Search results for: molecular interfacial layer

Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: M. M. Hassani, S. Ammann, F. K. Wittel, P. Niemz, H. J. Herrmann

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Application of engineered wood, especially in the form of glued-laminated timbers has increased significantly. Recent progress in plywood made of high strength and high stiffness hardwoods, like European beech, gives designers in general more freedom by increased dimensional stability and load-bearing capacity. However, the strong hygric dependence of basically all mechanical properties renders many innovative ideas futile. The tendency of hardwood for higher moisture sorption and swelling coefficients lead to significant residual stresses in glued-laminated configurations, cross-laminated patterns in particular. These stress fields cause initiation and evolution of cracks in the bond-lines resulting in: interfacial de-bonding, loss of structural integrity, and reduction of load-carrying capacity. Subsequently, delamination of glued-laminated timbers made of hardwood elements can be considered as the dominant failure mechanism in such composite elements. In addition, long-term creep and mechano-sorption under changing environmental conditions lead to loss of stiffness and can amplify delamination growth over the lifetime of a structure even after decades. In this study we investigate the delamination process of adhesively bonded hardwood (European beech) elements subjected to changing climatic conditions. To gain further insight into the long-term performance of adhesively bonded elements during the design phase of new products, the development and verification of an authentic moisture-dependent constitutive model for various species is of great significance. Since up to now, a comprehensive moisture-dependent rheological model comprising all possibly emerging deformation mechanisms was missing, a 3D orthotropic elasto-plastic, visco-elastic, mechano-sorptive material model for wood, with all material constants being defined as a function of moisture content, was developed. Apart from the solid wood adherends, adhesive layer also plays a crucial role in the generation and distribution of the interfacial stresses. Adhesive substance can be treated as a continuum layer constructed from finite elements, represented as a homogeneous and isotropic material. To obtain a realistic assessment on the mechanical performance of the adhesive layer and a detailed look at the interfacial stress distributions, a generic constitutive model including all potentially activated deformation modes, namely elastic, plastic, and visco-elastic creep was developed. We focused our studies on the three most common adhesive systems for structural timber engineering: one-component polyurethane adhesive (PUR), melamine-urea-formaldehyde (MUF), and phenol-resorcinol-formaldehyde (PRF). The corresponding numerical integration approaches, with additive decomposition of the total strain are implemented within the ABAQUS FEM environment by means of user subroutine UMAT. To predict the true stress state, we perform a history dependent sequential moisture-stress analysis using the developed material models for both wood substrate and adhesive layer. Prediction of the delamination process is founded on the fracture mechanical properties of the adhesive bond-line, measured under different levels of moisture content and application of the cohesive interface elements. Finally, we compare the numerical predictions with the experimental observations of de-bonding in glued-laminated samples under changing environmental conditions.

Keywords: engineered wood, adhesive, material model, FEM analysis, fracture mechanics, delamination

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Authors: Liya Shan, Qing Liao, Qinyue Hu, Shantao Jiang, Tao Wang

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In this paper, a Quality of Experience (QoE)-driven cross-layer resource allocation scheme for high traffic service over Open Wireless Network (OWN) downlink is proposed, and the related problem about the users in the whole cell including the users in overlap region of different cells has been solved.A method, in which assess models of the BestEffort service and the no-reference assess algorithm for video service are adopted, to calculate the Mean Opinion Score (MOS) value for high traffic service has been introduced. The cross-layer architecture considers the parameters in application layer, media access control layer and physical layer jointly. Based on this architecture and the MOS value, the Binary Constrained Particle Swarm Optimization (B_CPSO) algorithm is used to solve the cross-layer resource allocation problem. In addition,simulationresults show that the proposed scheme significantly outperforms other schemes in terms of maximizing average users’ MOS value for the whole system as well as maintaining fairness among users.

Keywords: high traffic service, cross-layer resource allocation, QoE, B_CPSO, OWN

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Authors: I Made Gatot Karohika, Shigeyuki Haruyama, Ken Kaminishi

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In this study, we proposed a three-layer metal gasket with Al, Cu, and SUS304 as the material, respectively. A finite element method was employed to develop simulation solution and design of experiment (DOE). Taguchi method was used to analysis the effect of each parameter design and predicts optimal design of new 25A-size three layer corrugated metal gasket. The L18 orthogonal array of Taguchi method was applied to design experiment matrix for eight factors with three levels. Based on elastic mode and plastic mode, optimum design gasket is gasket with core metal SUS304, surface layer aluminum, p1 = 4.5 mm, p2 = 4.5 mm, p3 = 4 mm, Tg = 1.2 mm, R = 3.5 mm, h = 0.4 mm and Ts = 0.3 mm.

