Search results for: molecular mobility

Authors: René Vieroth, Christian Dils, M. V. Krshiwoblozki, Christine Kallmayer, Martin Schneider-Ramelow, Klaus-Dieter Lang

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Green urban mobility in commercial and private contexts is one of the great challenges for the continuously growing cities all over the world. Bicycle based solutions are already and since a long time the key to success. Modern developments like e-bikes and high-end cargo-bikes complement the portfolio. Weight, aerodynamic drag, and security for the transported goods are the key factors for working solutions. Recent achievements in the field of smart-textiles allowed the creation of a totally new generation of intelligent textile cargo containers, which fulfill those demands. The fusion of technical textiles, design and electrical engineering made it possible to create an ecological solution which is very near to become a product. This paper shows all the details of this solution that includes an especially developed sensor textile for cut detection, a protective textile layer for intrusion prevention, an universal-charging-unit for energy harvesting from diverse sources and a low-energy alarm system with GSM/GPRS connection, GPS location and RFID interface.

Keywords: cargo-bike, cut-detection, e-bike, energy-harvesting, green urban mobility, logistics, smart-textiles, textile-integrity sensor

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Authors: Solmaz Jahed Shiran, John Hearne, Tayebeh Saghapour

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Daily travel behavior is strongly influenced by the location of the places of residence, education, and employment. Hence a change in those locations due to a move or changes in an occupation leads to a change in travel behavior. Given the interventions of housing mobility and travel behaviors, the hypothesis is that a mobile housing market allows households to move as a result of any change in their life course, allowing them to be closer to central services, public transport facilities and workplace and hence reducing the time spent by individuals on daily travel. Conversely, household’s immobility may lead to longer commutes of residents, for example, after a change of a job or a need for new services such as schools for children who have reached their school age. This paper aims to investigate the association between residential mobility and travel behavior. The Victorian Integrated Survey of Travel and Activity (VISTA) data is used for the empirical analysis. Car ownership and journey to work time and distance of employed people are used as indicators of travel behavior. Change of usual residence within the last five years used to identify movers and non-movers. Statistical analysis, including regression models, is used to compare the travel behavior of movers and non-movers. The results show travel time, and the distance does not differ for movers and non-movers. However, this is not the case when taking into account the residence tenure-type. In addition, car ownership rate and number found to be significantly higher for non-movers. It is hoped that the results from this study will contribute to a better understanding of factors other than common socioeconomic and built environment features influencing travel behavior.

Keywords: journey to work, regression models, residential mobility, commute mode, car ownership

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Authors: I. Baddari, A. Riahla, M. Mezghich

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Today in the literature, we discover a lot of routing algorithms which some have been the subject of normalization. Two great classes Routing algorithms are defined, the first is the class reactive algorithms and the second that of algorithms proactive. The aim of this work is to make a comparative study between some routing algorithms. Two comparisons are considered. The first will focus on the protocols of the same class and second class on algorithms of different classes (one reactive and the other proactive). Since they are not based on analytical models, the exact evaluation of some aspects of these protocols is challenging. Simulations have to be done in order to study their performances. Our simulation is performed in NS2 (Network Simulator 2). It identified a classification of the different routing algorithms studied in a metrics such as loss of message, the time transmission, mobility, etc.

Keywords: ad-hoc network routing protocol, simulation, NS2, delay, packet loss, wideband, mobility

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Authors: Monojit Manna, Arpan Adhikary

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In Mobile cloud sensing across the globe, an emerging paradigm is selected by the user to compute sensing tasks. In urban cities current days, Mobile vehicles are adapted to perform the task of data sensing and data collection for universality and mobility. In this work, we focused on the optimality and mobile nodes that can be selected in order to collect the maximum amount of data from urban areas and fulfill the required data in the future period within a couple of minutes. We map out the requirement of the vehicle to configure the maximum data optimization problem and budget. The Application implementation is basically set up to generalize a realistic online platform in which real-time vehicles are moving apparently in a continuous manner. The data center has the authority to select a set of vehicles immediately. A deep learning-based scheme with the help of mobile vehicles (DLMV) will be proposed to collect sensing data from the urban environment. From the future time perspective, this work proposed a deep learning-based offline algorithm to predict mobility. Therefore, we proposed a greedy approach applying an online algorithm step into a subset of vehicles for an NP-complete problem with a limited budget. Real dataset experimental extensive evaluations are conducted for the real mobility dataset in Rome. The result of the experiment not only fulfills the efficiency of our proposed solution but also proves the validity of DLMV and improves the quantity of collecting the sensing data compared with other algorithms.

