A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions
10.1063/1.1768938
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

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.

Bibliography

Weerasinghe, S., & Smith, P. E. (2004). A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions. The Journal of Chemical Physics, 121(5), 2180–2186.

Authors 2
  1. Samantha Weerasinghe (first)
  2. Paul E. Smith (additional)
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Dates
Type When
Created 21 years, 1 month ago (July 14, 2004, 6:10 p.m.)
Deposited 1 year, 6 months ago (Feb. 6, 2024, 3:36 p.m.)
Indexed 1 year ago (Aug. 7, 2024, 5:14 p.m.)
Issued 21 years ago (Aug. 1, 2004)
Published 21 years ago (Aug. 1, 2004)
Published Print 21 years ago (Aug. 1, 2004)
Funders 0

None

@article{Weerasinghe_2004, title={A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1768938}, DOI={10.1063/1.1768938}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Weerasinghe, Samantha and Smith, Paul E.}, year={2004}, month=aug, pages={2180–2186} }