Thermodynamic factor of quaternary mixtures from Kirkwood–Buff integration
| Autor: | Jadran Vrabec, Robin Fingerhut, Gerhard Herres |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Physics
010304 chemical physics Factor matrix Biophysics Thermodynamics 010402 general chemistry Condensed Matter Physics 01 natural sciences molecular dynamics 0104 chemical sciences Molecular dynamics thermodynamic factor Factor (programming language) 0103 physical sciences quaternary mixture 541 Physikalische Chemie Lennard-Jones ddc:541 Kirkwood-Buff integration Physical and Theoretical Chemistry Quaternary Molecular Biology computer Massively parallel computer.programming_language |
| Popis: | Expressions for the thermodynamic factor matrix Γ of quaternary mixtures are derived in terms of Kirkwood–Buff integrals and implemented into the massively parallel simulation tool ms2. To assess these expressions, a liquid-like supercritical quaternary Lennard–Jones mixture is sampled throughout its entire composition range, employing molecular dynamics in the canonical ensemble. Good agreement is found between numerical chemical potential derivatives and the results from the present Kirkwood–Buff integral expressions. Moreover, the limits of the thermodynamic factor matrix for pure, binary and ternary subsystems are discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|