Keywords: mobile crowdsensing, deep learning, vehicle recruitment, sensing coverage, data collection

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević, Lidija R. Jevrić

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Prion is a protein substance whose certain form is considered as infectious agent. It is presumed to be the cause of the transmissible spongiform encephalopathies (TSEs). The protein it is composed of, called PrP, can fold in structurally distinct ways. At least one of those 3D structures is transmissible to other prion proteins. Prions can be found in brain tissue of healthy people and have certain biological role. The structure of prions naturally occurring in healthy organisms is marked as PrPc, and the structure of infectious prion is labeled as PrPSc. PrPc may play a role in synaptic plasticity and neuronal development. Also, it may be required for neuronal myelin sheath maintenance, including a role in iron uptake and iron homeostasis. PrPSc can be considered as an environmental pollutant. The main aim of this study was to carry out the molecular modeling and calculation of molecular descriptors (lipophilicity, physico-chemical and topological descriptors) of structurally diverse compounds which can be considered as anti-prion agents. Molecular modeling was conducted applying ChemBio3D Ultra version 12.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The Austin Model 1 (AM-1) was used for full geometry optimization of all structures. The obtained set of molecular descriptors is applied in analysis of similarities and dissimilarities among the tested compounds. This study is an important step in further development of quantitative structure-activity relationship (QSAR) models, which can be used for prediction of anti-prion activity of newly synthesized compounds.

Keywords: chemometrics, molecular modeling, molecular descriptors, prions, QSAR

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Authors: Yanan Zhu

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Based on the previous work about the influence mechanism of the mobility difference of phenyl and thienyl substituent semiconductors, we have made further exploration towards to design high-performance organic thin-film transistors. The substituent groups effect plays a significant role in materials properties and device performance as well. For the theoretical study, simulation of materials property and crystal packing can supply scientific guidance for materials synthesis in experiments. This time, we have taken the computational methods to design a new material substituent with furan groups, which are the potential to be used in organic thin-film transistors and organic single-crystal transistors. The reorganization energy has been calculated and much lower than 2,6-diphenyl anthracene (DPAnt), which performs large mobility as more than 30 cm²V⁻¹s⁻¹. Moreover, the other important parameter, charge transfer integral is larger than DPAnt, which suggested the furan substituent material may get a much better charge transport data. On the whole, the mechanism investigation based on phenyl and thienyl assisted in designing novel materials with furan substituent, which is predicted to be an outperformed organic field-effect transistors.

Keywords: theoretical calculation, mechanism, mobility, organic transistors

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Authors: Bulent Topcuoglu

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Repeated amendments of organic matter and intensive use of fertilizers, metal-enriched chemicals and biocides may cause soil and environmental pollution in greenhouses. Specially, the impact of heavy metal pollution of soils on food metal content and underground water quality has become a public concern. Due to potential toxicity of heavy metals to human life and environment, determining the chemical form of heavy metals in greenhouse soils is an important approach of chemical characterization and can provide useful information on its mobility and bioavailability. A sequential extraction procedure was used to estimate the availability of heavy metals (Zn, Cd, Ni, Pb and Cr) in greenhouse soils of Antalya Aksu. Zn was predominantly associated with Fe-Mn oxide fraction, major portion of Cd associated with carbonate and organic matter fraction, a major portion of (>65 %) Ni and Cr were largely associated with Fe-Mn oxide and residual fractions and Pb was largely associated with organic matter and Fe-Mn oxide fractions. Results of the present study suggest that the mobility and bioavailability of metals probably increase in the following order: Cr < Pb < Ni < Cd < Zn. Among the elements studied, Zn and Cd appeared to be the most readily soluble and potentially bioavailable metals and these metals may carry a potential risk for metal transfer in food chain and contamination to ground water.

