Search results for: underwater target;

Authors: Sakshi Piplani, Ajit Kumar

Abstract:

Valproic acid (VPA) is the first synthetic therapeutic agent used to treat epileptic disorders, which account for affecting nearly 1% world population. Teratogenicity caused by VPA has prompted the search for next generation drug with better efficacy and lower side effects. Recent studies have posed HDAC8 as direct target of VPA that causes the teratogenic effect in foetus. We have employed molecular dynamics (MD) and docking simulations to understand the binding mode of VPA and their analogues onto HDAC8. A total of twenty 3D-structures of human HDAC8 isoforms were selected using BLAST-P search against PDB. Multiple sequence alignment was carried out using ClustalW and PDB-3F07 having least missing and mutated regions was selected for study. The missing residues of loop region were constructed using MODELLER and energy was minimized. A set of 216 structural analogues (>90% identity) of VPA were obtained from Pubchem and ZINC database and their energy was optimized with Chemsketch software using 3-D CHARMM-type force field. Four major neurotransmitters (GABAt, SSADH, α-KGDH, GAD) involved in anticonvulsant activity were docked with VPA and its analogues. Out of 216 analogues, 75 were selected on the basis of lower binding energy and inhibition constant as compared to VPA, thus predicted to have anti-convulsant activity. Selected hHDAC8 structure was then subjected to MD Simulation using licenced version YASARA with AMBER99SB force field. The structure was solvated in rectangular box of TIP3P. The simulation was carried out with periodic boundary conditions and electrostatic interactions and treated with Particle mesh Ewald algorithm. pH of system was set to 7.4, temperature 323K and pressure 1atm respectively. Simulation snapshots were stored every 25ps. The MD simulation was carried out for 20ns and pdb file of HDAC8 structure was saved every 2ns. The structures were analysed using castP and UCSF Chimera and most stabilized structure (20ns) was used for docking study. Molecular docking of 75 selected VPA-analogues with PDB-3F07 was performed using AUTODOCK4.2.6. Lamarckian Genetic Algorithm was used to generate conformations of docked ligand and structure. The docking study revealed that VPA and its analogues have more affinity towards ‘hydrophobic active site channel’, due to its hydrophobic properties and allows VPA and their analogues to take part in van der Waal interactions with TYR24, HIS42, VAL41, TYR20, SER138, TRP137 while TRP137 and SER138 showed hydrogen bonding interaction with VPA-analogues. 14 analogues showed better binding affinity than VPA. ADMET SAR server was used to predict the ADMET properties of selected VPA analogues for predicting their druggability. On the basis of ADMET screening, 09 molecules were selected and are being used for in-vivo evaluation using Danio rerio model.

Keywords: HDAC8, docking, molecular dynamics simulation, valproic acid

Procedia PDF Downloads 252

Authors: Milu T. Cherian, Sergio C. Chai, Morgan A. Casal, Taosheng Chen

Abstract:

This study aims to use CINPA1, a recently discovered small-molecule inhibitor of the xenobiotic receptor CAR (constitutive androstane receptor) for understanding the binding modes of CAR and to guide CAR-mediated gene expression profiling studies in human primary hepatocytes. CAR and PXR are xenobiotic sensors that respond to drugs and endobiotics by modulating the expression of metabolic genes that enhance detoxification and elimination. Elevated levels of drug metabolizing enzymes and efflux transporters resulting from CAR activation promote the elimination of chemotherapeutic agents leading to reduced therapeutic effectiveness. Multidrug resistance in tumors after chemotherapy could be associated with errant CAR activity, as shown in the case of neuroblastoma. CAR inhibitors used in combination with existing chemotherapeutics could be utilized to attenuate multidrug resistance and resensitize chemo-resistant cancer cells. CAR and PXR have many overlapping modulating ligands as well as many overlapping target genes which confounded attempts to understand and regulate receptor-specific activity. Through a directed screening approach we previously identified a new CAR inhibitor, CINPA1, which is novel in its ability to inhibit CAR function without activating PXR. The cellular mechanisms by which CINPA1 inhibits CAR function were also extensively examined along with its pharmacokinetic properties. CINPA1 binding was shown to change CAR-coregulator interactions as well as modify CAR recruitment at DNA response elements of regulated genes. CINPA1 was shown to be broken down in the liver to form two, mostly inactive, metabolites. The structure-activity differences of CINPA1 and its metabolites were used to guide computational modeling using the CAR-LBD structure. To rationalize how ligand binding may lead to different CAR pharmacology, an analysis of the docked poses of human CAR bound to CITCO (a CAR activator) vs. CINPA1 or the metabolites was conducted. From our modeling, strong hydrogen bonding of CINPA1 with N165 and H203 in the CAR-LBD was predicted. These residues were validated to be important for CINPA1 binding using single amino-acid CAR mutants in a CAR-mediated functional reporter assay. Also predicted were residues making key hydrophobic interactions with CINPA1 but not the inactive metabolites. Some of these hydrophobic amino acids were also identified and additionally, the differential coregulator interactions of these mutants were determined in mammalian two-hybrid systems. CINPA1 represents an excellent starting point for future optimization into highly relevant probe molecules to study the function of the CAR receptor in normal- and pathophysiology, and possible development of therapeutics (for e.g. use for resensitizing chemoresistant neuroblastoma cells).

Keywords: antagonist, chemoresistance, constitutive androstane receptor (CAR), multi-drug resistance, structure activity relationship (SAR), xenobiotic resistance

Procedia PDF Downloads 288

Authors: Faraj M. Elkhatri, Hana Ellafi

Abstract:

In recent years, there has been a growing recognition of the potential of marine-based functional foods and combination therapies in promoting a healthy lifestyle and exploring their effectiveness in preventing or treating diseases. The combination of marine bioactive compounds or extracts offers synergistic or enhancement effects through various mechanisms, including multi-target actions, improved bioavailability, enhanced bioactivity, and mitigation of potential adverse effects. Both the green-lipped mussel (GLM) and fucoidan derived from brown seaweed are rich in bioactivities. These two, mussel and fucoidan, have not been previously formulated together. This study aims to combine GLM oil from Perna canaliculus with low molecular weight fucoidan (LMWF) extracted from Undaria pinnatifida to investigate the unique mixture’s anti-inflammatory and antioxidant properties. The cytotoxicity of individual compounds and combinations was assessed using the MTT assay in (THP-1 and RAW264.7) cell lines. The anti-inflammatory activity of mussel-fucoidan was evaluated by treating LPS-stimulated human monocyte and macrophage (THP1-1) cells. Subsequently, the inflammatory cytokines released into the supernatant of these cell lines were quantified via ELISA. Antioxidant activity was determined by using the free radical scavenging assay (DPPH). DPPH assay demonstrated that the radical scavenging activity of the combinations, particularly at concentrations exceeding 1 mg/ml, showed a significantly higher percentage of inhibition when compared to the individual component. This suggests an enhancement effect when the two compounds are combined, leading to increased antioxidant activity. In terms of immunomodulatory activity, the individual compounds exhibited distinct behaviors. GLM oil displayed a higher ability to suppress the cytokine TNF- compared to LMWF. Interestingly, the LMWF fraction, when used individually, did not demonstrate TNF- suppression. However, when combined with GLM, the TNF- suppression (anti-inflammatory) activity of the combination was better than GLM or LWMF alone. This observation underscores the potential for enhancement interactions between the two components in terms of anti-inflammatory properties. This study revealed that each individual compound, LMWF, and GLM, possesses unique and notable bioactivity. The combination of these two individual compounds results in an enhancement effect, where the bioactivity of each is enhanced, creating a superior combination. This suggests that the combination of LMWF and GLM has the potential to offer a more potent and multifaceted therapeutic effect, particularly in the context of antioxidant and anti-inflammatory activities. These findings hold promise for the development of novel therapeutic interventions or supplements that harness the enhancement effects.

