Ontology highlight
ABSTRACT:
SUBMITTER: Bentenitis N
PROVIDER: S-EPMC3141228 | biostudies-literature | 2009 Sep
REPOSITORIES: biostudies-literature
Bentenitis Nikolaos N Cox Nicholas R NR Smith Paul E PE
The journal of physical chemistry. B 20090901 36
A force field has been developed for molecular simulations of methanethiol, dimethyl sulfide, and dimethyl disulfide mixtures. The force field specifically attempts to balance the solvation and self-association of these solutes in solution mixtures with methanol. The force field is based on the Kirkwood-Buff (KB) theory of solutions and is parametrized using the KB integrals obtained from the experimental activity coefficients for the solution mixtures. The transferability of the force field was ...[more]