Search results for: groundwater chemistry

Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

Abstract:

Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

Procedia PDF Downloads 361

Authors: Won Young Choi, Kwan Kyu Park

Abstract:

Recently, the road depression happening in the urban area is different from the cause of the sink hole and the generation mechanism occurring in the limestone area. The main cause of sinkholes occurring in the city center is the loss of soil due to the damage of old underground buried materials and groundwater discharge due to large underground excavation works. The method of detecting the sinkhole in the urban area is mostly using the Ground Penetration Radar (GPR). However, it is challenging to implement compact system and detecting watery state since it is based on electromagnetic waves. Although many ultrasonic underground detection studies have been conducted, near-ground detection (several tens of cm to several meters) has been developed for bulk systems using geophones as a receiver. The goal of this work is to fabricate a miniaturized sinkhole detecting system based on low-cost ultrasonic transducers of 40 kHz resonant frequency with high transmission pressure and receiving sensitivity. Motived by biomedical ultrasonic imaging methods, we detect air layers below the ground such as asphalt through the pulse-echo method. To improve image quality using multi-channel, linear array system is implemented, and image is acquired by classical synthetic aperture imaging method. We present the successful feasibility test of multi-channel sinkhole detector based on ultrasonic transducer. In this work, we presented and analyzed image results which are imaged by single channel pulse-echo imaging, synthetic aperture imaging.

Keywords: road depression, sinkhole, synthetic aperture imaging, ultrasonic transducer

Procedia PDF Downloads 138

Authors: Mohamad Saab, Sidi Souvi

Abstract:

In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.

Keywords: nuclear accident, ASTEC code, thermochemical database, quantum chemical methods

Procedia PDF Downloads 185

Authors: Faith Eweluegim Enahoro-Ofagbe

Abstract:

Worldwide, every nation is experiencing the effects of global warming. In developing countries, due to the heavy reliance on agriculture for socioeconomic growth and security, among other things, these countries are more affected by climate change, particularly with the availability of water. Floods, droughts, rising temperatures, saltwater intrusion, groundwater depletion, and other severe environmental alterations are all brought on by climatic change. Life depends on water, a vital resource; these ecological changes affect all water use, including agriculture and household water use. Therefore adequate and adaptive water usage strategies for sustainability are essential in developing countries. Therefore, this paper investigates Nigeria's challenges due to climate change and adaptive techniques that have evolved in response to such issues to ensure water management and sustainability for irrigation and provide quality water to residents. Questionnaires were distributed to respondents in the study area, central Nigeria, for quantitative evaluation of sustainable water resource management techniques. Physicochemical analysis was done, collecting soil and water samples from several locations under investigation. Findings show that farmers use different methods, ranging from intelligent technologies to traditional strategies for water resource management. Also, farmers need to learn better water resource management techniques for sustainability. Since more residents obtain their water from privately held sources, the government should enforce legislation to ensure that private borehole construction businesses treat water sources of poor quality before the general public uses them.

Keywords: developing countries, irrigation, strategies, sustainability, water resource management, water usage

Procedia PDF Downloads 108

Authors: Ali Mortazavi

Abstract:

The main objective of this research project is to delve into a multitude of geomechanical risks associated with various mining methods employed within the underground mining industry. Controlling geotechnical design parameters and operational factors affecting the selection of suitable mining techniques for a given underground mining condition will be considered from a risk assessment point of view. Important geomechanical challenges will be investigated as appropriate and relevant to the commonly used underground mining methods. Given the complicated nature of rock mass in-situ and complicated boundary conditions and operational complexities associated with various underground mining methods, the selection of a safe and economic mining operation is of paramount significance. Rock failure at varying scales within the underground mining openings is always a threat to mining operations and causes human and capital losses worldwide. Geotechnical design is a major design component of all underground mines and basically dominates the safety of an underground mine. With regard to uncertainties that exist in rock characterization prior to mine development, there are always risks associated with inappropriate design as a function of mining conditions and the selected mining method. Uncertainty often results from the inherent variability of rock masse, which in turn is a function of both geological materials and rock mass in-situ conditions. The focus of this research is on developing a methodology which enables a geomechanical risk assessment of given underground mining conditions. The outcome of this research is a geotechnical risk analysis algorithm, which can be used as an aid in selecting the appropriate mining method as a function of mine design parameters (e.g., rock in-situ properties, design method, governing boundary conditions such as in-situ stress and groundwater, etc.).

