Quasi-chemical theory with a soft cutoff
- Los Alamos National Laboratory
- TULANE UNIV
- OHIO STATE UNIV
In view of the wide success of molecular quasichemical theory of liquids, this paper develops the soft-cutoff version of that theory. This development allows molecular dynamics simulations to be used for the calculation of solvation free energy, whereas the hard-cutoff version of the theory needs Monte Carlo simulations. This development also shows how fluids composed of molecules with smooth repulsive interactions can be treated analogously to the molecular-field theory of the hard-sphere fluid. In the treatment of liquid water, quasichemical theory with soft-cutoff conditioning does not change the fundamental convergence characteristics of the theory using hard-cutoff conditioning. In fact, hard cutoffs are found here to work better than softer ones in that case.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 960901
- Report Number(s):
- LA-UR-08-06427; LA-UR-08-6427; JCPSA6; TRN: US1002663
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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