Keywords: contact width, contact stress, layer, metal gasket, corrugated, simulation

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Authors: P. Abachi, T. W. Coyle, P. S. Musavi Gharavi

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By applying coating onto a structural component, the corrosion and/or wear resistance requirements of the surface can be fulfilled. Since the layer adhesion of the coating influences the mechanical integrity of the coat/substrate interface during the service time, it should be examined accurately. At the present work, the tensile bonding strength of the 316 stainless steel plasma sprayed coating on aluminum substrate was determined by using tensile adhesion test, TAT, specimen. The interfacial fracture toughness was specified using four-point bend specimen containing a saw notch and modified chevron-notched short-bar (SB) specimen. The coating microstructure and fractured specimen surface were examined by using scanning electron- and optical-microscopy. The investigation of coated surface after tensile adhesion test indicates that the failure mechanism is mostly cohesive and rarely adhesive type. The calculated value of critical strain energy release rate proposes relatively good interface status. It seems that four-point bending test offers a potentially more sensitive means for evaluation of mechanical integrity of coating/substrate interfaces than is possible with the tensile test. The fracture toughness value reported for the modified chevron-notched short-bar specimen testing cannot be taken as absolute value because its calculation is based on the minimum stress intensity coefficient value which has been suggested for the fracture toughness determination of homogeneous parts in the ASTM E1304-97 standard. 

Keywords: bonding strength, four-point bend test, interfacial fracture toughness, modified chevron-notched short-bar specimen, plasma sprayed coating, tensile adhesion test

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Authors: Roman Knizek, Denisa Karhankova, Ludmila Fridrichova

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For their exceptional properties nanofibers, respectively, nanofiber layers are achieving an increasingly wider range of uses. Nowadays nanofibers are used mainly in the field of air filtration where they are removing submicron particles, bacteria, and viruses. Their efficiency is not changed in time, and the power consumption is much lower than that of electrically charged filters. Nanofibers are primarily used for converting and storage of energy in both air and liquid filtration, in food and packaging, protecting the environment, but also in health care which is made possible by their newly discovered properties. However, a major problem of the nanofiber layer is practically zero abrasion resistance; it is, therefore, necessary to laminate the nanofiber layer with another suitable material. Unfortunately, lamination of nanofiber layers is a major problem since the nanofiber layer contains small pores through which it is very difficult for adhesion to pass through. Therefore, there is still only a small percentage of products with these unique fibers 5.

Keywords: nanofiber layer, nanomembrane, lamination, electrospinning

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Authors: Long Long Chen, Xinwei Liao, Shanfa Tang, Shaojing Jiang, Ruijia Tang, Rui Wang, Shu Yun Feng, Si Yao Wang

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Tight oil reservoirs have poor physical properties, insufficient formation energy, and low natural productivity; it is necessary to effectively improve their crude oil recovery. CO₂ flooding is an important technical means to enhance oil recovery and achieve effective CO₂ storage in tight oil reservoirs, but its heterogeneity is strong, which makes CO₂ flooding prone to gas channeling and poor recovery. Aiming at the problem of gas injection channeling, combined with the excellent performance of low interfacial tension viscoelastic fluid (GOBTK), the research on CO₂-low interfacial tension viscoelastic fluid synergistic oil displacement in tight reservoirs was carried out, and the synergy of CO₂ and low interfacial tension viscoelastic fluid was discussed. Oil displacement mechanism. Experiments show that GOBTK has good injectability in tight oil reservoirs (Kg=0.141～0.793mD); CO₂-0.4% GOBTK synergistic flooding can improve the recovery factor of low permeability layers (31.41%) under heterogeneous (gradient difference of 10) conditions the) effect is better than that of CO₂ flooding (0.56%) and 0.4% GOBT-water flooding (20.99%); CO₂-GOBT synergistic oil displacement mechanism includes: 1) The formation of CO₂ foam increases the flow resistance of viscoelastic fluid, forcing the displacement fluid to flow 2) GOBTK can emulsify and disperse residual oil into small oil droplets, and smoothly pass through narrow pores to produce; 3) CO₂ dissolved in GOBTK synergistically enhances the water wettability of the core, and the use of viscosity Elastomeric fluid injection and stripping of residual oil; 4) CO₂-GOBTK synergy superimposes multiple mechanisms, effectively improving the swept volume and oil washing efficiency of the injected fluid to the reservoir.

