A force field for the simulation of aqueous guanidinium chloride solutions is presented. The force field was parametrized to reproduce the experimental density and Kirkwood-Buff integrals as a function of composition. Consequently, a reasonable description of the salt activity is obtained. The model also performs well for other properties such as the relative permittivity and enthalpy of mixing.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.1768938 | DOI Listing |
Publication Analysis
Top Keywords
force field
12
field simulation
8
simulation aqueous
8
aqueous guanidinium
8
guanidinium chloride
8
chloride solutions
8
kirkwood-buff derived
4
derived force
4
solutions force
4
solutions presented
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!