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Optimizing Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution
[Image: see text] A technology for optimization of potential parameters from condensed-phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2014
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4306501/ https://www.ncbi.nlm.nih.gov/pubmed/25066823 http://dx.doi.org/10.1021/jp505401m |
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author | Di Pierro, Michele Mugnai, Mauro L. Elber, Ron |
author_facet | Di Pierro, Michele Mugnai, Mauro L. Elber, Ron |
author_sort | Di Pierro, Michele |
collection | PubMed |
description | [Image: see text] A technology for optimization of potential parameters from condensed-phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local minimization scheme, comparing simulated and experimental data. In particular, we show that the Newton trust region protocol allows for more accurate and robust optimization. We apply the newly developed technology to study the liquid mixture of tert-butanol and water. We are able to obtain, after four iterations, the correct phase behavior and accurately predict the value of the Kirkwood Buff (KB) integrals. We further illustrate that a potential that is determined solely by KB information, or the pair correlation function, is not necessarily unique. |
format | Online Article Text |
id | pubmed-4306501 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-43065012015-07-26 Optimizing Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution Di Pierro, Michele Mugnai, Mauro L. Elber, Ron J Phys Chem B [Image: see text] A technology for optimization of potential parameters from condensed-phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local minimization scheme, comparing simulated and experimental data. In particular, we show that the Newton trust region protocol allows for more accurate and robust optimization. We apply the newly developed technology to study the liquid mixture of tert-butanol and water. We are able to obtain, after four iterations, the correct phase behavior and accurately predict the value of the Kirkwood Buff (KB) integrals. We further illustrate that a potential that is determined solely by KB information, or the pair correlation function, is not necessarily unique. American Chemical Society 2014-07-26 2015-01-22 /pmc/articles/PMC4306501/ /pubmed/25066823 http://dx.doi.org/10.1021/jp505401m Text en Copyright © 2014 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
spellingShingle | Di Pierro, Michele Mugnai, Mauro L. Elber, Ron Optimizing Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution |
title | Optimizing
Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution |
title_full | Optimizing
Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution |
title_fullStr | Optimizing
Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution |
title_full_unstemmed | Optimizing
Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution |
title_short | Optimizing
Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution |
title_sort | optimizing
potentials for a liquid mixture: a new force field for a tert-butanol and water solution |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4306501/ https://www.ncbi.nlm.nih.gov/pubmed/25066823 http://dx.doi.org/10.1021/jp505401m |
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