Search results for: molecular oxygen

Authors: Abayneh Getachew Demesa

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Interest in renewable feedstock for the chemical industry has increased considerably over the last decades, mainly due to environmental concerns and foreseeable shortage of fossil raw materials. Lignocellulosic biomass is an abundant source of bio-based raw material that is readily available and can be utilized as an alternative source for chemical production. Lignin accrues in enormous amounts as a by-product of the pulping process in the pulp and paper industry. It is estimated that 70 million tons of lignin are annually processed worldwide from the pulp and paper industry alone. Despite its attractive chemical composition, lignin is still insufficiently exploited and mainly regarded as bio-waste. Therefore, an environmentally benign process that can completely and competitively convert lignin into different value-added chemicals is needed to launch its commercial success on industrial scale. Partial wet oxidation by molecular oxygen has received increased attention as a potential process for production of chemicals from biomass wastes. In this paper, the production of chemicals by oxidation of lignin is investigated. The factors influencing the different types of products formed during the oxidation of lignin and their yields and compositions are discussed.

Keywords: biomass, lignin, waste, chemicals

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Authors: Zhihong Luo, Guangbin Zhu, Lulu Guo, Zhujun Lyu, Kun Luo

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Cycling life has become the threshold for the prospective application of Li-O₂ batteries, and the protection of Li anode has recently regarded as the key factor to the performance. Herein, a simple low rate pre-activation (20 cycles at 0.5 Ag⁻¹ and a capacity of 200 mAh g⁻¹) was employed to effectively improve the performance and cyclability of Li-O₂ batteries. The charge/discharge cycles at 1 A g⁻¹ with a capacity of 1000 mAh g⁻¹ were maintained for up to 290 times versus 55 times for the cell without pre-activation. The ultimate battery capacity and high rate discharge property were also largely enhanced. Morphology, XRD and XPS analyses reveal that the performance improvement is in close association with the formation of the smooth and compact surface layer formed on the Li anode after low rate pre-activation, which apparently alleviated the corrosion of Li anode and the passivation of cathode during battery cycling, and the corresponding mechanism was also discussed.

Keywords: lithium oxygen battery, pre-activation, cyclability, capacity

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Authors: M. Javanmard

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This study was aimed at analyzing the effects of packaging (MAP) and preservation conditions on the packaged fresh walnut kernel quality. The central composite plan was used for evaluating the effect of oxygen (0–10%), carbon dioxide (0-10%), and temperature (4-26 °C) on qualitative characteristics of walnut kernels. Also, the response level technique was used to find the optimal conditions for interactive effects of factors, as well as estimating the best conditions of process using least amount of testing. Measured qualitative parameters were: peroxide index, color, decreased weight, mould and yeast counting test, and sensory evaluation. The results showed that the defined model for peroxide index, color, weight loss, and sensory evaluation is significant (p < 0.001), so that increase of temperature causes the peroxide value, color variation, and weight loss to increase and it reduces the overall acceptability of walnut kernels. An increase in oxygen percentage caused the color variation level and peroxide value to increase and resulted in lower overall acceptability of the walnuts. An increase in CO₂ percentage caused the peroxide value to decrease, but did not significantly affect other indices (p ≥ 0.05). Mould and yeast were not found in any samples. Optimal packaging conditions to achieve maximum quality of walnuts include: 1.46% oxygen, 10% carbon dioxide, and temperature of 4 °C.

Keywords: shelled walnut, MAP, quality, storage temperature

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Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

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When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

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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: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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

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This study considers the selection of the most suitable in silico molecular descriptors that could be used for s-triazine pesticides characterization. Suitable descriptors among topological, geometrical and physicochemical are used for quantitative structure-retention relationships (QSRR) model establishment. Established models were obtained using linear regression (LR) and multiple linear regression (MLR) analysis. In this paper, MLR models were established avoiding multicollinearity among the selected molecular descriptors. Statistical quality of established models was evaluated by standard and cross-validation statistical parameters. For detection of similarity or dissimilarity among investigated s-triazine pesticides and their classification, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used and gave similar grouping. This study is financially supported by COST action TD1305.

