Search results for: compound semiconductors

Authors: Tengfei He, Mengjie Zhang, Baosheng Jin

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In this study, the low-cost halloysite (Hal) was utilized for the first time to enhance the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis through experimental and theoretical methods, and compared with kaolinite (Kao). Experimental results demonstrated that Hal was superior to Kao in improving the solid-phase enrichment of HMs. Adding Hal reduced the proportion of HMs in the unstable fraction (F1+F2), consequently lowering the environmental risk of biochar and the extractable state of HMs. Through Grand canonical Monte Carlo and Density Functional Theory (DFT) simulations, the adsorption amounts and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces were analyzed. The adsorption amounts of HMs by Hal were significantly higher than Kao and decreased with increasing temperature, and the difference in adsorption performance caused by structural bending was negligible. The DFT results indicated that Cd/Pb monomers were stabilized by establishing covalent bonds with OH or reactive O atoms on the Al-(0 0 1) surface, whereas the covalent bonds with ionic bonding properties formed between Cl atoms and unsaturated Al atoms played a crucial role in stabilizing HM chlorides. This study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications.

Keywords: heavy metals, halloysite, density functional theory, grand canonical Monte Carlo

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Authors: S. Said, Asmaa A. Abdulrahman

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MoOₓ/Al₂O₃ based catalyst has long been widely used as an active catalyst in oxidative desulfurization reaction due to its high stability under severe reaction conditions and high resistance to sulfur poisoning. In this context, 4 & 9wt.% MoO₃ grafted on mesoporous γ-Al₂O₃ has been synthesized using the modified atomic layer deposition (ALD) method. Another MoO₃/Al₂O₃ sample was prepared by the conventional wetness impregnation (IM) method, for comparison. The effect of the preparation methods on the metal-support interaction was evaluated using different characterization techniques, including X-ray diffraction, X-ray photoelectron spectroscopy (XPS), N₂-physisorption, transmission electron microscopy (TEM), H₂- temperature-programmed reduction and FT-IR. Oxidative desulfurization (ODS) reaction of the model fuel oil was used as a probe reaction to examine the catalytic efficiency of the prepared catalysts. ALD method led to samples with much better physicochemical properties than those of the prepared one via the impregnation method. However, the 9 wt.%MoO₃/Al₂O₃ (ALD) catalyst in the ODS reaction of model fuel oil shows enhanced catalytic performance with ~90%, which has been attributed to the more Mo⁶⁺ surface concentrations relative to Al³⁺ with large pore diameter and surface area. The kinetic study shows that the ODS of DBT follows a pseudo first-order rate reaction.

Keywords: mesoporous Al₂O₃, xMoO₃/Al₂O₃, atomic layer deposition, wetness impregnation, ODS, DBT

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Authors: F. Taouche-Kheloui, O. Fedaoui-Akmoussi, K. Ait tahar, Li. Alex

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Currently, the reduction of energy consumption, through the use of abundant and recyclable natural materials, for better thermal insulation represents an important area of research. To this end, the use of bio-sourced materials has been identified as one of the green sectors with a very high economic development potential for the future. Because of its role in reducing the consumption of fossil-based raw materials, it contributes significantly to the storage of atmospheric carbon, limits greenhouse gas emissions and creates new economic opportunities. This study constitutes a contribution to the elaboration and the experimental characterization of the thermal behavior of a sawdust-reduced mortar matrix. We have taken into account the influence of the size of the grain fibers of sawdust, hence the use of three different ranges and also different percentage in the different confections. The intended practical application consists of producing a light weight compound at a lower cost to ensure a better thermal and acoustic behavior compared to that existing in the field, in addition to the desired resistances. Improving energy performance, while reducing greenhouse gas emissions from the building sector, is amongst the objectives to be achieved. The results are very encouraging and highlight the value of the proposed design of organic-source mortar panels which have specific mechanical properties acceptable for their use, low densities, lower cost of manufacture and labor, and above all a positive impact on the environment.

Keywords: mortar, sawdust waste, thermal, experimental, analysis

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Authors: K. Abdul Halim, E. L. Yong

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Palm oil industry is a major revenue earner in Malaysia, despite the growth of the industry is synonymous with a massive production of agro-industrial wastewater. Through the oil extraction processes, palm oil mill effluent (POME) contributes to the largest liquid wastes generated. Due to the high amount of organic compound, POME can cause inland water pollution if discharged untreated into the water course as well as affect the aquatic ecosystem. For more than 20 years, Malaysia adopted the conventional biological treatment known as lagoon system that apply biological treatment. Besides having difficulties in complying with the standard, a large build up area is needed and retention time is higher. Although anaerobic digester is more favorable, this process comes along with enormous volumes of sludge and methane gas, demanding attention from the mill operators. In order to reduce the sludge production, denitrifiers are to be removed first. Sulfate reducing bacteria has shown the capability to inhibit the growth of methanogens. This is expected to substantially reduce both the sludge and methane production in anaerobic digesters. In this paper, the effectiveness of sulfate reducing bacteria in minimizing sludge and methane will be examined.