Keywords: geomechanical risk assessment, rock mechanics, underground mining, rock engineering

Procedia PDF Downloads 139

Authors: Chansheng He, Lanhui Zhang, Baoqing Zhang

Abstract:

Spatial heterogeneity of landscape significantly affects watershed hydrological processes, particularly in high elevation and cold mountainous watersheds such as the inland river (terminal lake) basins in Northwest China, where the upper reach mountainous areas are the main source of streamflow for the downstream agricultural oases and desert ecosystems. Thus, it is essential to take into account spatial variations of hydrological processes in streamflow allocation at the watershed scale. This paper adapts the Distributed Large Basin Runoff Model (DLBRM) to the Heihe River Watershed, the second largest inland river with a drainage area of about 128,000 km2 in Northwest China, for understanding the transfer and partitioning mechanism among the glacier and snowmelt, surface runoff, evapotranspiration, and groundwater recharge among the upper, middle, and lower reaches in the study area. Results indicate that the upper reach Qilian Mountain area is the main source of streamflow for the middle reach agricultural oasis and downstream desert areas. Large withdrawals for agricultural irrigation in the middle reach had significantly depleted river flow for the lower reach desert ecosystems. Innovative conservation and enforcement programs need to be undertaken to ensure the successful implementation of water allocation plan of delivering 0.95 x 109 m3 of water downstream annually by the State Council in the Heihe River Watershed.

Keywords: DLBRM, Northwestern China, spatial variation, water allocation

Procedia PDF Downloads 296

Authors: Jamil Ahmed, Li P. Wong, Yan P. Chua

Abstract:

The United Nation's sustainable development goals include the target to ensure access to water and sanitation for all; however, very few studies have assessed school-based drinking water in Pakistan. The purpose of this study was to characterize water quality in primary schools of Pakistan and to characterize how recent WASH interventions were associated with school water quality. We conducted a representative cross-sectional study of primary schools in the Sindh province of Pakistan. We used structured observations and structured interviews to ascertain the school’s WASH conditions. Our primary exposures of interest were the implementation of previous WASH interventions in the school and the water source type. Outcomes of interest included water quality (measured by various chemical and microbiological indicators) and water availability at the school’s primary drinking water source. We used log-binomial regression to characterize how WASH exposures were associated with water quality outcomes. We collected data from 256 schools. Groundwater was the primary drinking water source at most schools (87%). Water testing showed that 14% of the school’s water had arsenic above the WHO recommendations, and over 50% of the water samples exceeded recommendations for both lead and cadmium. A majority of the water sources (52%) had fecal coliform contamination. None of the schools had nitrate contamination (0%), and few had fluoride contamination (5%). Regression results indicated that having a recent WASH intervention at the school was not associated with either arsenic contamination (prevalence ratio=0.97; 95% CI: 0.46-2.1) or with fecal coliform contamination (PR=0.88; 95% CI: 0.67-1.17). Our assessment unveiled several water quality gaps that exist, including high heavy metal and fecal contamination. Our findings will help various stakeholders to take suitable action to improve water quality in Pakistani schools.

Keywords: WASH interventions, water quality, primary school children, heavy metals

Procedia PDF Downloads 134

Authors: Sevil Kaynar Turkoglu, Jinde Zhang, Jo Ann Ratto, Hanna Dodiuk, Samuel Kenig, Joey Mead

Abstract:

Superhydrophilic, crack-free thin film coatings based on silica nanoparticles were fabricated by dip-coating method. Both thermodynamic and dynamic effects on the wetting properties of the thin films were investigated by modifying the coating formulation via changing the particle-to-binder ratio and weight % of silica in solution. The formulated coatings were characterized by a number of analyses. Water contact angle (WCA) measurements were conducted for all coatings to characterize the surface wetting properties. Scanning electron microscope (SEM) images were taken to examine the morphology of the coating surface. Atomic force microscopy (AFM) analysis was done to study surface topography. The presence of hydrophilic functional groups and nano-scale roughness were found to be responsible for the superhydrophilic behavior of the films. In addition, surface chemistry, compared to surface roughness, was found to be a primary factor affecting the wetting properties of the thin film coatings.

Keywords: poly (acrylic acid), silica nanoparticles, superhydrophilic coatings, surface wetting

Procedia PDF Downloads 129

Authors: Regina M. Chiechio, Rémi Leguevél, Helene Solhi, Marie Madeleine Gueguen, Stephanie Dutertre, Xavier, Jean-Pierre Bazureau, Olivier Mignen, Pascale Even-Hernandez, Paolo Musumeci, Maria Jose Lo Faro, Valerie Marchi

Abstract:

Thanks to their ultra-small size, high electron density, and low toxicity, gold nanoclusters (Au NCs) have unique photoelectrochemical and luminescence properties that make them very interesting for diagnosis bio-imaging and theranostics. These applications require control of their delivery and interaction with cells; for this reason, the surface chemistry of Au NCs is essential to determine their interaction with the targeted biological objects. Here we demonstrate their ability as markers of pancreatic tumor cells. By functionalizing the surface of the NCs with a recognition peptite (U11), the nanostructures are able to preferentially bind to pancreatic cancer cells via a receptor (uPAR) overexpressed by these cells. Furthermore, the NCs can mark even the nucleus without the need of fixing the cells. These nanostructures can therefore be used as a non-toxic, multivalent luminescent platform, capable of selectively recognizing tumor cells for bioimaging, drug delivery, and radiosensitization.

