Coarse graining of nonbonded degrees of freedom.
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.
Department of Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, United Kingdom. H.Bock@hw.ac.uk
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Bock
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Gubbins
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Klapp
D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D005583:Fourier Analysis; D008954:Models, Biological; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
D012997:Solvents