Keywords: metal speciation, metal mobility, greenhouse soils, biosystems engineering

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Authors: Melissa Ramirez, Mohammad Awal

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The Inflow Performance Relationship (IPR) of a well is a relation between the oil production rate and flowing bottom-hole pressure. This relationship is an important tool for petroleum engineers to understand and predict the well performance. In the petroleum industry, IPR correlations are used to design and evaluate well completion, optimizing well production, and designing artificial lift. The most commonly used IPR correlations models are Vogel and Wiggins, these models are applicable to homogeneous and isotropic reservoir data. In this work, a new IPR model is developed to determine inflow performance relationship of oil wells in a naturally fracture reservoir. A 3D black-oil reservoir simulator is used to develop the oil mobility function for the studied reservoir. Based on simulation runs, four flow rates are run to record the oil saturation and calculate the relative permeability for a naturally fractured reservoir. The new method uses the result of a well test analysis along with permeability and pressure-volume-temperature data in the fluid flow equations to obtain the oil mobility function. Comparisons between the new method and two popular correlations for non-fractured reservoirs indicate the necessity for developing and using an IPR correlation specifically developed for a fractured reservoir.

Keywords: inflow performance relationship, mobility function, naturally fractured reservoir, well test analysis

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Authors: Abdulmannan Fadel

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Arabinoxylan is a non-starch polysaccharide (NSP), which is one of the most important polysaccharides contained within cereal grains. Wheat endosperm pentosan and rice bran contain a significant amount of arabinoxylan (7% in rice bran and 10-12% in wheat endosperm pentosan). Several methods have been used for arabinoxylan extraction with varying degrees of success e.g. enzymatic and alkaline treatment. Yet, the use of extrusion alone as a pre-treatment to increase the yield and reduce the molecular weight in wheat endosperm pentosan and rice bran has not been investigated. The samples (wheat pentosan and rice bran) were extruded using a Twin-screw extruder at a range of screw speeds (80 and 160 rpm) and barrel temperatures range (80 to 140°C) with a throughput of 30 Kg hr-1 and moisture content of 25%. Arabinoxylans were extracted with water and the extraction yield and molecular weight was determined using size exclusion high-pressure liquid chromatography system. It was found that increasing screw speed from 80 rpm to 160 rpm, did not effect the extraction yield (p < 0.05) of arabinoxylan from either the wheat endosperm pentosan or the rice bran. However, the molecular weight of the extracted arabinoxylans from pentosan was found to decrease with increasing screw speed in wheat endosperm pentosan. These low molecular weight arabinoxylans have been suggested as immunomodulators.

Keywords: arabinoxylans, extrusion, wheat endosperm pentosan, rice bran

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Authors: Aliakbar Hafezi, Jalal Taherian, Mahsa Elahi, Jamshid Abedi

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Background: Patients with breast cancer with different molecular subtypes may have different pathological responses to neoadjuvant chemotherapy (NAC). The aim of this study was to evaluate the pathological response to NAC in patients with locally advanced breast cancer based on molecular subtypes. Method: In this retrospective cohort study, 210 female patients with breast cancer candidate for NAC referred to the radiation oncology departments in southern Iran between August 2019 and September 2024 were evaluated in terms of pathologic complete response (pCR) based on immunohistochemical molecular markers (estrogen and progesterone receptors, Her-2/neu and Ki-67), overall survival (OS) and disease-free survival (DFS). Results: The mean age of the patients was 38.22 ± 10.34 years, and 68 patients (32.4%) had a positive family history of breast cancer. The pCR rate was 17.6% (37 patients), which in the subtypes of luminal A, luminal B, Her-2/neu positive and triple negative was 7.7%, 16.9%, 26.5% and 21.05%, respectively. Patients with pCR had significantly better OS (78.4% vs. 49.1%, P = 0.014) and DFS (83.8% vs. 51.4%, P = 0.020) than patients with partial/no pathological response. Conclusion: It seems that the molecular subtype plays a decisive role in the clinical outcome and the pathological response to NAC in patients with locally advanced breast cancer.

