Interfacial properties of Lennard-Jones chains by direct simulation and density gradient theory.
We perform a series of molecular dynamics simulations of Lennard-Jones chains systems, up to tetramers, in order to investigate the influence of temperature and chain length on their phase separation and interfacial properties. Simulation results serve as a test to check the accuracy of a statistical associated fluid theory (soft-SAFT) coupled with the density gradient theory. We focus on surface tension and density profiles. The simulations allow us to discuss the success and limitations of the theory and how to estimate the only adjustable parameter, the influence parameter. This parameter is obtained by fitting the surface tension, and then used to obtain the density profiles in a predictive manner. A good agreement is found if the temperature dependence of this parameter is neglected.(c) 2004 American Institute of Physics.
Duque
Daniel
D
Institut de Ciència de Materials de Barcelona, Consejo Superior de Investigaciones Científicas, Campus de la Universitat, Autònoma de Barcelona, 08193 Bellaterra, Spain. dduque@icmab.es
Pàmies
Josep C
JC
Vega
Lourdes F
LF