Search results for: molecular oxygen

Authors: Bakhtishod Matmuratov, Sakhiba Madraximova, Rakhmat Esanov, Alimjan Matchanov

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Studies have been performed to obtain complexes of glycyrrhizic acid and kinetins in a 2:1 ratio. The complex of glycyrrhizic acid and kinetins in a 2:1 ratio was considered evidence of the formation of a molecular complex by determining the molecular masses using chromato-mass spectroscopy and analyzing the IR spectra.

Keywords: monoammonium salt of glycyrrhizic acid, glycyrrhizic acid, supramolecular complex, isomolar series, IR spectroscopy

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Authors: M. Shahina, K. Fakruddin, C. M. Subhan, S. Rangappa

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In this work, two mixtures with equal concentrations of 1) 4ꞌ-(6-(4-(pentylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(hexyloxy) benzylidene) amino) phenyl 4-butoxy benzoate and 2) 4ꞌ - (6-(4-(hexylamino) methyl)-3-hydroxyphenoxy) hexyloxy) biphenyl-4-carbonitrile+-4-((4-(octyloxy) benzylidene) amino) phenyl 4-butoxy benzoate, have been prepared. The transition temperature and optical texture are observed by using thermal microscopy. Density and birefringence studies are carried out on the above liquid crystalline mixtures. Using density and refractive indices data, the molecular polarizabilities are evaluated by using well-known Vuks and Neugebauer models. The molecular polarizability is also evaluated theoretically by Lippincott δ function model. The results reveal that the polarizability values are same in both experimental and theoretical methods.

Keywords: liquid crystals, optical textures, transition temperature, birefringence, polarizability

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Authors: A. V. Ayanwale, S. M. Tsadu, S. L. Lamai, R. J. Kolo, Y. I. Auta, A. Z. Mohammed

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A twelve weeks experiment was carried out on Heteroclarias freshwater hybrid fish fingerlings under laboratory conditions to study the effects of different temperature levels, 26.91 (control), 28.00, 30.00, 32.00°C respectively and their physiological responses to oxygen consumption, ammonia excretion and opercular respiratory beats were evaluated. The oxygen consumption, ammonia excretion and opercular respiratory beats were determined weekly based on standard procedures. The findings revealed that the oxygen consumption of Heteroclarias hybrid fingerlings significantly (p<0.05) increased with increase in temperature. The ammonia excretion were not significantly different (p>0.05) in all the temperature levels. The opercular respiratory beats per minutes showed similar trend in weeks 1,2,4 and 8 but indicated significantly higher (p<0.05) opercular respiratory beats (range= 117.10±2.26 at 30oC to 142.75±3.04 opercular beat at 32oC in week 8) at highest tested temperature levels. However, there was a decreasing trend in the opercular respiratory beats per minute of the controlled fingerlings. Generally, the opercular respiratory beats per minute decreased with increase in fish size. The findings of this study confirmed that increase in water temperature affects the physiology of Heteroclarias hybrid and hence for effective rearing and for profit making, it is essential for the hybrid to be cultured in the temperature range between 26.91°C (control) and 28.00°C.

Keywords: heteroclarias, hybrid, physiological responses, temperature

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar

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Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.

Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics

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Authors: Mohamed Ayoub

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The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

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Authors: Khalid S. Hashim, Andy Shaw, Rafid Alkhaddar

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Dissolved oxygen concentration (DO) plays a key role in the electrocoagulation process (EC) as it oxidizes the heavy metals, ammonia, and cyanide into other forms that can be removed easily from water. For instance, the DO oxidises Fe (II) to Fe (III), As (III) to As (V), and cyanide to cyanate and then to ammonia. As well as, removal of nitrogenous compounds accomplishes by the presence of DO. Hence, many of the previous investigations used external aerators to provide the required DO inside EC reactors especially when the water being treated has low DO (such as leachate and highly polluted waters with organic matter); or when the DO depleted during the EC treatment. Although the external aeration process effectively enhances the DO concentration, it has a significant impact on energy consumption. Where, the presence of air bubbles increases the electrical resistance of the EC cell that increase the energy consumption in consequence. Thus, the present project aims to fill this gap by an innovative use of perforated flow columns in the designing of a new EC reactor (ECR1). The new reactor (ECR1) consisted of a Perspex made cylinder container having a controllable working volume of 0.5 to 1 L. It supplied with a flow column that consisted of perorated discoid electrodes that made from aluminium. In order to investigate the performance of ECR1; water samples with a controlled DO concentration were pumped at different flow rates (110, 220, and 440 ml/min) to the ECR1 for 10 min. The obtained results demonstrated that the ECR1 increased the DO concentration from 5.0 to 9.54, 10.53, and 11.0 mg/L which equivalent to 90.8%, 110.6%, and 120% at flow rates of 110, 220, and 440 mL/min respectively.

