Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters.
Molecular dynamics simulations of the dynamic and energetic properties of alkali and halide ions using water-model-specific ion parameters.
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DOI：
10.1021/jp902584c
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发表时间：
2009-10-08
期刊：
影响因子：
--
通讯作者：
Cheatham TE 3rd
中科院分区：
文献类型：
--
作者：
Joung IS;Cheatham TE 3rd
利用分子动力学(MD)和自由能模拟计算了不同水力场和离子力场下碱金属离子和卤化物离子的动力学和能量性质，其中包括我们最近开发的水模型特定离子参数。计算的性质包括活度系数、扩散系数、原子对的停留时间、缔合常数和溶解度。通过这些性质的计算，我们可以评估简单对势模型的有效性和适用范围，并更好地了解它们的局限性。由于极端的计算要求，只计算了模型的一个子集的活动系数。计算结果与实验结果定性吻合。计算了阳离子−阴离子、水−阳离子和水−阴离子之间的扩散系数和停留时间，结果表明，不同的水和离子力场的选择不同。计算的碱性−卤化物盐的溶解度一般低于盐的真实溶解度。然而，对于TIP4PEW和SPC/E水模型特定的离子参数，溶解度都相当好地重现。结果表明：(1)水模型的具体选择对离子力场的可靠性有显著影响。(2)离子与−离子的相互作用对于准确模拟体系的性质，特别是溶解度是非常重要的。(3)与其他离子力场相比，SPC/E和TIP4PEW水模型比离子力场更适合于高盐环境下的离子力场模拟。
The dynamic and energetic properties of the alkali and halide ions were calculated using molecular dynamics (MD) and free energy simulations with various different water and ion force fields including our recently developed water-model-specific ion parameters. The properties calculated were activity coefficients, diffusion coefficients, residence times of atomic pairs, association constants, and solubility. Through calculation of these properties, we can assess the validity and range of applicability of the simple pair potential models and better understand their limitations. Due to extreme computational demands, the activity coefficients were only calculated for a subset of the models. The results qualitatively agree with experiment. Calculated diffusion coefficients and residence times between cation−anion, water−cation, and water−anion showed differences depending on the choice of water and ion force field used. The calculated solubilities of the alkali−halide salts were generally lower than the true solubility of the salts. However, for both the TIP4PEW and SPC/E water-model-specific ion parameters, solubility was reasonably well-reproduced. Finally, the correlations among the various properties led to the following conclusions: (1) The reliability of the ion force fields is significantly affected by the specific choice of water model. (2) Ion−ion interactions are very important to accurately simulate the properties, especially solubility. (3) The SPC/E and TIP4PEW water-model-specific ion force fields are preferred for simulation in high salt environments compared to the other ion force fields.
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影响因子：
3.3
作者：
Koneshan, S;Rasaiah, JC;Lee, SH
通讯作者：
Lee, SH
影响因子：
4.4
作者：
Horn, HW;Swope, WC;Head-Gordon, T
通讯作者：
Head-Gordon, T
影响因子：
4.4
作者：
DANG, LX;GARRETT, BC
通讯作者：
GARRETT, BC
影响因子：
4.4
作者：
JORGENSEN, WL;CHANDRASEKHAR, J;KLEIN, ML
通讯作者：
KLEIN, ML
DOI：
10.1073/pnas.77.1.34
发表时间：
1980-01-01
期刊：
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA-PHYSICAL SCIENCES
影响因子：
--
作者：
FUOSS, RM
通讯作者：
FUOSS, RM