Keywords: formation damage, porosity loses, pore throat, quartz cement

Procedia PDF Downloads 57

Authors: Julia Córdoba

Abstract:

People are not completely autonomous, as we live in society; therefore, people could be defined as relationally dependent. The lack, decrease or loss of physical, psychological and/or social interdependence due to a disability situation is known as dependence. This is related to the need for help from another person in order to carry out activities of daily living. This population group lives with major social limitations that significantly reduce their participation and autonomy. They have high levels of stigma and invisibility from private environments (family and close networks), as well as from the public order (environment, community). The importance of this study lies in the fact that the lack of support and adjustments leads to what authors call the circle of exclusion. This circle describes how not accessing services - due to the difficulties caused by the disability situation impacts biological, social and psychological levels. This situation produces higher levels of exclusion and vulnerability. This study will focus on the process of autonomy and dependence of adults with disability from the model of disability proposed by the International Classification of Functioning, Health and Disability (ICF). The objectives are: i) to write down the relationship between autonomy and dependence based on socio-health variables and ii) to determine the relationship between the situation of autonomy and dependence and the expectations and interests of the participants. We propose a study that will use a survey technique through a previously validated virtual questionnaire. The data obtained will be analyzed using quantitative and qualitative methods for the details of the profiles obtained. No less than 200 questionnaires will be administered to people between 18 and 64 years of age who self-identify as having some degree of dependency due to disability. For the analysis of the results, the two main variables of autonomy and dependence will be considered. Socio-demographic variables such as age, gender identity, area of residence and family composition will be used. In relation to the biological dimension of the situation, the diagnosis, if any, and the type of disability will be asked. For the description of these profiles of autonomy and dependence, the following variables will be used: self-perception, decision-making, interests, expectations and life project, care of their health condition, support and social network, and labor and educational inclusion. The relationship between the target population and the variables collected provides several guidelines that could form the basis for the analysis of other research of interest in terms of self-perception, autonomy and dependence. The areas and situations where people state that they have greater possibilities to decide and have a say will be obtained. It will identify social (networks and support, educational background), demographic (age, gender identity and residence) and health-related variables (diagnosis and type of disability, quality of care) that may have a greater relationship with situations of dependency or autonomy. It will be studied whether the level of autonomy and/or dependence has an impact on the type of expectations and interests of the people surveyed.

Keywords: life project, disability, inclusion, autonomy

Procedia PDF Downloads 67

Authors: A. J. Olatunji, Adebolu Temitope Johnson

Abstract:

Groundwater samples were collected randomly from hand-dug wells and boreholes in parts of the Ado Ekiti metropolis and were subjected to quality assessment and characterization. Physicochemical analyses, which include the in-situ parameters (pH units, Turbidity, and Electrical Conductivity) and laboratory analysis of selected ionic concentrations, were carried out following standard methods. Hydrochemistry of the present study revealed relative mean concentrations of cations in the order Ca2+ > Na+ > Mg2+ > Cu2+> Fe > Mn2+ and that of anions: Cl- > NO3- > SO42- > F - respectively considering World Health Organisation Standard (WHO) range of values for potable water. The result shows that values of certain parameters (Total Dissolved Solid (TDS), Manganese, Calcium, Magnesium, Fluoride, and Sulphate) were below the Highest Desirable Level of the Standards, while values of some other parameters (pH Units, Electrical Conductivity, Turbidity, Alkalinity, Sodium, Copper, Chloride, and Total Hardness) were within the range of figures between Highest Desirable Level (HDL) and Maximum Permissible Level (MPL) of World Health Organization (WHO) drinking water Standards. The reduction in the mean concentration value of Total Dissolved Solids (TDS) of most borehole samples follows the fact that water had been allowed to settle in the overhead tanks before usage; we discussed and brainstormed in the course of sampling and agreed to take a sample that way because that represents what the people consume, it also shows an indication while there was slightly concentration increase of these soluble ions in hand-dug wells samples than borehole samples only with the exception of borehole sample seven BH7 because BH7 uses the mono-pumping system. These in-situ parameters and ionic concentrations were further displayed and or represented on bar charts along with the WHO standards for better pictorial clarifications. Deductions from field observation indices revealed the imprints of natural weathering, ion-exchange processes, and anthropogenic activities influencing groundwater quality. A strong degree of association was found to exist between sodium and chlorine ions in both hand-dug well and borehole groundwater samples through the use of Pearson’s correlation coefficient; this association can further be supported by the chemistry of the parent bedrock associated with the study area because the chemistry of groundwater is a replica of its host rock. The correlation of those two ions must have begun from the period of mountain building, indicating an identical source from which they were released to the groundwater. Moreover, considering the comparison of ionic species concentrations of all samples with the (WHO) standards, there were no anomalous increases or decreases in the laboratory analysis results; this simply reveals an insignificant state of pollution of the groundwater. The study and its sampling techniques were not set to target the likely area and extent of groundwater pollution but its portability. It could be said that the samples were safe for human consumption.

Keywords: groundwater, physicochemical, parameters ionic, concentrations, WHO standards

Procedia PDF Downloads 40

Authors: M. Shahin Alam, Satoru Takahashi, Mariko Itoh, Miyuki Komura, Mayuko Suzuki, Natthanan Sangsriratanakul, Kazuaki Takehara

Abstract:

Cleaning and disinfection are key components of routine biosecurity in livestock farming and food processing industry. The usage of suitable disinfectants and their proper concentration are important factors for a successful biosecurity program. Disinfectants have optimum bactericidal and virucidal efficacies at temperatures above 20°C, but very few studies on application and effectiveness of disinfectants at low temperatures have been done. In the present study, the bactericidal efficacies of food additive grade calcium hydroxide (FdCa(OH)), quaternary ammonium compound (QAC) and their mixture, were investigated under different conditions, including time, organic materials (fetal bovine serum: FBS) and temperature, either in suspension or in carrier test. Salmonella Infantis and Escherichia coli, which are the most prevalent gram negative bacteria in commercial poultry housing and food processing industry, were used in this study. Initially, we evaluated these disinfectants at two different temperatures (4°C and room temperature (RT) (25°C ± 2°C)) and 7 contact times (0, 5 and 30 sec, 1, 3, 20 and 30 min), with suspension tests either in the presence or absence of 5% FBS. Secondly, we investigated the bactericidal efficacies of these disinfectants by carrier tests (rubber, stainless steel and plastic) at same temperatures and 4 contact times (30 sec, 1, 3, and 5 min). Then, we compared the bactericidal efficacies of each disinfectant within their mixtures, as follows. When QAC was diluted with redistilled water (dW2) at 1: 500 (QACx500) to obtain the final concentration of didecyl-dimethylammonium chloride (DDAC) of 200 ppm, it could inactivate Salmonella Infantis within 5 sec at RT either with or without 5% FBS in suspension test; however, at 4°C it required 30 min in presence of 5% FBS. FdCa(OH)2 solution alone could inactivate bacteria within 1 min both at RT and 4°C even with 5% FBS. While FdCa(OH)2 powder was added at final concentration 0.2% to QACx500 (Mix500), the mixture could inactivate bacteria within 30 sec and 5 sec, respectively, with or without 5% FBS at 4°C. The findings from the suspension test indicated that low temperature inhibited the bactericidal efficacy of QAC, whereas Mix500 was effective, regardless of short contact time and low temperature, even with 5% FBS. In the carrier test, single disinfectant required bit more time to inactivate bacteria on rubber and plastic surfaces than on stainless steel. However, Mix500 could inactivate S. Infantis on rubber, stainless steel and plastic surfaces within 30 sec and 1 min, respectively, at RT and 4°C; but, for E. coli, it required only 30 sec at both temperatures. So, synergistic effects were observed on different carriers at both temperatures. For a successful enhancement of biosecurity during winter, the disinfectants should be selected that could have short contact times with optimum efficacy against the target pathogen. The present study findings help farmers to make proper strategies for application of disinfectants in their livestock farming and food processing industry.

Keywords: carrier, food additive grade calcium hydroxide (FdCa(OH)₂), quaternary ammonium compound, synergistic effects

Procedia PDF Downloads 294

Authors: Mohamed Elkashouty, Mohamed Yehia, Ahmed Tawfuk

Abstract:

The study area is located in the southern part of Giza Governorate at both side of the Nile Valley. A combination of major and trace elements have been used to classify surface- and ground-waters in El Kurimat village, Egypt. The main purpose of the project is to investigate the surface-and ground-waters quality and hydrochemical evaluation. The situation is further complicated by contamination with lithogenic and anthropogenic (agricultural and sewage wastewaters) sources and low groundwater management strategies. The Quaternary aquifer consists of sands and gravels of Pleistocene age intercalated with clay lenses and overlain by silty clay aquitard (Holocene). The semi-pervious silty clay aquitard of the Holocene Nile sediments cover the Quaternary aquifer in most areas. The groundwater flows generally from southwest to northeast. To achieve this target, thirty five and seventy three samples were collected from surface– and ground-waters within summer and winter seasons 2009-2010). Total dissolved solids (TDS), cations, anions, NO2, NO3, PO4 , Al, Ba, Cd, Co, Cr, Cu, Fe, Mn, Ni, Pb, Zn, As, F, Sb, Se, Sn, Sr and V) were determined in water samples. Grain size analysis was achieved to eight soil samples and measured the organic matter percent in different fractions. The TDS concentration is high in Arab El Ein canal by lithogenic and anthropogenic sources. The average concentrations of TDS in the River Nile are 245 (summer) and 254 ppm (winter). NO3 content ranges from 1.7 to 12 mg/l (summer), while in winter it ranges from 0.4 to 2.4. Most of the toxic metal concentrations are below the drinking and irrigation guidelines except Mn, V, Cr, Al, and Fe, which are higher than the guidelines in some canals and drains. The TDS concentration in groundwater increases toward northeastern and northwestern part of the study area (i.e. toward limestone plateau). It is due to hydrogeological interconnection between Quaternary and Eocene aquifer (saline water), wastewater dump and recharge from wadi El Atfihi wastewater. There is a good match between the hydrogeology and the hydrogeochemistry. Total dissolved solid in groundwater increases toward southwestern part, may be due to hydrogeological interconnection between Quaternary and Eocene aquifer and leakage from agricultural waste water of El Mohut drain. Fe, Mn, Cr, Al, PO4 and NO3 concentrations are high due to anthropogenic sources, therefore they are unsuitable for drinking. The average concentration of Cr, Cu, Fe, Mn &Zn are higher in winter than those in summer due to winter drought. The organic matter content in soil are increases in the northeastern and southwestern part, with different fractions, sue to agricultural wastewaters. Reused of contaminated surface- and ground-waters samples by mixing with fresh water (By AquaChem) was estimated to increase the income per capita.