Keywords: locally advanced breast cancer, neoadjuvant chemotherapy, pathologic complete response, clinical outcomes

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Authors: Seyyed Masoud Seyyedoshohadaei, Borhanuddin Mohd Ali

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To support group mobility, the NEMO Basic Support Protocol has been standardized as an extension of Mobile IP that enables an entire network to change its point of attachment to the Internet. Using NEMO in IEEE 802.16e (WiMax) networks causes latency in handover procedure and affects seamless communication of real-time applications. To decrease handover latency and service disruption time, an integrated scheme named Optimized Fast NEMO (OFNEMO) was introduced by authors of this paper. In OFNEMO a pre-establish multi tunnels concept, cross function optimization and cross layer design are used. In this paper, an analytical model is developed to evaluate total cost consisting of signaling and packet delivery costs of the OFNEMO compared with RFC3963. Results show that OFNEMO increases probability of predictive mode compared with RFC3963 due to smaller handover latency. Even though OFNEMO needs extra signalling to pre-establish multi tunnel, it has less total cost thanks to its optimized algorithm. OFNEMO can minimize handover latency for supporting real time application in moving networks.

Keywords: fast mobile IPv6, handover latency, IEEE802.16e, network mobility

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Authors: Hafiz Md. HasanBabu, Khandaker Mohammad Mohi Uddin, Md. IstiakJaman Ami, Rahat Hossain Faisal

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Computing in biomolecular programming performs through the different types of reactions. Proteins and nucleic acids are used to store the information generated by biomolecular programming. DNA (Deoxyribose Nucleic Acid) can be used to build a molecular computing system and operating system for its predictable molecular behavior property. The DNA device has clear advantages over conventional devices when applied to problems that can be divided into separate, non-sequential tasks. The reason is that DNA strands can hold so much data in memory and conduct multiple operations at once, thus solving decomposable problems much faster. Programmable Logic Array, abbreviated as PLA is a programmable device having programmable AND operations and OR operations. In this paper, a DNA PLA is designed by different molecular operations using DNA molecules with the proposed algorithms. The molecular PLA could take advantage of DNA's physical properties to store information and perform calculations. These include extremely dense information storage, enormous parallelism, and extraordinary energy efficiency.

Keywords: biological systems, DNA computing, parallel computing, programmable logic array, PLA, DNA

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Authors: A. Shabib-Asl, M. Abdalla Ayoub Mohammed, A. F. Alta’ee, I. Bin Mohd Saaid, P. Paulo Jose Valentim

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In the last few decades, much focus has been placed on enhancing oil recovery from existing fields. This is accomplished by the study and application of various methods. As for recent cases, the study of fluid mobility control and sweep efficiency in gas injection process as well as water alternating gas (WAG) method have demonstrated positive results on oil recovery and thus gained wide interest in petroleum industry. WAG injection application results in an increased oil recovery. Its mechanism consists in reduction of gas oil ratio (GOR). However, there are some problems associated with this which includes poor volumetric sweep efficiency due to its low density and high mobility when compared with oil. This has led to the introduction of foam assisted water alternating gas (FAWAG) technique, which in contrast with WAG injection, acts in improving the sweep efficiency and reducing the gas oil ration therefore maximizing the production rate from the producer wells. This paper presents a comprehensive review of FAWAG process from perspective of Snorre field experience. In addition, some comparative results between FAWAG and the other EOR methods are presented including their setbacks. The main aim is to provide a solid background for future laboratory research and successful field application-extend.

Keywords: GOR, mobility ratio, sweep efficiency, WAG

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Authors: Pallavi Singh

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Developing library knowledge centres involves transforming traditional library spaces into dynamic, interactive environments that support collaborative learning, digital literacy, and access to various resources. Knowledge centres, also known as knowledge hubs or centres of excellence, play a crucial role in organizations and communities by serving as repositories of expertise and information. The Energy and Resources Institute (TERI) is a research organisation dedicated to sustainable community solutions. TERI Knowledge Resource Center is also aligned with the objective of the host organization within TERI; there are several specialized knowledge centers dedicated to various aspects of sustainability, energy, climate change, environmental management, green mobility, etc.

