Transport properties in mixtures involving carbon dioxide at low and moderate density: test of several intermolecular potential energies and comparison with experiment

It is the purpose of this paper to extract unlike intermolecular potential energies of five carbon dioxide-based binary gas mixtures including CO₂–He, CO₂–Ne, CO₂–Ar, CO₂–Kr, and CO₂–Xe from viscosity data and compare the calculated potentials with other models potential energy reported in literature. Then, dilute transport properties consisting of viscosity, diffusion coefficient, thermal diffusion factor, and thermal conductivity of aforementioned mixtures are calculated from the calculated potential energies and compared with literature data. Rather accurate correlations for the viscosity coefficient of afore-cited mixtures embracing the temperature range 200 K < T < 3273.15 K is reproduced from the present unlike intermolecular potentials energy. Our estimated accuracies for the viscosity are to within ±2%. In addition, the calculated potential energies are used to present smooth correlations for other transport properties. The accuracies of the binary diffusion coefficients are of the order of ±3%. Finally, the unlike interaction energy and the calculated low density viscosity have been employed to calculate high density viscosities using Vesovic–Wakeham method.     

Modifications to the Cauchy–Born rule: Applications in the deformation of single-walled carbon nanotubes

This paper presents a study of the Cauchy–Born (CB) rule as applied to the deformation analysis of single-walled carbon nanotubes (SWNTs) that are modeled as 2-dimensional manifolds. The C–C bond vectors in the SWNT are assumed to deform according to the local deformation gradient as per the CB rule or a modified version thereof. Aspects of the CB rule related to spatial inhomogeneity of the deformation gradient at the atomic scale are investigated in the context of a specific class of extension–twist deformation problems. Analytic expressions are derived for the deformed bond lengths using the standard CB rule as well as modified versions of the standard CB rule. Since the deformation map is conveniently prescribed in this work, it is possible to compare the performance of these deformation rules with the exact solution (i.e. the exact analytic expression for the deformed bond vectors) given directly by the deformation map. This approach provides insights into the CB rule and its possible modifications for use in more complicated deformations where an explicit deformation map is not available. Specifically, it is concluded that in the case of inhomogeneous deformations at the atomic scale for which the CB rule is only approximate (as demonstrated in Section 1 of this paper), the mean value theorem in calculus can be used as a guide to modify the CB rule and construct a more rigorous and accurate atomistic–continuum connection. The deformed bond lengths are used to formulate an enriched continuum hyperelastic strain energy density function based on interatomic potentials (the multi-body Tersoff–Brenner [Tersoff, J., 1988. New empirical approach for the structure and energy of covalent systems. Phys. Rev. B 37, 6991–7000; Brenner, D.W., 1990. Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. Phys. Rev. B 42, 9458–9471] empirical interatomic potential for carbon-carbon bonds is used in this work). The deformation map (and hence the deformation gradient, the bond vectors and the continuum strain energy density) contains certain parameters, some of which are imposed and others determined as a result of energy minimization in the standard variational formulation. Numerical results for kinematic coupling and binding energy per atom are presented in the case of imposed extension and twist deformations on representative chiral, zig-zag and armchair nanotubes using the CB rule and its modifications. These results are compared with the exact solution based on the deformation map which serves as a basis for evaluating the efficacy of these deformation rules. The ideas presented in this paper can also be directly extended to other lattices.     

耦合条件下大脑皮层神经振子群的能量函数

探讨了局部脑皮层网络活动中,耦合条件下的大规模神经振子群的能量消耗与神经信号编码之间的内禀关系,得到了神经元集群在阈下和阈上互相耦合时神经元膜电位变化的函数. 这个能量函数能够精确地再现神经电生理学实验中的EPSP,IPSP,动作电位以及动作电流. 最近功能性核磁共振实验证明了神经信号的编码是与能量的消耗紧密地耦合在一起的,因此研究结果表明利用能量原理研究大脑在神经网络层次上是如何进行编码的这一重大科学问题的讨论是十分有益的. 可以预计得到的能量函数将是生物学神经网络动力学稳定性计算的基础.      

Interaction of a screw dislocation in the interphase layer with the inclusion and matrix

The interaction of a screw dislocation in the interphase layer with the circular inhomogeneity and matrix was dealt with . An efficient method for multiply connected regions was developed by combining the sectionally subholomorphic function theory, Schwatz symmetric principle and Cauchy integral technique. The Hilbert problem of the complex potentials for three material regions was reduced to a functional equation in the complex potential of the interphase layer, resulting in an explicit series solution . By using the present solution the interaction energy and force acting dislocation were evaluated and discussed.     

