Molecular dynamics simulations of the penetration lengths: Application within the fluctuation theory for diffusion coefficients
| Autor: | Alexander Shapiro, Oleg Olegovich Medvedev, Guillaume Galliero |
|---|---|
| Přispěvatelé: | Thermodynamique et Energétique des fluides complexes (TEFC), Université de Pau et des Pays de l'Adour (UPPA)-TOTAL SA-Centre National de la Recherche Scientifique (CNRS), Transferts, écoulements, fluides, énergétique (TREFLE), Université Sciences et Technologies - Bordeaux 1-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Centre National de la Recherche Scientifique (CNRS), IVC-SEP, Tech. Univ. D |
| Jazyk: | angličtina |
| Rok vydání: | 2005 |
| Předmět: |
Statistics and Probability
Physics Computation [SPI.FLUID]Engineering Sciences [physics]/Reactive fluid environment Binary number 02 engineering and technology Penetration (firestop) 021001 nanoscience & nanotechnology Condensed Matter Physics Molecular dynamics Formalism (philosophy of mathematics) 020401 chemical engineering Statistical physics [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] 0204 chemical engineering 0210 nano-technology |
| Zdroj: | Physica A: Statistical Mechanics and its Applications Physica A: Statistical Mechanics and its Applications, Elsevier, 2005, 350, pp.315-337. ⟨10.1016/j.physa.2004.11.011⟩ |
| ISSN: | 0378-4371 |
| Popis: | International audience; Mutual diffusion in condensed phases is a theoretically and practically important subject of active research. One of the most rigorous and theoretically advanced approaches to the problem is a recently developed approach based on the concept of penetration lengths (Physica A 320 (2003) 211; Physica A 322 (2004) 151). In the current study, a fast molecular dynamics scheme has been developed to determine the values of the penetration lengths in Lennard-Jones binary systems. Results deduced from computations provide a new insight into the concept of penetration lengths. It is shown for four different binary liquid mixtures of non-polar components that computed penetration lengths, for various temperatures and compositions, are consistent with those deduced from experiments in the framework of the formalism of the fluctuation theory. Moreover, the mutual diffusion coefficients obtained from a coupled fluctuation theory and molecular dynamics scheme exhibit consistent trends and average deviations from experimental data around 10-20%. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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