Keywords: dissolved oxygen, flow column, electrocoagulation, aluminium electrodes

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Authors: Yilei Xue, Yat-Hing Ham, Wenting Qiu, Wan Chan, Stefan Nagl

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Polydopamine (PDA) is a popular material in biological and medical applications due to its excellent biocompatibility, outstanding physicochemical properties, and facile fabrication. In this project, a new sandwich-structured PDA and silver (Ag) hybrid material named PDA-Ag-PDA was synthesized and characterized layer-by-layer, where silver nanoparticles (Ag NPs) are wrapped in PDA coatings, using SEM, AFM, 3D surface metrology, and contact angle meter. The silver loading capacity is positively proportional to the roughness value of the initial PDA film. This designed film was subsequently integrated within a digital microfluidic (DMF) platform coupling with an oxygen sensor layer for on-chip antibacterial assay. The concentration of E. coli was quantified on DMF by real-time monitoring oxygen consumption during E. coli growth with the optical oxygen sensor layer. The PDA-Ag-PDA coating shows an 99.9% reduction in E. coli population under non-nutritive condition with 1-hour treatment and has a strong growth inhibition of E. coliin nutrient LB broth as well. Furthermore, PDA-Ag-PDA film maintaining a low cytotoxicity effect to human cells. After treating with PDA-Ag-PDA film for 24 hours, 82% HEK 293 and 86% HeLa cells were viable. The SERS enhancement factor of PDA-Ag-PDA is estimated to be 1.9 × 104 using Rhodamine 6G (R6G). Multifunctional PDA-Ag-PDA coating provides an alternative platform to conjugate biomolecules and perform biological applications on DMF, in particular, for the adhesive protein and cell study.

Keywords: polydopamine, silver nanoparticles, digital microfluidic, optical sensor, antimicrobial assay, SERS

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Authors: Alya Harichane, Abderraouf Achour, Abdelbaki Benmounah

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The main difficulty encountered in the formulation of high-performance concrete (HPC) consists in choosing the most efficient cement-superplasticizer pair allowing to obtain maximum water reduction, good workability of the concrete in the fresh state, and very good mechanical resistance in the hardened state. The aim of this work is to test the efficiency of three polycarboxylate ether-based superplasticizers (PCE) marketed in Algeria with CEMI 52.5 R cement and to study the effect of chemical structure of PCE on zeta potential, rheological and mechanical properties of cement pastes. The property of the polymers in cement was tested by a Malvern Zetasizer 2000 apparatus and VT 550 viscometer. Results showed that the zeta potential and its rheological properties are related to the molecular weight and the density carboxylic of PCE. The PCE with a moderate molecular weight and the highest carboxylic groups had the best dispersion (high value of zeta potential) and lowest viscosity. The effect of the chemical structure of PCEs on mechanical properties is evaluated by the formulation of cement mortar with these PCEs. The result shows that there is a correlation between the zeta potential of polymer and the compressive strength of cement paste.

