RT Journal Article
T1 Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation
A1 Jiménez Blas, Felipe
AB Monte Carlo simulation and theory are used to calculate excess thermodynamic properties of binary mixturesof Lennard-Jones chains. Chainlike molecules are formed by Lennard-Jones spherical sites that are tangentiallybonded. This molecular model accounts explictly for the most important microscopic features of real chainlikemolecules, such as n-alkanes: repulsive and attractive forces between chemical groups and the connectivityof segments to make up the chain. A version of the statistical associating fluid theory, the so-called Soft-SAFT equation of state, is used to check the theory’s ability to predict this kind of property. Predictions fromthe theory are directly compared to NPT Monte Carlo simulation results obtained in the present work. Theinfluence of segment size, dispersive energy, and chain length on excess properties is studied using simulationand theory, and results are analyzed and discussed. The equation of state is then used to predict the generaltrends of some excess thermodynamic properties of real n-alkane binary mixtures, such as excess volumesand heats. In particular, the temperature and chain-length dependence of these properties is studied. TheSoft-SAFT theory is found to be able to correctly describe the most important features of excess thermodynamicproperties of n-alkane models.
PB American Institute of Physics
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2000
FD 2000
LK http://hdl.handle.net/10272/12110
UL http://hdl.handle.net/10272/12110
LA eng
NO Jiménez Blas, F.: "Excess Thermodynamic Properties of Chainlike Mixtures. 1. Predictions from the Soft−SAFT Equation of State and Molecular Simulation". Journal of Chemical Physics. Vol. 104, n. 39, págs. 9239-9248, (2000). DOI: 10.1021/jp001346z
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026