Computation of the transport coefficients of pure and binary mixtures of dense fluids using molecular dynamics /
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| Other Authors: | , |
| Format: | Thesis Book |
| Language: | English |
| Published: |
1989.
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| Subjects: | |
| Online Access: | Link to OAKTrust copy |
| Abstract: | In this study (N, V, E) molecular dynamics is used to compute the transport coefficients of dense fluids and binary mixtures. The transport properties are self diffusion, D, shear viscosity, n, bulk viscosity, k and thermal conductivity, Λ. The fluids are assumed to be monoatomic, composed of Lennard-Jones 12-6 particles. Thermodynamic state points (T* and p* in reduced Lennard-Jones units) are chosen to correspond to close to the triple point of the pure fluid and along the liquid vapor saturation curves. The state points for the binary mixtures are along an isotherm for different values of concentration and density. The monoatomic gases studies are argon, krypton, neon, and xenon. The mixtures studied are argon/krypton at T=115.77 K, argon/xenon at T=115.77 K and krypton/xenon at T=161.36 K. The kinetic energy is kept constant throughout the simulation. For the binary mixture the mutual diffusion coefficient, in addition to the self diffusion coefficients of the individual species, is calculated. The transport coefficients are determined by integrating the appropriate correlation functions. The correlation functions and their integrals show the statistical uncertainty associated with the determining the transport properties. In general, the binary mixture correlation functions decay as t⁻³/², as in the case of the pure fluids. In addition to the transport coefficients the pressure and total energy which includes the potential and kinetic terms are computed.. |
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| Item Description: | Typescript (photocopy). Vita. "Major subject: Chemistry." |
| Physical Description: | xvii, 151 leaves : illustrations ; 29 cm |
| Bibliography: | Includes bibliographical references. |