Physics – Chemical Physics
Scientific paper
1998-03-12
Molec. Phys. 94, 909 (1998)
Physics
Chemical Physics
20 pages, no figures replacement: minor typographical corrections, four references added, in press Molec. Physics 1998
Scientific paper
It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description of the interactions between a solution species and its near-neighbors, i.e., cooperativity and saturation of coordination for strong association. These clusters remain finite even for condensed phases. The simplest theory to which these developments lead is analogous to quasi-chemical theories of cooperative phenomena. The present quasi-chemical theories require additional consideration of packing issues because they don't impose lattice discretizations on the continuous problem. These quasi-chemical theories do not require pair decomposable interaction potential energy models. Since calculations may be required only for moderately sized clusters, we suggest that these quasi-chemical theories could be implemented with computational tools of current electronic structure theory. This can avoid an intermediate step of approximate force field generation.
LaViolette Randall A.
Pratt Lawrence R.
No associations
LandOfFree
Quasi-chemical Theories of Associated Liquids does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Quasi-chemical Theories of Associated Liquids, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quasi-chemical Theories of Associated Liquids will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-558300