Keywords: gold nanoclusters, luminescence, biomarkers, pancreatic cancer, biomedical applications, bioimaging, fluorescent probes, drug delivery

Procedia PDF Downloads 141

Authors: Dukali Abujnah, Mokhtar Blgacem Halbuda

Abstract:

Water is one of the world's natural resources. It is an essential source for the maintenance of human, animal, and plant life. It has a significant impact on the country's economy and all human activities. Over the past twenty years, pressure on water resources has increased due to population and industrial growth and increasing demand for agricultural and household products, which has become a major concern of the international community. The aim of this study is the physical and bacteriological analysis of drinking water in the city of Value. The study covered different locations in the city. Thirty-six groundwater samples were taken from wells and various tanks owned by the State and private wells, and the Ain Thalia spring and other samples were taken from underground water tanks. It fills up with rainwater during the rainy season. These samples were analyzed for their physical, chemical, and biological status and the results were compared to Libyan and World Health Organization drinking water specifications to assess the quality of drinking water in the city of Value. Physical and chemical analysis of water samples showed acceptable values for acidity and electrical conductivity, and turbidity was found in water samples collected from underground reservoirs compared to Libyan and World Health Organization standards. The highest levels of electrical conductivity and alkalinity, TDS, and water hardness in the samples collected were below the maximum acceptable levels for drinking water as recommended by Libyan and World Health Organization specifications. The biological test results also showed that the water samples were free of intestinal bacteria.

Keywords: quality, agriculture, region, reservoir, evaluation

Procedia PDF Downloads 82

Authors: Samiul Islam Hazarika, Domngam Boje, Ananta Kumar Atta

Abstract:

It is well familiar that solvents play a significant role in modern chemistry. Solvents can change the reactivity and physicochemical properties of molecules in a solution. Keeping this in mind, we have designed and synthesized a mono-triazolyl-linked pyrenyl-appended xylofuranose derivative for the detection of metal ions with changing solvent systems. The incorporation of a sugar backbone in the sensor increases the water solubility and biocompatibility. The experimental study revealed that the xylofuranose-based fluorescence probe did not exhibit any specific selectivity towards metal ions in acetonitrile (CH₃CN) solvent. Whereas, we revealed that triazole-linked pyrenyl-appended xylofuranose-based fluorescent sensor would exhibit high selectivity and sensitivity towards Au³⁺ ions in CH₃CN-H₂O (1/1, v/v) system. This observation might be explained by the viscosity and polarity differences of CH₃CN and CH₃CN-H₂O solvent systems. The formation of the sensor-Au³⁺ complex was also established by high-resolution mass spectrometry (HRMS) data of the complex.

Keywords: triazole, furanose, fluorometric, solvent dependent

Procedia PDF Downloads 112

Authors: Vijay S. Katta, Vinod Kushwah, Rudraksh Tiwari, Mulayam Singh Gaur, Priti Dimri, Ashok Kumar Sharma

Abstract:

The formation process of seismic activities because of abrupt slip on faults, tectonic plate moments due to accumulated stress in the Earth’s crust. The prediction of seismic activity is a very challenging task. We have studied the changes in surface latent heat temperatures which are observed prior to significant earthquakes have been investigated and could be considered for short term earthquake prediction. We analyzed the surface latent heat temperature (SLHT) variation for inland earthquakes occurred in Chamba, Himachal Pradesh (32.5 N, 76.1E, M-4.5, depth-5km) nearby the main boundary fault region, the data of SLHT have been taken from National Center for Environmental Prediction (NCEP). In this analysis, we have calculated daily variations with surface latent heat temperature (0C) in the range area 1⁰x1⁰ (~120/KM²) with the pixel covering epicenter of earthquake at the center for a three months period prior to and after the seismic activities. The mean value during that period has been considered in order to take account of the seasonal effect. The monthly mean has been subtracted from daily value to study anomalous behavior (∆SLHT) of SLHT during the earthquakes. The results found that the SLHTs adjacent the epicenters all are anomalous high value 3-5 days before the seismic activities. The abundant surface water and groundwater in the epicenter and its adjacent region can provide the necessary condition for the change of SLHT. To further confirm the reliability of SLHT anomaly, it is necessary to explore its physical mechanism in depth by more earthquakes cases.

