ArticleJournal of chemical theory and computation2020
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation.
Article in Journal of chemical theory and computation, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Predicting the Self-Diffusion Coefficient of Atmospheric Organic Aerosol Components via Molecular Dynamics Simulations.ACS omega · 2026Article
- Error estimation on the box size correction formula of diffusion coefficient in molecular simulations.Journal of molecular modeling · 2026Article
- Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions.Chemical reviews · 2025Review
- Diffusivity of COJournal of chemical and engineering data · 2024Review
- Diffusion in biological media: a comprehensive numerical-analytical study via surface analysis and diffusivities calculation.Scientific reports · 2024Article
- Interfacial Tensions, Solubilities, and Transport Properties of the HJournal of chemical and engineering data · 2024Article
- Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property.Journal of chemical theory and computation · 2023Article
- A New Force Field for OHThe journal of physical chemistry. B · 2022Article
- Modelling Sorption and Transport of Gases in Polymeric Membranes across Different Scales: A Review.Membranes · 2022Review
- Solubilities and Transport Properties of COThe journal of physical chemistry. B · 2022Article
- Diffusion in multicomponent aqueous alcoholic mixtures.Scientific reports · 2021Article
- Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride.Scientific reports · 2021Article
- Diffusivity ofFluid phase equilibria · 2021Article
- Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method.Nanomaterials (Basel, Switzerland) · 2020Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The system-size dependence of computed mutual diffusion coefficients of multicomponent mixtures is investigated, and a generalized correction term is derived. The generalized finite-size correction term was validated for the ternary molecular mixture chloroform/acetone/methanol as well as 28 ternary LJ systems. It is shown that only the diagonal elements of the Fick matrix show system-size dependency. The finite-size effects of these elements can be corrected by adding the term derived by Yeh and Hummer (
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