Graduate Thesis Or Dissertation
 

Simple models for the structure and dynamics of polyatomic fluids

Público Deposited

Conteúdo disponível para baixar

Baixar PDF
https://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/nz8062944

Descriptions

Attribute NameValues
Creator
Abstract
  • Three areas of liquid state theory are considered. First, Monte Carlo computer simulation of a two-dimensional hard disk fluid with an imbedded ellipse was undertaken to determine how a non-spherical molecule affects intermolecular ordering. The elliptical molecule (with axial ratios of 2, 5 and 10) altered the isotropic distribution of the disks only in the region very close to itself. Furthermore, the disk particles tended to arrange themselves along the least-curved portion of the ellipse. The results compared favorably with the scaled particle theory predictions of She and Evans (J. Chem. Phys. 85, 1513 (1986).). Second, the self-diffusion coefficient, velocity autocorrelation function and distribution of collision times for a two-dimensional non-overlapping Lorentz gas were calculated using molecular dynamics simulation. Self - diffusion coefficients were found to agree at all densities with kinetic theory predictions (A. Weijland and J. M. J. van Leeuwen, Physica 38, 35 (1968).) if the radial distribution function was taken into account. The density dependence of the decay of the velocity autocorrelation function was qualitiatively different than that predicted by kinetic theory. Third, dynamics of small alkanes (composed of 4 to 15 methylene units) was investigated using the Rouse-Zimm model, the rotational isomeric state model and Brownian dynamics computer simulation in an effort to understand the chain length dependence of the rate of ring-closure reactions. It was found that the chain length dependence arose primarily from the equilibrium distribution of chain conformations rather than from differences in flexiblity of chains of differing lengths.
Resource Type
Date Available
Date Issued
Degree Level
Degree Name
Degree Field
Degree Grantor
Commencement Year
Advisor
Academic Affiliation
Non-Academic Affiliation
Subject
Declaração de direitos
Publisher
Peer Reviewed
Language
Digitization Specifications
  • File scanned at 300 ppi (Monochrome) using Capture Perfect 3.0.82 on a Canon DR-9080C in PDF format. CVista PdfCompressor 4.0 was used for pdf compression and textual OCR.
Replaces

Relações

Parents:

This work has no parents.

Em Collection:

Itens

Miniatura Título Data de carga Acesso Ações
file details JamesCorinneP1987.pdf 2017-08-16 Público Baixar