Keywords: surface water, groundwater, major ions, toxic metals

Procedia PDF Downloads 293

Authors: Vineeta Sirohi

Abstract:

The development of critical skills and competencies becomes imperative for young people to cope with the unpredicted challenges of the time and prepare for work and life. Recognizing that education has a critical role in reaching sustainability goals as emphasized by 2030 agenda for sustainability development, educating youth in global competence, meta-cognitive competencies, and skills from the initial stages of formal education are vital. Further, educating for global competence would help in developing work readiness and boost employability. Vocational education and training in India as envisaged in various policy documents remain marginalized in practice as compared to general education. The country is still far away from the national policy goal of tracking 25% of the secondary students at grade eleven and twelve under the vocational stream. In recent years, the importance of skill development has been recognized in the present context of globalization and change in the demographic structure of the Indian population. As a result, it has become a national policy priority and taken up with renewed focus by the government, which has set the target of skilling 500 million people by 2022. This paper provides an overview of the policies, practices, and current status of vocational education and training in India supported by statistics from the National Sample Survey, the official statistics of India. The national policy documents and annual reports of the organizations actively involved in vocational education and training have also been examined to capture relevant data and information. It has also highlighted major initiatives taken by the government to promote skill development. The data indicates that in the age group 15-59 years, only 2.2 percent reported having received formal vocational training, and 8.6 percent have received non-formal vocational training, whereas 88.3 percent did not receive any vocational training. At present, the coverage of vocational education is abysmal as less than 5 percent of the students are covered by the vocational education programme. Besides, launching various schemes to address the mismatch of skills supply and demand, the government through its National Policy on Skill Development and Entrepreneurship 2015 proposes to bring about inclusivity by bridging the gender, social and sectoral divide, ensuring that the skilling needs of socially disadvantaged and marginalized groups are appropriately addressed. It is fundamental that the curriculum is aligned with the demands of the labor market, incorporating more of the entrepreneur skills. Creating nonfarm employment opportunities for educated youth will be a challenge for the country in the near future. Hence, there is a need to formulate specific skill development programs for this sector and also programs for upgrading their skills to enhance their employability. There is a need to promote female participation in work and in non-traditional courses. Moreover, rigorous research and development of a robust information base for skills are required to inform policy decisions on vocational education and training.

Keywords: policy, skill, training, vocational education

Procedia PDF Downloads 153

Authors: Geanderson Eduardo Ambrósio, Dênis Antônio Da Cunha, Marcel Viana Pires

Abstract:

Historically, human development has been based on economic gains associated with intensive energy activities, which often are exhaustive in the emission of Greenhouse Gases (GHGs). It requires the establishment of targets for mitigation of GHGs in order to disassociate the human development from emissions and prevent further climate change. Brazil presents itself as one of the most GHGs emitters and it is of critical importance to discuss such reductions in intra-national framework with the objective of distributional equity to explore its full mitigation potential without compromising the development of less developed societies. This research displays some incipient considerations about which Brazil’s micro-regions should reduce, when the reductions should be initiated and what its magnitude should be. We started with the methodological assumption that human development and GHGs emissions arise in the future as their behavior was observed in the past. Furthermore, we assume that once a micro-region became developed, it is able to maintain gains in human development without the need of keep growing GHGs emissions rates. The human development index and the carbon dioxide equivalent emissions (CO2e) were extrapolated to the year 2050, which allowed us to calculate when the micro-regions will become developed and the mass of GHG’s emitted. The results indicate that Brazil must throw 300 GT CO2e in the atmosphere between 2011 and 2050, of which only 50 GT will be issued by micro-regions before it’s develop and 250 GT will be released after development. We also determined national mitigation targets and structured reduction schemes where only the developed micro-regions would be required to reduce. The micro-region of São Paulo, the most developed of the country, should be also the one that reduces emissions at most, emitting, in 2050, 90% less than the value observed in 2010. On the other hand, less developed micro-regions will be responsible for less impactful reductions, i.e. Vale do Ipanema will issue in 2050 only 10% below the value observed in 2010. Such methodological assumption would lead the country to issue, in 2050, 56.5% lower than that observed in 2010, so that the cumulative emissions between 2011 and 2050 would reduce by 130 GT CO2e over the initial projection. The fact of associating the magnitude of the reductions to the level of human development of the micro-regions encourages the adoption of policies that favor both variables as the governmental planner will have to deal with both the increasing demand for higher standards of living and with the increasing magnitude of reducing emissions. However, if economic agents do not act proactively in local and national level, the country is closer to the scenario in which emits more than the one in which mitigates emissions. The research highlighted the importance of considering the heterogeneity in determining individual mitigation targets and also ratified the theoretical and methodological feasibility to allocate larger share of contribution for those who historically emitted more. It is understood that the proposals and discussions presented should be considered in mitigation policy formulation in Brazil regardless of the adopted reduction target.

Keywords: greenhouse gases, human development, mitigation, intensive energy activities

Procedia PDF Downloads 320

Authors: Julia Ive, Lucia Specia

Abstract:

Understanding and detecting toxicity is an important problem to support safer human interactions online. Our work focuses on the important problem of contextual toxicity detection, where automated classifiers are tasked with determining whether a short textual segment (usually a sentence) is toxic within its conversational context. We use “toxicity” as an umbrella term to denote a number of variants commonly named in the literature, including hate, abuse, offence, among others. Detecting toxicity in context is a non-trivial problem and has been addressed by very few previous studies. These previous studies have analysed the influence of conversational context in human perception of toxicity in controlled experiments and concluded that humans rarely change their judgements in the presence of context. They have also evaluated contextual detection models based on state-of-the-art Deep Learning and Natural Language Processing (NLP) techniques. Counterintuitively, they reached the general conclusion that computational models tend to suffer performance degradation in the presence of context. We challenge these empirical observations by devising better contextual predictive models that also rely on NLP data augmentation techniques to create larger and better data. In our study, we start by further analysing the human perception of toxicity in conversational data (i.e., tweets), in the absence versus presence of context, in this case, previous tweets in the same conversational thread. We observed that the conclusions of previous work on human perception are mainly due to data issues: The contextual data available does not provide sufficient evidence that context is indeed important (even for humans). The data problem is common in current toxicity datasets: cases labelled as toxic are either obviously toxic (i.e., overt toxicity with swear, racist, etc. words), and thus context does is not needed for a decision, or are ambiguous, vague or unclear even in the presence of context; in addition, the data contains labeling inconsistencies. To address this problem, we propose to automatically generate contextual samples where toxicity is not obvious (i.e., covert cases) without context or where different contexts can lead to different toxicity judgements for the same tweet. We generate toxic and non-toxic utterances conditioned on the context or on target tweets using a range of techniques for controlled text generation(e.g., Generative Adversarial Networks and steering techniques). On the contextual detection models, we posit that their poor performance is due to limitations on both of the data they are trained on (same problems stated above) and the architectures they use, which are not able to leverage context in effective ways. To improve on that, we propose text classification architectures that take the hierarchy of conversational utterances into account. In experiments benchmarking ours against previous models on existing and automatically generated data, we show that both data and architectural choices are very important. Our model achieves substantial performance improvements as compared to the baselines that are non-contextual or contextual but agnostic of the conversation structure.