Keywords: surface latent heat temperature, satellite data, earthquake, magnetic storm

Procedia PDF Downloads 127

Authors: Salah Jellali, Nusiba Suliman, Yassine Charabi, Jamal Al-Sabahi, Ahmed Al Raeesi, Malik Al-Wardy, Mejdi Jeguirim

Abstract:

Huge amounts of agricultural biomasses are worldwide produced. At the same time, large quantities of phosphorus are annually discharged into water bodies with possible serious effects onto the environment quality. The main objective of this work is to turn a local Omani biomass (date palm fronds wastes: DPFW) into an effective material for phosphorus recovery from aqueous and the reuse of this P-loaded material in agriculture as ecofriendly amendment. For this aim, the raw DPFW were firstly impregnated with 1 M salt separated solutions of CaCl₂, MgCl₂, FeCl₃, AlCl₃, and a mixture of MgCl₂/AlCl₃ for 24 h, and then pyrolyzed under N2 flow at 500 °C for 2 hours by using an adapted tubular furnace (Carbolite, UK). The synthetized biochars were deeply characterized through specific analyses concerning their morphology, structure, texture, and surface chemistry. These analyses included the use of a scanning electron microscope (SEM) coupled with an energy-dispersive X-Ray spectrometer (EDS), X-Ray diffraction (XRD), Fourier Transform Infrared (FTIR), sorption micrometrics, and X-ray Fluorescence (XRF) apparatus. Then, their efficiency in recovering phosphorus was investigated in batch mode for various contact times (1 min to 3 h), aqueous pH values (from 3 to 11), initial phosphorus concentrations (10-100 mg/L), presence of anions (nitrates, sulfates, and chlorides). In a second step, dynamic assays, by using laboratory columns (height of 30 cm and diameter of 3 cm), were performed in order to investigate the recovery of phosphorus by the modified biochar with a mixture of Mg/Al. The effect of the initial P concentration (25-100 mg/L), the bed depth height (3 to 8 g), and the flow rate (10-30 mL/min) was assessed. Experimental results showed that the biochars physico-chemical properties were very dependent on the type of the used modifying salt. The main affected parameters concerned the specific surface area, microporosity area, and the surface chemistry (pH of zero-point charge and available functional groups). These characteristics have significantly affected the phosphorus recovery efficiency from aqueous solutions. Indeed, the P removal efficiency in batch mode varies from about 5 mg/g for the Fe-modified biochar to more than 13 mg/g for the biochar functionalized with Mg/Al layered double hydroxides. Moreover, the P recovery seems to be a time dependent process and significantly affected by the pH of the aqueous media and the presence of foreign anions due to competition phenomenon. The laboratory column study of phosphorus recovery by the biochar functionalized with Mg/Al layered double hydroxides showed that this process is affected by the used phosphorus concentration, the flow rate, and especially the column bed depth height. Indeed, the phosphorus recovered amount increased from about 4.9 to more than 9.3 mg/g used biochar mass of 3 and 8 g, respectively. This work proved that salt-modified palm fronds-derived biochars could be considered as attractive and promising materials for phosphorus recovery from aqueous solutions even under dynamic conditions. The valorization of these P-loaded-modified biochars as eco-friendly amendment for agricultural soils is necessary will promote sustainability and circular economy concepts in the management of both liquid and solid wastes.

Keywords: date palm wastes, Mg/Al double-layered hydroxides functionalized biochars, phosphorus, recovery, sustainability, circular economy

Procedia PDF Downloads 78

Authors: Toshikee Yadav, Deepti Tikariha, Jyotsna Lakra, Kallol K. Ghosh

Abstract:

Polycyclic aromatic hydrocarbons (PAHs) are potent atmospheric pollutants that consist of two or more benzene rings. PAHs have low solubility in water. Their slow dissolution can contaminate large amounts of ground water for long period. They are hydrophobic, non-polar and neutral in nature and are known to have potential mutagenic or carcinogenic activity. In current scenario their removal from the environment, water and soil is still a great challenge and scientists worldwide are engaged to invent and design novel separation technology and decontaminating systems. Various physical, chemical, biological and their combined technologies have been applied to remediate organic-contaminated soils and groundwater. Surfactants play a vital role in the solubilization of these hydrophobic organic compounds. In the present investigation Solubilization capabilities of structurally different gemini surfactants i.e. butanediyl-1,4-bis(dimethyldodecylammonium bromide) (C12-4-C12,2Br−), 2-butanol-1,4-bis (dimethyldodecylammonium bromide) (C12-4(OH)-C12,2Br−), 2,3-butanediol-1,4-bis (dimethyldodecylammonium bromide) (C12-4(OH)2-C12,2Br−) for three polycyclic aromatic hydrocarbons (PAHs); phenanthrene (Phe),fluorene (Fluo) and acenaphthene (Ace) have been studied spectrophotometrically at 300 K. The result showed that the solubility of PAHs increases linearly with increasing surfactant concentration, as an implication of association between the PAHs and micelles. Molar solubilization ratio (MSR), micelle–water partition coefficient (Km) and Gibb's free energy of solubilization (ΔG°s) for PAHs have been determined in aqueous medium. (C12-4(OH)2-C12,2Br−) shows the higher solubilization for all PAHs. Findings of the present investigation may be useful to understand the role of appropriate surfactant system for the solubilization of toxic hydrophobic organic compounds.