Keywords: methane reduction, palm oil mill effluent, sludge minimization, sulfate reducing bacteria, sulfate reduction

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Authors: Nidhi Sharotri, Dhiraj Sud

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Water pollution by pesticides constitutes a serious ecological problem due to their potential toxicity and bioaccumulation. The widespread use of pesticides in industry and agriculture along with their resistance to natural decomposition, biodegradation, chemical and photochemical degradation under typical environmental conditions has resulted in the emergence of these chemicals and their transformed products in natural water. Among AOP’s, heterogeneous photocatalysis using TiO2 as photocatalyst appears as the most emerging destructive technology for mineralization of the pollutant in aquatic streams. Among the various semiconductors (TiO2, ZnO, CdS, FeTiO3, MnTiO3, SrTiO2 and SnO2), TiO2 has proven to be the most efficient photocatalyst for environmental applications due to its biological and chemical inertness, high photo reactivity, non-toxicity, and photo stability. Semiconductor photocatalysts are characterized by an electronic band structure in which valence band and conduction band are separated by a band gap, i.e. a region of forbidden energy. Semiconductor based photocatalysts produces e-/h+ pairs which have been employed for degradation of organic pollutants. The present paper focuses on modification of TiO2 photocatalyst in order to shift its absorption edge towards longer wavelength to make it active under natural light. Semiconductor TiO2 photocatalysts was prepared by doping with anion (N), cation (Mn) and double doped (Mn, N) using greener approach. Titanium isopropoxide is used as titania precursor and ethanedithiol, hydroxyl amine hydrochloride, manganous chloride as sulphur, nitrogen and manganese precursors respectively. Synthesized doped TiO2 nanomaterials are characterized for surface morphology (SEM, TEM), crystallinity (XRD) and optical properties (absorption spectra and band gap). EPR data confirms the substitutional incorporation of Mn2+ in TiO2 lattice. The doping influences the phase transformation of rutile and anatase phase crystal and thereby the absorption spectrum changes were observed. The effect of variation of reaction parameters such as solvent, reaction time and calcination temperature on the yield, surface morphology and optical properties was also investigated. The TEM studies show the particle size of nanomaterials varies from 10-50 nm. The calculated band gap of nanomaterials varies from 2.30-2.60 eV. The photocatalytic degradation of organic pollutant organophosphate pesticide (Quinalphos) has been investigated by studying the changes in UV absorption spectrum and the promising results were obtained under visible light. The complete mineralization of quinalphos has occurred as no intermediates were recorded after 8 hrs of degradation confirmed from the HPLC studies.

Keywords: quinalphos, doped-TiO2, mineralization, EPR

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Authors: A. M. Iordache, S. M. Iordache, V. Barna, M. Elisa, I. C. Vasiliu, C. R. Stefan, I. Chilibon, I. Stamatin, S. Caramizoiu, C. E. A. Grigorescu

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The general objective of the presentation is the development of an e-tongue like sensor based on modified screen printed electrode (SPE) structures with a receptor part made of porphyrins/metalloporphyrins chemically bound to graphene (the sensitive assembly) to act as antennas and “capture” the histamine molecules. Using a single, ultra-sensitive electrochemical sensor, we measured the concentration of histamine, a compound which is strongly connected to the level of freshness in foods (the caution level of histamine is 50 ppm, whereas the maximum accepted levels range from 200 ppm to 500 ppm). Our approach for the chemical immobilization of the porphyrins onto the surface of the graphenes was via substitution reaction: a solution of graphene in SOCl2 was heated to 800C for 6 hours. Upon cooling, the metallo-porphyrins were added and ultrasonicated for 4 hours. The solution was then allowed to cool to room temperature and then centrifuged in order to separate the deposit. The sensitive assembly was drop casted onto the carbon SPE and cyclic voltammetry was performed in the presence of histamine. The reaction is quasi-reversible and the sensor showed an oxidation potential for histamine at 600 mV. The results indicate a linear dependence of concentration of histamine as function of intensity. The results are reproducible; however the chemical stability of the sensitive assembly is low.

Keywords: histamine, cyclic voltammetry, metallo-porphyrin, food freshness

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Authors: I. Nitoi, P. Oancea, M. Raileanu, M. Crisan, L. Constantin, I. Cristea

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Hazardous organic compounds like nitroaromatics are frequently found in chemical and petroleum industries discharged effluents. Due to their bio-refractory character and high chemical stability cannot be efficiently removed by classical biological or physical-chemical treatment processes. In the past decades, semiconductor photocatalysis has been frequently applied for the advanced degradation of toxic pollutants. Among various semiconductors titania was a widely studied photocatalyst, due to its chemical inertness, low cost, photostability and nontoxicity. In order to improve optical absorption and photocatalytic activity of TiO2 many attempts have been made, one feasible approach consists of doping oxide semiconductor with metal. The degradation of dinitrobenzene (DNB) and dinitrotoluene (DNT) from aqueous solution under UVA-VIS irradiation using heavy metal (0.5% Fe, 1%Co, 1%Ni ) doped titania was investigated. The photodegradation experiments were carried out using a Heraeus laboratory scale UV-VIS reactor equipped with a medium-pressure mercury lamp which emits in the range: 320-500 nm. Solutions with (0.34-3.14) x 10-4 M pollutant content were photo-oxidized in the following working conditions: pH = 5-9; photocatalyst dose = 200 mg/L; irradiation time = 30 – 240 minutes. Prior to irradiation, the photocatalyst powder was added to the samples, and solutions were bubbled with air (50 L/hour), in the dark, for 30 min. Dopant type, pH, structure and initial pollutant concentration influence on the degradation efficiency were evaluated in order to set up the optimal working conditions which assure substrate advanced degradation. The kinetics of nitroaromatics degradation and organic nitrogen mineralization was assessed and pseudo-first order rate constants were calculated. Fe doped photocatalyst with lowest metal content (0.5 wt.%) showed a considerable better behaviour in respect to pollutant degradation than Co and Ni (1wt.%) doped titania catalysts. For the same working conditions, degradation efficiency was higher for DNT than DNB in accordance with their calculated adsobance constants (Kad), taking into account that degradation process occurs on catalyst surface following a Langmuir-Hinshalwood model. The presence of methyl group in the structure of DNT allows its degradation by oxidative and reductive pathways, while DNB is converted only by reductive route, which also explain the highest DNT degradation efficiency. For highest pollutant concentration tested (3 x 10-4 M), optimum working conditions (0.5 wt.% Fe doped –TiO2 loading of 200 mg/L, pH=7 and 240 min. irradiation time) assures advanced nitroaromatics degradation (ηDNB=89%, ηDNT=94%) and organic nitrogen mineralization (ηDNB=44%, ηDNT=47%).

