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
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References
J. N. Canongia Lopes and D. J. Tildesley, Multiphase equilibria using the Gibbs ensemble Monte Carlo method. Molecular Physics, 92, 187–195, 1997.
J. N. Canongia Lopes, Phase equilibra in binary Lennard-Jones mixtures: phase diagram simulation. Molecular Physics, 96, 1649–1658, 1999.
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J. N. Canongia Lopes and D. J. Tildesley, Three-phase osmotic equilibria using the Gibbs ensemble simulation method. Molecular Physics, 98, 769–772, 2000.
J. N. Canongia Lopes, Microphase separation in mixtures of Lennard-Jones particles. Physical Chemistry Chemical Physics, 4, 949–954, 2002.
J. N. Canongia Lopes, On the classification and representation of ternary phase diagrams: The yin and yang of a T-x approach. Physical Chemistry Chemical Physics, 6, 2314–2319, 2004.
Z. Bacsik, J. N. Canongia Lopes, M. F. C. Gomes, G. Jancsó, J. Mink and A. A. H. Pádua, Solubility isotope effects in aqueous solutions of methane. Journal of Chemical Physics, 116, 10816–10824, 2002.
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J. N. Canongia Lopes, P. Cabral do Couto and M. E. Minas da Piedade, An OPLS-based All-Atom Force Field for Metallocenes, in preparation.
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P. Paulo, J. N. Canongia Lopes and S. B. Costa, A molecular dynamics study of PANAM dendrimers, in preparation.
J. N. Canongia Lopes, J. Deschamps and A. A. H. Pádua, Modeling ionic liquids using a systematic all-atom force field. Journal of Physical Chemistry B, 108, 2038–2047, 2004.
J. N. Canongia Lopes, J. Deschamps and A. A. H. Pádua, Modeling ionic liquids of the 1-alkyl-3-methylimidazolium family using an all-atom force field. R. D. Rogers and K. R. Seddon eds., Ionic Liquids IIIA: Fundamentals, Progress, Challenges, ACS Symposium Series 901, ACS, Washington D. C., U. S. A., 134–149, 2005.
J. N. Canongia Lopes and A. A. H. Pádua, Molecular force field for ionic liquids composed of triflate or bistriflylimide anions. Journal of Physical Chemistry B, 108, 16893–16898, 2004.
J. N. Canongia Lopes and A. A. H. Pádua, Molecular force field for ionic liquids. 3. Monoalkylimidazolium, Phosphonium and Pyridinium Cations; Bromide and Dicyanamide Anions, in preparation.
J. N. Canongia Lopes and A. A. H. Pádua, Nanostructural Organization in Ionic Liquids. Journal of Physical Chemistry B, 110, 3330–3335, 2006.
J. N. Canongia Lopes and A. A. H. Pádua, Using spectroscopic data on imidazolium cation conformations to verify a molecular force field to ionic liquids. Journal of Physical Chemistry B, accepted for publication.
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Canongia Lopes, J.N.A. (2007). Simulation and Modeling in Computational Chemistry: A Molecular Portfolio. In: Pereira, M.S. (eds) A Portrait of State-of-the-Art Research at the Technical University of Lisbon. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-5690-1_7
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DOI: https://doi.org/10.1007/978-1-4020-5690-1_7
Publisher Name: Springer, Dordrecht
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