Keywords: gemini surfactant, molar solubilization ratio, polycyclic aromatic hydrocarbon, solubilization

Procedia PDF Downloads 435

Authors: Christiana Fwenji Zumyil, Toma Maina Antip

Abstract:

Environmental Science subject is currently not an independent subject taught in secondary schools in Nigeria like Biology, Agricultural Science, Chemistry, Geography and other subjects that students take final exams (West Africa Examination Council, WAEC, National Examination Council, NEC, National Board for Technical Education, NABTED)., on it but its elements/topics/contents are integrated into the curriculum of the subjects mentioned, and because of that, it becomes difficult to know what should be taught and how it should be taught. Currently, it is still difficult to implement student-centered strategies in the classroom. Through this study, we sought to diagnose the difficulties, advantages and perceptions that Environmental Teachers experience when conceiving and implementing Science-Technology-Society (STS) strategies in SS2 classes at the Secondary Education level. Four semi-structured interviews were conducted with Secondary School Environmental Teachers. Despite the difficulties found, the advantages, the motivation and the involvement of the students that this teaching perspective enables to lead the teacher to continue developing and implementing STS strategies in the classroom.

Keywords: environment, science, technology, society, science-technology-society, science education, secondary teaching

Procedia PDF Downloads 92

Authors: Manoj Kumar

Abstract:

Ionization cross sections of molecules due to electron impact play an important role in chemical processes in various branches of applied physics, such as radiation chemistry, gas discharges, plasmas etching in semiconductors, planetary upper atmospheric physics, mass spectrometry, etc. In the present work, we have calculated the total ionization cross sections for Adenine (C₅H₅N₅), a biologically important molecule, by electron impact in the incident electron energy range from ionization threshold to 2 keV employing a well-known Jain-Khare semiempirical formulation based on Bethe and Möllor cross sections. In the non-availability of the experimental results, the present results are in good agreement qualitatively as well as quantitatively with available theoretical results. The present results drive our confidence for further investigation of complex bio-molecule with better accuracy. Notwithstanding, the present method can deduce reliable cross-sectional data for complex targets with adequate accuracy and may facilitate the acclimatization of calculated cross-sections into atomic molecular cross-section data sets for modeling codes and other applications.

Keywords: electron impact ionization cross-sections, oscillator strength, jain-khare semiempirical approach

Procedia PDF Downloads 108

Authors: Sehrish Iftikhar, Ahmad Ali Shahid, Kiran Nawaz, Waheed Anwar

Abstract:

Discovery and development of new compounds require intense studies in chemistry, biochemistry. Numerous experiments under laboratory-, greenhouse- and field conditions can be performed to select suitable candidates and to understand their full potential. Novel fungicides are fundamental to combat plant diseases. Fusarium solani is important plant pathogen. New broad spectrum foliar fungicides against complex II were designed in this study. Complex II, namely succinate dehydrogenase (SDH), or succinate quinone oxidoreductase (SQR) is a multi-subunit enzyme at the crossroads of TCA and ETC at the inner mitochondrial membrane. The need for new and innovative fungicides is driven by resistance management, regulatory hurdles and increasing customer expectations amongst others. Fungicidal activity was assessed for the effect on mycelial growth and spore germination of the fungi using fungicide amended media assay. In mycelial growth assay compounds C10 and C6 were highly active against all the isolates. The compounds C1 and C10 were found most potent in spore germination test. It fully proved that the SDHIs designed in this paper displayed as good inhibitory effects against Fusarium solani.

