A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions

被引：74
|
作者：
Weerasinghe, S [1 ]
Smith, PE
机构：
[1] Univ Ruhuna, Dept Chem, Matara, Sri Lanka
[2] Kansas State Univ, Dept Chem, Manhattan, KS 66506 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 05期
关键词：
D O I：
10.1063/1.1768938
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (C) 2004 American Institute of Physics.
引用
收藏
页码：2180 / 2186
页数：7
相关论文
共 50 条
  • [31] APPLICATION OF THE KIRKWOOD-BUFF THEORY OF SOLUTIONS TO DILUTE SUPERCRITICAL MIXTURES
    COCHRAN, HD
    LEE, LL
    PFUND, DM
    FLUID PHASE EQUILIBRIA, 1987, 34 (2-3) : 219 - 234
  • [32] Kirkwood-Buff Analysis of Liquid Mixtures in an Open Boundary Simulation
    Mukherji, Debashish
    van der Vegt, Nico F. A.
    Kremer, Kurt
    Delle Site, Luigi
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (02) : 375 - 379
  • [33] COMP 177-A Kirkwood-Buff derived force field for small amino acids in water by molecular dynamics simulations
    Gee, Moon Bae
    Smith, Paul E.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236
  • [34] Convergence of Kirkwood-Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations
    Milzetti, Jasmin
    Nayar, Divya
    van der Vegt, Nico F. A.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 122 (21): : 5515 - 5526
  • [35] APPLICATION OF KIRKWOOD-BUFF THEORY OF LIQUID-MIXTURES TO BINARY AQUEOUS-SOLUTIONS OF ALCOHOLS
    PATIL, KJ
    MEHTA, GR
    DHONDGE, SS
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1994, 33 (12): : 1069 - 1074
  • [36] Small-angle neutron scattering and Kirkwood-Buff integral study of aqueous solutions of pyridine
    Almasy, L
    Jancso, G
    JOURNAL OF MOLECULAR LIQUIDS, 2004, 113 (1-3) : 61 - 66
  • [37] Kirkwood-Buff analysis of aqueous N-methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields
    Lin, Bin
    Lopes, Pedro E. M.
    Roux, Benoit
    MacKerell, Alexander D., Jr.
    JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (08):
  • [38] APPLICATION OF THE KIRKWOOD-BUFF THEORY OF SOLUTIONS TO DILUTE SUPERCRITICAL MIXTURES.
    Cochran, Henry D.
    Lee, Lloyd L.
    Pfund, David M.
    1600, (34): : 2 - 3
  • [39] Development and testing of a Kirkwood Buff derived force field for peptides and proteins
    Jiao, Yuanfang
    Chen, Feng
    Smith, Paul E.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [40] BASIC CORRELATIONS AND CALCULATION PRECISION OF KIRKWOOD-BUFF INTEGRALS IN THE THEORY OF SOLUTIONS
    ZAITSEV, AL
    KESSLER, YM
    PETRENKO, VE
    ZHURNAL FIZICHESKOI KHIMII, 1985, 59 (11): : 2728 - 2732
12345