Document Detail


Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models.
MedLine Citation:
PMID:  25042536     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Molecular dynamics (MD) simulations associated with the thermodynamic integration (TI) scheme and the polarizable continuum model (PCM) in combination with the SMD solvation model were used to study the hydration free energy of the homologous series of polyols, CnHn+2(OH)n (1 ≤ n ≤ 7). Both solvation models predict a nonlinear behavior for the hydration free energy with the increase of the number of hydroxyl groups. This study also indicates that there is a sizable solute polarization in aqueous solution and that the inclusion of the polarization effect is important for a reliable description of the free energy differences considered here.
Authors:
Thaciana Malaspina; Leonardo M Abreu; Tertius L Fonseca; Eudes Fileti
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-7-21
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2014 Jul 
Date Detail:
Created Date:  2014-7-21     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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