Keywords: Wilt, Fusarium, SDH, antifungal

Procedia PDF Downloads 252

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

Abstract:

Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

Procedia PDF Downloads 179

Authors: Iram Batool, Aamer Saeed, Irfan Zia Qureshi, Ayesha Razzaq, Saima Kalsoom

Abstract:

Heterocyclic compounds analogues and their derivatives have attracted strong interest in medicinal chemistry due to their biological and pharmacological properties. A series of new thiazolopyrimidine carboxylates were conveniently synthesized by one-pot three-component reaction of ethyl acetoacetate, 2-aminothiazole and benzaldehyde substituted with electron-donating and electron-withdrawing groups in order to find some more potent antidiabetic and antibacterial drugs. The structures of synthesized compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. An in vitro antidiabetic effect was evaluated in adult male BALB/c mice and antibacterial activities were tested against Micrococcus luteus, Salmonella typhimurium, Bacillus subtilis, Bordetella bronchiseptica and Escherichia coli. Some of the tested compounds proved to possess good to excellent activities more than the reference drugs. An in silico molecular docking was also performed on synthesized compounds. The current study is expected to provide useful insights into the design of antidiabetic and antibacterial drugs and understanding the mechanism by which such drugs interact with RNA and diabetes target and exert their biochemical action.

Keywords: antidiabetic, antibacterial, MOE docking, thiazolopyrimidine

Procedia PDF Downloads 451

Authors: Kasra Khorsand-Kazemi, Bianca Vizcaino, Mandeep Chhajer Jain, Maryam Moradpour

Abstract:

This work presents an approach to characterize a non- contact microwave sensor using waveguides for different standard liquids such as ethanol, methanol and 2-propanol (Isopropyl Alcohol). Wideband waveguides operating between 12.4GHz to 18 GHz form the core of the sensing structure. Waveguides are sensitive to changes in conductivity of the sample under test (SUT), making them an ideal tool to characterize different polar liquids. As conductivity of the sample under test increase, the loss tangent of the material increase, thereby decreasing the S21 (dB) response of the waveguide. Among all the standard liquids measured, methanol exhibits the highest conductivity and 2-Propanol exhibits the lowest. The cutoff frequency measured for ethanol, 2-propanol, and methanol are 10.28 GHz, 10.32 GHz, and 10.38 GHz respectively. The measured results can be correlated with the loss tangent results of the standard liquid measured using the dielectric probe. This conclusively enables us to characterize different liquids using waveguides expanding the potential future applications in domains ranging from water quality management to bio-medical, chemistry and agriculture.

Keywords: Waveguides, , Microwave sensors, , Standard liquids characterization, Non-contact sensing

Procedia PDF Downloads 135

Authors: Somayeh Khanjani, Hamideh Abolghasemi, Hadi Shirzad, Samaneh Nabavi

Abstract:

At world market can be currently encountered a wide range of gemological objects that are incorrectly declared, treated, or it concerns completely different materials that try to copy precious objects more or less successfully. Counterfeiting of precious commodities is a problem faced by governments in most countries. Police have seized many counterfeit coins that looked like the real coins and because the feeling to the touch and the weight were very similar to those of real coins. Most people were fooled and believed that the counterfeit coins were real ones. These counterfeit coins may have been made by big criminal organizations. To elucidate the manufacturing process, not only the quantitative analysis of the coins but also the comparison of their morphological characteristics was necessary. Several modern techniques have been applied to prevent counterfeiting of coins. The objective of this study was to demonstrate the potential of X-ray Fluorescence (XRF) technique and the other analytical techniques for example SEM/EDX/WDX, FT-IR/ATR and Raman Spectroscopy. Using four elements (Cu, Ag, Au and Zn) and obtaining XRF for several samples, they could be discriminated. XRF technique and SEM/EDX/WDX are used for study of chemical composition. XRF analyzers provide a fast, accurate, nondestructive method to test the purity and chemistry of all precious metals. XRF is a very promising technique for rapid and non destructive counterfeit coins identification in forensic science.

Keywords: counterfeit coins, X-ray fluorescence, forensic, FT-IR

Procedia PDF Downloads 484

Authors: Randy Price, Harbir Antil, Rainald Löhner, Fumiya Togashi

Abstract:

Chemically reacting flows are common in engineering applications such as hypersonic flow, combustion, explosions, manufacturing process, and environmental assessments. The number of reactions in combustion simulations can exceed 100, making a large number of flow and combustion problems beyond the capabilities of current supercomputers. Motivated by this, deep neural networks (DNNs) will be introduced with the goal of eventually replacing the existing chemistry software packages with DNNs. The DNNs used in this paper are motivated by the Residual Neural Network (ResNet) architecture. In the continuum limit, ResNets become an optimization problem constrained by an ODE. Such a feature allows the use of ODE control techniques to enhance the DNNs. In this work, DNNs are constructed, which update the species un at the nᵗʰ timestep to uⁿ⁺¹ at the n+1ᵗʰ timestep. Parallel DNNs are trained for each species, taking in uⁿ as input and outputting one component of uⁿ⁺¹. These DNNs are applied to multiple species and reactions common in chemically reacting flows such as H₂-O₂ reactions. Experimental results show that the DNNs are able to accurately replicate the dynamics in various situations and in the presence of errors.