Keywords: hazardous organic compounds, irradiation, nitroaromatics, photocatalysis

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Authors: Laura Frydel

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Chloroxylenol is a common ingredient in disinfectants. Due to the use of this compound in large amounts, it is more and more often detected in rivers, sewage, and also in human body fluids. In recent years, there have been concerns about the potentially harmful effects of chloroxylenol on human health and the environment. This paper presents the synthesis, a brief characterization and the use of a halloysite-carbon adsorbent for the removal of chloroxylenol from water. The template in the halloysite-carbon adsorbent was acid treated bleached halloysite, and the carbon precursor was cellulose dissolved in zinc (II) chloride, which was dissolved in 37% hydrochloric acid. The FTIR spectra before and after the adsorption process allowed to determine the presence of functional groups, bonds in the halloysite-carbon composite, and the binding mechanism of the adsorbent and adsorbate. The morphology of the bleached halloysite sample and the sample of the halloysite-carbon adsorbent were characterized by scanning electron microscopy (SEM) with surface analysis by X-ray dispersion spectrometry (EDS). The specific surface area, total pore volume and mesopore and micropore volume were determined using the ASAP 2020 volumetric adsorption analyzer. Total carbon and total organic carbon were determined for the halloysite-carbon adsorbent. The halloysite-carbon adsorbent was used to remove chloroxylenol from water. The degree of removal of chloroxylenol from water using the halloysite-carbon adsorbent was about 90%. Adsorption studies show that the halloysite-carbon composite can be used as an effective adsorbent for removing chloroxylenol from water.

Keywords: adsorption, cellulose, chloroxylenol, halloysite

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Authors: H. Yousefnia, S. Zolghadri, A. Golabi Dezfuli

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Tris (1,10-phenanthroline) lanthanum(III)] trithiocyanate is a new compound that has shown to stop DNA synthesis in CCRF-CEM and Ehrlich ascites cells leading to a cell cycle arrest in G0/G1. One other important property of the phenanthroline nucleus is its ability to act as a triplet-state photosensitizer especially in complexes with lanthanides. In Nowadays, the radiation dose assessment resource (RADAR) method is known as the most common method for absorbed dose calculation. 177Lu was produced by irradiation of a natural Lu2O3 target at a thermal neutron flux of approximately 4 × 1013 n/cm2•s. 177Lu-PL3 was prepared in the optimized condition. The radiochemical yield was checked by ITLC method. The biodistribution of the complex was investigated by intravenously injection to wild-type rats via their tail veins. In this study, the absorbed dose of 177Lu-PL3 to human organs was estimated by RADAR method. 177Lu was prepared with a specific activity of 2.6-3 GBq.mg-1 and radionuclide purity of 99.98 %. The 177Lu-PL3 complex can prepare with high radiochemical yield (> 99 %) at optimized conditions. The results show that liver and spleen have received the highest absorbed dose of 1.051 and 0.441 mSv/MBq, respectivley. The absorbed dose values for these two dose-limiting tissues suggest more biological studies special in tumor-bearing animals.

Keywords: internal dosimetry, Lutetium-177, radar, animals

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Authors: Omar M. Al Aufi, Abdulwahab Noorwali, Ahmed Al Abd, Safia Alattas, Fathya Zahran, Fahd Almutairi

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Cisplatin (CDDP) is a potent anticancer agent used for several tumor types. Thymoquinone (TQ) is a naturally occurring compound drawing great attention as an anticancer and chemomodulator for chemotherapies. Herein, we studied the potential cytotoxicity of thymoquinone, CDDP and their combination against human oral squamous cell carcinoma cells in contrast to normal oral epithelial cells. CDDP similarly killed both head and neck squamous cell carcinoma cells (UMSCC-14C) and normal oral epithelial cells (OEC). TQ alone exerted considerable cytotoxicity against UMSCC-14C cells, while it induced a weaker killing effect against normal oral epithelial cells (OEC). The equitoxic combination of TQ and CDDP showed additive to synergistic interaction against both UMSCC-14C and OEC cells. TQ alone increased apoptotic cell fraction in UMSCC-14C cells as early as after 6 hours. In addition, prolonged exposure of UMSCC-14C to TQ alone resulted in 96.7±1.6% total apoptosis, which was increased after combination with CDDP to 99.3±1.2% in UMSCC-14C cells. On the other hand, TQ induced a marginal increase in the apoptosis in OEC and even decreased the apoptosis induced by CDDP alone. Finally, apoptosis induction results were confirmed by the change in the expression levels of p53, Bcl-2 and Caspase-9 proteins in both UMSCC-14c and OEC cells.

