عنوان
پدید آورنده
موضوع
رده
کتابخانه
محل استقرار
NATIONAL BIBLIOGRAPHY NUMBER
Number
TL52632
LANGUAGE OF THE ITEM
.Language of Text, Soundtrack etc
انگلیسی
TITLE AND STATEMENT OF RESPONSIBILITY
Title Proper
Molecular Exchange Monte Carlo. a Generalized Method for Identity Exchanges in Grand Canonical Monte Carlo Simulations
General Material Designation
[Thesis]
First Statement of Responsibility
Soroush Barhaghi, Mohammad
Subsequent Statement of Responsibility
Schwiebert, Loren
.PUBLICATION, DISTRIBUTION, ETC
Name of Publisher, Distributor, etc.
Wayne State University
Date of Publication, Distribution, etc.
2019
GENERAL NOTES
Text of Note
95 p.
DISSERTATION (THESIS) NOTE
Dissertation or thesis details and type of degree
M.S.
Body granting the degree
Wayne State University
Text preceding or following the note
2019
SUMMARY OR ABSTRACT
Text of Note
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.
UNCONTROLLED SUBJECT TERMS
Subject Term
Chemical engineering
Subject Term
Computational chemistry
Subject Term
Computer science
PERSONAL NAME - PRIMARY RESPONSIBILITY
Soroush Barhaghi, Mohammad
PERSONAL NAME - SECONDARY RESPONSIBILITY
Schwiebert, Loren
CORPORATE BODY NAME - SECONDARY RESPONSIBILITY
Wayne State University
ELECTRONIC LOCATION AND ACCESS
Electronic name
مطالعه متن کتاب p
[Thesis]
276903
a
Y
