Masters Theses
Abstract
“Liquids confined in nanoscopic geometries are presently of great interest but not well understood. Recent experiments have demonstrated that such liquids possess unique properties not typically found in normal liquids. Existing molecular simulations have some success in reproducing some of the experimental results, but also show limitations facing nanoconfined liquids. This project is aimed at developing a new simulation method that is capable of investigating both static and dynamic properties of nanoconfined liquids and reaches beyond current simulation methods.
An NhPT molecular dynamics (MD) simulation method has been developed, which uses temperature and pressure constraints to specify the thermodynamic state of a confined liquid. Lennard-Jones (LJ) and w-decane liquids confined between two solid surfaces have been studied with this new method. It was found that, under confinement, spherical LJ particles and linear n-decane are induced to form layers parallel to the surfaces. As surface separation is varied, surface density changes in a step-wise fashion, giving rise to configurational transitions that cause oscillatory solvation forces. The solvation forces peak when nanoconfined liquids are well layered and slide to minima as nanoconfined liquids become disordered. The layering phenomenon also affects dynamic properties. Translational diffusivities parallel to the surfaces are found to oscillate out of phase with respect to force oscillations. Specifically, better-layered films having higher film densities exhibit lower translational diffusivities and disordered films having lower film densities allow for higher diffusivities. These results are consistent with experiments and with previous simulation studies”--Abstract, page iii.
Advisor(s)
Wang, Jee-Ching
Committee Member(s)
Sourlas, Dennis
Hale, Barbara N.
Department(s)
Chemical and Biochemical Engineering
Degree Name
M.S. in Chemical Engineering
Publisher
University of Missouri--Rolla
Publication Date
Spring 2002
Pagination
ix, 49 pages
Note about bibliography
Includes bibliographical references (pages 47-48).
Rights
© 2002 Saroja Saroja, All rights reserved.
Document Type
Thesis - Restricted Access
File Type
text
Language
English
Subject Headings
Molecular dynamics -- Simulation methods
Thesis Number
T 8037
Print OCLC #
50195145
Recommended Citation
Saroja, Saroja, "Molecular dynamics simulation of nanoscopically confined systems" (2002). Masters Theses. 2132.
https://scholarsmine.mst.edu/masters_theses/2132
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Comments
There is no page 33 in the manuscript.