Keywords: molecular weight, polycarboxylate-ether superplasticizer, rheology, zeta potential

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Authors: Sundaram Chandrasekaran, Seung Hyun Hur

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Exploring strategies for oxygen vacancy engineering under mild conditions and understanding the relationship between dislocations and photoelectrochemical (PEC) cell performance are challenging issues for designing high performance PEC devices. Therefore, it is very important to understand that how the oxygen vacancies (VO) or other defect states affect the performance of the photocatalyst in photoelectric transfer. So far, it has been found that defects in nano or micro crystals can have two possible significances on the PEC performance. Firstly, an electron-hole pair produced at the interface of photoelectrode and electrolyte can recombine at the defect centers under illumination of light, thereby reducing the PEC performances. On the other hand, the defects could lead to a higher light absorption in the longer wavelength region and may act as energy centers for the water splitting reaction that can improve the PEC performances. Even if the dislocation growth of ZnO has been verified by the full density functional theory (DFT) calculations and local density approximation calculations (LDA), it requires further studies to correlate the structures of ZnO and PEC performances. Exploring the hybrid structures composed of graphene oxide (GO) and ZnO nanostructures offer not only the vision of how the complex structure form from a simple starting materials but also the tools to improve PEC performances by understanding the underlying mechanisms of mutual interactions. As there are few studies for the ZnO growth with other materials and the growth mechanism in those cases has not been clearly explored yet, it is very important to understand the fundamental growth process of nanomaterials with the specific materials, so that rational and controllable syntheses of efficient ZnO-based hybrid materials can be designed to prepare nanostructures that can exhibit significant PEC performances. Herein, we fabricated various ZnO nanostructures such as hollow sphere, bucky bowl, nanorod and triangle, investigated their pH dependent growth mechanism, and correlated the PEC performances with them. Especially, the origin of well-controlled dislocation-driven growth and its transformation mechanism of ZnO nanorods to triangles on the GO surface were discussed in detail. Surprisingly, the addition of GO during the synthesis process not only tunes the morphology of ZnO nanocrystals and also creates more oxygen vacancies (oxygen defects) in the lattice of ZnO, which obviously suggest that the oxygen vacancies be created by the redox reaction between GO and ZnO in which the surface oxygen is extracted from the surface of ZnO by the functional groups of GO. On the basis of our experimental and theoretical analysis, the detailed mechanism for the formation of specific structural shapes and oxygen vacancies via dislocation, and its impact in PEC performances are explored. In water splitting performance, the maximum photocurrent density of GO-ZnO triangles was 1.517mA/cm-2 (under UV light ~ 360 nm) vs. RHE with high incident photon to current conversion Efficiency (IPCE) of 10.41%, which is the highest among all samples fabricated in this study and also one of the highest IPCE reported so far obtained from GO-ZnO triangular shaped photocatalyst.

Keywords: dislocation driven growth, zinc oxide, graphene oxide, water splitting

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Authors: Maryam Kiani

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Non-precious electrocatalysts play a crucial role in the oxygen reduction reaction (ORR) for regenerative fuel cells and rechargeable metal-air batteries. To enhance ORR activity, La (a less active element) is added to modify the activity of Ni. This addition increases the surface contents of Ni2+, N, and S species in LaNi/N-S-C, while still maintaining a substantial specific surface area and hierarchical porosity. Therefore, the additional La is essential for the successful ORR process.In addition, the presence of extra La in the LaNi/N-S-C electrocatalyst enhances the efficiency of charge transfer and improves the surface acid-base characteristics, facilitating the adsorption of oxygen molecules during the ORR process. As a result, this superior and desirable electrocatalyst exhibits significantly enhanced ORR bifunctional activity. In fact, its ORR activity is comparable to that of the 20 wt% Pt/C.

Keywords: fuel cells, batteries, dual-doped carbon black, ORR

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Authors: Chaudhari S. G., Saxena, S.

