Coarse graining of nonbonded degrees of freedom
H Bock1, K E Gubbins, S H L Klapp
1Department of Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, United Kingdom. H.Bock@hw.ac.uk
Abstract:
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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