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A Portrait of State-of-the-Art Research at the Technical University of LisbonSimulation and Modeling in Computational Chemistry: A Molecular Portfolio

A Portrait of State-of-the-Art Research at the Technical University of Lisbon: Simulation and... [This communication describes the scientific research work of the author at Centro de Química Estrutural, Instituto Superior Técnico, between 1996 and 2006, in the area of computational methods applied within the framework of statistical mechanics. The first simulation methods to be introduced are those based on Monte Carlo algorithms, namely the extended version of the Gibbs Ensemble Monte Carlo (GEMC) method. Several examples of the application of the method to the study of fluid phase equilibria in model systems are discussed. The rest of the communication is dedicated to Molecular Dynamics techniques and their application to the study of molecular systems. The case of ionic liquids, a class of compounds that attracted in recent years a lot of attention from the scientific and technological communities, is particularly addressed. The diversity of the molecular systems that were studied using computer simulations (and that can be described as the molecular portfolio of the author) is a measure of the growing importance of these methods at the forefront of scientific research] http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png

A Portrait of State-of-the-Art Research at the Technical University of LisbonSimulation and Modeling in Computational Chemistry: A Molecular Portfolio

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Publisher
Springer Netherlands
Copyright
© Springer 2007
ISBN
978-1-4020-5689-5
Pages
121 –135
DOI
10.1007/978-1-4020-5690-1_7
Publisher site
See Chapter on Publisher Site

Abstract

[This communication describes the scientific research work of the author at Centro de Química Estrutural, Instituto Superior Técnico, between 1996 and 2006, in the area of computational methods applied within the framework of statistical mechanics. The first simulation methods to be introduced are those based on Monte Carlo algorithms, namely the extended version of the Gibbs Ensemble Monte Carlo (GEMC) method. Several examples of the application of the method to the study of fluid phase equilibria in model systems are discussed. The rest of the communication is dedicated to Molecular Dynamics techniques and their application to the study of molecular systems. The case of ionic liquids, a class of compounds that attracted in recent years a lot of attention from the scientific and technological communities, is particularly addressed. The diversity of the molecular systems that were studied using computer simulations (and that can be described as the molecular portfolio of the author) is a measure of the growing importance of these methods at the forefront of scientific research]

Published: Jan 1, 2007

Keywords: Computational Chemistry; Statistical Mechanics; Monte Carlo; Molecular Dynamics

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