Physics – Condensed Matter
Scientific paper
Jun 2003
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003jpcm...15.3875s&link_type=abstract
Journal of Physics: Condensed Matter, Volume 15, Issue 23, pp. 3875-3890 (2003).
Physics
Condensed Matter
9
Scientific paper
The focus of this work is the bonded contribution to the intrinsic Helmholtz free energy of molecules. A weighted density approximation (WDA) for this contribution is presented within the interaction site model (ISM) for ring and cage polymers. The resulting density functional theory (ISM/WDA) for these systems is no more complex than theories for a pure simple fluid, and much less complex than density functional approaches that treat the bonding functional exactly. The ISM/WDA bonding functional is much more accurate than either the ISM/HNC or ISM/PY bonding functionals, which are related to the reference interaction-site model (RISM)/HNC and RISM/PY integral equations respectively, for ideal ring polymers. This means that the ISM/WDA functional should generally be more accurate for most 'real' ring or cage polymer systems when any reasonable approximation for the 'excess' contribution to the intrinsic Helmholtz free energy is employed.
No associations
LandOfFree
Weighted density approximation for bonding in molecules: ring and cage polymers 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 Weighted density approximation for bonding in molecules: ring and cage polymers, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Weighted density approximation for bonding in molecules: ring and cage polymers will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-1525812