Influence of polar interactions on the thermodynamic properties of fluids from molecular dynamics


R. Sadus1

1Swinburne University of Technology, Australia

Keywords: molecular dynamics
property: thermodynamics
material: polar fluids

The influence of dipole, quadraople and dipole-quadrapole interactions on the thermodynamic properties of fluids is investigated systematically using Molecular dynamic simulations. Results are reported for the influence of these polar interactions on the pressure, energy, isothermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, Joule-Thomson coefficient and speed of sound of the Gaussian Core Model for a wide range of state points. These properties were obtained using the treatment of Lustig [1] and Meier and Kabelac [2][ whereby thermodynamic state variables are expressible in terms of phase-space functions determined directly from molecular-dynamics simulations. The results show that the systematic influence of polar interactions on the thermodynamic properties of fluids. The influence on some thermodynamic properties is very pronounced at slightly supercritical temperatures. Varying the polarity of the fluid results in a maximum in the constant pressure heat capacity.

References
  1. R. Lustig, J. Chem. Phys. 100, 3048 (1994)

  2. K. Meier and S. Kabelac, Chem. Phys. 124, 064104 (2006)]

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