Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics
Abstract
The main emphasis was on dense fluid mixtures, although in some cases work had to be done on pure fluids before mixtures could be studied in a meaningful way. A summary of the results is given. (1) An algorithm was developed and used to calculate the viscosity and thermal conductivity of continuous, or polydisperse mixtures with various distributions (e.g. linear, several Gaussian distributions including unsymmetric, etc.) using nonequilibrium molecular dynamics (NEMD). (2) A method was developed to calculate the thermal conductivity of nonspherical (rigid) molecules using NEMD. (3) The NEMD method for thermal conductivity of nonspherical molecules was used to have a careful look at the contributions due to internal rotational degrees of freedom in linear compounds such as chlorine, nitrogen, etc. (4) It has long been speculated that polar fluids exhibit heat induced birefringence, i.e., the molecules will tend to align themselves along the direction of an external heat field. Using nonequilibrium molecular dynamics this was conclusively confirmed. (5) A preliminary study was completed of the viscosity of homonuclear diatomics and their mixtures (e.g. N2, Cl2, etc.). (6) A study was completed of the various flexibility (vibrational) effects, such as bond bending, bond stretching etc., on linear and nonlinear model triatomics. To examine these effects in the preliminary study, the pressure second virial coefficients was examined.
 Publication:

NASA STI/Recon Technical Report N
 Pub Date:
 September 1990
 Bibcode:
 1990STIN...9113654M
 Keywords:

 Algorithms;
 Binary Mixtures;
 Molecular Flow;
 Nonequilibrium Flow;
 Thermal Conductivity;
 Viscous Fluids;
 Computerized Simulation;
 Equations Of Motion;
 Fluid Dynamics;
 Viscosity;
 Fluid Mechanics and Heat Transfer