Keywords: chemical reacting flows, computational fluid dynamics, ODEs, residual neural networks, ResNets

Procedia PDF Downloads 113

Authors: Sweta Iyer, Nemeshwaree Behary, Vincent Nierstrasz

Abstract:

Various organisms involve bioluminescence for their particular biological function. The bio-based molecules responsible for bioluminescence vary from one species to another, research has been done to identify the chemistry and different mechanisms involved in light production in living organisms. The light emitting chemical systems such as firefly and bacterial luminous mostly involves enzyme-catalyzed reactions and is widely used for ATP measurement, bioluminescence imaging, environmental biosensors etc. Our strategy is to design bioluminescent textiles using such bioluminescent systems. Hence, a detailed literature work was carried out to study on how to mimic bioluminescence effect seen in nature. Reaction mechanisms in various bioluminescent living organisms were studied and the components or molecules responsible for luminescence were identified. However, the challenge is to obtain the same effect on textiles by immobilizing enzymes responsible for light creation. Another challenge is also to regenerate substrates involved in the reaction system to create a longer lasting illumination in bioluminescent textiles. Natural film-forming polymers were used to immobilize the reactive components including enzymes on textile materials to design a biomimetic luminescent textile.

Keywords: bioluminescence, biomimetic, immobilize, luminescent textile

Procedia PDF Downloads 256

Authors: Prajakta Katti, Suryasarathi Bose, S. Kumar

Abstract:

In this work, carboxyl functionalized multiwall carbon nanotubes (a-MWNTs) covalently grafted with hydroxylated functionalized poly (ether ether ketone), HPEEK, which is miscible with the pre-polymer (epoxy) through the esterification reaction. The functionalized MWNTs were systematically characterized using spectroscopic techniques. The epoxy composites containing a-MWNTs and HPEEK grafted multiwall carbon nanotubes (HPEEK-g-MWNTs) were formulated using mechanical stirring coupled with a bath sonicator to improve the dispersion property of the nanoparticles and were subsequently cured at 80 ̊C and post cured at 180 ̊C. With the addition of 0.5 wt% of HPEEK-g-MWNTs, an impressive 44% enhancement in the storage modulus, 22% increase in tensile strength and 38% increase in fracture toughness was observed with respect to neat epoxy. In addition to these mechanical properties, the epoxy composites displayed significant enhancement in the hardness without reducing thermal stability. These improved properties were attributed to the tailored interface between HPEEK-MWNTs and epoxy matrix.

Keywords: epoxy, MWNTs, HPEEK-g-MWNTs, tensile properties, nanoindentation, fracture toughness

Procedia PDF Downloads 300

Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

Abstract:

Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

Procedia PDF Downloads 374

Authors: R. Chanajaree, D. Luanwiset, K. Pongpratea

Abstract:

Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Keywords: dyes removal, binding free energies, quantum calculation, docking

Procedia PDF Downloads 145

Authors: Princess Stephanie P. Llanos, Rinlee Butch M. Cervera

Abstract:

Lithium iron phosphate (LiFePO4) is a potential cathode material for lithium-ion batteries due to its promising characteristics. In this study, carbon-coated nanograined LiFePO4 is synthesized via wet chemistry method at a low temperature of 400 °C and investigated its performance as a cathode in Lithium battery. The X-ray diffraction pattern of the synthesized samples can be indexed to an orthorhombic LiFePO4 structure. Agglomerated particles that range from 200 nm to 300 nm are observed from scanning electron microscopy images. Transmission electron microscopy images confirm the crystalline structure of LiFePO4 and coating of amorphous carbon layer. Elemental mapping using Energy dispersive spectroscopy analysis revealed the homogeneous dispersion of Fe, P, O, and C elements. On the other hand, the electrochemical performances of the synthesized cathodes were investigated using cyclic voltammetry, galvanostatic charge/discharge tests with different C-rates, and cycling performances. Galvanostatic charge and discharge measurements revealed that the sample sintered at 400 °C for 3 hours with carbon coating demonstrated the highest capacity among the samples which reaches up to 160 mAhg⁻¹ at 0.1C rate.