Keywords: thymoquinone, cisplatin, apoptosis, oral squamous cell carcinoma, P53, Caspase-9, Bcl-2

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Authors: Yao-Te Yen, Chao-Hsin Cheng, Meng-Shun Huang, Shan-Zong Cyue

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'Poppy-seed defense' has been a serious problem all over the world, that is because the opiates metabolites in urine are difficult to distinguish where they come from precisely. In this research, a powerful analytic method has been developed to trace the opiates metabolites in urine by Gas-Chromatography Isotope Ratio Mass Spectrometry (GC-IRMS). In order to eliminate the interference of synthesis to heroin or metabolism through human body, opiates metabolites in urine and sized heroin were hydrolyzed to morphine. Morphine is the key compound for tracing between opiates metabolites and seized heroin in this research. By matching δ13C and δ15N values through morphine, it is successful to distinguish the opiates metabolites coming from heroin or medicine. We tested seven heroin abuser’s metabolites and seized heroin in crime sites, the result showed that opiates metabolites coming from seized heroin, the variation of δ13C and δ15N for morphine are within 0.2 and 2.5‰, respectively. The variation of δ13C and δ15N for morphine are reasonable with the result of matrix match experiments. Above all, the uncertainty of 'Poppy-seed defense' can be solved easily by this analytic method, it provides the direct evidence for judge to make accurate conviction without hesitation.

Keywords: poppy-seed defense, heroin, opiates metabolites, isotope ratio mass spectrometry

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Authors: Shuofeng Yuan, Bojian Zheng

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Assembly of the heterotrimeric polymerase complex of influenza virus from the individual subunits PB1, PA, and PB2 is a prerequisite for viral replication, in which the interaction between the N-terminal of PB1 (PB1N) and the C terminal of PA (PAC) may be a desired target for antiviral development. In this study, we first compared the feasibility of high throughput screening by enzyme-linked immunosorbent assay (ELISA) and fluorescence polarization (FP) assay. Among the two, ELISA was demonstrated to own broader dynamic range so that it was used for screening inhibitors, which blocked PA and PB1 interaction. Several binding inhibitors of PAC-PB1N were identified and subsequently tested for the antiviral efficacy. Apparently, 3-(2-chlorophenyl)-6-ethyl-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-ol, designated ANA-1, was found to be a strong inhibitor of PAC-PB1N interaction and act as a potent antiviral agent against the infections of multiple subtypes of influenza A virus, including H1N1, H3N2, H5N1, H7N7, H7N9 and H9N2 subtypes, in cell cultures. Intranasal administration of ANA-1 protected mice from lethal challenge and reduced lung viral loads in H1N1 virus infected BALB/c mice. Docking analyses predicted that ANA-1 bound to an allosteric site of PAC, which would cause conformational changes thereby disrupting the PAC-PB1N interaction. Overall, our study has identified a novel compound with potential to be developed as an anti-influenza drug.

Keywords: influenza, antiviral, viral polymerase, compounds

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Authors: Meriem Harmel, Houari Khachai

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The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

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Authors: Chenyu Huang, Minrong Cui, Hua Fang, Luqing Zhang, Yunlong Yu

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The emergence and spread of antibiotic resistance genes (ARGs) have become a pressing issue in global agricultural production. However, understanding how these ARGs spread across different spatial scales, especially when exposed to both pesticides and antibiotics, has remained a challenge. Here, metagenomic assembly and binning methodologies were used to determine the mechanism of ARG propagation within soil-lettuce systems exposed to both fungicides and antibiotics. The results of our study showed that the presence of fungicide and antibiotic stresses had a significant impact on certain bacterial communities. Notably, we observed that ARGs were primarily transferred from the soil to the plant through plasmids. The selective pressure exerted by fungicides and antibiotics contributed to an increase in unique ARGs present on lettuce leaves. Moreover, ARGs located on chromosomes and plasmids followed different transmission patterns. The presence of diverse selective pressures, a result of compound treatments involving antibiotics and fungicides, amplifies this phenomenon. Consequently, there is a higher probability of bacteria developing multi-antibiotic resistance under the combined pressure of fungicides and antibiotics. In summary, our findings highlight that combined fungicide and antibiotic treatments are more likely to drive the acquisition of ARGs within the soil-plant system and may increase the risk of human ingestion.

