عنوان
پدید آورنده
موضوع
رده
کتابخانه
محل استقرار
TL52632
انگلیسی
Molecular Exchange Monte Carlo. a Generalized Method for Identity Exchanges in Grand Canonical Monte Carlo Simulations
[Thesis]
Soroush Barhaghi, Mohammad
Schwiebert, Loren
Wayne State University
2019
95 p.
M.S.
Wayne State University
2019
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.
Chemical engineering
Computational chemistry
Computer science
Soroush Barhaghi, Mohammad
Schwiebert, Loren
Wayne State University
مطالعه متن کتاب p
[Thesis]
276903
a
Y