Keywords: tight oil reservoir, CO₂ flooding, low interfacial tension viscoelastic fluid flooding, synergistic oil displacement, EOR mechanism

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Authors: P. V. Leksin, A. A. Kamashev, N. N. Garifyanov, I. A. Garifullin, Ya. V. Fominov, J. Schumann, Y. Krupskaya, V. Kataev, O. G. Schmidt, B. Büchner

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We report on experimental evidence for the occurrence of the long range triplet correlations (LRTC) of the superconducting (SC) condensate in the spin-valve heterostructures CoOx/Fe1/Cu/Fe2/Pb. The LRTC generation in this layer sequence is accompanied by a Tc suppression near the orthogonal mutual orientation of the Fe1 and Fe2 layers’ magnetization. This Tc drop reaches its maximum of 60mK at the Fe2 layer thickness dFe2 = 0.6 nm and falls down when dFe2 is increased. The modification of the Fe/Pb interface by using a thin Cu intermediate layer between Fe and Pb layers reduces the SC transition width without preventing the interaction between Pb and Fe2 layers. The dependence of the SSVE magnitude on Fe1 layer thickness dFe1 reveals maximum of the effect when dFe1 and dFe2 are equal and the dFe2 value is minimal. Using the optimal Fe layers thicknesses and the intermediate Cu layer between Pb and Fe2 layer we realized almost full switching from normal to superconducting state due to SSVE.

Keywords: superconductivity, ferromagnetism, heterostructures, proximity effect

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Authors: A. Apostolopoulou, D. Sygkridou, A. N. Kalarakis, E. Stathatos

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Mesoscopic perovskite solar cells (mp-PSCs) with mesoporous bilayer were fabricated under ambient conditions. The bilayer was formed by capping the mesoporous TiO₂ layer with a layer of In₂O₃. CH₃NH₃I_3-xCl_x mixed halide perovskite was prepared through the one-step method and was used as the light absorber. The mp-PSCs with the composite TiO₂/In₂O₃ mesoporous layer exhibited optimized electrical parameters, compared with the PSCs that employed only a TiO₂ mesoporous layer, with a current density of 23.86 mA/cm², open circuit voltage of 0.863 V, fill factor of 0.6 and a power conversion efficiency of 11.2%. These results indicate that the formation of a proper semiconductor capping layer over the basic TiO₂ mesoporous layer can facilitate the electron transfer, suppress the recombination and subsequently lead to higher charge collection efficiency.

Keywords: ambient conditions, high efficiency solar cells, mesoscopic perovskite solar cells, TiO₂ / In₂O₃ bilayer

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Authors: Xin Zhao

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3D printing is used in creating bone grafts of various architectures by printing materials in a layer-by-layer manner. Traditionally, to make materials printable, heating up or dissolving materials in organic solvents have been used, compromising their capability in loading biomolecules. Photocrosslinkable materials which are initially liquid and printable, and solidified upon light exposure are therefore developed. However, the existing photocrosslinkable materials are either too soft to bear load or non-degradable with potential long-term biocompatibility problems. Here, photocrosslinkable nanocomposite ink is developed composed of poly (lactide-co-propylene glycol-co-lactide) dimethacrylate (PmLnDMA) and hydroxyethyl methacrylate-functionalized hydroxyapatite nanoparticles (nHAMA) mimicking the hairy setae of gecko that can strongly interact with its surroundings to bear high load. Incorporation of nHAMA into PmLnDMA endows the nanocomposite ink with several advantages in (1) improved organic/inorganic interfacial compatibility to increase mechanical strength, (2) readily modulated rheological behaviors, wettability, and biodegradation, (3) enhanced osteoconductivity and osteoinductivity. Moreover, the ink can be rapidly crosslinked upon light exposure, load, and long-term release growth factors, and be printed into 3D bone scaffolds of various shapes and structures according to the patients’ needs. Altogether, this innovation will benefit patients all over the world who suffer from bone fractures, tumors, infections.