Keywords: knowledge centres, environmental management, green mobility, energy

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Authors: Vigen Barkhudaryan

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The influence of external effects (γ-, UV–radiations, high temperature) in presence of air oxygen on structural transformations of low-density polyethylene (LDPE) have been investigated dependent on the polymers’ thickness, the intensity and the dose of external actions. The methods of viscosimetry, light scattering, turbidimetry and gelation measuring were used for this purpose. The comparison of influence of external effects on LDPE shows, that the destruction and cross-linking processes of macromolecules proceed simultaneously with all kinds of external effects. A remarkable growth of average molecular mass of LDPE along with the irradiation doses and heat treatment exposure growth was established. It was linear for the mass average molecular mass and at the initial doses is mainly the result of the increase of the macromolecular branching. As a result, the macromolecular hydrodynamic volumes have been changed, and therefore the dependence of viscosity average molecular mass on the doses was going through the minimum at initial doses. A significant change of molecular mass, sizes and shape of macromolecules of LDPE occurs under the influence of external effects. The influence is limited only by diffusion of oxygen during -irradiation and heat treatment. At UV–irradiation the influence is limited both by diffusion of oxygen and penetration of radiation. Consequently, the molecular transformations are deeper and evident in case of -irradiation, as soon as the polymer is transformed in a whole volume. It was also established, that the mechanism of molecular transformations in polymers from the surface layer distinctly differs from those of the sample deeper layer. A comparison of the results of these investigations allows us to conclude, that the mechanisms of influence of investigated external effects on polyethylene are similar.

Keywords: cross-linking, destruction, high temperature, LDPE, γ-radiations, UV-radiations

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Authors: Asho Ali

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Tuberculosis is a disease of grave concern which infects one-third of the global population. The high incidence of tuberculosis is further compounded by the increasing emergence of drug resistant strains including multi drug resistant (MDR). Global incidence MDR-TB is ~4%. Molecular epidemiological studies, based on the assumption that patients infected with clustered strains are epidemiologically linked, have helped understand the transmission dynamics of disease. It has also helped to investigate the basis of variation in Mycobacterium tuberculosis (MTB) strains, differences in transmission, and severity of disease or drug resistance mechanisms from across the globe. This has helped in developing strategies for the treatment and prevention of the disease including MDR.

Keywords: Mycobcaterium tuberculosis, molecular epidemiology, drug resistance, disease

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Authors: Tom Ryan

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This paper investigates the rural mobility and accessibility challenges of a specific target group - Seniors. The target group is those over 66 years of age who are entitled to use the Public Transport (PT) Free Travel Scheme in rural Ireland. The paper explores at a high level some of the projected rural PT challenges and requirements over the next 10-15 years, noting that statistical predictions show that there will be a significant population demographic shift within the Senior's age profile. Using the PESTEL framework, the literature review explored existing research concerning mobility, accessibility challenges, and the opportunities Seniors face. Twenty-seven qualitative in-depth interviews with stakeholders within the ecosystem were undertaken. The stakeholders included: rural PT customers, Local-Link managers, NTA senior management, a Minister of State, and a European parliament policymaker. Tier 1 interviewee feedback spotlights that the PT network system does not exist for rural patients to access hospital facilities. There was no evidence from the Tier 2 research findings to show that health policymakers and transport planners are working to deliver a national solution to support patients getting access to hospital appointments. Several research interviewees discussed the theme of isolation and the perceived stigma of senior males utilising PT. The findings indicated that MaaS is potentially revolutionary in the PT arena. Finally, this paper suggests several short-, medium- and long-term recommendations based on the research findings. These recommendations are a potential springboard to ensure that rural PT is suitable for future Irish generations.

Keywords: accessibility, active ageing, car dependence, isolation, seniors health issues, behavioural changes, environmental challenges, internet of things, demand responsive, mobility as a service

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Authors: Chelsea Peterson-Salahuddin

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Over the past decade, news outlets have increasingly used social media as a means to create and distribute news content to audiences. Ephemerality, the transitory nature of media, and mobility, media viewing on mobile technologies, are two increasingly salient attributes of social media content; yet little is known about how these features influence news selection practices of news outlets when distributing news via social media. To account for this gap, this study examines the influences of ephemerality and mobility on social media news content on the social media application Snapchat, in order to understand how these qualities of digital media influence and shape news content. Findings from this study suggest that understandings of ephemerality and mobility play a key role in influencing social media news. This paper suggests that as these factors become increasingly salient in our dominant news viewing environments, being able to understand how they manifest themselves in online news reporting practices is critical for both scholars and practitioners of news as they aim to understand what 'newsworthiness' means in the current, digital age. Findings from this study also enhance our current understandings of how the technological affordances of online and digital media platforms play a key role in shaping the kinds being produced and what information is being prioritized and highlighted in our contemporary news media environment. This is especially important in our current era where new mediums and technologies for news dissemination are continuously arising, and reorienting our understandings of what is considered ‘news'. As a key site of mass communication, discourse, and stories highlighted in the news do critical work in defining culture and ideology. Thus, better understanding the contours of news in our contemporary moment is critical in understanding cultural norms and meaning-making.