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We systematically and quantitatively investigated the effect of glucose as a model of natural molecular crowding agent on the structure and thermodynamics of Watson-Crick base paired three duplexes (named as D1, D2 and D3) of different base compositions and lengths. Structural analyses demonstrated that duplexes (D1 and D2) folded into B-form with different cations in the absence and presence of glucose while duplex (D3) folded into mixed A and B-form. Moreover, we demonstrated that the duplex was more stable in the absence of glucose, and marginally destabilized in its presence because glucose act as a weak structure breaker on the tetrahedral network of water. In the absence of glucose, the values of ΔG°25 for duplex (D1) were -13.56, -13.76, -12.46, and -12.36 kcal/mol, for duplex (D2) were -13.64, -12.93, -12.86, and -12.30 kcal/mol, for duplex (D3) were -10.05, -11.76, -9.91, -9.70 kcal/mol in the presence of Na+, K+, Na+ + Mg++ and K+ + Mg++ respectively. At high concentration of glucose (1:10000), there was increase in ΔG°25 for duplex (D1) -12.47, -12.37, -11.96, -11.55 kcal/mol, for duplex (D2) -12.37, -11.47, -11.98, -11.01 kcal/mol and for duplex (D3) -8.47, -9.17, -9.16, -8.66 kcal/mol. Our results provide the information that structure and stability of DNA duplex depends on the structure of molecular crowding agent present in its close vicinity. In this study, I have taken the hydration of simple sugar as an essential model for understanding interactions between hydrophilic groups and interfacial water molecules and its effect on hydrogen bonded DNA duplexes. On the basis of these relatively simple building blocks I hope to gain some insights for understanding more generally the properties of sugar–water–salt systems with DNA duplexes.

Keywords: natural molecular crowding, DNA Duplex, structure of DNA, bioengineering and life sciences

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Authors: Jaffry Zakaria, Nor Azlina Hasbullah

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The research on water quality based on 'Water Quality Index' (WQI) has been on the run along Kampar River in Perak State of Malaysia. This study was conducted to achieve several key objective that determe the value of the parameters that were studied based on Water Quality Index (WQI). The parameters include Dissolved Oxygen (DO), pH, Biochemical Oxygen Demand (BOD), Chemical Oxygen Demand (COD) and Suspended Solids. In this study, three sampling stations were selected. Through observations from the researchers, several pollutions were found occurring along the research area such as the disposal of waste water directly without treatment from villagers, widespread dumping of solid waste and the development of the surrounding areas that contributed to the pollution of Sungai Kampar in Perak, Malaysia. Sungai Kampar is commonly used for water recreational activities as well as for bathing purposes. Results showed that Sungai Kampar is classified under category III. According to Interim National Water Quality Standard for Malaysia (INWQS), rivers in the third grade are clean but not suitable for river recreational activities. Therefore, there is a requirement to investigate and analysis the water quality of all white water rivers in Malaysia focusing on the area of water activities. The combination of technology and risk management based on risk assessments can help the recreational industry to survive in future.

Keywords: risk assessments, White Water River, water quality index (WQI), Interim National Water Quality Standard for Malaysia (INWQS)

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Authors: Bikram K. Das, Kalyan K. Chattopadhyay

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The advent of 2-D materials in the last decade has induced a fresh spur of growth in fuel cell technology as these materials have some highly promising traits that can be exploited to felicitate Oxygen Reduction Reaction (ORR) in an efficient way. Among the various 2-D carbon materials, graphyne (Gy) and graphdiyne (Gdy)1 with their intrinsic non-uniform charge distribution holds promises in this purpose and it is expected2 that substitutional Nitrogen (N) doping could further enhance their efficiency. In this regard, dispersive force corrected density functional theory is used to map the oxygen reduction reaction (ORR) kinetics of five different kinds of N doped graphyne and graphdiyne systems (namely αGy, βGy, γGy, RGy and 6,6,12Gy and Gdy) in alkaline medium. The best doping site for each of the Gy/ Gdy system is determined comparing the formation energies of the possible doping configurations. Similarly, the best di-oxygen (O₂) adsorption sites for the doped systems are identified by comparing the adsorption energies. O₂ adsorption on all N doped Gy/ Gdy systems is found to be energetically favorable. ORR on a catalyst surface may occur either via the Eley-Rideal (ER) or the Langmuir–Hinschelwood (LH) pathway. Systematic studies performed on the considered systems reveal that all of them favor the ER pathway. Further, depending on the nature of di-oxygen adsorption ORR can follow either associative or dissociative mechanism; the possibility of occurrence of both the mechanisms is tested thoroughly for each N doped Gy/ Gdy. For the ORR process, all the Gy/Gdy systems are observed to prefer the efficient four-electron pathway but the expected monotonically exothermic reaction pathway is found only for N doped 6,6,12Gy and RGy following the associative pathway and for N doped βGy, γGy and Gdy following the dissociative pathway. Further computation performed for these systems reveals that for N doped 6,6,12Gy, RGy, βGy, γGy and Gdy the overpotentials are 1.08 V, 0.94 V, 1.17 V, 1.21 V and 1.04 V respectively depicting N doped RGy is the most promising material, to carry out ORR in alkaline medium, among the considered ones. The stability of the ORR intermediate states with the variation of pH and electrode potentials is further explored with Pourbiax diagrams and the activities of these systems in the alkaline medium are compared with the prior reported B/N doped identical systems for ORR in an acidic medium in terms of a common descriptor.

