Molecular Exchange Monte Carlo. a Generalized Method for Identity Exchanges in Grand Canonical Monte...

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" Molecular Exchange Monte Carlo. a Generalized Method for Identity Exchanges in Grand Canonical Monte Carlo Simulations "
Soroush Barhaghi, Mohammad Schwiebert, Loren

Document Type	:	Latin Dissertation
Language of Document	:	English
Record Number	:	1106650
Doc. No	:	TLpq2407605260
Main Entry	:	Schwiebert, Loren
	:	Soroush Barhaghi, Mohammad
Title & Author	:	Molecular Exchange Monte Carlo. a Generalized Method for Identity Exchanges in Grand Canonical Monte Carlo Simulations\ Soroush Barhaghi, MohammadSchwiebert, Loren
College	:	Wayne State University
Date	:	2019
student score	:	2019
Degree	:	M.S.
Page No	:	95
Abstract	:	A generalized identity exchange algorithm is presented for Monte Carlo simulations in the grand canonical ensemble. The algorithm, referred to as Molecular Exchange Monte Carlo (MEMC), may be applied to multicomponent systems of arbitrary molecular topology, and provides significant enhancements in the sampling of phase space over a wide range of compositions and temperatures. Three different approaches are presented for the insertion of large molecules, and the pros and cons of each method are discussed. The performance of the algorithms is highlighted through grand canonical Monte Carlo histogram-reweighting simulations performed on several systems, including 2,2,4-trimethylpentane+neopentane, butane+perfluorobutane, methane+n-alkanes, and water+impurity. Relative acceptance efficiencies of up to 400 times that of standard configurational-bias Monte Carlo are obtained for molecule transfers.
Subject	:	Chemical engineering
	:	Computational chemistry
	:	Computer science