Keywords: content analysis, ephemerality, mobile communication, social media news

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Authors: Salem El-Tohami Ashoor

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A novel new vanadium (IV) complexes incorporating the chelating diamido cyclopentadienyl {ArN(CH2)3NAr)}2-((ηn-Cp)Cp)} (Ar = 2,6-Pri2C6H3)(Cp = C5H5 and n = 1,2,3,4 and 5) have been studied with calculation of the properties of species involved in various of cyclopentadienyl reaction. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP (Becke) (Lee–Yang–Parr) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [V(ArN(CH2)3NAr)2Cl(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of vanadium cyclopentadienyl. In the meantime the complex [V(ArN(CH2)3NAr)2Cl(η1-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) which is showed a low thermal stability in case of the just one carbon of cyclopentadienyl can be insertion with vanadium metal centre. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: vanadium (IV) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Md. Shoffikul Islam, Hongqing Hu

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Immobilizing trace elements by reducing their mobility and bioavailability through amendment application, especially biochar (BC), is a cost-effective and efficient method to address their toxicity in the soil environment. However, the low molecular weight organic acids (LMWOAs) in the rhizosphere could affect BC's efficiency to immobilize trace metals as the LMWOAs could either mobilize or fix metals in the soils. Therefore, understanding the BC's and LMWOAs' interaction mechanisms on metals stabilization in the rhizosphere is crucial. The present study examined the impact of BC derived from rice husk, tartaric acid (TA), and oxalic acid (OA), and the combination of BC and TA/OA on the changes of cadmium (Cd), lead (Pb), and zinc (Zn) among their geochemical forms through incubation experiment. The changes of zeta potential and X-ray diffraction (XRD) pattern of BC and BC-amended soils to investigate the probable mechanisms of trace elements' immobilization by BC under the attacks of TA and OA were also examined. The rice husk BC at 5% (w/w) was mixed with the air-dry soil (an Anthrosols) contaminated with Cd, Pb, and Zn in the plastic pot. The TA and OA each at 2, 5, 10, and 20 mM kg-1 (w/v) were added separately into the pot. All the ingredients were mixed thoroughly with the soil. A control (CK) treatment was also prepared without BC, TA, and OA addition. After 7, 15, and 60 days of incubation with 60% (w/v) moisture level at 25 °C, the incubated soils were determined for pH and EC and were sequentially extracted to assess the metals' transformation in soil. The electronegative charges and XRD peaks of BC and BC-amended soils were also measured. The BC, low level of TA (2 mM kg-1 soil), and BC plus the low concentration of TA (BC-TA2) addition considerably declined the acid-soluble Cd, Pb, and Zn in which BC-TA2 was found to be the most effective treatment. The trends were reversed concerning the high levels of TA (>5-20 mM kg-1 soil), all levels of OA (2-20 mM kg-1 soil), and the BC plus high levels of TA/OA treatments. BC-TA2 changed the highest amounts of acid-soluble and reducible metals to the oxidizable and residual fractions with time. The most increased electronegative charges of BC-TA2 indicate its (BC-TA2) highest metals' immobilizing efficiency, probably through metals adsorption and fixation with the negative charge sites. The XRD study revealed the presence of P, O, CO32-, and Cl1- in BC, which might be responsible for the precipitation of CdCO3, pyromorphite, and hopeite concerning Cd, Pb, and Zn immobilization, respectively. The findings demonstrated that the low level of TA increased metals immobilization, while the high levels of TA and all levels of OA enhanced their mobilization. The BC-TA2 was the best treatment in stabilizing metals in soil.