Keywords: graphdiyne, graphyne, nitrogen-doped, ORR

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Authors: Hyery Kang, Dong-Yeun Koh, Yun-Ho Ahn, Huen Lee

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Terahertz time-domain spectroscopy (THz-TDS) was used to observe the THF clathrate hydrate system with dosage of polyvinylpyrrolidone (PVP) with three different average molecular weights (10,000 g/mol, 40,000 g/mol, 360,000 g/mol). Distinct footprints of phase transition in the THz region (0.4 - 2.2 THz) were analyzed and absorption coefficients and complex refractive indices are obtained and compared in the temperature range of 253 K to 288 K. Along with the optical properties, ring breathing and stretching modes for different molecular weights of PVP in THF hydrate are analyzed by Raman spectroscopy.

Keywords: clathrate hydrate, terahertz, polyvinylpyrrolidone (PVP), THz-TDS, inhibitor

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Authors: R. Pilafkan, M. Kaffash Irzarahimi, S. F. Asbaghian Namin

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The biaxial buckling behavior of single-layered graphene sheets (SLGSs) is studied in the present work. To consider the size-effects in the analysis, Eringen’s nonlocal elasticity equations are incorporated into classical plate theory (CLPT). A Generalized Differential Quadrature Method (GDQM) approach is utilized and numerical solutions for the critical buckling loads are obtained. Then, molecular dynamics (MD) simulations are performed for a series of zigzag SLGSs with different side-lengths and with various boundary conditions, the results of which are matched with those obtained by the nonlocal plate model to numerical the appropriate values of nonlocal parameter relevant to each type of boundary conditions.

Keywords: biaxial buckling, single-layered graphene sheets, nonlocal elasticity, molecular dynamics simulation, classical plate theory

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Authors: Larbi Hammadi, Abdellatif El Bari Tidjani

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In order to reduce the flow of pollutants in the wastewater of the urban agglomerations of the city of Oran, a preliminary study was carried out at the El-Karma wastewater treatment plant. The primary objective of this study was to estimate the overall physicochemical pollution in the effluents of the El-Karma sewage treatment plant wastewater. It was found that the effluent of El-Karma wastewater treatment plant contains a significant amount of insoluble. Total suspended soli TSS concentrations ranged from 112 to 475 mg/l, with an average of 220.5 mg/l. The chemical oxygen demand (COD) and biochemical oxygen demand (BOD₅) values remain within the reference range for domestic wastewater with an average value of COD < 125 and BOD₅ < 25. The COD/BOD₅ ratio of raw water entering the treatment plant is less than 2. This ratio would predict that the raw sewage from the El-Karma treatment plant is polluted by inorganic pollution strong enough.

Keywords: El-Karma wastewater, TSS concentrations, COD and BOD5, COD/BOD5 ratio, treatment

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Authors: Mahdi Golriz

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The aim of this work is to estimate the change in molecular structure of linear low-density polyethylene (LLDPE) during peroxide modification can be detected by a simple rheological method. For this purpose a commercial grade LLDPE (Exxon MobileTM LL4004EL) was reacted with different doses of dicumyl peroxide (DCP). The samples were analyzed by size-exclusion chromatography coupled with a light scattering detector. The dynamic shear oscillatory measurements showed a deviation of the δ-׀G ׀٭curve from that of the linear LLDPE, which can be attributed to the presence of long-chain branching (LCB). By the use of a simple rheological method that utilizes melt rheology, transformations in molecular architecture induced on an originally linear low density polyethylene during the early stages of reactive modification were indicated. Reasonable and consistent estimates are obtained, concerning the degree of LCB, the volume fraction of the various molecular species produced in peroxide modification of LLDPE.