Effective Molecular Dynamics Model of Ionic Solutions for Large-Scale Calculations

A model of ionic solutions is proposed which can be used to calculate aqueous salt solutions in different nanostructures. The interaction potential of the model includes the Lennard-Jones potential and angularly averaged dipole–dipole and ion–dipole interactions. Lennard-Jones potential parameters for different ions are obtained. Characteristics of aqueous solutions at different salt concentrations are calculated using the molecular dynamics method. It is shown that the calculated values of the hydration shells of ions parameters are in good agreement with the theoretical and experimental data at a salt concentration of 1 mol/kg. The computational scheme used in the calculations is described. It is shown that calculations using the proposed model require less computing resources compared with the standard models of ionic solutions.     

A model for high temperature creep of single crystal superalloys based on nonlocal damage and viscoplastic material behavior

A model for high temperature creep of single crystal superalloys is developed, which includes constitutive laws for nonlocal damage and viscoplasticity. It is based on a variational formulation, employing potentials for free energy, and dissipation originating from plasticity and damage. Evolution equations for plastic strain and damage variables are derived from the well-established minimum principle for the dissipation potential. The model is capable of describing the different stages of creep in a unified way. Plastic deformation in superalloys incorporates the evolution of dislocation densities of the different phases present. It results in a time dependence of the creep rate in primary and secondary creep. Tertiary creep is taken into account by introducing local and nonlocal damage. Herein, the nonlocal one is included in order to model strain localization as well as to remove mesh dependence of finite element calculations. Numerical results and comparisons with experimental data of the single crystal superalloy LEK94 are shown.     

Pair vs many-body potentials: Influence on elastic and plastic behavior in nanoindentation of fcc metals

Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate how realistic the interatomic potentials underlying the simulations have to be in order to describe these complex processes. Specifically we investigate nanoindentation into a Cu single crystal. We compare simulations based on a realistic many-body interaction potential of the embedded-atom-method type with two simple pair potentials, a Lennard-Jones and a Morse potential. We find that qualitatively many aspects of nanoindentation are fairly well reproduced by the simple pair potentials: elastic regime, critical stress and indentation depth for yielding, dependence on the crystal orientation, and even the level of the hardness. The quantitative deficits of the pair potential predictions can be traced back: (i) to the fact that the pair potentials are unable in principle to model the elastic anisotropy of cubic crystals and (ii) as the major drawback of pair potentials we identify the gross underestimation of the stable stacking fault energy. As a consequence these potentials predict the formation of too large dislocation loops, the too rapid expansion of partials, too little cross slip and in consequence a severe overestimation of work hardening.     

A variational approach to coarse graining of equilibrium and non-equilibrium atomistic description at finite temperature

The aim of this paper is the development of equilibrium and non-equilibrium extensions of the quasicontinuum (QC) method. We first use variational mean-field theory and the maximum-entropy (max-ent) formalism for deriving approximate probability distribution and partition functions for the system. The resulting probability distribution depends locally on atomic temperatures defined for every atom and the corresponding thermodynamic potentials are explicit and local in nature. The method requires an interatomic potential as the sole empirical input. Numerical validation is performed by simulating thermal equilibrium properties of selected materials using the Lennard-Jones (LJ) pair potential and the embedded-atom method (EAM) potential and comparing with molecular dynamics results as well as experimental data. The max-ent variational approach is then taken as a basis for developing a three-dimensional non-equilibrium finite-temperature extension of the QC method. This extension is accomplished by coupling the local temperature-dependent free energy furnished by the max-ent approximation scheme to the heat equation in a joint thermo-mechanical variational setting. Results for finite-temperature nanoindentation tests demonstrate the ability of the method to capture non-equilibrium transport properties and differentiate between slow and fast indentation.     

基因芯片纳米力学行为的能量模型

本文利用能量法研究了无标记生物检测中基因芯片的纳米力学行为.首先,在考虑微悬臂梁机械能和基因层静电能、构型熵、渗透能的情况下,借助Strey通过实验得到的双链DNA(dsDNA)自由能的经验势,建立了DNA纳观几何、物理、化学特征以及芯片几何尺寸、宏观力学性能等因素与基因芯片总能量之间的关系.其次,利用能量最小原理预测了Wu实验中基因芯片的纳米挠度响应.数值计算结果与Wu的实验数据比较表明,芯片的弯曲挠度随着DNA链长的增长而增加,且数值结果与实验数据吻合良好;同时四层梁模型和两层梁模型的比较表明,金层和铬层对芯片纳米挠度的影响不可忽略.     