Keywords: biochar, immobilization, low molecular weight organic acids, trace elements contaminated soil

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Authors: Elia Caldini, Cláudia N. Battlehner, Marcelo A. Ferreira, Rolf Gemperli, Nivaldo Alonso, Luiz P. Vana

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The advent of dermal regenerate templates has fostered major advances in the treatment of acute burns and their sequelae, in the last two decades. Both data on morphological aspects of the newly-formed tissue, and clinical trials comparing different templates, are still lacking. The goal of this study was to prospectively analyze the outcome of patients treated with two of the existing templates, followed by thin skin autograft. They are both made of bovine collagen, one includes a superficial silicone layer. Surgery was performed on patients with impaired mobility resulting from burn sequelae (n = 12 per template). Negative pressure therapy was applied post-surgically; patients were monitored for 12 months. Data on scar skin quality (Vancouver and POSAS evaluation scales), rate of joint mobility recovery, and graft contraction were recorded. Improvement in mobility and skin quality were demonstrated along with graft contraction, in all patients. The silicone-coupled template showed the best performance in all aspects.

Keywords: dermal regeneration template, artificial skin, skin quality, scar contracture

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Authors: Said Belaaouad

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This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: Adam Abate, Elham Rasti, Philip Romero

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Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

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We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Farnoosh Faal

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The excessive reliance on private cars has led to a range of problems, such as traffic congestion, air pollution, and carbon emissions, which have significant impacts on public health and the environment. Public open spaces have the potential to promote sustainable transportation and reduce dependence on cars by providing alternative mobility options, including walking, cycling, and public transit. This paper examines the existing research on the relationship between public open spaces and sustainable transportation. It discusses the key design principles and planning strategies that can enhance the accessibility and safety of public open spaces, particularly for pedestrians and cyclists. The paper also explores the role of public open spaces in promoting active mobility and reducing car use in urban and suburban contexts. Finally, the paper highlights the policy and institutional barriers that hinder the integration of public open spaces with sustainable transportation systems and suggests some potential solutions to overcome these barriers. Overall, the paper argues that public open spaces have immense potential to facilitate sustainable transportation and reduce car dependence, and therefore, it is important to prioritize the development and maintenance of public open spaces as a key component of sustainable urban and regional planning.

Keywords: public open space, sustainable transportation, active mobility, car dependence, urban and regional planning, traffic congestion

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Authors: José Antonio Donaire Benito, Konstantina Zerva

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Historically, cities have been places where people from many nations and cultures have met and settled together, while population flows and density have had a significant impact on urban dynamics. Cities' high density of social, cultural, business offerings, everyday services, and other amenities not intended for tourists draw not only tourists but a wide range of city users as well. With the coordination of city rhythms and the porosity of the community, city users order and frame their urban experience. From one side, recent literature focuses on the shift in urban tourist experience from 'having' a holiday through 'doing' activities to 'becoming' a local by experiencing a part of daily life. On the other hand, there is a debate on the 'touristification of everyday life', where middle and upper class urban dwellers display attitudes and behaviors that are virtually undistinguishable from those of visitors. With the advent of globalization and technological advances, modern society has undergone a radical transformation that has altered mobility patterns within it, blurring the boundaries between tourism and everyday life, work and leisure, and "hosts" and "guests". Additionally, the presence of other 'temporary city' users, such as commuters, digital nomads, second home owners, and migrants, contributes to a more complex transformation of tourist cities. Moving away from this traditional clear distinction between 'hosts' and 'guests', which represents a more static view of tourism, and moving towards a more liquid narrative of mobility, academics on tourism development are embracing the New Mobilities Paradigm. The latter moves beyond the static structures of the modern world and focuses on the ways in which social entities are made up of people, machines, information, and images in a moving system. In light of this fluid interdependence between tourists and guests, a question arises as to whether overtourism, which is considered as the underlying cause of citizens' perception of a lower urban quality of life, is a fair representation of perceived mobility excessiveness, place consumption disruptiveness, and residents displacement. As a representative example of an overtourism narrative, Barcelona was chosen as a study area for this purpose, focusing on the incoming city users to reflect in depth the variety of people who contribute to mobility flows beyond those residents already have. Several statistical data have been analyzed to determine the number of national and international visitors to Barcelona at some point during the day in 2019. Specifically, tracking data gathered from mobile phone users within the city are combined with tourist surveys, urban mobility data, zenithal data capture, and information about the city's attractions. The paper shows that tourists are only a small part of the different incoming city users that daily enter Barcelona; excursionists, commuters, and metropolitans also contribute to a high mobility flow. Based on the diversity of incoming city users and their place consumption, it seems that the city's urban experience is more likely to be impacted by over-mobility tan over-tourism.