Keywords: cathode, charge-discharge, electrochemical, lithium batteries

Procedia PDF Downloads 325

Authors: Shamsulhaq Amin

Abstract:

Drought can arise from several hydrometeorological phenomena that result in insufficient precipitation, soil moisture, and surface and groundwater flow, leading to conditions that are considerably drier than the usual water content or availability. Drought is often assessed using indices that are associated with meteorological, agricultural, and hydrological phenomena. In order to effectively handle drought disasters, it is essential to accurately determine the kind, intensity, and extent of the drought using drought characterization. This information is critical for managing the drought before, during, and after the rehabilitation process. Over a hundred drought assessments have been created in literature to evaluate drought disasters, encompassing a range of factors and variables. Some models utilise solely hydrometeorological drivers, while others employ remote sensing technology, and some incorporate a combination of both. Comprehending the entire notion of drought and taking into account drought indices along with their calculation processes are crucial for researchers in this discipline. Examining several drought metrics in different studies requires additional time and concentration. Hence, it is crucial to conduct a thorough examination of approaches used in drought indices in order to identify the most straightforward approach to avoid any discrepancies in numerous scientific studies. In case of practical application in real-world, categorizing indices relative to their usage in meteorological, agricultural, and hydrological phenomena might help researchers maximize their efficiency. Users have the ability to explore different indexes at the same time, allowing them to compare the convenience of use and evaluate the benefits and drawbacks of each. Moreover, certain indices exhibit interdependence, which enhances comprehension of their connections and assists in making informed decisions about their suitability in various scenarios. This study provides a comprehensive assessment of various drought indices, analysing their types and computation methodologies in a detailed and systematic manner.

Keywords: drought classification, drought severity, drought indices, agricultur, hydrological

Procedia PDF Downloads 32

Authors: Abdelhadi Adam Salih Denei

Abstract:

Silver nanoparticles (AgNPs) have been used in cancer therapy, and the area of nanomedicine has made unheard-of strides in recent years. A thorough summary of the development and assessment of AgNPs for their possible use in the fight against cancer is the goal of this review. Targeted delivery methods have been designed to optimise therapeutic efficacy by using AgNPs' distinct physicochemical features, such as their size, shape, and surface chemistry. Firstly, the study provides an overview of the several synthesis routes—both chemical and green—that are used to create AgNPs. Natural extracts and biomolecules are used in green synthesis techniques, which are becoming more and more popular since they are biocompatible and environmentally benign. It is next described how synthesis factors affect the physicochemical properties of AgNPs, emphasising how crucial it is to modify these parameters for particular therapeutic uses. An extensive analysis is conducted on the anticancer potential of AgNPs, emphasising their capacity to trigger apoptosis, impede angiogenesis, and alter cellular signalling pathways. The analysis also investigates the potential benefits of combining AgNPs with currently used cancer treatment techniques, including radiation and chemotherapy. AgNPs' safety profile for use in clinical settings is clarified by a comprehensive evaluation of their cytotoxicity and biocompatibility.

Keywords: silver nanoparticles, cancer, nanocarrier system, targeted delivery

Procedia PDF Downloads 58

Authors: Lixin Zhao, Genmao Zhou

Abstract:

Traditional acid in-situ leaching (ISL) is not suitable for the sandstone uranium deposit with low permeability and high content of carbonate minerals, because of the blocking of calcium sulfate precipitates. Another factor influences the uranium acid in-situ leaching is that the pyrite in ore rocks will react with oxidation reagent and produce lots of sulfate ions which may speed up the precipitation process of calcium sulphate and consume lots of oxidation reagent. Due to the advantages such as less chemical reagent consumption and groundwater pollution, CO₂+O₂ in-situ leaching method has become one of the important research areas in uranium mining. China is the second country where CO₂+O₂ ISL has been adopted in industrial uranium production of the world. It is shown that the CO₂+O₂ ISL in China has been successfully developed. The reaction principle, technical process, well field design and drilling engineering, uranium-bearing solution processing, etc. have been fully studied. At current stage, several uranium mines use CO₂+O₂ ISL method to extract uranium from the ore-bearing aquifers. The industrial application and development potential of CO₂+O₂ ISL method in China are summarized. By using CO₂+O₂ neutral leaching technology, the problem of calcium carbonate and calcium sulfate precipitation have been solved during uranium mining. By reasonably regulating the amount of CO₂ and O₂, related ions and hydro-chemical conditions can be controlled within the limited extent for avoiding the occurrence of calcium sulfate and calcium carbonate precipitation. Based on this premise, the demand of CO₂+O₂ uranium leaching has been met to the maximum extent, which not only realizes the effective leaching of uranium, but also avoids the occurrence and precipitation of calcium carbonate and calcium sulfate, realizing the industrial development of the sandstone type uranium deposit.

Keywords: CO₂+O₂ ISL, industrial production, well field layout, uranium processing

Procedia PDF Downloads 164