Molecular Dynamics Simulation Studies of the Density and Temperature Dependence of Self-diffusion in a Cylindrical Micropore
| Autor: | David Nicholson, T. Demi |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
Self-diffusion
Range (particle radiation) Chemistry General Chemical Engineering Solid-state Thermodynamics General Chemistry Radius Microporous material Condensed Matter Physics Molecular dynamics Modeling and Simulation General Materials Science Diffusion (business) Information Systems Specific gravity |
| Zdroj: | Molecular Simulation. 5:363-381 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927029108022422 |
| Popis: | We report Molecular Dynamics calculations of radial density profiles and self-diffusion coefficients of Lennard-Jones fluids in a cylindrical pore of radius 2σ, for a wide range of temperatures and densities. At n p σ3 = 0.825 the self-diffusion coefficient parallel to the pore walls D ∥∗. follows a monotonic (nearly linear) increase with kT/∊ and is very similar to that of the bulk self-diffusion coefficient D b ∗. At n p σ3 = 0.4 and kT/∊ ≤ 1.0 the curve of D ∥∗ vs. kT/∊ shows a distinct inflection in the region 0.7 ≤ kT/∊ ≤ 0.9 and values of D ∥∗ are much less than D b ∗ decreasing to near solid state values at very low temperatures. At the highest temperature studied, kT/∊ = 2.98, D ∥∗ is almost inversely proportional to density and in a fairly close agreement with that of D b ∗. At KT/∊ = 0.49, D ∥∗ is much smaller than D b ∗. The motion of adsorbate particles normal to the walls is also discussed. |
| Databáze: | OpenAIRE |
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