Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
Phys Rev Lett. 2013 Aug 9;111(6):060601. doi: 10.1103/PhysRevLett.111.060601. Epub 2013 Aug 8.
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The nonmatching properties of high- and low-resolution models, however, lead to thermodynamic imbalances between the system's subdomains. Such inhomogeneities can be healed by appropriate compensation forces, whose calculation requires nontrivial iterative procedures. In this work we employ the recently developed Hamiltonian adaptive resolution simulation method to perform Monte Carlo simulations of a binary mixture, and propose an efficient scheme, based on Kirkwood thermodynamic integration, to regulate the thermodynamic balance of multicomponent systems.
复杂的软物质体系可以通过自适应分辨率模拟方法进行有效的研究，该方法可以在模拟域的不同区域同时采用两种分辨率。然而，高低分辨率模型的不匹配特性会导致系统子域之间的热力学不平衡。这种不均匀性可以通过适当的补偿力来修复，而补偿力的计算需要复杂的迭代过程。在这项工作中，我们使用最近开发的哈密顿自适应分辨率模拟方法来进行二元混合物的蒙特卡罗模拟，并提出了一种基于 Kirkwood 热力学积分的有效方案，用于调节多组分系统的热力学平衡。
