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Nonprimitive Model Electrolyte Solutions: Comprehensive Data from Monte Carlo Simulations
Journal of Chemical & Engineering Data ( IF 2.6 ) Pub Date : 2020-01-06 , DOI: 10.1021/acs.jced.9b00855
Marc Theiss 1 , Joachim Gross 1
Affiliation  

We report molecular simulation data for the Helmholtz energy, the internal energy, and the constant-volume heat capacity of nonprimitive model electrolyte solutions, that is, mixtures of charged and nonpolarizable dipolar hard spheres. We consider model electrolyte solutions where positively and negatively charged particles and the dipolar solvent particles all have the same hard-sphere diameter. For a range of dimensionless density, 0.05 ≤ ρ* ≤ 1.0, we consider fluids with dimensionless dipole moments up to μ*2 ≤ 4. The dimensionless charge has a range of 25 ≤ q*2 ≤ 150, and the total mole fraction of ions covers a range of 0.002 ≤ x ≤ 0.12.

中文翻译:

非原始模型电解质溶液:蒙特卡洛模拟的综合数据

我们报告了非原始模型电解质溶液的亥姆霍兹能量,内部能量和恒定体积热容量的分子模拟数据,即带电和不可极化的偶极硬球的混合物。我们考虑模型电解质溶液,其中带正电和带负电的粒子以及偶极溶剂粒子都具有相同的硬球直径。对于一个范围量纲密度,0.05≤ρ*≤1.0,我们考虑用无量纲的偶极矩达到μ流体* 2 ≤4.量纲电荷具有范围25≤的q * 2 ≤150,总摩尔分数的离子涵盖了一系列0.002≤ X ≤0.12。
更新日期:2020-01-07
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