Keywords: soil-lettuce system, fungicide, antibiotic, ARG, transmission

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Authors: Lynda Golea, Rachid Chebaki

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Schiff bases contain heterocyclic structural units with N and O donor atoms which plays an important role in coordination chemistry. Azomethine groups are a broad class of widely used compounds with applications in many fields, including analytical, inorganic chemistry and biological. Schiff's base is of promising research interest due to the widespread antibacterial resistance in medical science. In addition, the research is essential to generate Schiff base metal complexes with various applications. Schiff complexes have been used as drugs and have antibacterial, antifungal, antiviral, and anti-inflammatory properties. The various donor atoms they contain offer a special ability for metal binding. In this research on the physicochemical properties of azomethine groups, we synthesized and studied the Schiff base compounds by a condensation reaction of tryptamines and acetophenone in ethanol. The structure of the prepared compound was interpreted using 1H NMR, 13C NMR, UV-vis and FT-IR. A computational analysis at the level of DFT with functional B3LYP in conjunction with the base 6-311+G (d, p) was conducted to study its electronic and molecular structure. The biological study was performed on three bacterial strains usually causing infection, including Gram-positive and Gram-negative, for antibacterial activity. Results showed moderate biological activity and proportional activity with increasing concentration.

Keywords: azomethine, HOMO, LUMO, RMN, molecular docking

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Authors: Khiaira S. Hassan, Abbas S. Alwan, Muna K. Abbass

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This research aims to study the effect of the liquid nitriding and shot peening on the hardness, surface roughness, residual stress, microstructure and corrosion behavior of austenite stainless steel 316 L. Chemical surface heat treatment by liquid nitriding process was carried out at 500 °C for 1 h and followed by shot peening with using ball steel diameter of 1.25 mm in different exposure time of 10 and 20 min. Electrochemical corrosion test was applied in sea water (3.5% NaCl solution) by using potentostat instrument. The results showed that the nitride layer consists of a compound layer (white layer) and diffusion zone immediately below the alloy layer. It has been found that the mechanical treatment (shot peening) has led to the formation of compressive residual stresses in layer surface that increased the hardness of stainless steel surface. All surface treatment (nitriding and shot peening) processes have led to the formation of carbide of CrN in hard surface layer. It was shown that both processes caused an increase in surface hardness and roughness which increases with shot peening time. Also, the corrosion results showed that the liquid nitriding and shot peening processes increase the corrosion rate to values more than that of not treated stainless steel.

Keywords: stainless steel 316L, shot peening, nitriding, corrosion, hardness

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Authors: Ismael Zamora, Elisabeth Ortega, Tatiana Radchenko, Guillem Plasencia

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The structure elucidation based on Mass Spectra (MS) data of unknown substances is an unresolved problem that affects many different fields of application. The recent overview of software available for structure elucidation of small molecules has shown the demand for efficient computational tool that will be able to perform structure elucidation of unknown small molecules and peptides. We developed an algorithm for De-Novo fragment analysis based on MS data that proposes a set of scored and ranked structures that are compatible with the MS and MSMS spectra. Several different algorithms were developed depending on the initial set of fragments and the structure building processes. Also, in all cases, several scores for the final molecule ranking were computed. They were validated with small and middle databases (DB) with the eleven test set compounds. Similar results were obtained from any of the databases that contained the fragments of the expected compound. We presented an algorithm. Or De-Novo fragment analysis based on only mass spectrometry (MS) data only that proposed a set of scored/ranked structures that was validated on different types of databases and showed good results as proof of concept. Moreover, the solutions proposed by Mass Spectrometry were submitted to the prediction of NMR spectra in order to elucidate which of the proposed structures was compatible with the NMR spectra collected.

Keywords: De Novo, structure elucidation, mass spectrometry, NMR

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Authors: Jay Ananth

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The drug discovery process currently requires numerous years of clinical testing as well as money just for a single drug to earn FDA approval. For drugs that even make it this far in the process, there is a very slim chance of receiving FDA approval, resulting in detrimental hurdles to drug accessibility. To minimize these inefficiencies, numerous studies have implemented computational methods, although few computational investigations have focused on a crucial feature of drugs: lipophilicity. Lipophilicity is a physical attribute of a compound that measures its solubility in lipids and is a determinant of drug efficacy. This project leverages Artificial Intelligence to predict the impact of a drug’s lipophilicity on its performance by accounting for factors such as binding affinity and toxicity. The model predicted lipophilicity and binding affinity in the validation set with very high R² scores of 0.921 and 0.788, respectively, while also being applicable to a variety of target receptors. The results expressed a strong positive correlation between lipophilicity and both binding affinity and toxicity. The model helps in both drug development and discovery, providing every pharmaceutical company with recommended lipophilicity levels for drug candidates as well as a rapid assessment of early-stage drugs prior to any testing, eliminating significant amounts of time and resources currently restricting drug accessibility.

Keywords: drug discovery, lipophilicity, ligand-receptor interactions, machine learning, drug development

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Authors: Mustafa Saeed Omar

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The formula which contains the maximum increase of mean bond length, melting entropy and critical particle radius is used to calculate lattice volume in nanoscale size crystals of Ga₂Se₃. This compound belongs to the binary group of III₂VI₃. The critical radius is calculated from the values of the first surface atomic layer height which is equal to 0.336nm. The size-dependent mean bond length is calculated by using an equation-free from fitting parameters. The size-dependent lattice parameter then is accordingly used to calculate the size-dependent lattice volume. The lattice size in the nanoscale region increases to about 77.6 A³, which is up to four times of its bulk state value 19.97 A³. From the values of the nanosize scale dependence of lattice volume, the nanoscale size dependence of melting temperatures is calculated. The melting temperature decreases with the nanoparticles size reduction, it becomes zero when the radius reaches to its critical value. Bulk melting temperature for Ga₂Se₃, for example, has values of 1293 K. From the size-dependent melting temperature and mean bond length, the size-dependent lattice thermal expansion is calculated. Lattice thermal expansion decreases with the decrease of nanoparticles size and reaches to its minimum value as the radius drops down to about 5nm.

