Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
| Autor: | Jiří Kolafa, Filip Moučka, Ivo Nezbeda, William R. Smith |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Work (thermodynamics)
010304 chemical physics Chemistry General Chemical Engineering Monte Carlo method General Physics and Astronomy Thermodynamics Context (language use) Electrolyte 010402 general chemistry 01 natural sciences 0104 chemical sciences Molecular dynamics 0103 physical sciences Osmotic pressure Osmotic coefficient Physical and Theoretical Chemistry Scaling |
| Zdroj: | Fluid Phase Equilibria. 466:19-30 |
| ISSN: | 0378-3812 |
| DOI: | 10.1016/j.fluid.2018.03.006 |
| Popis: | We review progress in the development and application of molecular simulation methodology to predict the thermodynamic properties of aqueous electrolytes, focussing on work published since our previous review along similar lines [I. Nezbeda, et al., Mol. Phys. 114 (2016) 1665]. We consider such developments in the context of the use of Monte Carlo (MC) or Molecular Dynamics (MD) simulation methodologies using classical force fields. Special attention is paid to the incorporation of charge scaling approaches in the force fields, as well as to the simulation methodology used to compute solubility and osmotic pressure, and the use of the latter quantity to calculate the water activity and osmotic coefficient, and the electrolyte activity coefficient. We emphasize the importance of the statistical analysis of thermodynamic properties obtained from simulation data, and illustrate it with an example analyzing simulation osmotic pressure and electrolyte chemical potential data. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect