FLUCTUATING CHARGE FORCE-FIELDS FOR AQUEOUS-SOLUTIONS

Authors
RICK SW STUART SJ BADER JS BERNE BJ
Citation
Sw. Rick et al., FLUCTUATING CHARGE FORCE-FIELDS FOR AQUEOUS-SOLUTIONS, Journal of molecular liquids, 65-6, 1995, pp. 31-40
Citations number
34
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Journal of molecular liquids → ACNP
ISSN journal
01677322
Volume
65-6
Year of publication
1995
Pages
31 - 40
Database
ISI
SICI code
0167-7322(1995)65-6:<31:FCFFA>2.0.ZU;2-0
Abstract
A new molecular dynamics model in which the point charges on atomic si tes are allowed to fluctuate in response to the environment has been d eveloped in a previous work (J. Chem. Phys., 101:6151 (1994)). The mod el and its application to liquid water are briefly reviewed. Various p roperties of the model are calculated, with emphasis on the bonding ch aracteristics. The water model is also used to investigate the aqueous solvation of formaldehyde.