Keywords: contextual toxicity detection, data augmentation, hierarchical text classification models, natural language processing

Procedia PDF Downloads 170

Authors: Natalia V. Beloglazova, Pieterjan Lenain, Martin Hedstrom, Dietmar Knopp, Sarah De Saeger

Abstract:

In recent years polycyclic aromatic hydrocarbons (PAHs), which represent a hazard to humans and entire ecosystem, have been receiving an increased interest due to their mutagenic, carcinogenic and endocrine disrupting properties. They are formed in all incomplete combustion processes of organic matter and, as a consequence, ubiquitous in the environment. Benzo(a)pyrene (BaP) is on the priority list published by the Environmental Agency (US EPA) as the first PAH to be identified as a carcinogen and has often been used as a marker for PAHs contamination in general. It can be found in different types of water samples, therefore, the European Commission set up a limit value of 10 ng L–1 (10 ppt) for BAP in water intended for human consumption. Generally, different chromatographic techniques are used for PAHs determination, but these assays require pre-concentration of analyte, create large amounts of solvent waste, and are relatively time consuming and difficult to perform on-site. An alternative robust, stand-alone, and preferably cheap solution is needed. For example, a sensing unit which can be submerged in a river to monitor and continuously sample BaP. An affinity sensor based on capacitive transduction was developed. Natural antibodies or their synthetic analogues can be used as ligands. Ideally the sensor should operate independently over a longer period of time, e.g. several weeks or months, therefore the use of molecularly imprinted polymers (MIPs) was discussed. MIPs are synthetic antibodies which are selective for a chosen target molecule. Their robustness allows application in environments for which biological recognition elements are unsuitable or denature. They can be reused multiple times, which is essential to meet the stand-alone requirement. BaP is a highly lipophilic compound and does not contain any functional groups in its structure, thus excluding non-covalent imprinting methods based on ionic interactions. Instead, the MIPs syntheses were based on non-covalent hydrophobic and π-π interactions. Different polymerization strategies were compared and the best results were demonstrated by the MIPs produced using electropolymerization. 4-vinylpyridin (VP) and divinylbenzene (DVB) were used as monomer and cross-linker in the polymerization reaction. The selectivity and recovery of the MIP were compared to a non-imprinted polymer (NIP). Electrodes were functionalized with natural receptor (monoclonal anti-BaP antibody) and with MIPs selective towards BaP. Different sets of electrodes were evaluated and their properties such as sensitivity, selectivity and linear range were determined and compared. It was found that both receptor can reach the cut-off level comparable to the established ML, and despite the fact that the antibody showed the better cross-reactivity and affinity, MIPs were more convenient receptor due to their ability to regenerate and stability in river till 7 days.

Keywords: antibody, benzo(a)pyrene, capacitive sensor, MIPs, river water

Procedia PDF Downloads 303

Authors: Aikaterini Tavoulari, Mike Richardson

Abstract:

Objective: This abstract presents a multisensory participatory design project, inspired by a deafblind PhD student's ambition to climb Mount Everest. The project aims to explore accessible routes for filmmaking and video content creation, catering to the needs of individuals with hearing and sight loss. By engaging participants from the Southwest area of England, recruited through multiple networks, the project seeks to gather qualitative data and insights to inform the development of inclusive media practices. Design: It will be a community-based participatory research design. The workshop will feature various stations that stimulate different senses, such as scent, touch, sight, hearing as well as movement. Participants will have the opportunity to engage with these multisensory experiences, providing valuable feedback on their effectiveness and potential for enhancing accessibility in filmmaking and video content. Methods: Brief semi-structured interviews will be conducted to collect qualitative data, allowing participants to share their perspectives, challenges, and suggestions for improvement. The participatory design approach emphasizes the importance of involving the target audience in the creative process. By actively engaging individuals with hearing and sight loss, the project aims to ensure that their needs and preferences are central to the development of accessible filmmaking techniques and video content. This collaborative effort seeks to bridge the gap between content creators and diverse audiences, fostering a more inclusive media landscape. Results: The findings from this study will contribute to the growing body of research on accessible filmmaking and video content creation. Via inductive thematic analysis of the qualitative data collected through interviews and observations, the researchers aim to identify key themes, challenges, and opportunities for creating engaging and inclusive media experiences for deafblind audiences. The insights will inform the development of best practices and guidelines for accessible filmmaking, empowering content creators to produce more inclusive and immersive video content. Conclusion: The abstract targets the hybrid International Conference for Disability and Diversity in Canada (January 2025), as this platform provides an excellent opportunity to share the outcomes of the project with a global audience of researchers, practitioners, and advocates working towards inclusivity and accessibility in various disability domains. By presenting this research at the conference in person, the authors aim to contribute to the ongoing discourse on disability and diversity, highlighting the importance of multisensory experiences and participatory design in creating accessible media content for the deafblind community and the community with sensory impairments more broadly.

Keywords: vision impairment, hearing impairment, deafblindness, accessibility, filmmaking

Procedia PDF Downloads 43

Authors: Oliver Bertram, Leonel Akoto Chama

Abstract:

In today's civil transport aircraft, the design of flight control systems is based on the experience gained from previous aircraft configurations with a clear distinction between primary and secondary flight control functions for controlling the aircraft altitude and trajectory. Significant system improvements are now seen particularly in multifunctional moveable concepts where the flight control functions are no longer considered separate but integral. This allows new functions to be implemented in order to improve the overall aircraft performance. However, the classical design process of flight controls is sequential and insufficiently interdisciplinary. In particular, the systems discipline is involved only rudimentarily in the early phase. In many cases, the task of systems design is limited to meeting the requirements of the upstream disciplines, which may lead to integration problems later. For this reason, approaching design with an incremental development is required to reduce the risk of a complete redesign. Although the potential and the path to multifunctional moveable concepts are shown, the complete re-engineering of aircraft concepts with less classic moveable concepts is associated with a considerable risk for the design due to the lack of design methods. This represents an obstacle to major leaps in technology. This gap in state of the art is even further increased if, in the future, unconventional aircraft configurations shall be considered, where no reference data or architectures are available. This means that the use of the above-mentioned experience-based approach used for conventional configurations is limited and not applicable to the next generation of aircraft. In particular, there is a need for methods and tools for a rapid trade-off between new multifunctional flight control systems architectures. To close this gap in the state of the art, an integrated system-driven design process for multifunctional flight control systems of non-classical aircraft configurations will be presented. The overall goal of the design process is to find optimal solutions for single or combined target criteria in a fast process from the very large solution space for the flight control system. In contrast to the state of the art, all disciplines are involved for a holistic design in an integrated rather than a sequential process. To emphasize the systems discipline, this paper focuses on the methodology for designing moveable actuation systems in the context of this integrated design process of multifunctional moveables. The methodology includes different approaches for creating system architectures, component design methods as well as the necessary process outputs to evaluate the systems. An application example of a reference configuration is used to demonstrate the process and validate the results. For this, new unconventional hydraulic and electrical flight control system architectures are calculated which result from the higher requirements for multifunctional moveable concept. In addition to typical key performance indicators such as mass and required power requirements, the results regarding the feasibility and wing integration aspects of the system components are examined and discussed here. This is intended to show how the systems design can influence and drive the wing and overall aircraft design.

Keywords: actuation systems, flight control surfaces, multi-functional movables, wing design process

Procedia PDF Downloads 144

Authors: Ghazal Faraj, András Micsik

Abstract:

Shapes Constraint Language (SHACL), a World Wide Web Consortium (W3C) language, provides well-defined shapes and RDF graphs, named "shape graphs". These shape graphs validate other resource description framework (RDF) graphs which are called "data graphs". The structural features of SHACL permit generating a variety of conditions to evaluate string matching patterns, value type, and other constraints. Moreover, the framework of SHACL supports high-level validation by expressing more complex conditions in languages such as SPARQL protocol and RDF Query Language (SPARQL). SHACL includes two parts: SHACL Core and SHACL-SPARQL. SHACL Core includes all shapes that cover the most frequent constraint components. While SHACL-SPARQL is an extension that allows SHACL to express more complex customized constraints. Validating the efficacy of dataset mapping is an essential component of reconciled data mechanisms, as the enhancement of different datasets linking is a sustainable process. The conventional validation methods are the semantic reasoner and SPARQL queries. The former checks formalization errors and data type inconsistency, while the latter validates the data contradiction. After executing SPARQL queries, the retrieved information needs to be checked manually by an expert. However, this methodology is time-consuming and inaccurate as it does not test the mapping model comprehensively. Therefore, there is a serious need to expose a new methodology that covers the entire validation aspects for linking and mapping diverse datasets. Our goal is to conduct a new approach to achieve optimal validation outcomes. The first step towards this goal is implementing SHACL to validate the mapping between the International Committee for Documentation (CIDOC) conceptual reference model (CRM) and one of its ontologies. To initiate this project successfully, a thorough understanding of both source and target ontologies was required. Subsequently, the proper environment to run SHACL and its shape graphs were determined. As a case study, we performed SHACL over a CIDOC-CRM dataset after running a Pellet reasoner via the Protégé program. The applied validation falls under multiple categories: a) data type validation which constrains whether the source data is mapped to the correct data type. For instance, checking whether a birthdate is assigned to xsd:datetime and linked to Person entity via crm:P82a_begin_of_the_begin property. b) Data integrity validation which detects inconsistent data. For instance, inspecting whether a person's birthdate occurred before any of the linked event creation dates. The expected results of our work are: 1) highlighting validation techniques and categories, 2) selecting the most suitable techniques for those various categories of validation tasks. The next plan is to establish a comprehensive validation model and generate SHACL shapes automatically.