Keywords: Ga₂Se₃, lattice volume, lattice thermal expansion, melting point, nanoparticles

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Authors: Qiong Hu

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From old English to modern English, the gender category has changed from grammatical gender system to natural gender system. The word classes that reflected gender has changed from pronouns, adjectives, and numerals in old English to only pronouns in modern English. In present-day English, the third person singular pronouns are the only paradigm that keeps an intact gender. 'He' and 'they' used as epicene pronouns are one of the two commonest phenomena of gender disagreement (the other being those against the natural gender). Considering the convenience of corpus concordance, epicene pronoun usage is selected in this study in which the anaphors are restricted to possessives (eg. his, their), and the antecedents are restricted to compound indefinite pronouns (eg. someone, somebody). Factors like writing form (eg. someone vs. some one), the semantics of the prefixes (eg. some- vs. any-), and suffixes (eg. -one vs. -body), as well as frequency, are taken into consideration. Statistics indicate that 'their' is increasingly used as the epicene pronoun compared with the decline of 'his' (when both writing forms are considered). This is influenced by social factors such as feminist movement, as well as the semantics and frequency of antecedents. Their (plural) used in anaphoric reference to various indefinite pronouns (singular in form) can also be treated as number variation in third person pronouns, and the trend that 'their' in place of his can also be treated as a change in number category. Among different candidates for the gender-neutral function, 'their' is proven to be the most promising one based on the diachronic data. This does not reject any new competitors in the future which still remains to be seen.

Keywords: language variation and change, epicene pronouns, gender, number

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Authors: R. Khrifou, M. Galai, R. Touir, M. Ebn Touhami, Y. Ramli

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A 2-(5-methyl-2-Nitro-1H-imidazol-1-yl)ethyl benzoate (IMDZ-B) was synthesized and characterized using elemental analyses, NMR, and Fourier transform infrared (FTIR) techniques. Its effect on brass corrosion in 1.0 M H₃PO₄ solution was investigated by using electrochemical measurements coupled with X-ray diffraction analysis (XRD), Scanning electron microscopy (SEM) and Energy-dispersive X-ray spectroscopy (EDX). The polarization measurements showed that the IMDZ-B acts as a mixed-type inhibitor. Indeed, it is found that the IMDZ-B compound is a very good inhibitor, and its inhibition efficiency increases with concentration to reach a maximum of 99.5 % at 10-³ M. In addition, the obtained electrochemical parameters from impedance indicated that the IMDZ-B molecules act by adsorption on metallic surfaces. This adsorption was found to obey Langmuir’s adsorption isotherm. However, the temperature effect on the performance of IMDZ-B was also studied. It is found that the IMDZ-B takes its performance at high temperatures. In addition, the obtained kinetic and thermodynamic parameters showed that the IMDZ-B molecules act via two adsorption modes, physisorption and chemisorptions, and its process is endothermic and spontaneous. Finally, the XRD and SEM/EDX analyses confirmed the electrochemical obtained results.

Keywords: low concentration, anti-corrosion brass, IMDZ-B product, phosphoric acid solution, electrochemical, SEM\EDAX analysis

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Authors: Saifullah Karimullah

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Additive manufacturing techniques are becoming more common with the latest technological advancements. It is composed to bring a revolution in the way products are designed, planned, manufactured, and distributed to end users. Fused deposition modeling (FDM) based 3D printing is one of those promising aspects that have revolutionized the prototyping processes. The purpose of this design and study project is to design a customized laboratory-scale FDM-based 3D printer from locally available sources. The primary goal is to design and fabricate the FDM-based 3D printer. After the fabrication, a tensile test specimen would be designed in Solid Works or [Creo computer-aided design (CAD)] software. A .stl file is generated of the tensile test specimen through slicing software and the G-codes are inserted via a computer for the test specimen to be printed. Different parameters were under studies like printing speed, layer thickness and infill density of the printed object. Some parameters were kept constant such as temperature, extrusion rate, raster orientation etc. Different tensile test specimens were printed for a different sets of parameters of the FDM-based 3d printer. The tensile test specimen were subjected to tensile tests using a universal testing machine (UTM). Design Expert software has been used for analyses, So Different results were obtained from the different tensile test specimens. The best, average and worst specimen were also observed under a compound microscope to investigate the layer bonding in between.

Keywords: additive manufacturing techniques, 3D printing, CAD software, UTM machine

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Authors: Girish Sambhaji Gund

Abstract:

The controlled nanostructure growth and its strong coupling with the current collector are key factors to achieve good electrochemical performance of faradaic-dominant electroactive materials. We employed binder-less and additive-free hydrothermal and physical vapor doping methods for the synthesis of nickel (Ni) and cobalt (Co) based compounds nanostructures (NiO, NiCo2O4, NiCo2S4) deposited on different conductive substrates such as carbon nanotube (CNT) on stainless steel, and reduced graphene oxide (rGO) and N-doped rGO on nickel foam (NF). The size and density of Ni- and Co-based compound nanostructures are controlled through the strong coupling with carbon allotropes on stainless steel and NF substrates. This controlled nanostructure of Ni- and Co-based compounds with carbon allotropes leads to stable faradaic electrochemical reactions at the material/current collector interface and within the electrode, which is consequence of strong coupling of nanostructure with functionalized carbon surface as a buffer layer. Thus, it is believed that the results provide the synergistic approaches to stabilize electrode materials physically and chemically, and hence overall electrochemical activity of faradaic dominating battery-type electrode materials through buffer layer engineering.