Keywords: chemometrics, classification analysis, molecular descriptors, pesticides, regression analysis

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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: Richard Renou, Laurent Soulard

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Lasers are widely used in glass material processing, from waveguide fabrication to channel drilling. The gradual damage of glass optics under UV lasers is also an important issue to be addressed. Glass materials (including metallic glasses) can undergo a permanent densification under laser-induced shock loading. Despite increased interest on interactions between laser and glass materials, little is known about the structural mechanisms involved under shock loading. For example, the densification process in silica glasses occurs between 8 GPa and 30 GPa. Above 30 GPa, the glass material returns to the original density after relaxation. Investigating these unusual mechanisms in silica glass will provide an overall better understanding in glass behaviour. Non-Equilibrium Molecular Dynamics simulations (NEMD) were carried out in order to gain insight on the silica glass microscopic structure under shock loading. The shock was generated by the use of a piston impacting the glass material at high velocity (from 100m/s up to 2km/s). Periodic boundary conditions were used in the directions perpendicular to the shock propagation to model an infinite system. One-dimensional shock propagations were therefore studied. Simulations were performed with the STAMP code developed by the CEA. A very specific structure is observed in a silica glass. Oxygen atoms around Silicon atoms are organized in tetrahedrons. Those tetrahedrons are linked and tend to form rings inside the structure. A significant amount of empty cavities is also observed in glass materials. In order to understand how a shock loading is impacting the overall structure, the tetrahedrons, the rings and the cavities were thoroughly analysed. An elastic behaviour was observed when the shock pressure is below 8 GPa. This is consistent with the Hugoniot Elastic Limit (HEL) of 8.8 GPa estimated experimentally for silica glasses. Behind the shock front, the ring structure and the cavity distribution are impacted. The ring volume is smaller, and most cavities disappear with increasing shock pressure. However, the tetrahedral structure is not affected. The elasticity of the glass structure is therefore related to a ring shrinking and a cavity closing. Above the HEL, the shock pressure is high enough to impact the tetrahedral structure. An increasing number of hexahedrons and octahedrons are formed with the pressure. The large rings break to form smaller ones. The cavities are however not impacted as most cavities are already closed under an elastic shock. After the material relaxation, a significant amount of hexahedrons and octahedrons is still observed, and most of the cavities remain closed. The overall ring distribution after relaxation is similar to the equilibrium distribution. The densification process is therefore related to two structural mechanisms: a change in the coordination of silicon atoms and a cavity closing. To sum up, non-equilibrium molecular dynamics were carried out to investigate silica behaviour under shock loading. Analysing the structure lead to interesting conclusions upon the elastic and the densification mechanisms in glass materials. This work will be completed with a detailed study of the mechanism occurring above 30 GPa, where no sign of densification is observed after the material relaxation.

Keywords: densification, molecular dynamics simulations, shock loading, silica glass

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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: Maedeh Rahimnejad, Bahman Vahidi, Bahman Ebrahimi Hoseinzadeh, Fatemeh Yazdian, Puria Motamed Fath, Roghieh Jamjah

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Introduction: The intensive labor and high cost of developing new vehicles for controlled drug delivery highlights the need for a change in their discovery process. Computational models can be used to accelerate experimental steps and control the high cost of experiments. Methods: In this work, to better understand the interaction of anti-cancer drug and the nanocarrier with the cell membrane, we have done molecular dynamics simulation using NAMD. We have chosen paclitaxel for the drug molecule and dipalmitoylphosphatidylcholine (DPPC) as a natural phospholipid nanocarrier. Results: Next, center of mass (COM) between molecules and the van der Waals interaction energy close to the cell membrane has been analyzed. Furthermore, the simulation results of the paclitaxel interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane have been compared. Discussion: Analysis by molecular dynamics (MD) showed that not only the energy between the nanocarrier and the cell membrane is low, but also the center of mass amount decreases in the nanocarrier and the cell membrane system during the interaction; therefore they show significantly better interaction in comparison to the individual drug with the cell membrane.

Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier

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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: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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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: Koo-Yeon Kim, Eun-Hye Kim, Tae-Il Son

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Epidermal Growth Factor (EGF, Mw=6,045) has been reported to have high efficiency of wound repair and anti-wrinkle effect. However, the half-life of EGF in the body is too short to exert the biological activity effectively when applied in free form. Growth Factors can be stabilized by immobilization with carbohydrates from thermal and proteolytic degradation. Low molecular weight chitosan (LMCS) and its derivate prepared by hydrogen peroxide has high solubility. LM6A6DC was successfully prepared as a reactive carbohydrate for the stabilization of EGF by the reactions of LMCS with alkalization, tosylation, azidation and reduction. The structure of LM6A6DC was confirmed by FT-IR, 1H NMR and elementary analysis. For enhancing the stability of free EGF, EGF was attached with LM6A6DC by using water-soluble carbodiimide. EGF-LM6A6DC conjugates did not show any cytotoxicity on the Normal Human Dermal Fibroblast(NHDF) 3T3 proliferation at least under 100 ㎍/㎖. In the result, it was considered that LM6A6DC is suitable to immobilize of growth factor.

