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Melting line of charged colloids from primitive model simulations

机译:来自原始模型模拟的带电胶体熔解线

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We develop an efficient simulation method to study suspensions of charged spherical colloids using the primitive model.In this model,the colloids and the co- and counterions are represented by charged hard spheres,whereas the solvent is treated as a dielectric continuum.In order to speed up the simulations,we restrict the positions of the particles to a cubic lattice,which allows precalculation of the Coulombic interactions at the beginning of the simulation.Moreover,we use multiparticle cluster moves that make the Monte Carlo sampling more efficient.The simulations are performed in the semigrand canonical ensemble,where the chemical potential of the salt is fixed.Employing our method,we study a system consisting of colloids carrying a charge of 80 elementary charges and monovalent co- and counterions.At the colloid densities of our interest,we show that lattice effects are negligible for sufficiently fine lattices.We determine the fluid-solid melting line in a packing fraction eta-inverse screening length kappa plane and compare it with the melting line of charged colloids predicted by the Yukawa potential of the Derjaguin-Landau-Verwey-Overbeek theory.We find qualitative agreement with the Yukawa results,and we do not find any effects of many-body interactions.We discuss the difficulties involved in the mapping between the primitive model and the Yukawa model at high colloid packing fractions (eta > 0.2).
机译:我们开发了一种有效的模拟方法,使用原始模型研究带电球形胶体的悬浮液。在此模型中,胶体以及共离子和抗衡离子由带电的硬球体表示,而溶剂被视为介电连续体。为了加快仿真速度,我们将粒子的位置限制为立方晶格,从而允许在仿真开始时预先计算库仑相互作用。此外,我们使用多粒子簇移动使蒙特卡洛采样更加有效。在半盛大的规范集合中,盐的化学势是固定的。使用我们的方法,我们研究了一个由带有80个基本电荷的电荷的胶体和一价的共价离子和抗衡离子组成的系统。在我们感兴趣的胶体密度下,我们表明对于足够精细的晶格来说晶格效应可以忽略不计。我们确定堆积分数eta-inv中的流固熔解线ere筛选长度kappa平面,并将其与Derjaguin-Landau-Verwey-Overbeek理论的Yukawa势所预测的带电胶体的熔解线进行比较。我们发现与Yukawa结果在定性上是一致的,我们没有发现许多我们讨论了在高胶体填充分数(eta> 0.2)下原始模型和Yukawa模型之间映射所涉及的困难。

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