Keywords: metal compounds, carbon allotropes, doping, electrochemicstry, hybrid supercapacitor

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Authors: Soraya Abtouche, Zeyneb Ghoualem, Syrine Daoudi, Lina Ouldmohamed, Xavier Assfeld

Abstract:

This work reports density functional theory calculations of the optimized geometries, molecular reactivity, energy gap,and thermodynamic properties of the free base (H2P) and their Zn (II) metallated (ZnP), bearing one, two, or three carboxylic acid groups using the hybrid functional B3LYP, Cam-B3lYP, wb97xd with 6-31G(d,p) basis sets. When donating groups are attached to the molecular dye, the bond lengths are slightly decreased, which is important for the easy transfer of an electron from donating to the accepting group. For all dyes, the highest occupied molecular orbital/lowest occupied molecular orbital analysis results in positive outcomes upon electron injection to the semiconductor and subsequent dye regeneration by the electrolyte. The ionization potential increases with increasing conjugation; therefore, the compound dye attached to one carboxylic acid group has the highest ionization potential. The results show higher efficiencies of those sensitized with ZnP. These results have been explained, taking into account the electronic character of the metal ion, which acts as a mediator in the injection step, and, on the other hand, considering the number of anchoring groups to which it binds to the surface of TiO2.

Keywords: DSSC, porphyrin, TD-DFT, electronic properties, donor-acceptor groups

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Authors: Saad Mohamed Elsaid Abdelrahman

Abstract:

The adsorption method is one of the best modern techniques used in removing pollutants, especially organic hydrocarbon compounds, from polluted water. Through this research, bentonite clay can be used to remove organic hydrocarbon compounds, such as heptane and octane, resulting from oil spills in seawater. Bentonite clay can be obtained from the Kholayaz area, located north of Jeddah, at a distance of 80 km. Chemical analysis shows that bentonite clay consists of a mixture of silica, alumina and oxides of some elements. Bentonite clay can be activated in order to raise its adsorption efficiency and to make it suitable for removing pollutants using an ionic organic solvent. It is necessary to study some of the factors that could be in the efficiency of bentonite clay in removing oily organic compounds, such as the time of contact of the clay with heptane and octane solutions, pH and temperature, in order to reach the highest adsorption capacity of bentonite clay. The temperature can be a few degrees Celsius higher. The adsorption capacity of the clay decreases when the temperature is raised more than 4°C to reach its lowest value at the temperature of 50°C. The results show that the friction time of 30 minutes and the pH of 6.8 is the best conditions to obtain the highest adsorption capacity of the clay, 467 mg in the case of heptane and 385 mg in the case of octane compound. Experiments conducted on bentonite clay were encouraging to select it to remove heavy molecular weight pollutants such as petroleum compounds under study.

Keywords: adsorbent, bentonite clay, oil spills, removal

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Authors: Pawit Tangviroon, Apichit Svang-Ariyaskul

Abstract:

Rubber seed oil is an attractive alternative feedstock for biodiesel production because it is not related to food-chain plant. Rubber seed oil contains large amount of free fatty acids, which causes problem in biodiesel production. Free fatty acids can react with alkaline catalyst in biodiesel production. Acid esterification is used as pre-treatment to convert unwanted compound to desirable biodiesel. Phase separation of oil and methanol occurs at low ratio of methanol to oil and causes low reaction rate and conversion. Acid esterification requires large excess of methanol in order to increase the miscibility of methanol in oil and accordingly, it is a more expensive separation process. In this work, the kinetics of esterification of rubber seed oil with methanol is developed from available experimental results. Reactive distillation process was designed by using Aspen Plus program. The effects of operating parameters such as feed ratio, molar reflux ratio, feed temperature, and feed stage are investigated in order to find the optimum conditions. Results show that the reactive distillation process is proved to be better than conventional process. It consumes less feed methanol and less energy while yielding higher product purity than the conventional process. This work can be used as a guideline for further development to industrial scale of biodiesel production using reactive distillation.

Keywords: biodiesel, reactive distillation, rubber seed oil, transesterification

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Authors: Farnaz Sadeghi, Moslem Tavakol

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In this study, an attempt has been made to prepare a physically cross-linked gel by cooling of tannic acid (TA)-polyvinyl alcohol (PVA) solution that subsequently convert to antibacterial chemically cross-linked hydrogel by using electron beam irradiation. PVA is known for its biocompatibility and hydrophilicity, and TA is known for being a natural compound which can serve as a cross-linking agent and a therapeutic agent. Swelling behavior, gel content, pore size, and mechanical properties of hydrogels which prepared at 14, 28, and 56 (kGy) with different ratios of polymers were investigated. PVA-TA hydrogel showed sustained release of tannic acid as approximately 20% and 50% of loaded TA released from the hydrogel after 4 and 72 h release time. We found that gel content decreased and the moisture retention capability increased by an increase in TA composition. In addition, PVA-TA hydrogels showed a good antibacterial activity against S.aureus. MTT analysis indicated that close to 83% of fibroblast cells remained viable after 48 h exposure to hydrogel extract. Moreover, the cooling of 10% PVA solution containing 0.5 and 0.75% w/v tannic acid to room and refrigerator, respectively, led to formation of physical gel that did not present any flow index after inversion of hydrogel cast. According to the results, the hydrogel prepared by electron beam irradiation of blended PVA-TA solution could be further investigated as a promising candidate for wound healing.

