Artigo
Monte Carlo simulation of water-tetrahydrofuran mixtures
Registro en:
Journal of Molecular Structure: THEOCHEM, v. 335, n. 1-3, p. 189-195, 1995.
0166-1280
10.1016/0166-1280(94)04000-I
WOS:A1995RE18700026
5208396607953739
Autor
Freitas, Luiz Carlos Gomide
Cordeiro, João Manuel Marques [UNESP]
Resumen
Monte Carlo simulations of water-tetrahydrofuran (THF) mixtures were performed in the isothermal-isobaric ensemble (NPT) at T = 298 K and p = 1 atm. The interaction energy was calculated using the TIP4P model for water and a five-site united atom representation for the THF molecule. The potential energy surfaces for water-THF interactions were obtained by using combining rules and the original potential functions used for pure liquids. Theoretical values obtained for the average interaction energy as a function of concentration are in good agreement with available experimental data. Results from the partitioning of the total interaction energy into water-water, water-THF and THF-THF contributions are presented. These results are useful to distinguish between the quantitative contributions of these molecular interactions to the energetic behavior of the water-THF mixing process. The radial distribution functions for HW-OTHF and OW-OTHF site-site interactions show the salient features of hydrogen-bonded liquids. Comparison of the average number of water-water complexes interacting through hydrogen bonding in water-THF and water-methanol mixtures shows an enhancement of the water-water coordination number in a THF rich environment. © 1995. Departamento de Química Universidade Federal de São Carlos, Caixa Postal 676, 13565-905 São Carlos, SP Departamento de Ciências Faculdade de Engenharia de Ilha Solteira - UNESP, Caixa Postal 31, 15378-000 Ilha Solteira, SP Departamento de Ciências Faculdade de Engenharia de Ilha Solteira - UNESP, Caixa Postal 31, 15378-000 Ilha Solteira, SP