Keywords: photocrosslinkable nanocomposite, 3D printing, bone ink, personalized medicine

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Authors: Monette S. De Castro, Veneranda A. Magpantay, Christine B. Adiova, Mark D. Arboleda

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One-hundred-layer chicken farmers were randomly selected and interviewed using structured questionnaires to assess the production system and management practices in layer chicken farms. The respondents belonged to the commercial scale operation. Results showed that the predominant rearing and housing systems were intensive/complete confinement and open-sided, while slatted was the common type of flooring used during the brood-grow period. Dekalb and Lohmann were the common chicken layer strains reared by farmers. The majority of commercial chicken layer farms preferred ready-to-lay (RTL) pullets as their replacement stocks. Selling was the easiest way for farmers to dispose of and utilize poultry manure, while veterinary waste and mortality were disposed of in pits. Biosecurity practices employed by the farmers conformed with the ASEAN Biosecurity Management Manual for Commercial Poultry Farming. Flies and odor were the major problems in most layer farms that are associated with their farm wastes. Therefore, the application of new technologies and husbandry practices through training and actual demonstrations could be implemented to further improve the layer chicken raising in the province.

Keywords: layer chicken farms, marketing, production system, waste management

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Authors: Thomas Adi Purnomo Sidhi

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Nowadays, network is an essential need in almost every part of human daily activities. People now can seamlessly connect to others through the Internet. With advanced technology, our personal data now can be more easily accessed. One of many components we are concerned for delivering the best network is a security issue. This paper is proposing a method that provides more options for security. This research aims to improve network security by focusing on the physical layer which is the first layer of the OSI model. The layer consists of the basic networking hardware transmission technologies of a network. With the use of observation method, the research produces a schematic design for enhancing the network security through the gray code converter.

Keywords: network, network security, grey code, physical layer

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

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Authors: Xinyuan Liu, Xiaojun Jing, Yuan He, Junsheng Mu

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Aspect-based Sentiment Analysis (ABSA) has attracted much attention due to its capacity to determine the sentiment polarity of the certain aspect in a sentence. In previous works, great significance of the interaction between aspect and sentence has been exhibited in ABSA. In consequence, a Multi-Level Attentional Networks (MLAN) is proposed. MLAN consists of four parts: Embedding Layer, Encoding Layer, Multi-Level Attentional (MLA) Layers and Final Prediction Layer. Among these parts, MLA Layers including Aspect Level Attentional (ALA) Layer and Interactive Attentional (ILA) Layer is the innovation of MLAN, whose function is to focus on the important information and obtain multiple levels’ attentional weighted representation of aspect and sentence. In the experiments, MLAN is compared with classical TD-LSTM, MemNet, RAM, ATAE-LSTM, IAN, AOA, LCR-Rot and AEN-GloVe on SemEval 2014 Dataset. The experimental results show that MLAN outperforms those state-of-the-art models greatly. And in case study, the works of ALA Layer and ILA Layer have been proven to be effective and interpretable.

Keywords: deep learning, aspect-based sentiment analysis, attention, natural language processing

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Authors: Angana Bhattacharya, Rakesh Sarkar, Gagan Kumar

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Toroidal resonances, a new class of electromagnetic excitations, demonstrate exceptional properties as compared to electric and magnetic dipolar resonances. The advantage of narrow linewidth in toroidal resonance is utilized in this proposed work, where a bilayer metamaterial (MM) sensor has been designed in the terahertz frequency regime (THz). A toroidal MM geometry in a single layer is first studied. A second identical MM geometry placed on top of the first layer results in the coupling of toroidal excitations, leading to an increase in the quality factor (Q) of the resonance. The sensing capability of the resonance is studied. Further, the dynamic switching from an 'off' stage to an 'on' stage in the bilayer configuration is explored. The ardent study of such toroidal bilayer MMs could provide significant potential in the development of bio-molecular and chemical sensors, switches, and modulators.

