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• W2002398678 abstract "Multicanonical (MUCA) sampling is a powerful approach for simulating large domains of thermodynamic macrostate space that relies on mapping out either the density of states or a free energy of the system as a function of a suitable order parameter. The purpose of this study is to extend and apply to more complex systems the method introduced in a previous paper [M. K. Fenwick and F. A. Escobedo, J. Chem. Phys. 120, 3066 (2004)] that uses Bennett's acceptance ratio method for estimating MUCA free energies. Four types of MUCA schemes are considered according to what order parameter is adopted and how the macrostate space is traversed: a la grand canonical ensemble, a la semigrand canonical ensemble, a la semigrand isothermal-isobaric ensemble, and a la isothermal-isobaric ensemble. Two types of systems are studied, the first is a two-component Lennard-Jones mixture that exhibits a vapor-liquid transition, and the second is a hard-cuboid containing system that exhibits an isotropic-liquid crystalline transition. These systems are simulated with different MUCA schemes and the resulting free-energy profiles are used to determine phase-coexistence conditions. For the Lennard-Jones systems, it is also demonstrated that different types of MUCA simulations can be conveniently performed over different macrostate regions and the results can be subsequently pieced together into a continuous weighting function." @default.
• W2002398678 created "2016-06-24" @default.
• W2002398678 creator A5007667560 @default.
• W2002398678 creator A5070568143 @default.
• W2002398678 date "2005-04-22" @default.
• W2002398678 modified "2023-09-26" @default.
• W2002398678 title "Multicanonical schemes for mapping out free-energy landscapes of single-component and multicomponent systems" @default.
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• W2002398678 doi "https://doi.org/10.1063/1.1884594" @default.
• W2002398678 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15945668" @default.
• W2002398678 hasPublicationYear "2005" @default.
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