Rational molecular dynamics scheme for predicting optimum concentration loading of nano-additive in phase change materials

The present study deals with the diffusion and phase transition behaviour of paraffin reinforced with carbon nano-additives namely graphene oxide (GO) and surface functionalized single walled carbon nanotubes (SWCNT). Bulk disordered systems of paraffin hydrocarbons impregnated with carbon nano-additives have been generated in realistic equilibrium conformations for potential application as latent heat storage systems. Ab initio molecular dynamics(MD) in conjugation with COMPASS forcefield has been implemented using periodic boundary conditions. The proposed scheme allows determination of optimum nano-additive loading for improving thermo-physical properties through analysis of mass, thermal and transport properties; and assists in determination of composite behaviour and related performance from microscopic point of view. It was observed that nanocomposites containing 7.8% surface functionalised SWCNT and 55% GO loading corresponds to best latent heat storage system. The propounded methodology could serve as a by-pass route for economically taxing and iterative experimental procedures required to attain the optimum composition for best performance. The results also hint at the large unexplored potential of ab-initio classical MD techniques for predicting performance of new nanocomposites for potential phase change material applications. (C) 2015 Author(s).

Fingerprinting environmental conditions and related stress using stable isotopic composition of rice (Oryza sativa L.) grain organic matter

Sea level rise (SLR) is a primary factor responsible for inundation of low-lying coastal regions across the world, which in turn governs the agricultural productivity. In this study, rice (Oryza sativa L.) cultivated seasonally in the Kuttanad Wetland, a SLR prone region on the southwest coast of India, were analysed for oxygen, hydrogen and carbon isotopic ratios (delta O-18, delta H-2 and delta C-13) to distinguish the seasonal environmental conditions prevalent during rice cultivation. The region receives high rainfall during the wet season which promotes large supply of fresh water to the local water bodies via the rivers. In contrast, during the dry season reduced river discharge favours sea water incursion which adversely affects the rice cultivation. The water for rice cultivation is derived from regional water bodies that are characterised by seasonal salinity variation which co-varies with the delta O-18 and delta H-2 values. Rice cultivated during the wet and the dry season bears the isotopic imprints of this water. We explored the utility of a mechanistic model to quantify the contribution of two prominent factors, namely relative humidity and source water composition in governing the seasonal variation in oxygen isotopic composition of rice grain OM. delta C-13 values of rice grain OM were used to deduce the stress level by estimating the intrinsic water use efficiency (WUEi) of the crop during the two seasons. 1.3 times higher WUE, was exhibited by the same genotype during the dry season. The approach can be extended to other low lying coastal agro-ecosystems to infer the growth conditions of cultivated crops and can further be utilised for retrieving paleo-environmental information from well preserved archaeological plant remains. (c) 2015 Elsevier Ltd. All rights reserved.

Correlation equations for average deposition rate coefficients of nanoparticles in a cylindrical pore

Nanoparticle deposition behavior observed at the Darcy scale represents an average of the processes occurring at the pore scale. Hence, the effect of various pore-scale parameters on nanoparticle deposition can be understood by studying nanoparticle transport at pore scale and upscaling the results to the Darcy scale. In this work, correlation equations for the deposition rate coefficients of nanoparticles in a cylindrical pore are developed as a function of nine pore-scale parameters: the pore radius, nanoparticle radius, mean flow velocity, solution ionic strength, viscosity, temperature, solution dielectric constant, and nanoparticle and collector surface potentials. Based on dominant processes, the pore space is divided into three different regions, namely, bulk, diffusion, and potential regions. Advection-diffusion equations for nanoparticle transport are prescribed for the bulk and diffusion regions, while the interaction between the diffusion and potential regions is included as a boundary condition. This interaction is modeled as a first-order reversible kinetic adsorption. The expressions for the mass transfer rate coefficients between the diffusion and the potential regions are derived in terms of the interaction energy profile. Among other effects, we account for nanoparticle-collector interaction forces on nanoparticle deposition. The resulting equations are solved numerically for a range of values of pore-scale parameters. The nanoparticle concentration profile obtained for the cylindrical pore is averaged over a moving averaging volume within the pore in order to get the 1-D concentration field. The latter is fitted to the 1-D advection-dispersion equation with an equilibrium or kinetic adsorption model to determine the values of the average deposition rate coefficients. In this study, pore-scale simulations are performed for three values of Peclet number, Pe = 0.05, 5, and 50. We find that under unfavorable conditions, the nanoparticle deposition at pore scale is best described by an equilibrium model at low Peclet numbers (Pe = 0.05) and by a kinetic model at high Peclet numbers (Pe = 50). But, at an intermediate Pe (e.g., near Pe = 5), both equilibrium and kinetic models fit the 1-D concentration field. Correlation equations for the pore-averaged nanoparticle deposition rate coefficients under unfavorable conditions are derived by performing a multiple-linear regression analysis between the estimated deposition rate coefficients for a single pore and various pore-scale parameters. The correlation equations, which follow a power law relation with nine pore-scale parameters, are found to be consistent with the column-scale and pore-scale experimental results, and qualitatively agree with the colloid filtration theory. These equations can be incorporated into pore network models to study the effect of pore-scale parameters on nanoparticle deposition at larger length scales such as Darcy scale.