Keywords: toroidal resonance, bilayer, metamaterial, terahertz, sensing, switching

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Authors: Soukaina Motia, Nadia El Alami El Hassani, Alassane Diouf, Benachir Bouchikhi, Nezha El Bari

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Parabens are the antimicrobial molecules largely used in cosmetic products as a preservative agent. Among them, the methylparaben (MP) is the most frequently used ingredient in cosmetic preparations. Nevertheless, their potential dangers led to the development of sensible and reliable methods for their determination in environmental samples. Firstly, a sensitive and selective molecular imprinted polymer (MIP) based on screen-printed gold electrode (Au-SPE), assembled on a polymeric layer of carboxylated poly(vinyl-chloride) (PVC-COOH), was developed. After the template removal, the obtained material was able to rebind MP and discriminate it among other interfering species such as glucose, sucrose, and citric acid. The behavior of molecular imprinted sensor was characterized by Cyclic Voltammetry (CV), Differential Pulse Voltammetry (DPV) and Electrochemical Impedance Spectroscopy (EIS) techniques. Then, the biosensor was found to have a linear detection range from 0.1 pg.mL^-1 to 1 ng.mL^-1 and a low limit of detection of 0.12 fg.mL^-1 and 5.18 pg.mL^-1 by DPV and EIS, respectively. For applications, this biosensor was employed to determine MP content in four wastewaters in Meknes city and two cosmetic products (shower gel and shampoo). The operational reproducibility and stability of this biosensor were also studied. Secondly, another MIP biosensor based on tungsten trioxide (WO₃) functionalized by gold nanoparticles (Au-NPs) assembled on a polymeric layer of PVC-COOH was developed. The main goal was to increase the sensitivity of the biosensor. The developed MIP biosensor was successfully applied for the MP determination in wastewater samples and cosmetic products.

Keywords: cosmetic products, methylparaben, molecularly imprinted polymer, wastewater

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Authors: Ahmed Al-Mansour, Qiang Zeng

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Recycling waste plastics in the form of concrete components, i.e. fine aggregates, has been an attractive topic among the society of civil engineers. Not only does the recycling of plastics reduce the overall cost of concrete production, but it also takes part in solving environmental issues. Nevertheless, the incorporation of recycled plastics into concrete results in an increasing reduction in the mechanical properties of concrete as the percentage of replacement of natural aggregates increases. In order to overcome this reduction, Ethylene-vinyl acetate (EVA) was used as an additive in concrete with recycled plastic aggregates. The aim of this additive is to: 1) increase the interfacial interaction at the interfacial transition zone (ITZ) between plastic pellets and cement matrix, and 2) mitigate the loss in mechanical properties. Three different groups of samples (i.e. cubes and prisms) were tested according to the plastics substituting fine aggregates. 5, 10, and 15% of fine aggregates were substituted for recycled plastic pellets, and 2 – 4% of the cement was substituted for EVA that produces a flexible agent when mixed properly with water. Compressive and tensile strength tests were conducted for the mechanical properties, while SEM and X-CT scan were implemented for further investigation of calcium-silicate-hydrate (C–S–H) formation and ITZ analysis. The optimal amount of plastic particles with EVA is suggested to get the most compact and dense matrix structure according to the results of this study.

Keywords: the durability of concrete, ethylene-vinyl acetate (EVA), interfacial transition zone (ITZ), recycled plastics

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Authors: Apolinar Picado, Ronald Solís, Rafael Gamero

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The thin-layer drying characteristics of instant coffee solution were investigated in a laboratory tunnel dryer. Drying experiments were carried out at three temperatures (80, 100 and 120 °C) and an air velocity of 1.2 m/s. Drying experimental data obtained are fitted to six (6) thin-layer drying models using the non-linear least squares regression analysis. The acceptability of the thin-layer drying model has been based on a value of the correlation coefficient that should be close to one, and low values for root mean square error (RMSE) and chi-square (x²). According to this evaluation, the most suitable model for describing drying process of thin-layer instant coffee solution is the Page model. Further, the effective moisture diffusivity and the activation energy were computed employing the drying experimental data. The effective moisture diffusivity values varied from 1.6133 × 10⁻⁹ to 1.6224 × 10⁻⁹ m²/s over the temperature range studied and the activation energy was estimated to be 162.62 J/mol.