Keywords: linear low-density polyethylene, peroxide modification, long-chain branching, rheological method

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Authors: Yiyuan David Hu, Alex Lindqwister, Samuel B. Klein, Karen Moodie, Norman A. Paradis

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Introduction: Pseudo-Pulseless Electrical Activity (p-PEA) is a lifeless form of profound cardiac shock characterized by measurable cardiac mechanical activity without clinically detectable pulses. Patients in pseudo-PEA carry different prognoses than those in true PEA and may require different therapies. End-tidal carbon dioxide (ET-CO2) has been studied in ventricular fibrillation and true PEA but in p-PEA. We utilized an hypoxic porcine model to characterize the performance of ET-CO2 in resuscitation from p-PEA. Hypothesis: Capnography correlates to the number of required interventions for resuscitation from p-PEA. Methods: Female swine (N = 14) under intravenous anesthesia were instrumented with aortic and right atrial micromanometer pressure. ECG and ET-CO2 were measured continuously. p-PEA was induced by ventilation with 6% oxygen in 94% nitrogen and was defined as a systolic aortic (Ao) pressure less than 40 mmHg. Pigs were grouped based on the interventions required to achieve ROSC: 100%O2, 100%O2 + CPR, 100%O2 + CPR + epinephrine. Results: End tidal CO2 reliably predicted O2 therapy vs CPR-based interventions needed for resuscitation (Figure 1). Pigs who would recover with 100%O2 only had a mean ET-CO2 slope of 0.039 ± 0.013 [ R2 = 0.68], those requiring oxygen + CPR had a slope of -0.15 ± 0.016 [R2 = 0.95], and those requiring oxygen + CPR + epinephrine had a slope of -0.12 ± 0.031 [R2 = 0.79]. Conclusions: In a porcine model of hypoxic p-PEA, measured ET-CO2 appears to be strongly correlated with the required interventions needed for ROSC. If confirmed clinically, these results indicate that ET-CO2 may be useful in guiding therapy in patients suffering p-PEA cardiac arrest.

Keywords: pseudo-PEA, resuscitation, capnography, hypoxic pseudo-PEA

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

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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: Caroline E. Mendes, Alberto C. Badino

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Pneumatic reactors have been widely employed in various sectors of the chemical industry, especially where are required high heat and mass transfer rates. This study aimed to obtain correlations that allow the prediction of gas hold-up (Ԑ) and volumetric oxygen transfer coefficient (kLa), and compare these values, for three models of pneumatic reactors on two scales utilizing Newtonian fluids. Values of kLa were obtained using the dynamic pressure-step method, while  was used for a new proposed measure. Comparing the three models of reactors studied, it was observed that the mass transfer was superior to draft-tube airlift, reaching  of 0.173 and kLa of 0.00904s-1. All correlations showed good fit to the experimental data (R2≥94%), and comparisons with correlations from the literature demonstrate the need for further similar studies due to shortage of data available, mainly for airlift reactors and high viscosity fluids.

Keywords: bubble column, internal loop airlift, gas hold-up, kLa

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Authors: Soheil Zorofchian Moghadamtousi, Habsah Abdul Kadir, Mohammadjavad Paydar, Elham Rouhollahi, Hamed Karimian

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The present study was designed to evaluate the molecular mechanisms of Annona muricata leaves ethyl acetate extract (AMEAE) against lung cancer A549 cells. Cell viability analysis revealed the selective cytotoxic effect of AMEAE towards A549 cells. Treatment of A549 cells with AMEAE significantly elevated the reactive oxygen species formation, followed by attenuation of mitochondrial membrane potential via upregulation of Bax and downregulation of Bcl-2, accompanied by cytochrome c release to the cytosol. The released cytochrome c triggered the activation of caspase-9 followed by caspase-3. In addition, AMEAE-induced apoptosis was accompanied by cell cycle arrest at G1 phase. Our data showed for the first time that AMEAE inhibited the proliferation of A549 cells, leading to cell cycle arrest and programmed cell death through activation of the mitochondrial-mediated signaling pathway.

Keywords: Annona muricata, lung cancer, apoptosis, mitochondria

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Kiran Jose, Anjana J. G., Venu Anand, Aswathi R. Nair

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This work investigates the change in structural, optical, and electrical properties of Zinc Oxynitride (ZnON) thin film when annealed in different atmospheres. ZnON film is prepared by reactively sputtering the Zinc target using argon, oxygen, and nitrogen. The deposited film is annealed for one hour at 3250C in the Vaccum condition and Nitrogen and oxygen atmospheres. XRD and Raman spectroscopy is used to study the structural properties of samples. The current conduction mechanism is examined by extracting voltage versus current characteristics on a logarithmic scale, and the optical response is quantified by analyzing persistent photoconductivity (PPC) behavior. This study proposes the optimum annealing atmosphere for ZnON thin film for a better transistor and photosensor application.

Keywords: Zinc oxynitride, thin film, annealing, DC sputtering

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Authors: Amir Doustgani

Abstract:

Melt electrospinning is a safe and simple technique for the production of micro and nanofibers which can be an alternative to conventional solvent electrospinning. The effects of various melt-electrospinning parameters, including molecular weight, electric field strength, flow rate and temperature on the morphology and fiber diameter of polylactic acid were studied. It was shown that molecular weight was the predominant factor in determining the obtainable fiber diameter of the collected fibers. An orthogonal design was used to examine process parameters. Results showed that molecular weight is the most effective parameter on the average fiber diameter of melt electrospun PLA nanofibers and the flow rate has the less important impact. Mean fiber diameter increased by increasing MW and flow rate, but decreased by increasing electric field strength and temperature. MFD of optimized fibers was below 100 nm and the result of software was in good agreement with the experimental condition.

Keywords: fiber formation, processing, spinning, melt blowing

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Authors: Juliana V. Pereira, Adriana S. M. Batista, Jefferson P. Nascimento, Clascídia A. Furtado, Luiz O. Faria

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The combination of the properties of graphene oxide (OG) and PVDF homopolymer makes their combined composite materials as multifunctional systems with great potential. Knowledge of the molecular structure is essential for better use. In this work, the degradation of PVDF polymer exposed to gamma irradiation in oxygen atmosphere in high dose rate has been studied and compared to degradation of PVDF/OG composites. The samples were irradiated with a Co-60 source at constant dose rate, with doses ranging from 100 kGy to 1,000 kGy. In FTIR data shown that the formation of oxidation products was at the both samples with formation of carbonyl and hydroxyl groups amongst the most prevalent products in the pure PVDF samples. In the other hand, the composites samples exhibit less presence of degradation products with predominant formation of carbonyl groups, these results also seen in the UV-Vis analysis. The results show that the samples of composites may have greater resistance to the irradiation process, since they have less degradation products than pure PVDF samples seen by spectroscopic techniques.

Keywords: gamma irradiation, PVDF, PVDF/OG composites, spectroscopic techniques

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Authors: Mouna Baassi, Mohamed Moussaoui, Sanchaita Rajkhowa, Hatim Soufi, Said Belaaouad

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The objective of this paper is to address the challenging task of targeting Human Immunodeficiency Virus type 1 Reverse Transcriptase (HIV-1 RT) in the treatment of AIDS. Reverse Transcriptase inhibitors (RTIs) have limitations due to the development of Reverse Transcriptase mutations that lead to treatment resistance. In this study, a combination of statistical analysis and bioinformatics tools was adopted to develop a mathematical model that relates the structure of compounds to their inhibitory activities against HIV-1 Reverse Transcriptase. Our approach was based on a series of compounds recognized for their HIV-1 RT enzymatic inhibitory activities. These compounds were designed via software, with their descriptors computed using multiple tools. The most statistically promising model was chosen, and its domain of application was ascertained. Furthermore, compounds exhibiting comparable biological activity to existing drugs were identified as potential inhibitors of HIV-1 RT. The compounds underwent evaluation based on their chemical absorption, distribution, metabolism, excretion, toxicity properties, and adherence to Lipinski's rule. Molecular docking techniques were employed to examine the interaction between the Reverse Transcriptase (Wild Type and Mutant Type) and the ligands, including a known drug available in the market. Molecular dynamics simulations were also conducted to assess the stability of the RT-ligand complexes. Our results reveal some of the new compounds as promising candidates for effectively inhibiting HIV-1 Reverse Transcriptase, matching the potency of the established drug. This necessitates further experimental validation. This study, beyond its immediate results, provides a methodological foundation for future endeavors aiming to discover and design new inhibitors targeting HIV-1 Reverse Transcriptase.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation, reverse transcriptase inhibitors, HIV type 1