Targeting human telomeric G-quadruplex DNA with curcumin and its synthesized analogues under molecular crowding conditions

The formation of telomeric G-quadruplexes has been shown to inhibit telomerase activity. Indeed, a number of small molecules capable of p-stacking with G-tetrads have shown the ability to inhibit telomerase activity through the stabilization of G-quadruplexes. Curcumin displays a wide spectrum of medicinal properties ranging from anti-bacterial, anti-viral, anti-protozoal, anti-fungal and anti-inflammatory to anti-cancer activity. We have investigated the interactions of curcumin and its structural analogues with the human telomeric sequence AG(3)(T(2)AG(3))(3) under molecular crowding conditions. Experimental studies indicated the existence of a AG(3)(T(2)AG(3))(3)/curcumin complex with binding affinity of 0.72 x 10(6) M-1 under molecular crowding conditions. The results from UV-visible absorption spectroscopy, a fluorescent TO displacement assay, circular dichroism and molecular docking studies, imply that curcumin and their analogues interact with G-quadruplex DNA via groove binding. While other analogs of curcumin studied here bind to G-quadruplexes in a qualitatively similar manner their affinities are relatively lower in comparison to curcumin. The Knoevenagel condensate, a methoxy-benzylidene derivative of curcumin, also exhibited significant binding to G-quadruplex DNA, although with two times decreased affinity. Our study establishes the potential of curcumin as a promising natural product for G-quadruplex specific ligands.

Targeting human telomeric G-quadruplex DNA with curcumin and its synthesized analogues under molecular crowding conditions

The formation of telomeric G-quadruplexes has been shown to inhibit telomerase activity. Indeed, a number of small molecules capable of p-stacking with G-tetrads have shown the ability to inhibit telomerase activity through the stabilization of G-quadruplexes. Curcumin displays a wide spectrum of medicinal properties ranging from anti-bacterial, anti-viral, anti-protozoal, anti-fungal and anti-inflammatory to anti-cancer activity. We have investigated the interactions of curcumin and its structural analogues with the human telomeric sequence AG(3)(T(2)AG(3))(3) under molecular crowding conditions. Experimental studies indicated the existence of a AG(3)(T(2)AG(3))(3)/curcumin complex with binding affinity of 0.72 x 10(6) M-1 under molecular crowding conditions. The results from UV-visible absorption spectroscopy, a fluorescent TO displacement assay, circular dichroism and molecular docking studies, imply that curcumin and their analogues interact with G-quadruplex DNA via groove binding. While other analogs of curcumin studied here bind to G-quadruplexes in a qualitatively similar manner their affinities are relatively lower in comparison to curcumin. The Knoevenagel condensate, a methoxy-benzylidene derivative of curcumin, also exhibited significant binding to G-quadruplex DNA, although with two times decreased affinity. Our study establishes the potential of curcumin as a promising natural product for G-quadruplex specific ligands.

Corona Degradation of the Polymer Insulator Samples under Different Fog Conditions

Corona discharges resulting from the metal parts of insulators and the line hardware affect the long term performance of the polymeric insulators used for outdoor application and can lead to its eventual failure. The authors previous work, involved in developing a new methodology to evaluate the performance of polymeric shed materials subjected to corona stresses in the presence of natural fog condition, results revealed more surface hydroxylation thereby resulting in more loss of hydropobhicity. With the increase in industrialization, there is an increase in acidic component of the rain as well as the fog (moisture). The present work, reports the effect of acid fog on the corona performance of the polymeric insulators for both AC and DC excitation, interesting results are obtained. A comparison of the experimental investigations revealed that the acidic fog has more effect than that of the normal fog. This fact has been confirmed by physico-chemical analysis like the scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), x-ray photoelectron spectroscopy (XPS) and contact angle measurement. The effect of DC corona is found to be lesser in comparison with the AC; however the hydroxylation induced by the DC corona under the presence of fog is similar with that of AC excitation.