Keywords: activation energy, diffusivity, instant coffee, thin-layer models

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Authors: Monisha Isaac

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Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: molecular markers, crop productivity, genetic diversity, genotype

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Authors: Bryan D. Llenarizas, Maria Carla F. Manzano

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The rapid growth of electricity demand has led to a pursuit of alternative energy sources with high power output and not harmful to the environment. The fuel cell is a device that generates electricity via chemical reactions between the fuel and oxidant. Fuel cells have been known for decades, but the development of high-power output and durability was still one of the drawbacks of this energy source. This study investigates the potential of layer-by-layer composite for fuel cell applications. A two-electrode electrochemical cell was used for the galvanostatic electrochemical deposition method to fabricate a Polypyrrole/rGO|Polypyrrole/ZnO layer-by-layer composite material for fuel cell applications. In the synthesis, the first layer comprised 0.1M pyrrole monomer and 1mg of rGO, while the second layer had 0.1M pyrrole monomer and variations of ZnO concentration ranging from 0.08M up to 0.12M. A constant current density of 8mA/cm² was applied for 1 hour in fabricating each layer. Scanning electron microscopy (SEM) for the fabricated LBL material shows a globular surface with white spots. These white spots are the ZnO particles confirmed by energy-dispersive X-ray spectroscopy, indicating a successful deposition of the second layer onto the first layer. The observed surface morphology was consistent for each variation of ZnO concentrations. AC measurements were conducted to obtain the AC resistance of the fabricated film. Results show a decrease in AC resistance as the concentration of ZnO increases.

Keywords: anode, composite material, electropolymerization, fuel cell, galvanostatic, polypyrrole

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Authors: Ferid Hammami

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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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Authors: Alipanah Masoud, Sheihkei Iman

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One day old chicken quality has great deal of contributions in increasing daily weight gain as well as economical productivity of broilers production. On the other hand, eggs are kept in different times in layer hens flocks and subsequently are transported to incubation units. In order to evaluate effects of two factors layer hen age and storage period of eggs on one day old broilers weight gain during feeding, eggs for layer hen gathered on 32 weeks old (young hen) and 74 weeks old (older ones) were used. Storage period for samples was set as 1 and 9 days. Data were analysed in completely randomized design in four replicates by software SAS. Results indicated that one day old broiler chickens from young had less weight gain, although they exhibited higher weight gain during next weeks. At the same time, there was no difference between chickens from eggs stored for nine days and those from stored for one day.

Keywords: egg, chicken, hatchability, layer

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Authors: Partha Sarathi Majee, S. Bhattacharyya

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Migration of a core-shell soft particle under the influence of an external electric field in an electrolyte solution is studied numerically. The soft particle is coated with a positively charged polyelectrolyte layer (PEL) and the rigid core is having a uniform surface charge density. The Darcy-Brinkman extended Navier-Stokes equations are solved for the motion of the ionized fluid, the non-linear Nernst-Planck equations for the ion transport and the Poisson equation for the electric potential. A pressure correction based iterative algorithm is adopted for numerical computations. The effects of convection on double layer polarization (DLP) and diffusion dominated counter ions penetration are investigated for a wide range of Debye layer thickness, PEL fixed surface charge density, and permeability of the PEL. Our results show that when the Debye layer is in order of the particle size, the DLP effect is significant and produces a reduction in electrophoretic mobility. However, the double layer polarization effect is negligible for a thin Debye layer or low permeable cases. The point of zero mobility and the existence of mobility reversal depending on the electrolyte concentration are also presented.

Keywords: debye length, double layer polarization, electrophoresis, mobility reversal, soft particle

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Authors: Ayu Minamizawa, Jae-Ho Kim, Susumu Yonezawa

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Aqueous peroxotitanium acid solution was prepared by the reaction between H₂O₂ solution and TiO₂ fluorinated using F₂ gas. The coating of TiO₂/SiO₂ multilayer on the surface of polycarbonate (PC) resin was carried out step by step using the TEOS solution and aqueous peroxotitanium acid solution. We confirmed each formation of SiO₂ and TiO₂ layer by scanning electron microscopy and energy-dispersive X-ray spectroscopy, and x-ray photoelectron spectroscopy results. The formation of a TiO₂ thin layer on SiO₂ coated on polycarbonate (PC) was carried out at 120 ℃ and for 15 min ~ 3 h with aqueous peroxotitanium acid solution using a hydrothermal synthesis autoclave reactor. The morphology TiO₂ coating layer largely depended on the reaction time, as shown in the results of SEM-EDS analysis. Increasing the reaction times, the TiO₂ layer expanded uniformly. Moreover, the surface fluorination of the SiO₂ layer can promote the formation of the TiO₂ layer on the surface.

Keywords: aqueous peroxotitanium acid solution, photocatalytic activity, polycarbonate, surface fluorination

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Sudhir Kumar Sharma, Ramesh Jagannathan

Abstract:

The interaction of organic and inorganic matrices of biological origin resulting in self-assembled structures with unique properties is well established. The development of such self-assembled nanostructures by synthetic and bio-inspired techniques is an established field of active research. Among bio-materials, nacre, a laminar stack of calcium carbonate nanosheets, which are interleaved with organic material, has long been focused research due to its unique mechanical properties. In this paper, we present the development of nacre-like lamellar structures made up of calcium carbonate via a wet chemical route. We used the binding affinity of carboxylate anions and calcium cations using poly (acrylic) acid (PAA) to lead CaCO₃ crystallization. In these experiments, we selected calcium acetate as the precursor molecule along with PAA (Mw ~ 8000 Da). We found that Ca⁺²/COO⁻ ratio provided a tunable control for the morphology and growth of CaCO₃ nanostructures. Drop casting one such formulation on a silicon substrate followed by calcination resulted in co-planner, molecular sheets of CaCO₃, separated by a spacer layer of carbon. The scope of our process could be expanded to produce unit cell thick molecular sheets of other important inorganic materials.

Keywords: self-assembled structures, bio-inspired materials, calcium carbonate, wet chemical route

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Authors: Mei Hong, Wei Liu, Xuemin Dai, Yanxiong Pan, Xiangling Ji

Abstract:

Polyamic acid (PAA) is the precursor of polyimide (PI) prepared by a two-step method, its molecular weight and molecular weight distribution not only play an important role during the preparation and processing, but also influence the final performance of PI. However, precise characterization on molecular weight of PAA is still a challenge because of the existence of very complicated interactions in the solution system, including the electrostatic interaction, hydrogen bond interaction, dipole-dipole interaction, etc. Thus, it is necessary to establisha suitable strategy which can completely suppress these complex effects and get reasonable data on molecular weight. Herein, the gel permeation chromatography (GPC) coupled with differential refractive index (RI) and multi-angle laser light scattering (MALLS) detectors were applied to measure the molecular weight of (6FDA-DMB) PAA using different mobile phases, LiBr/DMF, LiBr/H3PO4/THF/DMF, LiBr/HAc/THF/DMF, and LiBr/HAc/DMF, respectively. It was found that combination of LiBr with HAc can shield the above-mentioned complex interactions and is more conducive to the separation of PAA than only addition of LiBr in DMF. LiBr/HAc/DMF was employed for the first time as a mild mobile phase to effectively separate PAA and determine its molecular weight. After a series of conditional experiments, 0.02M LiBr/0.2M HAc/DMF was fixed as an optimized mobile phase to measure the relative and absolute molecular weights of (6FDA-DMB) PAA prepared, and the obtained Mw from GPC-MALLS and GPC-RI were 35,300 g/mol and 125,000 g/mol, respectively. Particularly, such a mobile phase is also applicable to other PAA samples with different structures, and the final results on molecular weight are also reproducible.

Keywords: Polyamic acids, Polyelectrolyte effects, Gel permeation chromatography, Mobile phase, Molecular weight

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

Abstract:

In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: J. Gómez, J. Rodriguez, N. Santos, E. Mejía-Ospino

Abstract:

The wettability of the minerals present in a reservoir is a determining property in the recovery factor. One of the strategies proposed to increase recovery is based on altering the wettability of oil reservoir rocks. Approximately 60% of world crude oil reservoirs have sandstone-type host rocks; for that, it is very important to develop efficient methodologies to alter the wettability of these rocks. In this study, the alteration of the wettability of a sandstone rock due to graphene oxide (GO) adsorption was evaluated. The effect of GO concentration, salinity, Ca2+ ions, and pH on interfacial tension and contact angle was determined. The results show that GO adsorption induces significant changes in rock wettability. For high GO concentrations and low salinity, pH proved to be a determining factor in the alteration of wettability. Under certain conditions, surface wettability changes from highly oleophilic (144,8°) to intermediate oil wettability (91,2°).

Keywords: enhanced oil recovery, graphene oxide, interfacial tension, nanofluid, wettability

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Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang

Abstract:

In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.

Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell

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