Weerasinghe Samantha, Smith Paul E
Department of Chemistry, University of Ruhuna, Matara, Sri Lanka.
J Chem Phys. 2004 Aug 1;121(5):2180-6. doi: 10.1063/1.1768938.
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.
本文提出了一种用于模拟氯化胍水溶液的力场。该力场经过参数化处理，以重现作为成分函数的实验密度和柯克伍德-布夫积分。因此，获得了对盐活度的合理描述。该模型在其他性质（如相对介电常数和混合焓）方面也表现良好。
