Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations
Author:
Affiliation:
1. COMP Centre of Excellence in Computational Nanoscience, Department of Applied Physics, Aalto University, Espoo, Finland
2. Department of Electrical Engineering and Automation, Aalto University, Espoo, Finland
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4973001
Reference33 articles.
1. The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids
2. Thermodynamics and quantum corrections from molecular dynamics for liquid water
3. Rapid determination of entropy and free energy of mixtures from molecular dynamics simulations with the two-phase thermodynamic model
4. Hydrophobic Segregation, Phase Transitions and the Anomalous Thermodynamics of Water/Methanol Mixtures
5. Development and testing of a general amber force field
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