Static and dynamic properties of grafted ring polymer: Molecular dynamics simulation

The static and dynamic properties of a system of end-grafted flexible ring polymer chains grafted to a flat substrate and exposed to a good solvent are studied by using a molecular dynamics method. The monomers are described by a coarse-grained bead-spring model. Varying the grafting density ρ and the degree of polymerization or chain length N, we obtain the density profiles of monomers, study the structural properties of the chain (radius of gyration, bond orientational parameters, etc.), and also present the dynamic characteristics such as chain energy and bond force. Compared with a linear polymer brush, the ring polymer brush exhibits different static and dynamic properties for moderate or short chain length, while it behaves like linear polymer brush in the regime of long chain length.     

Monte Carlo simulation of magnetic nanostructured thin films

Using Monte Carlo simulation, we have compared the magnetic properties between nanostructured thin films and two-dimensional crystalline solids. The dependence of nanostructured properties on the interaction between particles that constitute the nanostructured thin films is also studied. The result shows that the parameters in the interaction potential have an important effect on the properties of nanostructured thin films at the transition temperatures.     

Quartic coupling and its effect on wetting behaviors in nematic liquid crystals

Based on the fact that rubbed groove patterns also affect the anchoring of liquid crystals at substrates,a quartic coupling is included in constructing the surface energy for a liquid crystal cell.The phase diagram and the wetting behaviors of the liquid crystal cell,bounded by surfactant-laden interfaces in a magnetic field perpendicular to the substrate are discussed by taking the quartic coupling into account.The nematic order increases at the surface while it decreases in the bulk as a result of the introduction of quartic substrate-liquid crystal coupling,indicating that the groove anchoring makes the liquid crystal molecules align more orderly near the substrate than away from it.This causes a different wetting behavior:complete wetting.     

钠离子浓度对核小体纤维结构影响的Monte Carlo模拟

通过核小体纤维模型的构建，利用Monto Carlo方法模拟其在各种钠离子浓度的溶液中结构变化的过程.模拟结果显示当溶液的钠离子浓度增大时，核小体由锯齿状结构转变为螺旋状结构.在常温所得到的核小体结构参数与实验结果接近，较好地解释了溶液中的钠离子浓度对核小体纤维结构的影响. 关键词： 核小体纤维 超螺旋结构 Monte Carlo方法 钠离子浓度     

金属纳米结构表面吸附的CO分子在外电场中的相互作用

建立金属纳米颗粒在外电场中的排列结构模型，用经典理论分析纳米结构金属表面上吸附的CO分子在外电场中的相互作用能，包括有效偶极子间的相互作用和与局域电场的相互作用，并讨论和计算了纳米颗粒表面附近的局域电场. 用Monte-Carlo方法进行数值计算和模拟，具体给出纳米颗粒表面CO分子的分布和相互作用能，表明金属表面纳米结构使CO产生凝聚，并使分子相互作用能增加，为解释异常红外吸收效应提供依据. 关键词： 纳米结构金属 吸附分子 相互作用 局域电场     

Theoretical studies and molecular dynamics simulations on ion transport properties in nanochannels and nanopores

Control of ion transport and fluid flow through nanofluidic devices is of primary importance for energy storage and conversion, drug delivery and a wide range of biological processes. Recent development of nanotechnology, synthesis techniques, purification technologies, and experiment have led to rapid advances in simulation and modeling studies on ion transport properties. In this review, the applications of Poisson–Nernst–Plank(PNP) equations in analyzing transport properties are presented. The molecular dynamics(MD) studies of transport properties of ion and fluidic flow through nanofluidic devices are reported as well.     

Aggregation of fullerene(C60) nanoparticle:A molecular-dynamic study

We present the results of molecular dynamics simulations of net positively charged fullerene nanoparticles in salt- free and salt-added solution. The aggregation of fullerene （C60）-like nanoparticle and counterion are studied in detail as a function of temperatures and a finite salt concentration. Our simulations show that the strong conformation changes as temperature changes. The net positively-charged nanoparticles do not repel each other but are condensed under proper temperatures. If salts are added, the aggregated nanoparticles will be disaggregated due to the Debye screening effect.     

Modelling Moran Process with Network Dynamics for the Evolution of Cooperation

We introduce a simple model based on the Moran process with network dynamics. Using pair approximation, the cooperation frequencies at equilibrium states are deduced for general interactions. Three usual social dilemmas are discussed in the framework of our model. It is found that they all have a phase transition at the same value of cost-to-benefit ratio. For the prisoner＇s dilemma game, notably it is exactly the simple rule reported in the literature [Nature 441 （2006） 502]. In our model, the simple rule results from the parent-offspring link. Thus the basic mechanism for cooperation enhancement in network reciprocity is in line with the Hamilton rule of kin selection. Our simulations verify the analysis obtained from pair approximation.     

基于遗传算法的重复囚徒困境博弈策略在复杂网络中的演化

利用遗传算法研究重复囚徒困境博弈策略在复杂网络中的演化.研究结果表明：处于复杂网络中有记忆的个体通过基因的复制、重组、变异和选择能够进化出一种自组织的合作机制.这种合作机制既能够在群体中激发合作行为的产生，加强和维护持续的合作行为，同时又能对背叛的个体进行惩罚和报复，因此能够促使复杂网络中进化出具有很高合作率的群体. 关键词： 复杂网络 遗传算法 进化博弈 合作     

Static and dynamic properties of polymer brush with topological ring structures: Molecular dynamic simulation

By defining a topological constraint value(rn),the static and dynamic properties of a polymer brush composed of moderate or short chains with different topological ring structures are studied using molecular dynamics simulation,and a comparison with those of linear polymer brush is also made.For the center-of-mass height of the ring polymer brush scaled by chain length h~N~v,there is no significant difference of exponent from that of a linear brush in the small topological constraint regime.However,as the topological constraint becomes stronger,one obtains a smaller exponent.It is found that there exists a master scaling power law of the total stretching energy scaled by chain length N for moderate chain length regime,F_(ene)~Np~v,for ring polymer brushes,but with a larger exponent v than 5/6,indicating an influence of topological constraint to the dynamic properties of the system.A topological invariant of free energy scaled by(c)~(5/4) is found.