Keywords: city users, density, new mobilities paradigm, over-tourism.

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Authors: T. Rajamäki

Abstract:

In clean room environment molecular contamination in very small concentrations can cause significant harm for the components and processes. This is commonly referred as airborne molecular contamination (AMC). There is a shortage of high sensitivity continuous measurement data for existence and behavior of several of these contaminants. Accordingly, in most cases correlation between concentration of harmful molecules and their effect on processes is not known. In addition, the formation and distribution of contaminating molecules are unclear. In this work sensitive optical techniques are applied in clean room facilities for investigation of concentrations, forming mechanisms and effects of contaminating molecules. Special emphasis is on reactive acid and base gases ammonia (NH3) and hydrogen fluoride (HF). They are the key chemicals in several operations taking place in clean room processes.

Keywords: AMC, clean room, concentration, reactive gas

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Authors: Mosaab A. Omara, Layla O. Elmajdoubb, Mohammad Saleh Al-Aboodyc, Ahmed ElSifyd, Ahmed O. Elkhtamd

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The aim of this study is to present the molecular characterization of cysticercus tenuicolis of Taenia hydatigena from livestock isolates in Egypt, using the amplification of sequencing of the mt-CO1 gene. We introduce a detailed image of the Cysticercus tenuicolis infection in ruminant animals in Upper Egypt. Cysticercus tenuicolis inhabits such organs in ruminants as the omentum, viscera, and liver. In the present study, the infection rate of Cysticercus tenuicolis was found to be 16% and 19% in sheep and goat sample respectively. Firstly we report one larval stage of Taenia hydatigena detected in the camel liver in Egypt. Cysticercus tenuicolis infection manifested a higher prevalence in females than in males. Those above 2 years of age manifested a higher infection rate than younger animals. The preferred site for the infection was the omentum: a 70% preference in sheep and a 68% preference in goat samples. The molecular characterization using the mitochondrial cytochrome c oxidase subunit 1 (CO1) gene of isolates from sheep, goats and camels corresponded to T. hydatigena. For this study, molecular characterizations of T. hydatigena were done for the first time in Egypt. Molecular tools are of great assistance in characterizing the Cysticercus tenuicolis parasite especially when the morphological character cannot be detected because the metacestodes are frequently confused with infection by the Hydatid cyst, especially when these occur in the visceral organs. In the present study, Cysticercus tenuicolis manifested high identity in the goat and sheep samples, while differences were found more frequently in the camel samples (10 pairbase). Clearly molecular diagnosis for Cysticercus tenuicolis infection significantly helps to differentiate it from such other metacestodes.

Keywords: cysticercus tenuicolis, its2, genetic, qena, molecular and taenia hydatigena

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Authors: Hadjer Chellia

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The study explores the phenomenon of second language use in a migratory setting and uses the case of Algerian international students in Scotland, United Kingdom. The linguistic history of Algeria reveals that French language has a high status among the Algerians’ verbal repertoires and Algerian English students consider it as a language of prestige. With mobility of some of these students towards Scotland -in the guise of internationalization of higher education, mobility and exchange programs, the transition was deemed to bring more complexity to their pre-migratory linguistic repertoires and resulted into their French language- being endangered and threatened by a potential shift to English. The study employed semi-structured interviews among six Ph.D. ethnically related students, and the main aim behind that is to explore their current experiences with regards to French language use and to provide an account of the factors which assist in shifting to English as a second language instead. The six participants identified in interviews were further invited to focus group sessions based on an in-group interaction fashion to discuss different topics using heritage languages. This latter was opted for as part of the methodology as a means to observe their real linguistic practice and to investigate the link between behaviors and previous perceptions. The findings detect a variety of social, individual and socio-psychological factors that would contribute in refining the concept of language shift among newly established émigré communities with short stay vis a vis the linguistic outcomes of immigrants with long stay, across generational basis that was –to some extent-the focus of previous research on language shift. The results further reveal a mismatch between students' perceptions and observed behaviors. The research is then largely relevant to international students’ sociolinguistic experience of study abroad.

Keywords: complexity, mobility, potential shift, sociolinguistic experience

Procedia PDF Downloads 166