Reconciling results of MOCVD of a CNT composite with equilibrium thermodynamics

Composition and microstructure of the composite films can be tailored by controlling the CVD process parameters if an appropriate model can be suggested for quantitative prediction of growth. This is possible by applying equilibrium thermodynamics. A modification of such standard modeling procedure was required to account for the deposition of a hybrid film comprised of carbon nanotubes (CNTs), metallic iron (Fe), and magnetite (Fe3O4), a composite useful for energy storage. In contrast with such composite nature of the deposits obtained by inert-ambient CVD using Fe(acac)3 as precursor, equilibrium thermodynamic modeling with standard procedure predicts the deposition of only Fe3C and carbon, without any co-deposition of Fe and Fe3O4. A modification of the procedure comprising chemical reasoning is therefore proposed herein, which predicts simultaneous deposition of FeO1-x, Fe3C, Fe3O4 and C. At high temperatures and in a carbon-rich atmosphere, these convert to Fe3O4, Fe and C, in agreement with experimental CVD. Close quantitative agreement between the modified thermodynamic modeling and experiment validates the reliability of the modified procedure. Understanding of the chemical process through thermodynamic modeling provides potential for control of CVD process parameters to achieve desired hybrid growth. (C) 2016 Elsevier B.V. All rights reserved.

Visualization of dust explosion under microgravity conditions

The objective of this work was to apply visualization methods to the experimental study of cornstarch dust-air mixture combustion in a closed vessel volume under microgravity conditions. A dispersion system with a small scale of turbulence was used in the experiments. A gas igniter initiated combustion of the dust-air mixture in the central or top part of the vessel. Flame propagation through the quiescent mixture was recorded by a high-speed video camera. Experiments showed a very irregular flame front and irregular distribution of the regions with local reactions of re-burning behind the flame front. at a later stage of combustion. Heat transfer from the hot combustion products to the walls is shown to have an important role in the combustion development. The maximum pressure and maximum rate of pressure rise were higher for flame propagation from the vessel center than for flame developed from the top pan of the vessel. The reason for smaller increase of the rate of pressure rise, for the flame developed from the top of the vessel. in comparison with that developed from the vessel center, was much faster increase of the contact surface of the combustion gases with the vessel walls. It was found that in dust flames only small part of hear was released at the flame front, the remaining part being released far behind it.

边坡稳定性分析极限平衡法的简化条件

边坡稳定性分析极限平衡法在求解安全系数时,需要对条块间内力引入假定条件或某些平衡条件在求解时得不到满足.分析这些不同的假设条件对于计算结果的影响,建立一个满足极限平衡原理和合理性条件的数值优化模型.引入载荷系数,利用载荷系数与安全系数之间的单调关系,将模型的求解转化为求解一系列线性规划问题,算法中不存在数值收敛问题,且可以求出安全系数的全局最优解.通过对模型各个约束条件的变化来模拟引入的假定条件,以此探讨各种假定条件或静力平衡条件的缺失对计算结果影响及某些常用方法引入的假定条件可能带来的误差.

Magnetron Sputtering Growth of InAs0.3Sb0.7 Films on (100) GaAs Substrates: Strong Effect of Growth Conditions on Film Structure

The growth of highly lattice-mismatched InAs0.3Sb0.7 films on (100) GaAs Substrates by magnetron Sputtering has been investigated and even epitaxial lnAs(0.3)Sb(0.7) films have been successfully obtained. A strong effect of the growth conditions on the film structure was observed, revealing that there was a growth mechanism transition from three-dimensional nucleation growth to epitaxial layer-by-layer growth mode when increasing the substrate temperature. A qualitative explanation for that transition was proposed and the critical conditions for the epitaxial layer-by-layer growth mode were also discussed.

A Study of Composite Beam with Shape Memory Alloy Arbitrarily Embedded under Thermal and Mechanical Loadings

The constitutive relations and kinematic assumptions on the composite beam with shape memory alloy (SMA) arbitrarily embedded are discussed and the results related to the different kinematic assumptions are compared. As the approach of mechanics of materials is to study the composite beam with the SMA layer embedded, the kinematic assumption is vital. In this paper, we systematically study the kinematic assumptions influence on the composite beam deflection and vibration characteristics. Based on the different kinematic assumptions, the equations of equilibrium/motion are different. Here three widely used kinematic assumptions are presented and the equations of equilibrium/motion are derived accordingly. As the three kinematic assumptions change from the simple to the complex one, the governing equations evolve from the linear to the nonlinear ones. For the nonlinear equations of equilibrium, the numerical solution is obtained by using Galerkin discretization method and Newton-Rhapson iteration method. The analysis on the numerical difficulty of using Galerkin method on the post-buckling analysis is presented. For the post-buckling analysis, finite element method is applied to avoid the difficulty due to the singularity occurred in Galerkin method. The natural frequencies of the composite beam with the nonlinear governing equation, which are obtained by directly linearizing the equations and locally linearizing the equations around each equilibrium, are compared. The influences of the SMA layer thickness and the shift from neutral axis on the deflection, buckling and post-buckling are also investigated. This paper presents a very general way to treat thermo-mechanical properties of the composite beam with SMA arbitrarily embedded. The governing equations for each kinematic assumption consist of a third order and a fourth order differential equation with a total of seven boundary conditions. Some previous studies on the SMA layer either ignore the thermal constraint effect or implicitly assume that the SMA is symmetrically embedded. The composite beam with the SMA layer asymmetrically embedded is studied here, in which symmetric embedding is a special case. Based on the different kinematic assumptions, the results are different depending on the deflection magnitude because of the nonlinear hardening effect due to the (large) deflection. And this difference is systematically compared for both the deflection and the natural frequencies. For simple kinematic assumption, the governing equations are linear and analytical solution is available. But as the deflection increases to the large magnitude, the simple kinematic assumption does not really reflect the structural deflection and the complex one must be used. During the systematic comparison of computational results due to the different kinematic assumptions, the application range of the simple kinematic assumption is also evaluated. Besides the equilibrium study of the composite laminate with SMA embedded, the buckling, post-buckling, free and forced vibrations of the composite beam with the different configurations are also studied and compared.