任意挠曲输液管道瞬时变分原理

给出了弹性系统瞬时势能泛函的一般表达式，得到了其关于任意挠曲输液管道的具体表达式，根据瞬时最小势能原理建立了该结构的有限元动力方程，并首次推导出其离心力载荷公式，讨论了管道结构静平衡位置的发散流速的确定，最后，用简单的实验结果对理论分析作了验证。     

Coarse-grained potentials of single-walled carbon nanotubes

We develop the coarse-grained (CG) potentials of single-walled carbon nanotubes (SWCNTs) in CNT bundles and buckypaper for the study of the static and dynamic behaviors. The explicit expressions of the CG stretching, bending and torsion potentials for the nanotubes are obtained by the stick-spiral and the beam models, respectively. The non-bonded CG potentials between two different CG beads are derived from analytical results based on the cohesive energy between two parallel and crossing SWCNTs from the van der Waals interactions. We show that the CG model is applicable to large deformations of complex CNT systems by combining the bonded potentials with non-bonded potentials. Checking against full atom molecular dynamics calculations and our analytical results shows that the present CG potentials have high accuracy. The established CG potentials are used to study the mechanical properties of the CNT bundles and buckypaper efficiently at minor computational cost, which shows great potential for the design of micro- and nanomechanical devices and systems.     

结构动力分析的随机变分原理及随机有限元法

将结构动力系统的参数及激励的随机性直接引入结构的动力泛函变分表达式中，基于瞬时最小势能原理，应用小参数摄动法，建立了随机结构动力分析的随机变分列式及相应的确机有限元法。算例表明，应用此法分析随机结构动力响应，具有程序实施简便，计算效率高的优点。     

An energy localization principle and its application to fast kinetic Monte Carlo simulation of heteroepitaxial growth

Simulation of heteroepitaxial growth using kinetic Monte Carlo (KMC) is often based on rates determined by differences in elastic energy between two configurations. This is computationally challenging due to the long range nature of elastic interactions. A new method is introduced in which the elastic field is updated using a local approximation technique. This involves an iterative method that is applied in a sequence of nested domains until a convergence criteria is satisfied. These localized calculations yield energy differences that are highly accurate despite the fact that the energies themselves are far less accurate: an effect referred to as the principle of energy localization. This is explained using the continuum analogue of the discrete model and error estimates are found. In addition, a rejection algorithm that relies on a computationally inexpensive estimate of hopping rates is used to avoid a substantial fraction of the elastic updates. These techniques are applied to 1+1-dimensional KMC simulations in physically interesting regimes.     

Gas–liquid pressure drop in vertical internally wavy 90° bend

Experiments of air water two-phase flow pressure drop in vertical internally wavy 90° bend have been carried out. The tested bends are flexible and made of stainless steel with inner diameter of 50 mm and various curvature radiuses of 200, 300, 400 and 500 mm. The experiments were performed under the following conditions of two-phase parameters; mass flux from 350 to 750 kg/m² s. Gas quality from 1% to 50% and system pressure from 4 to 7.5 bar. The results demonstrate that the effect of the above-mentioned parameters is very significant at high ranges of mass flow quality. Due to the increasing of two-phase flow resistance, energy dissipations, friction losses and interaction of the two-phases in the vertical internally wavy 90° bend the total pressure drops are perceptible about 2–5 times grater than that in smooth bends. Based on the mass and energy balance as well as the presented experimental results, new empirical correlation has been developed to calculate the two-phase pressure drop and hence the two-phase friction factor of the tested bends. The correlation includes the relevant primary parameter, fit the data well, and is sufficiency accurate for engineering purposes.     

Kinetic theories and mesoscopic models for solutions of nonhomogeneous liquid crystal polymers

We present a systematic derivation of hydrodynamic theories for nonhomogeneous nematic liquid crystal polymers (LCPs) by approximating the molecules as rigid ellipsoids, which can be either uniaxial molecules (spheroids) or biaxial ones. The short range interaction is assumed to be dominated by the excluded volume effect. Additional molecular properties with ellipsoidal molecules, e.g., a dipole–dipole interaction in extended nematics and chiral molecular structure in cholesterics, are accounted for through additional intermolecular potentials. Long-range molecular interaction is implemented through an averaged mean-field potential characterized by interaction functions. The extra elastic stress tensor is calculated using an extended virtual work principle consistent with conservation of angular momentum on the material volume, whereas the extra viscous stress is obtained by Batchelor’s volume averaging method. In the isothermal case, the theories are shown to satisfy the second law of thermodynamics, i.e., they admit positive production of entropy or energy dissipation. In the case of cholesterics, the kinetic theory reduces to the Leslie–Ericksen theory in the limit of weak translational diffusion, weak long range interaction, and weak flow.     