Keywords: SHACL, CIDOC-CRM, SPARQL, validation of ontology mapping

Procedia PDF Downloads 253

Authors: Bryan Low

Abstract:

In the coming decades, the global maritime industry will face a most formidable environmental challenge -achieving net zero carbon emissions by 2050. To meet this target, the Maritime Port Authority of Singapore (MPA) has worked to establish green shipping and digital corridors with ports of several other countries around the world where ships will use low-carbon alternative fuels such as ammonia for power generation. While this paradigm shift to the bunkering of greener fuels is encouraging, fuels like ammonia will also introduce a new and unique type of environmental risk in the unlikely scenario of a spill. While numerous modelling studies have been conducted for oil spills and their associated environmental impact on coastal and marine ecosystems, ammonia spills are comparatively less well understood. For example, there is a knowledge gap regarding how the complex hydrodynamic conditions of the Singapore Straits may influence the dispersion of a hypothetical ammonia plume, which has different physical and chemical properties compared to an oil slick. Chemically, ammonia can be absorbed by phytoplankton, thus altering the balance of the marine nitrogen cycle. Biologically, ammonia generally serves the role of a nutrient in coastal ecosystems at lower concentrations. However, at higher concentrations, it has been found to be toxic to many local species. It may also have the potential to trigger eutrophication and harmful algal blooms (HABs) in coastal waters, depending on local hydrodynamic conditions. Thus, the key objective of this research paper is to support the development of a model-based forecasting system that can predict ammonia plume behaviour in coastal waters, given prevailing hydrodynamic conditions and their environmental impact. This will be essential as ammonia bunkering becomes more commonplace in Singapore’s ports and around the world. Specifically, this system must be able to assess the HAB-triggering potential of an ammonia plume, as well as its lethal and sub-lethal toxic effects on local species. This will allow the relevant authorities to better plan risk mitigation measures or choose a time window with the ideal hydrodynamic conditions to conduct ammonia bunkering operations with minimal risk. In this paper, we present the first part of such a forecasting system: a jointly coupled hydrodynamic-water quality model that can capture how advection-diffusion processes driven by ocean currents influence plume behaviour and how the plume interacts with the marine nitrogen cycle. The model is then applied to various ammonia spill scenarios where the results are discussed in the context of current ammonia toxicity guidelines, impact on local ecosystems, and mitigation measures for future bunkering operations conducted in the Singapore Straits.

Keywords: ammonia bunkering, forecasting, harmful algal blooms, hydrodynamics, marine nitrogen cycle, oceanography, water quality modeling

Procedia PDF Downloads 83

Authors: Sergio J. Calleja, Adria Roca, José D. Santotoribio

Abstract:

Pancreatic endocrine diseases include pathologies like insulin resistance (IR), prediabetes, and type 2 diabetes mellitus (DM2). Some of them are highly prevalent in the U.S.—40% of U.S. adults have IR, 38% of U.S. adults have prediabetes, and 12% of U.S. adults have DM2—, as reported by the National Center for Biotechnology Information (NCBI). Building upon this imperative, the objective of the present study was to develop a non-invasive test for the assessment of the patient’s pancreatic endocrine function and to evaluate its accuracy in detecting various pancreatic endocrine diseases, such as IR, prediabetes, and DM2. This approach to a routine blood and urine test is based around serum and urine biomarkers. It is made by the combination of several independent public algorithms, such as the Adult Treatment Panel III (ATP-III), triglycerides and glucose (TyG) index, homeostasis model assessment-insulin resistance (HOMA-IR), HOMA-2, and the quantitative insulin-sensitivity check index (QUICKI). Additionally, it incorporates essential measurements such as the creatinine clearance, estimated glomerular filtration rate (eGFR), urine albumin-to-creatinine ratio (ACR), and urinalysis, which are helpful to achieve a full image of the patient’s pancreatic endocrine disease. To evaluate the estimated accuracy of this test, an iterative process was performed by a machine learning (ML) algorithm, with a training set of 9,391 patients. The sensitivity achieved was 97.98% and the specificity was 99.13%. Consequently, the area under the receiver operating characteristic (AUROC) curve, the positive predictive value (PPV), and the negative predictive value (NPV) were 92.48%, 99.12%, and 98.00%, respectively. The algorithm was validated with a randomized controlled trial (RCT) with a target sample size (n) of 314 patients. However, 50 patients were initially excluded from the study, because they had ongoing clinically diagnosed pathologies, symptoms or signs, so the n dropped to 264 patients. Then, 110 patients were excluded because they didn’t show up at the clinical facility for any of the follow-up visits—this is a critical point to improve for the upcoming RCT, since the cost of each patient is very high and for this RCT almost a third of the patients already tested were lost—, so the new n consisted of 154 patients. After that, 2 patients were excluded, because some of their laboratory parameters and/or clinical information were wrong or incorrect. Thus, a final n of 152 patients was achieved. In this validation set, the results obtained were: 100.00% sensitivity, 100.00% specificity, 100.00% AUROC, 100.00% PPV, and 100.00% NPV. These results suggest that this approach to a routine blood and urine test holds promise in providing timely and accurate diagnoses of pancreatic endocrine diseases, particularly among individuals aged 40 and above. Given the current epidemiological state of these type of diseases, these findings underscore the significance of early detection. Furthermore, they advocate for further exploration, prompting the intention to conduct a clinical trial involving 26,000 participants (from March 2025 to December 2026).

Keywords: algorithm, diabetes, laboratory medicine, non-invasive

Procedia PDF Downloads 34

Authors: M. Invigorito, G. Elia, M. Panelli

Abstract:

Hybrid propulsion combines beneficial properties of both solid and liquid rockets, such as multiple restarts, throttability as well as simplicity and reduced costs. A nitrous oxide (N2O)/paraffin-based hybrid rocket engine demonstrator is currently under development at the Italian Aerospace Research Center (CIRA) within the national research program HYPROB, funded by the Italian Ministry of Research. Nitrous oxide belongs to the class of self-pressurizing propellants that exhibit a high vapor pressure at standard ambient temperature. This peculiar feature makes those fluids very attractive for space rocket applications because it avoids the use of complex pressurization systems, leading to great benefits in terms of weight savings and reliability. To avoid feed-system-coupled instabilities, the phase change is required to occur through the injectors. In this regard, the oxidizer is stored in liquid condition while target chamber pressures are designed to lie below vapor pressure. The consequent cavitation and flash vaporization constitute a remarkably complex phenomenology that arises great modelling challenges. Thus, it is clear that the design of the injection system is fundamental for the full exploitation of hybrid rocket engine throttability. The Analytical Hierarchy Process has been used to select the injection architecture as best compromise among different design criteria such as functionality, technology innovation and cost. The impossibility to use engineering simplified relations for the dimensioning of the injectors led to the needs of applying a numerical approach based on OpenFOAM®. The numerical tool has been validated with selected experimental data from literature. Quantitative, as well as qualitative comparisons are performed in terms of mass flow rate and pressure drop across the injector for several operating conditions. The results show satisfactory agreement with the experimental data. Modeling assumptions, together with their impact on numerical predictions are discussed in the paper. Once assessed the reliability of the numerical tool, the injection plate has been designed and sized to guarantee the required amount of oxidizer in the combustion chamber and therefore to assure high combustion efficiency. To this purpose, the plate has been designed with multiple injectors whose number and diameter have been selected in order to reach the requested mass flow rate for the two operating conditions of maximum and minimum thrust. The overall design has been finally verified through three-dimensional computations in cavitating non-reacting conditions and it has been verified that the proposed design solution is able to guarantee the requested values of mass flow rates.

Keywords: hybrid rocket, injection system design, OpenFOAM®, cavitation

Procedia PDF Downloads 216

Authors: Yildiz Stella Dak, Jale Tezcan

Abstract:

Ground motion models that relate a strong motion parameter of interest to a set of predictive seismological variables describing the earthquake source, the propagation path of the seismic wave, and the local site conditions constitute a critical component of seismic hazard analyses. When a sufficient number of strong motion records are available, ground motion relations are developed using statistical analysis of the recorded ground motion data. In regions lacking a sufficient number of recordings, a synthetic database is developed using stochastic, theoretical or hybrid approaches. Regardless of the manner the database was developed, ground motion relations are developed using regression analysis. Development of a ground motion relation is a challenging process which inevitably requires the modeler to make subjective decisions regarding the inclusion criteria of the recordings, the functional form of the model and the set of seismological variables to be included in the model. Because these decisions are critically important to the validity and the applicability of the model, there is a continuous interest on procedures that will facilitate the development of ground motion models. This paper proposes the use of the Least Absolute Shrinkage and Selection Operator (LASSO) in selecting the set predictive seismological variables to be used in developing a ground motion relation. The LASSO can be described as a penalized regression technique with a built-in capability of variable selection. Similar to the ridge regression, the LASSO is based on the idea of shrinking the regression coefficients to reduce the variance of the model. Unlike ridge regression, where the coefficients are shrunk but never set equal to zero, the LASSO sets some of the coefficients exactly to zero, effectively performing variable selection. Given a set of candidate input variables and the output variable of interest, LASSO allows ranking the input variables in terms of their relative importance, thereby facilitating the selection of the set of variables to be included in the model. Because the risk of overfitting increases as the ratio of the number of predictors to the number of recordings increases, selection of a compact set of variables is important in cases where a small number of recordings are available. In addition, identification of a small set of variables can improve the interpretability of the resulting model, especially when there is a large number of candidate predictors. A practical application of the proposed approach is presented, using more than 600 recordings from the National Geospatial-Intelligence Agency (NGA) database, where the effect of a set of seismological predictors on the 5% damped maximum direction spectral acceleration is investigated. The set of candidate predictors considered are Magnitude, Rrup, Vs30. Using LASSO, the relative importance of the candidate predictors has been ranked. Regression models with increasing levels of complexity were constructed using one, two, three, and four best predictors, and the models’ ability to explain the observed variance in the target variable have been compared. The bias-variance trade-off in the context of model selection is discussed.

