三库系统平衡态的分子Monte Carlo模拟
Simulation of Equilibrated States via Molecular Monte Carlo Method of Systems Connected to 3 Reservoirs
摘要：
大分子和胶体体系中的亚稳结构是非平衡态，其通常具有长的寿命并且导致模拟平衡的困难。为了从长寿命的亚稳态逃逸，我们提出了一种新设计的方法，分子蒙特卡罗模拟系统连接到3个水库：化学势$μ$，压力$P$，和温度$T$。根据Gibbs-Duhem方程针对热力学平衡条件调整这些储层中的一个储层，使得该调整的第三储层不会对相和状态产生不利影响。额外的自由度，即系统体积$V$和颗粒数量$N$，减少了非平衡态的动力学障碍并促进快速平衡。我们表明，全球各向异性的无缺陷的有序结构，如字符串状胶体组装，通过我们的方法获得。
英文摘要：
Metastable structures in macromolecular and colloidal systems are non-equilibrium states that often have long lifetimes and cause difficulties in simulating equilibrium. In order to escape from the long-lived metastable states, we propose a newly devised method, molecular Monte-Carlo simulation of systems connected to 3 reservoirs: chemical potential $μ$, pressure $P$, and temperature $T$. One of these reservoirs is adjusted for the thermodynamic equilibrium condition according to Gibbs-Duhem equation, so that this adjusted 3rd reservoir does not thermodynamically affect phases and states. Additional degrees of freedom, i.e. system volume $V$ and the number of particles $N$, reduce kinetic barriers of non-equilibrium states and facilitate quick equilibration. We show globally-anisotropic defect-free ordered structures, e.g. string-like colloidal assembly, are obtained via our method.
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