Coarse graining of nonbonded degrees of freedom

被引:22
作者
Bock, H. [1 ]
Gubbins, K. E.
Klapp, S. H. L.
机构
[1] Heriot Watt Univ, Dept Chem Engn, Edinburgh EH14 4AS, Midlothian, Scotland
[2] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA
[3] N Carolina State Univ, Ctr High Performance Simulat, Raleigh, NC 27695 USA
[4] Tech Univ Berlin, Inst Theoret Phys, Sekretariat PN 7 1, D-10623 Berlin, Germany
关键词
D O I
10.1103/PhysRevLett.98.267801
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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.
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页数:4
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