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Authors: Mohammad Hossein Modarressi, Mozhgan Mondeali, Khabat Barkhordari, Ali Etemadi

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The COVID-19 pandemic, caused by SARS-CoV-2, has led to significant concerns worldwide due to its catastrophic effects on public health. The SARS-CoV-2 infection is initiated with the binding of the receptor-binding domain (RBD) in its spike protein to the ACE2 receptor in the host cell membrane. Due to the error-prone entity of the viral RNA-dependent polymerase complex, the virus genome, including the coding region for the RBD, acquires new mutations, leading to the appearance of multiple variants. These variants can potentially impact transmission, virulence, antigenicity and evasive immune properties. S477N mutation located in the RBD has been observed in the SARS-CoV-2 omicron (B.1.1. 529) variant. In this study, we investigated the consequences of S477N mutation at the molecular level using computational approaches such as molecular dynamics simulation, protein-protein interaction analysis, immunoinformatics and free energy computation. We showed that displacement of Ser with Asn increases the stability of the spike protein and its affinity to ACE2 and thus increases the transmission potential of the virus. This mutation changes the folding and secondary structure of the spike protein. Also, it reduces antibody neutralization, raising concern about re-infection, vaccine breakthrough and therapeutic values.

Keywords: S477N, COVID-19, molecular dynamic, SARS-COV2 mutations

Procedia PDF Downloads 174

Authors: Launcelot McGrath

Abstract:

The Coronavirus disease 2019 (COVID-19) has spread rapidly around the world, resulting in high mortality rates and very large numbers of people requiring medical treatment in ICU. Management of patient hospitalisation is a critical aspect to control this disease and reduce chaos in the healthcare systems. Remote monitoring provides a solution to protect vulnerable and elderly high-risk patients. Continuous remote monitoring of oxygen saturation, respiratory rate, heart rate, and temperature, etc., provides medical systems with up-to-the-minute information about their patients' statuses. Remote monitoring also limits the spread of infection by reducing hospital overcrowding. This paper examines the potential of remote monitoring for Covid-19 to assist in the rapid identification of patients at risk, facilitate the detection of patient deterioration, and enable early interventions.

Keywords: remote monitoring, patient care, oxygen saturation, Covid-19, hospital management

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Authors: K. Sowri Babu, P. Srinath, N. Rajeswara Rao, K. Venugopal Reddy

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The effect of gamma ray irradiation on morphology and optical properties of ZnO/Mesoporous silica (MPS) nanocomposite was studied. The ZnO/MPS nanocomposite was irradiated with gamma rays of doses 30, 60, and 90 kGy and dose-rate of irradiation was 0.15 kGy/hour. Irradiated samples are characterized with FE-SEM, FT-IR, UV-vis, and Photoluminescence (PL) spectrometers. SEM pictures showed that morphology changed from spherical to flake like morphology. UV-vis analysis showed that the band gap increased with increase of gamma ray irradiation dose. This enhancement of the band gap is assigned to the depletion of oxygen vacancies with irradiation. The intensity of PL peak decreased gradually with increase of gamma ray irradiation dose. The decrease in PL intensity is attributed to the decrease of oxygen vacancies at the interface due to poor interface and improper passivation between ZnO/MPS.

Keywords: ZnO nanoparticles, nanocomposites, mesoporous silica, photoluminescence

Procedia PDF Downloads 234