Molecular simulation of absolute hydration Gibbs energies of polar compounds

• Type: Article in International Scientific Journal
• Date: 2010

Authors

N. M. Garrido (Author) FEUP; A. J. Queimada (Author) FEUP; M. Jorge (Author) FEUP; I. G. Economou (Author) FEUP; E. A. Macedo (Author) FEUP

Journal

Title: Fluid Phase Equilibria

Vol. 296 No. 2

Pages: 110-115

ISSN: 0378-3812

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 13 Citations

ISI Web of Science

Scopus - 16 Citations

COMPENDEX

Scientific classification

FOS: Engineering and technology > Chemical engineering

Other information

Authenticus ID: P-003-2S5

DOI: 10.1016/j.fluid.2010.02.041

Abstract (EN): In this work, we present simulation-based predictions of the absolute hydration energy for several simple polar molecules with different functional groups, as well as for more complex multifunctional molecules. Our calculations were performed using the thermodynamic integration methodology where electrostatic and non-polar interactions were treated separately, allowing for a stable transition path between the end-points of the integration. An appropriate methodology for the analytical integration of the simulation data was applied. We compare the performance of three popular molecular mechanics force fields: TraPPE. Gromos and OPLS-AA for the description of solute atoms in MSPC/E water. It is observed that these force fields generally perform well for the simpler molecules, but are less accurate when multifunctional molecules are considered.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6