Coarse graining of nonbonded degrees of freedom
Coarse graining of nonbonded degrees of freedom
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DOI：
10.1103/physrevlett.98.267801
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发表时间：
2007-06-29
影响因子：
8.6
通讯作者：
Klapp, S. H. L.
中科院分区：
文献类型：
--
作者：
Bock, H.;Gubbins, K. E.;Klapp, S. H. L.
我们研究了溶液中溶剂分子等非键合颗粒的粗粒化产生的粗粒珠的物理意义。从配分函数开始，我们将 N 粒子流体粗粒化为包含 N-2 个原始粒子加上代表两个剩余粒子的珠子的系统。作为缺乏键合相互作用的直接结果，所产生的有效电势变得独立于珠子坐标，即在热力学极限内的理想气体状。因此，代表非键合分子组装体的粗粒珠子之间以及这些珠子与系统中任何其他物质之间不存在保守力。
We investigate the physical meaning of coarse-grained beads generated by coarse graining of nonbonded particles such as solvent molecules in a solution. Starting from the partition function, we analytically coarse grain an N-particle fluid to a system containing N-2 of the original particles plus a bead representing the two remaining particles. As a direct consequence of the lack of bonding interactions, the resulting effective potential becomes independent of the bead coordinates, i.e., ideal-gas-like, in the thermodynamic limit. Thus, there are no conservative forces between coarse-grained beads representing assemblies of nonbonded molecules nor between these beads and any other species in the system.