Keywords: poly vinyl alcohol, tannic acid, electron beam irradiation, hydrogel wound dressing

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Authors: Abdel Rahman Altakhaineh

Abstract:

This paper has analysed the conceptual relations between the elements of NN compounds in Arabic and compared them to those found in English based on the framework of Conceptual Semantics and a modified version of Parallel Architecture referred to as Relational Morphology. The analysis revealed that the repertoire of possible semantic relations between the two nouns in Arabic NN compounds reproduces that in English NN compounds and that, therefore, the main difference is in headedness (right-headed in English, left-headed in Arabic). Adopting RM allows productive and idiosyncratic elements to interweave with each other naturally. Semantically transparent compounds can be stored in memory or produced and understood online, while compounds with different degrees of semantic idiosyncrasy are stored in memory. Furthermore, the predictable parts of idiosyncratic compounds are captured by general schemas. In compounds, such schemas pick out the range of possible semantic relations between the two nouns. Finally, conducting a cross-linguistic study of the systematic patterns of possible conceptual relationships between compound elements is an area worthy of further exploration. In addition, comparing and contrasting compounding in Arabic and Hebrew, especially as they are both Semitic languages, is another area that needs to be investigated thoroughly. It will help morphologists understand the extent to which Jackendoff’s repertoire of semantic relations in compounds is universal. That is, if a language as distant from English as Arabic displays a similar range of cases, this is evidence for a (relatively) universal set of relations from which individual languages may pick and choose.

Keywords: conceptual semantics, morphology, compounds, arabic, english

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Authors: R. O. Anyasi, H. I. Atagana

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In this study, phytoextraction ability of a weed on Aroclor 1254 was studied under greenhouse conditions. Chromolaena odorata plants were transplanted into soil containing 100, 200, and 500 ppm of Aroclor in 1L pots. The experiments were watered daily at 70 % moisture field capacity. Parameters such as fully expanded leaves per plant, shoot length, leaf chlorophyll content as well as root length at harvest were measured. PCB was not phytotoxic to C. odorata growth but plants in the 500 ppm treatment only showed diminished growth at the sixth week. Percentage increases in height of plant were 45.9, 39.4 and 40.0 for 100, 200 and 500 ppm treatments respectively. Such decreases were observed in the leaf numbers, root length and leaf chlorophyll concentration. The control sample showed 48.3 % increase in plant height which was not significant from the treated samples, an indication that C. odorata could survive such PCB concentration and could be used to remediate contaminated soil. Mean total PCB absorbed by C. odorata plant was between 6.40 and 64.60 ppm per kilogram of soil, leading to percentage PCB absorption of 0.03 and 17.03 % per kilogram of contaminated soil. PCBs were found mostly in the root tissues of the plants, and the Bioaccumulation factor were between 0.006-0.38. Total PCB absorbed by the plant increases as the concentration of the compound is increased. With these high BAF ensured, C. odorata could serve as a promising candidate plant in phytoextraction of PCB from a PCB-contaminated soil.

Keywords: phytoremediation, bioremediation, soil restoration, polychlorinated biphenyls (PCB), biological treatment, aroclor

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Authors: Dian Nur Amalia, Rifqi Dhiemas Aji, Tri Septa Wahyuningsih, Endang Wahyuni

Abstract:

Kepel fruit (Stelechocarpus burahol) is a scarce fruit that belongs as a logogram of Daerah Istimewa Yogyakarta. Kepel fruit can be used as substance of beauty treatment product, such as deodorant and good for skin health, and also contains antioxidant compound. Otherwise, this fruit is scarcely cultivated by people because of its image as a palace fruit and also the flesh percentage just a little, so it has low economic value. The flesh of kepel fruit is about 49% of its whole fruit. This little part as supporting point why kepel fruit has to be extracted and processed with the other product. Yoghurt is milk processing product that also have a role as functional food. Economically, the price of yoghurt is higher than whole milk or other milk processing product. Yoghurt is usually added with flavor of dye from plant or from chemical substance. Kepel fruit has a role as flavor in yoghurt, besides as product that good for digestion, yoghurt with kepel also has function as “beauty” food. Writing method that used is literature study by looking for the potential of kepel fruit as a local fruit of Yogyakarta and yoghurt as milk processing product. The process just like making common yoghurt because kepel fruit just have a role as flavor substance, so it does not affect to the other processing of yoghurt. Food diversification can be done as an effort to increase the value of local resources that proper to compete in Asean Economic Community (AEC), one of the way is producing kepel yoghurt.

Keywords: kepel, yoghurt, Daerah Istimewa Yogyakarta, functional food

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