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Access Type
WSU Access
Date of Award
January 2019
Degree Type
Thesis
Degree Name
M.S.
Department
Chemical Engineering and Materials Science
First Advisor
Jeffrey . Potoff
Abstract
This work focuses on understanding the effect of system size on the predictions of coexistence properties with grand canonical Monte Carlo simulations (GCMC) using histogram reweighting (HR) method. Saturated liquid and vapor densities, vapor pressures, heats of vaporization and compressibility factor are determined as a function of system size, and the scaling behavior of each property is determined for a number of molecules in alkanes. For using the reweighting method, a generalized calculation is suggested to ensure sufficient overlap neighboring histograms such that reliable estimates of the free energy differences between histograms may be obtained in order to minimize the uncertainty of the calculations.
Using the data generated in this work, one can predict and optimize the system size running in the GCMC simulations for alkane molecules, in order to generate the best possible results for critical and subcritical properties with respect to the number of carbons and size of the molecule. Also, one can use these demonstrations in order to improve the usage of computational resources along with reducing the system size effect, depending on the number and size of the carbons as well as structure and shape of the molecule in running GCMC simulations.
Recommended Citation
Torabifard, Niloofar, "Understanding System Size Effects In Grand Canonical Monte Carlo Simulation" (2019). Wayne State University Theses. 759.
https://digitalcommons.wayne.edu/oa_theses/759