On the Properties of Methylbenzoate/n-Hexane Mixed Solvents: A Theoretical and Experimental Study
详细信息 查看全文
- 作者：Santiago Aparicio ; Rafael Alcalde ; Marí ; a J. Dá ; vila ; Begoñ ; a Garcí ; a ; José ; M. Leal
- 刊名：Journal of Physical Chemistry B
- 出版年：2008
- 出版时间：April 24, 2008
- 年：2008
- 卷：112
- 期：16
- 页码：5047 - 5057
- 全文大小：1286K
- 年卷期：v.112,no.16(April 24, 2008)
- ISSN：1520-5207
文摘
This paper reports on an experimental and theoretical study of methylbenzoate/n-hexane mixed solvents asa function of pressure and temperature in the whole composition range. We have measured the pressure-volume-temperature (PVT) behavior of these fluids over wide temperature and pressure ranges; from theexperimental data, relevant derived coefficients required for the fluid's characterization were calculated. Thestructure of mixed fluids was analyzed from macroscopic data according to excess and mixing properties.The statistical associating fluid theory (SAFT) and perturbed chain (PC)-SAFT molecularly based equationsof state were used to predict the PVT behavior with model parameters for pure fluids fitted from correlationof available saturation literature data. The results provided by the PC-SAFT equation of state were clearlysuperior. Using the fitted PC-SAFT parameters, the global phase behavior of the mixture was predicted, anda type I pattern was inferred according to the van Konynenburg systematic. The molecular level structurewas studied through classical molecular dynamics simulations in the NPT ensemble using the optimizedpotential for liquid simulations (all atom version) (OPLS-AA) force field. Molecular dynamics provides, onone hand, theoretical values of thermophysical properties, which are compared with the experimental ones tocheck the quality of simulations, and, on the other hand, valuable molecular level structural and dynamicinformation. Based on both macroscopic and microscopic studies, fluid structure was inferred.