 1  Author
 Joäo Manuel, Marques Cordeiro, Luiz Carlos, Gomide Freitas  Requires cookie*   Title
 Study of Water and Dimethylformamide Interaction by Computer Simulation    Abstract
 Monte Carlo simulations of waterdimethylformamide (DMF) mixtures were performed in the isothermal and isobaric ensemble at 298.15 K and 1 atm. The intermolecular interaction energy was calculated using the classical 612 LennardJones pairwise potential plus a Coulomb term. The TIP4P model was used for simulating water molecules, and a sixsite model previously optimised by us was used to represent DMF. The potential energy for the waterDMF interaction was obtained via standard geometric combining rules using the original potential parameters for the pure liquids. The radial distribution functions calculated for waterDMF mixtures show well characterised hydrogen bonds between the oxygen site of DMF and hydrogen of water. A structureless correlation curve was observed for the interaction between the hydrogen site of the carbonyl group and the oxygen site of water. Hydration effects on the stabilisation of the DMF molecule in aqueous solution have been investigated using statistical perturbation theory. The results show that energetic changes involved in the hydration process are not strong enough to stabilise another configuration of DMF than the planar one.   
Reference
 Z. Naturforsch. 54a, 110—116 (1999)   
Published
 1999   
Keywords
 Monte Carlo Simulation, Solvent Effects, Statistical Perturbation Theory, Hydration of Peptides   
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