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Type: Artigo
Title: Efficient free-energy calculations by the simulation of nonequilibrium processes
Author: Koning, Maurice de
Cai, Wei
Antonelli, Alex
Yip, Sidney
Abstract: Along with the impressive progress of computer technology over the past three decades, computational physics has evolved into a dynamic discipline that plays an important role in many different fields. Its contribution has been particularly profound in the areas of condensed-matter physics, chemistry, and materials science, where most problems involve complex many-body systems. In the overwhelming majority of cases it is impossible to obtain analytical solutions to these problems, and numerical techniques are generally the only realistic option. In this column we discuss a particular application of computational physics: the calculation of thermodynamic properties by computer simulation methods. More specifically, we focus on one of the most difficult tasks in this context: the estimation of free energies in problems such as the study of phase transformations in solids and liquids, the influence of lattice defects on the mechanical properties of technological materials, the kinetics of chemical reactions, and proteinfolding mechanisms in biological processes. Because the free energy plays a fundamental role, the development of eficiente and accurate techniques for its calculation has attracted considerable attention during the past 15 years and is still an active field of research. Here we will discuss some general aspects of equilibrium and nonequilibrium approaches to free-energy measurement, and present the reversible-scaling technique, which we have recently developed.
Subject: Tecnologia química
Software de aplicação
Física computacional
Termodinâmica de sistemas em não-equilíbrio
Simulação (Computadores)
Country: Estados Unidos
Editor: Institute of Electrical and Electronics Engineers
Citation: Computing In Science & Engineering. Ieee Computer Soc, v. 2, n. 3, n. 88, n. 96, 2000.
Rights: fechado
Identifier DOI: 10.1109/5992.841802
Date Issue: 2000
Appears in Collections:IFGW - Artigos e Outros Documentos

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