ArticleThe journal of physical chemistry letters2024
Explicit Configurational Entropy of Mixing in Molecular Dynamics Simulations.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- From Atomic Interactions to Molecular Miscibility and Philicity: Deciphering Enthalpic Driving Forces.The journal of physical chemistry. A · 2026Article
- Molecular Origins of Philicity: How Atomic Interactions Determine Miscibility and Diffusivity.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Effective Interaction Strength in Simulations of Liquid Mixtures: A Configuration-Dependent Species-Specific Measure of Interaction Enthalpies.The journal of physical chemistry. B · 2025Article
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Authors and funding
3 authors.
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Abstract
The entropy of mixing of a multicomponent system of particles is a simple expression of the molar fractions for the equilibrium state, but its intermediate values for transient (nonequilibrium) states can not be calculated directly from the particle coordinates so far. We propose a simple expression for the configurational entropy of mixing based solely on the set of instantaneous coordinates, which is suitable for the on-the-fly determination of the degree of mixing along a molecular dynamics trajectory. We illustrate the applicability of our scheme with the example of several molecular mixtures that exhibit fast and slow mixing and demixing processes within a molecular dynamics simulation.
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