Keywords: ground motion modeling, least absolute shrinkage and selection operator, penalized regression, variable selection

Procedia PDF Downloads 330

Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

Abstract:

Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

Procedia PDF Downloads 71

Authors: Tak Mau Simon Chan, Ying Chuen Lance Chan

Abstract:

Homelessness has been a popular and controversial debate in Hong Kong, a city which is densely populated and well-known for very expensive housing. The constitution of the homeless as threats to the community and environmental hygiene is ambiguous and debatable in the Hong Kong context. The lack of an intervention model is the critical research gap thus far, aside from the tangible services delivered. The life story approach (LSA), with its unique humanistic orientation, has been well applied in recent decades to depict the needs of various target groups, but not the homeless. It is argued that the life story approach (LSA), which has been employed by health professionals in the landscape of dementia, and health and social care settings, can be used as a reference in the local Chinese context through indigenization. This study, therefore, captures the viewpoints of service providers and users by constructing an indigenous intervention model that refers to the LSA in serving the chronically homeless. By informing 13 social workers and 27 homeless individuals in 8 focus groups whilst 12 homeless individuals have participated in individual in-depth interviews, a framework of LSA in homeless people is proposed. Through thematic analysis, three main themes of their life stories was generated, namely, the family, negative experiences and identity transformation. The three domains solidified framework that not only can be applied to the homeless, but also other disadvantaged groups in the Chinese context. Based on the three domains of family, negative experiences and identity transformation, the model is applied in the daily practices of social workers who help the homeless. The domain of family encompasses familial relationships from the past to the present to the speculated future with ten sub-themes. The domain of negative experiences includes seven sub-themes, with reference to the deviant behavior committed. The last domain, identity transformation, incorporates the awareness and redefining of one’s identity and there are a total of seven sub-themes. The first two domains are important components of personal histories while the third is more of an unknown, exploratory and yet to-be-redefined territory which has a more positive and constructive orientation towards developing one’s identity and life meaning. The longitudinal temporal dimension of moving from the past – present - future enriches the meaning making process, facilitates the integration of life experiences and maintains a more hopeful dialogue. The model is tested and its effectiveness is measured by using qualitative and quantitative methods to affirm the extent that it is relevant to the local context. First, it contributes to providing a clear guideline for social workers who can use the approach as a reference source. Secondly, the framework acts as a new intervention means to address problem saturated stories and the intangible needs of the homeless. Thirdly, the model extends the application to beyond health related issues. Last but not least, the model is highly relevant to the local indigenous context.

Keywords: homeless, indigenous intervention, life story approach, social work practice

Procedia PDF Downloads 296

Authors: Fabrizio Ascione, Martina Borrelli, Rosa Francesca De Masi, Silvia Ruggiero, Giuseppe Peter Vanoli

Abstract:

The Directive 2010/31/EC 'Directive of the European Parliament and of the Council of 19 may 2010 on the energy performance of buildings' moved the targets of the previous version toward more ambitious targets, for instance by establishing that, by 31 December 2020, all new buildings should demand nearly zero-energy. Moreover, the demonstrative role of public buildings is strongly affirmed so that also the target nearly zero-energy buildings is anticipated, in January 2019. On the other hand, given the very low turn-over rate of buildings (in Europe, it ranges between 1-3%/yearly), each policy that does not consider the renovation of the existing building stock cannot be effective in the short and medium periods. According to this proposal, the study provides a novel, holistic approach to design the refurbishment of educational buildings in colder cities of Mediterranean regions enabling stakeholders to understand the uncertainty to use numerical modelling and the real environmental and economic impacts of adopting some energy efficiency technologies. The case study is a university building of Molise region in the centre of Italy. The proposed approach is based on the application of the cost-optimal methodology as it is shown in the Delegate Regulation 244/2012 and Guidelines of the European Commission, for evaluating the cost-optimal level of energy performance with a macroeconomic approach. This means that the refurbishment scenario should correspond to the configuration that leads to lowest global cost during the estimated economic life-cycle, taking into account not only the investment cost but also the operational costs, linked to energy consumption and polluting emissions. The definition of the reference building has been supported by various in-situ surveys, investigations, evaluations of the indoor comfort. Data collection can be divided into five categories: 1) geometrical features; 2) building envelope audit; 3) technical system and equipment characterization; 4) building use and thermal zones definition; 5) energy building data. For each category, the required measures have been indicated with some suggestions for the identifications of spatial distribution and timing of the measurements. With reference to the case study, the collected data, together with a comparison with energy bills, allowed a proper calibration of a numerical model suitable for the hourly energy simulation by means of EnergyPlus. Around 30 measures/packages of energy, efficiency measure has been taken into account both on the envelope than regarding plant systems. Starting from results, two-point will be examined exhaustively: (i) the importance to use validated models to simulate the present performance of building under investigation; (ii) the environmental benefits and the economic implications of a deep energy refurbishment of the educational building in cold climates.

Keywords: energy simulation, modelling calibration, cost-optimal retrofit, university building

Procedia PDF Downloads 178

Authors: A. T. Al-Isawi, P. E. F. Collins

Abstract:

The behaviour of structures exposed to fire after an earthquake is not a new area of engineering research, but there remain a number of areas where further work is required. Such areas relate to the way in which seismic excitation is applied to a structure, taking into account the effect of soil-structure interaction (SSI) and the method of analysis, in addition to identifying the excitation load properties. The selection of earthquake data input for use in nonlinear analysis and the method of analysis are still challenging issues. Thus, realistic artificial ground motion input data must be developed to certify that site properties parameters adequately describe the effects of the nonlinear inelastic behaviour of the system and that the characteristics of these parameters are coherent with the characteristics of the target parameters. Conversely, ignoring the significance of some attributes, such as frequency content, soil site properties and earthquake parameters may lead to misleading results, due to the misinterpretation of required input data and the incorrect synthesise of analysis hypothesis. This paper presents a study of the post-earthquake fire (PEF) performance of a multi-storey steel-framed building resting on soft clay, taking into account the effects of the nonlinear inelastic behaviour of the structure and soil, and the soil-structure interaction (SSI). Structures subjected to an earthquake may experience various levels of damage; the geometrical damage, which indicates the change in the initial structure’s geometry due to the residual deformation as a result of plastic behaviour, and the mechanical damage which identifies the degradation of the mechanical properties of the structural elements involved in the plastic range of deformation. Consequently, the structure presumably experiences partial structural damage but is then exposed to fire under its new residual material properties, which may result in building failure caused by a decrease in fire resistance. This scenario would be more complicated if SSI was also considered. Indeed, most earthquake design codes ignore the probability of PEF as well as the effect that SSI has on the behaviour of structures, in order to simplify the analysis procedure. Therefore, the design of structures based on existing codes which neglect the importance of PEF and SSI can create a significant risk of structural failure. In order to examine the criteria for the behaviour of a structure under PEF conditions, a two-dimensional nonlinear elasto-plastic model is developed using ABAQUS software; the effects of SSI are included. Both geometrical and mechanical damages have been taken into account after the earthquake analysis step. For comparison, an identical model is also created, which does not include the effects of soil-structure interaction. It is shown that damage to structural elements is underestimated if SSI is not included in the analysis, and the maximum percentage reduction in fire resistance is detected in the case when SSI is included in the scenario. The results are validated using the literature.

Keywords: Abaqus Software, Finite Element Analysis, post-earthquake fire, seismic analysis, soil-structure interaction

Procedia PDF Downloads 122

Authors: Navid Mosallaei, Mahmoud Reza Jaafari, Mohammad Yahya Hanafi-Bojd, Shiva Golmohammadzadeh, Bizhan Malaekeh-Nikouei

Abstract:

Background: Docetaxel (DTX), a potent anticancer drug derived from the European yew tree, is effective against various human cancers by inhibiting microtubule depolymerization. Solid lipid nanoparticles (SLNs) have gained attention as drug carriers for enhancing drug effectiveness and safety. SLNs, submicron-sized lipid-based particles, can passively target tumors through the "enhanced permeability and retention" (EPR) effect, providing stability, drug protection, and controlled release while being biocompatible. Methods: The SLN formulation included biodegradable lipids (Compritol and Precirol), hydrogenated soy phosphatidylcholine (H-SPC) as a lipophilic co-surfactant, and Poloxamer 188 as a non-ionic polymeric stabilizer. Two SLN preparation techniques, probe sonication and microemulsion, were assessed. Characterization encompassed SLNs' morphology, particle size, zeta potential, matrix, and encapsulation efficacy. In-vitro cytotoxicity and cellular uptake studies were conducted using mouse colorectal (C-26) and human malignant melanoma (A-375) cell lines, comparing SLN-DTX with Taxotere®. In-vivo studies evaluated tumor inhibitory efficacy and survival in mice with colorectal (C-26) tumors, comparing SLNDTX withTaxotere®. Results: SLN-DTX demonstrated stability, with an average size of 180 nm and a low polydispersity index (PDI) of 0.2 and encapsulation efficacy of 98.0 ± 0.1%. Differential scanning calorimetry (DSC) suggested amorphous encapsulation of DTX within SLNs. In vitro studies revealed that SLN-DTX exhibited nearly equivalent cytotoxicity to Taxotere®, depending on concentration and exposure time. Cellular uptake studies demonstrated superior intracellular DTX accumulation with SLN-DTX. In a C-26 mouse model, SLN-DTX at 10 mg/kg outperformed Taxotere® at 10 and 20 mg/kg, with no significant differences in body weight changes and a remarkably high survival rate of 60%. Conclusion: This study concludes that SLN-DTX, prepared using the probe sonication, offers stability and enhanced therapeutic effects. It displayed almost same in vitro cytotoxicity to Taxotere® but showed superior cellular uptake. In a mouse model, SLN-DTX effectively inhibited tumor growth, with 10 mg/kg outperforming even 20 mg/kg of Taxotere®, without adverse body weight changes and with higher survival rates. This suggests that SLN-DTX has the potential to reduce adverse effects while maintaining or enhancing docetaxel's therapeutic profile, making it a promising drug delivery strategy suitable for industrialization.

Keywords: docetaxel, Taxotere®, solid lipid nanoparticles, enhanced permeability and retention effect, drug delivery, cancer chemotherapy, cytotoxicity, cellular uptake, tumor inhibition

Procedia PDF Downloads 82

Authors: Catarina Belchior, Catarina Martins, Sara Mendes, Ana Rita S. Valente, Elsa Marta Soares

Abstract:

Introduction: The negative feelings and attitudes that a person who stutters can develop are extremely relevant when considering assessment and intervention in Speech and Language Therapy. This relates to the fact that the person who stutters can experience feelings such as shame, fear and negative beliefs when communicating. Considering the complexity and importance of integrating diverse aspects in stuttering intervention, it is central to identify those emotions as early as possible. Therefore, this research aimed to achieve the translation, adaptation to European Portuguese and to analyze the content validation of the Preschooler Awareness Stuttering Survey (Abbiati, Guitar & Hutchins, 2015), an instrument that allows the assessment of the impact of stuttering on preschool children who stutter considering feelings and attitudes. Methodology: Cross-sectional descriptive qualitative research. The following methodological procedures were followed: translation, back-translation, panel of experts and pilot study. This abstract describes the results of the first three phases of this process. The translation was accomplished by two Speech Language Therapists (SLT). Both professionals have more than five years of experience and are users of English language. One of them has a broad experience in the field of stuttering. Back-translation was conducted by two bilingual individuals without experience in health or any knowledge about the instrument. The panel of experts was composed by 3 different SLT, experts in the field of stuttering. Results and Discussion: In the translation and back-translation process it was possible to verify differences in semantic and idiomatic equivalences of several concepts and expressions, as well as the need to include new information to enhance the understanding of the application of the instrument. The meeting between the two translators and the researchers allowed the achievement of a consensus version that was used in back-translation. Considering adaptation and content validation, the main change made by the experts was the conceptual equivalence of the questions and answers of the instrument's sheets. Considering that in the translated consensus version the questions began with various nouns such as 'is' or 'the cow' and that the answers did not contain the adverb 'much' as in the original instrument, the panel agreed that it would be more appropriate if the questions all started with 'how' and that all the answers should present the adverb 'much'. This decision was made to ensure that the translate instrument would be similar to the original and so that the results obtained could be comparable between the original and the translated instrument. There was also elaborated one semantic equivalence between concepts. The panel of experts found that all other items and specificities of the instrument were adequate, concluding the adequacy of the instrument considering its objectives and its intended target population. Conclusion: This research aspires to diversify the existing validated resources in this scope, adding a new instrument that allows the assessment of preschool children who stutter. Consequently, it is hoped that this instrument will provide a real and reliable assessment that can lead to an appropriate therapeutic intervention according to the characteristics and needs of each child.

Keywords: stuttering, assessment, feelings and attitudes, speech language therapy

Procedia PDF Downloads 149

Authors: Tuji Jemal Ahmed, Abdi Mohammed, Geremew Geidare Kailo

Abstract:

Food security, foodborne illness, and food safety are critical issues that affect the East Harerghe region of Oromia, Ethiopia. Despite the region's potential for agriculture, food insecurity remains a significant problem, with many households experiencing chronic hunger and malnutrition. The region also experiences high rates of foodborne illnesses, including cholera, typhoid, and diarrhea, which are caused by poor hygiene and sanitation practices. Additionally, food safety is a significant challenge, particularly in rural areas, where there is a lack of infrastructure, inadequate food storage facilities, and limited access to information about food safety. There are several factors that contribute to the current situation in the East Harerghe region; firstly, the region is susceptible to natural disasters, for instance, drought, which affects crop yields and livestock production. Secondly, the region also experiences poor infrastructure, which affects the storage and transportation of food, particularly in rural areas. Thirdly, there is a lack of awareness and knowledge on good hygiene and sanitation practices, specifically during food handling, processing, and storage. Fourthly, unitability due to conflict and other forms of land degradation exacerbates food insecurity and malnutrition. Finally, limited access to financial resources and markets commonly affects smallholder farmers by their ability to produce and sell food. To address the current situation in that area, several potential solutions can be implemented; investment in infrastructure is necessary, especially in rural areas, to improve the storage and transportation of food. Education and awareness programs on good hygiene and sanitation practices should target local communities, smallholder farmers, and food vendors. Financial resources and markets should be made more accessible to smallholder farmers, particularly through the provision of credit and improved access to markets. Addressing the underlying causes of conflict and promoting peaceful coexistence can help to reduce displacement and loss of livelihoods. Finally, the enforcement of food safety regulations and the implementation of standards for food processing and storage facilities are necessary to ensure food safety. In conclusion, addressing the challenges of food security, foodborne illness, and food safety in the East Harerghe region requires a coordinated effort from various stakeholders, including the government, non-governmental organizations, and local communities. By implementing the solutions outlined above, the region can improve its food security, prevent foodborne illnesses, and keep food safe for its population. Eventually, building the resilience of communities to shocks such as droughts, floods, and conflict is necessary to ensure long-term food security in the region.

Keywords: foodborne illness, food handling, food safety, food security

Procedia PDF Downloads 101

Authors: Yuanyuan Fu

Abstract:

Background and Purpose: Along with the change of society and economy, the traditional home function of old people has gradually weakened in the contemporary China. Acknowledging these situations, to better meet old people’s needs on formal services and improve the quality of later life, this study seeks to identify patterns of intended service use among frail old people living in the communities and examined determinants that explain heterogeneous variations in old people’s intended service use patterns. Additionally, this study also tested the relationship between culture value and intended service use patterns and the mediating role of enabling factors in terms of culture value and intended service use patterns. Methods：Participants were recruited from Haidian District, Beijing, China in 2015. The multi-stage sampling method was adopted to select sub-districts, communities and old people aged 70 years old or older. After screening, 577 old people with limitations in daily life, were successfully interviewed. After data cleaning, 550 samples were included for data analysis. This study establishes a conceptual framework based on the Anderson Model (including predisposing factors, enabling factors and need factors), and further developed it by adding culture value factors (including attitudes towards filial piety and attitudes towards social face). Using a latent class analysis (LCA), this study classifies overall patterns of old people’s formal service utilization. Fourteen types of formal services were taken into account, including housework, voluntary support, transportation, home-delivered meals, and home-delivery medical care, elderly’s canteen and day-care center/respite care and so on. Structural equation modeling (SEM) was used to examine the direct effect of culture value on service use pattern, and the mediating effect of the enabling factors. Results: The LCA classified a hierarchical structure of service use patterns: multiple intended service use (N=69, 23%), selective intended service use (N=129, 23%), and light intended service use (N=352, 64%). Through SEM, after controlling predisposing factors and need factors, the results showed the significant direct effect of culture value on older people’s intended service use patterns. Enabling factors had a partial mediation effect on the relationship between culture value and the patterns. Conclusions and Implications: Differentiation of formal services may be important for meeting frail old people’s service needs and distributing program resources by identifying target populations for intervention, which may make reference to specific interventions to better support frail old people. Additionally, culture value had a unique direct effect on the intended service use patterns of frail old people in China, enriching our theoretical understanding of sources of culture value and their impacts. The findings also highlighted the mediation effects of enabling factors on the relationship between culture value factors and intended service use patterns. This study suggests that researchers and service providers should pay more attention to the important role of culture value factors in contributing to intended service use patterns and also be more sensitive to the mediating effect of enabling factors when discussing the relationship between culture value and the patterns.