Keywords: epidermal growth factor (EGF), low-molecular-weight chitosan, immobilization

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Authors: M. Dehestani, M. Ghasemi-Kooch

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In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.

Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

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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

Procedia PDF Downloads 229

Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

Procedia PDF Downloads 43

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

Procedia PDF Downloads 159

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

Procedia PDF Downloads 247

Authors: M. Dehestani, F. Kamali, M. Klantari Pour, L. Zeidabadi-Nejad

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Chemical bonding between polyethylene glycol (PEG) with pharmaceutical proteins called pegylation is one of the most effective methods of improving the pharmacological properties. The covalent attachment of polyethylene glycol (PEG) to proteins will increase their pharmacologic properties. For the formation of a combination of pegylated protein should first be activated PEG and connected to the protein. Interferons(IFNs) are a family of cytokines which show antiviral effects in front of the biological and are responsible for setting safety system. In this study, the nature and properties of the interaction between active positions of IFNs and polyethylene glycol have been investigated using molecular dynamics simulation. The main aspect of this theoretical work focuses on the achievement of valuable data on the reaction pathways of PEG-IFNs and the transition state energy. Our results provide a new perspective on the interactions, chemical properties and reaction pathways between IFNs and PEG.

Keywords: interaction, interferons, molecular dynamics simulation, polyethylene glycol

Procedia PDF Downloads 201

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

Procedia PDF Downloads 68

Authors: Mahdi Asghari

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The cavitation phenomenon is the formation and production of micro-bubbles and eventually the bursting of the micro-bubbles inside the liquid fluid, which results in localized high pressure and temperature, causing physical and chemical fluid changes. This pressure and temperature are predicted to be 2000 atmospheres and 5000 °C, respectively. As a result of small bubbles bursting from this process, temperature and pressure increase momentarily and locally, so that the intensity and magnitude of these temperatures and pressures provide the energy needed to break the molecular bonds of heavy compounds such as fuel oil. In this paper, we study the theory of cavitation and the methods of cavitation production by acoustic and hydrodynamic methods and the necessary mechanical equipment and reactors for industrial application of the hydrodynamic cavitation method to break down the molecular bonds of the fuel oil and convert it into useful and economical products.

Keywords: Cavitation, Hydrodynamic Cavitation, Cavitation Reactor, Fuel Oil

Procedia PDF Downloads 89

Authors: A. Rezaei, M. Huisman, W. Van Paepegem

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Atomic interactions in molecular systems are mainly studied by particle mechanics. Nevertheless, researches have also put on considerable effort to simulate them using continuum methods. In early 2000, simple equivalent finite element models have been developed to study the mechanical properties of carbon nanotubes and graphene in composite materials. Afterward, many researchers have employed similar structural simulation approaches to obtain mechanical properties of nanostructured materials, to simplify interface behavior of fiber-reinforced composites, and to simulate defects in carbon nanotubes or graphene sheets, etc. These structural approaches, however, are limited to small deformations due to complicated local rotational coordinates. This article proposes a method for the finite element simulation of molecular mechanics. For ease in addressing the approach, here it is called Structural Finite Element Molecular Modeling (SFEMM). SFEMM method improves the available structural approaches for large deformations, without using any rotational degrees of freedom. Moreover, the method simulates molecular conformation, which is a big advantage over the previous approaches. Technically, this method uses nonlinear multipoint constraints to simulate kinematics of the atomic multibody interactions. Only truss elements are employed, and the bond potentials are implemented through constitutive material models. Because the equilibrium bond- length, bond angles, and bond-torsion potential energies are intrinsic material parameters, the model is independent of initial strains or stresses. In this paper, the SFEMM method has been implemented in ABAQUS finite element software. The constraints and material behaviors are modeled through two Fortran subroutines. The method is verified for the bond-stretch, bond-angle and bond-torsion of carbon atoms. Furthermore, the capability of the method in the conformation simulation of molecular structures is demonstrated via a case study of a graphene sheet. Briefly, SFEMM builds up a framework that offers more flexible features over the conventional molecular finite element models, serving the structural relaxation modeling and large deformations without incorporating local rotational degrees of freedom. Potentially, the method is a big step towards comprehensive molecular modeling with finite element technique, and thereby concurrently coupling an atomistic domain to a solid continuum domain within a single finite element platform.

Keywords: finite element, large deformation, molecular mechanics, structural method

Procedia PDF Downloads 128