Strain gradient theory with couple stress for crystalline solids

A new phenomenological strain gradient theory for crystalline solid is proposed. It fits within the framework of general couple stress theory and involves a single material length scale Ics. In the present theory three rotational degrees of freedom omega (i) are introduced, which denote part of the material angular displacement theta (i) and are induced accompanying the plastic deformation. omega (i) has no direct dependence upon u(i) while theta = (1 /2) curl u. The strain energy density omega is assumed to consist of two parts: one is a function of the strain tensor epsilon (ij) and the curvature tensor chi (ij), where chi (ij) = omega (i,j); the other is a function of the relative rotation tensor alpha (ij). alpha (ij) = e(ijk) (omega (k) - theta (k)) plays the role of elastic rotation reason The anti-symmetric part of Cauchy stress tau (ij) is only the function of alpha (ij) and alpha (ij) has no effect on the symmetric part of Cauchy stress sigma (ij) and the couple stress m(ij). A minimum potential principle is developed for the strain gradient deformation theory. In the limit of vanishing l(cs), it reduces to the conventional counterparts: J(2) deformation theory. Equilibrium equations, constitutive relations and boundary conditions are given in detail. For simplicity, the elastic relation between the anti-symmetric part of Cauchy stress tau (ij), and alpha (ij) is established and only one elastic constant exists between the two tensors. Combining the same hardening law as that used in previously by other groups, the present theory is used to investigate two typical examples, i.e., thin metallic wire torsion and ultra-thin metallic beam bend, the analytical results agree well with the experiment results. While considering the, stretching gradient, a new hardening law is presented and used to analyze the two typical problems. The flow theory version of the present theory is also given.

The Structure and Evolution of a Two-Dimensional H2/O2/Ar Cellular Detonation

This paper reports on two-dimensional numerical simulation of cellular detonation wave in a / / mixture with low initial pressure using a detailed chemical reaction model and high order WENO scheme. Before the final equilibrium structure is produced, a fairly regular but still non-equilibrium mode is observed during the early stage of structure formation process. The numerically tracked detonation cells show that the cell size always adapts to the channel height such that the cell ratio is fairly independent of the grid sizes and initial and boundary conditions. During the structural evolution in a detonation cell, even as the simulated detonation wave characteristics suggest the presence of an ordinary detonation, the evolving instantaneous detonation state indicates a mainly underdriven state. As a considerable region of the gas mixture in a cell is observed to be ignited by the incident wave and transverse wave, it is further suggested that these two said waves play an essential role in the detonation propagation.

An analysis of collective damage for short fatigue cracks based on equilibrium of crack numerical density

Collective damage of short fatigue cracks was analyzed in the light of equilibrium of crack numerical density. With the estimation of crack growth rate and crack nucleation rate, the solution of the equilibrium equation was studied to reveal the distinct feature of saturation distribution for crack numerical density. The critical time that characterized the transition of short and long-crack regimes was estimated, in which the influences of grain size and grain-boundary obstacle effect were investigated. Furthermore, the total number of cracks and the first order of damage moment were discussed.

A Continuation Method of Parameter Inversion for Non-Equilibrium Convection-Dispersion Equation

Based on the homotopy mapping, a globally convergent method of parameter inversion for non-equilibrium convection-dispersion equations (CDEs) is developed. Moreover, in order to further improve the computational efficiency of the algorithm, a properly smooth function, which is derived from the sigmoid function, is employed to update the homotopy parameter during iteration. Numerical results show the feature of global convergence and high performance of this method. In addition, even the measurement quantities are heavily contaminated by noises, and a good solution can be found.