润滑添加剂结构与性能的量子化学研究

用量子化学方法计算了 2种润滑添加剂和铁原子簇的分子轨道指数 ,运用轨道能量近似原则讨论了添加剂与铁原子簇的作用方式 ;以前线电子密度、超离域性指数和原子净电荷作为判据分析了 2种添加剂分子与铁原子簇间键合的强弱、反应性的大小等表征添加剂与金属作用强弱的参数 .研究表明 :3 - ( N,N-二丁基二硫代氨基甲酸基 )丙二酸与铁原子簇的相互作用强于 3 - ( N,N-二丁基二硫代氨基甲酸基 )丙酸与铁原子簇的相互作用 ;运用量子化学计算得到的预测结果与摩擦学试验结果具有良好的一致性     

Iterative technique for circular thin plates on Gibson elastic foundation using modified Vlasov model

In this paper, to investigate the influence of soil inhomogeneity on the bending of circular thin plates on elastic foundations, the static problem of circular thin plates on Gibson elastic foundation is solved using an iterative method based on the modified Vlasov model. On the basis of the principle of minimum potential energy, the governing differential equations and boundary conditions for circular thin plates on modified Vlasov foundation considering the characteristics of Gibson soil are derived. The equations for the attenuation parameter in bending problem are also obtained, and the issue of unknown parameters being difficult to determine is solved using the iterative method. Numerical examples are analyzed and the results are in good agreement with those form other literatures. It proves that the method is practical and accurate. The inhomogeneity of modified Vlasov foundations has some influence on the deformation and internal force behavior of circular thin plates. The effects of various parameters on the bending of circular plates and characteristic parameters of the foundation are discussed. The modified model further enriches and develops the elastic foundations. Relevant conclusions that are meaningful to engineering practice are drawn.     

基于单轴数据决定橡胶类材料多轴刚性化有界超弹性势

指出表征橡胶类材料应变刚化效应的现有超弹性模型涉及应变能无穷发散困难,提出新方法解决该困难。基于对数应变不变量的多轴扩张和多轴匹配步骤,建议直接构造橡胶类材料大变形弹性势的显式直接方法。该方法从单轴应力-应变关系直接得到多轴弹性势,所得结果避免了现有各方法决定待定参数组的复杂数值计算,能够准确描述应变刚性化效应,且给出有界弹性应变能,从而避免了前述发散困难。数值结果表明,从单轴数据所得到的弹性势可同时很好的拟合平面应变拉伸(剪切)数据以及等双轴拉伸数据。     

Discrete element modelling for wheel-soil interaction and the analysis of the effect of gravity

The discrete element method (DEM) is widely seen as one of the more accurate, albeit more computationally demanding approaches for terramechanics modelling. Part of its appeal is its explicit consideration of gravity in the formulation, making it easily applicable to the study of soil in reduced gravity environments. The parallel particles (P²) approach to terramechanics modelling is an alternate approach to traditional DEM that is computationally more efficient at the cost of some assumptions. Thus far, this method has mostly been applied to soil excavation maneuvers. The goal of this work is to implement and validate the P² approach on a single wheel driving over soil in order to evaluate the applicability of the method to the study of wheel-soil interaction. In particular, the work studies how well the method captures the effect of gravity on wheel-soil behaviour. This was done by building a model and first tuning numerical simulation parameters to determine the critical simulation frequency required for stable simulation behaviour and then tuning the physical simulation parameters to obtain physically accurate results. The former were tuned via the convergence of particle settling energy plots for various frequencies. The latter were tuned via comparison to drawbar pull and wheel sinkage data collected from experiments carried out on a single wheel testbed with a martian soil simulant in a reduced gravity environment. Sensitivity of the simulation to model parameters was also analyzed. Simulations produced promising data when compared to experiments as far as predicting experimentally observable trends in drawbar pull and sinkage, but also showed limitations in predicting the exact numerical values of the measured forces.