Keywords: frail old people, intended service use pattern, culture value, enabling factors, contemporary China, latent class analysis

Procedia PDF Downloads 226

Authors: Jeet Chakraborty, Sanjay Dutta

Abstract:

Antibiotic resistance by bacteria has proved to be a severe threat to mankind in recent times, and this fortifies an urgency to design and develop potent antibacterial small molecules/compounds with nonconventional mechanisms than the conventional ones. DNA carries the genetic signature of any organism, and bacteria maintain their genomic DNA inside the cell in a well-regulated compact form with the help of various nucleoid associated proteins like HU, HNS, etc. These proteins control various fundamental processes like gene expression, replication, etc., inside the cell. Alteration of the native DNA structure of bacteria can lead to severe consequences in cellular processes inside the bacterial cell that ultimately result in the death of the organism. The change in the global DNA structure by small molecules initiates a plethora of cellular responses that have not been very well investigated. Echinomycin and Triostin-A are biologically active Quinoxaline small molecules that typically consist of a quinoxaline chromophore attached with an octadepsipeptide ring. They bind to double-stranded DNA in a sequence-specific way and have high activity against a wide variety of bacteria, mainly against Gram-positive ones. To date, few synthetic quinoxaline scaffolds were synthesized, displaying antibacterial potential against a broad scale of pathogenic bacteria. QNOs (Quinoxaline N-oxides) are known to target DNA and instigate reactive oxygen species (ROS) production in bacteria, thereby exhibiting antibacterial properties. The divergent role of Quinoxaline small molecules in medicinal research qualifies them for the evaluation of their antimicrobial properties as a potential candidate. The previous study from our lab has given new insights on a 6-nitroquinoxaline derivative 1d as an intercalator of DNA, which induces conformational changes in DNA upon binding.7 The binding event observed was dependent on the presence of a crucial benzyl substituent on the quinoxaline moiety. This was associated with a large induced CD (ICD) appearing in a sigmoidal pattern upon the interaction of 1d with dsDNA. The induction of DNA superstructures by 1d at high Drug:DNA ratios was observed that ultimately led to DNA condensation. Eviction of invitro-assembled nucleosome upon treatment with a high dose of 1d was also observed. In this work, monoquinoxaline derivatives of 1d were synthesized by various modifications of the 1d scaffold. The set of synthesized 6-nitroquinoxaline derivatives along with 1d were all subjected to antibacterial evaluation across five different bacteria species. Among the compound set, 3a displayed potent antibacterial activity against Staphylococcus aureus bacteria. 3a was further subjected to various biophysical studies to check whether the DNA structural alteration potential was still intact. The biological response of S. aureus cells upon treatment with 3a was studied using various cell biology processes, which led to the conclusion that 3d can initiate DNA damage in the S. aureus cells. Finally, the potential of 3a in disrupting preformed S.aureus and S.epidermidis biofilms was also studied.

Keywords: DNA structural change, antibacterial, intercalator, DNA superstructures, biofilms

Procedia PDF Downloads 169

Authors: Etienne Gatera

Abstract:

Many studies have been conducted on SDT. Most of them focus on developed countries because of influencing factors such as; education, health, labor force, female labor force participation, industrialization, urbanization and migration. However, this thesis project paper aims to assess the impact of the total fertility rate (TFR) on the trends of the SDR in Rwanda. We will mainly be based in Rwanda after the 1994 genocide. Rwanda is located in East Africa, with approximately 13 million inhabitants. Thus, after the 1994 Tutsi genocide. The population growth rate exploded out of control with 6.17 children per woman in 1995. However, it's declined to 4.2 in 2014-2015 and declining to 4.1% in 2019-2020. Respectively with 3.4 children per woman in urban areas and 4.3 in rural areas. According to the National Institute of Statistics of Rwanda. Rwanda's population is expected to continue to grow for the rest of the century and reach 33.35 million people in 2099, with 2.1 children per woman in 2050. However, this project document aims to demonstrate the impact of the TFR on SDT trends in Rwanda. Thus, the decline in the TFR in Rwanda began with the introduction of family planning practices, which now account for 47.5% in 2019. Childbearing with three children for rural women compared to two children in the city, the increase in Divorce and separation caused by the behavior called "Kuza n'ijoro" or "coming at night" similar to cohabitation in developed countries. The decline in remarriage is caused by single mothers behavior who prefer to raise their children rather than remarry. Therefore, the study used probability sampling with (Stratified random sampling) method with a survey questionnaire of 1067 respondents in the 5 Districts (3 in rural areas and two in urban areas), with the target group of women Age between 15-49. The study demonstrated that the age of marriage in rural areas is two years higher than in urban areas. Divorce is more common in urban is with 6.2% with 5.2% in rural areas. However, separation is more common in rural areas than in urban areas, with a lower rate of 3%, due to the higher system called "Kuza n'ijoro" or "come at night", similar to cohabitation in developed countries. The study revealed that more than 85% of divorced people prefer to remain single, which confirms the low remarriage rate. Childbearing has started to decrease, especially for young singles in urban areas, due to the economic situation, with national statistics showing that unemployment in the youth community is still 16% higher. Therefore, the study concluded by confirming the hypothesis based on the results of the TFR indicators such as marriage, remarriage, divorce, separation, divorce, Kuza n'ijoro, childbearing] and abortion. The study consists of four sections, an introduction and background, a review of the literature, a description of the data and methodology, an analysis of the data, discussion results and a conclusion.

Keywords: Kuza n'ijoro, Rwanda, second demographic transition (SDT), total fertility rate (TFR)

Procedia PDF Downloads 170

Authors: Fawzyah Albaldi

Abstract:

Urinary tract infections (UTIs) are the most prevalent of infectious diseases and > 80% are caused by uropathogenic E. coli (UPEC). Infection occurs following adhesion to urothelial plaques on bladder epithelial cells, whose major protein constituent are the uroplakins (UPs). Two of the four uroplakins (UPIa and UPIb) are members of the tetraspanin superfamily. The UPEC adhesin FimH is known to interact directly with UPIa. Tetraspanins are a diverse family of transmembrane proteins that generally act as “molecular organizers” by binding different proteins and lipids to form tetraspanin enriched microdomains (TEMs). Previous work by our group has shown that TEMs are involved in the adhesion of many pathogenic bacteria to human cells. Adhesion can be blocked by tetraspanin-derived synthetic peptides, suggesting that tetraspanins may be valuable drug targets. In this study, we investigate the role of tetraspanins in UPEC adherence to bladder epithelial cells. Human bladder cancer cell lines (T24, 5637, RT4), commonly used as in-vitro models to investigate UPEC infection, along with primary human bladder cells, were used in this project. The aim was to establish a model for UPEC adhesion/infection with the objective of evaluating the impact of tetraspanin-derived reagents on this process. Such reagents could reduce the progression of UTI, particularly in patients with indwelling catheters. Tetraspanin expression on the bladder cells was investigated by q-PCR and flow cytometry, with CD9 and CD81 generally highly expressed. Interestingly, despite these cell lines being used by other groups to investigate FimH antagonists, uroplakin proteins (UPIa, UPIb and UPIII) were poorly expressed at the cell surface, although some were present intracellularly. Attempts were made to differentiate the cell lines, to induce cell surface expression of these UPs, but these were largely unsuccessful. Pre-treatment of bladder epithelial cells with anti-CD9 monoclonal antibody significantly decreased UPEC infection, whilst anti-CD81 had no effects. A short (15aa) synthetic peptide corresponding to the large extracellular region (EC2) of CD9 also significantly reduced UPEC adherence. Furthermore, we demonstrated specific binding of that fluorescently tagged peptide to the cells. CD9 is known to associate with a number of heparan sulphate proteoglycans (HSPGs) that have also been implicated in bacterial adhesion. Here, we demonstrated that unfractionated heparin (UFH)and heparin analogs significantly inhibited UPEC adhesion to RT4 cells, as did pre-treatment of the cells with heparinases. Pre-treatment with chondroitin sulphate (CS) and chondroitinase also significantly decreased UPEC adherence to RT4 cells. This study may shed light on a common pathogenicity mechanism involving the organisation of HSPGs by tetraspanins. In summary, although we determined that the bladder cell lines were not suitable to investigate the role of uroplakins in UPEC adhesion, we demonstrated roles for CD9 and cell surface proteoglycans in this interaction. Agents that target these may be useful in treating/preventing UTIs.

Keywords: UTIs, tspan, uroplakins, CD9

Procedia PDF Downloads 103

Authors: Lishuang Ma

Abstract:

Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

Procedia PDF Downloads 143