Thermodynamic and transport properties of nitrogen and butane mixtures |
| |
| Authors: | J L RIVERA J ALEJANDRE S K NATH J J DE PABLO |
| |
| Institution: | 1. Departmento de Química , Universidad Autónoma Metropolitana-Iztapalapa , Apdo Postal 55-534, 09340, México, D.F., México;2. Departmento de Química , Universidad Autónoma Metropolitana-Iztapalapa , Apdo Postal 55-534, 09340, México, D.F., México;3. Simulación Molecular Instituto Mexicano del Petróleo, Eje central Lazaro Cárdenas 152 , Apdo. Postal 14-805, 07730, México, D.F., México;4. Molecular Simulations Inc. , 9685 Scranton Road, San Diego, CA, 92121, USA;5. Department of Chemical Engineering , University of Wisconsin-Madison , Madison, WI, 53706-1691, USA |
| |
| Abstract: | A force field has been developed to describe the phase behaviour, interfacial, and transport properties of nitrogen and hydrocarbon mixtures under conditions relevant to those found in the high pressure extraction of oil from underground reservoirs. A Gibbs ensemble Monte Carlo method is used to parametrize intermolecular potentials for the pure components by matching experimental and simulated liquid and vapour coexisting densities. Also the surface tension, diffusion coefficient and shear viscosity of nitrogen and its mixtures with butane have been determined. The latter properties were obtained by canonical molecular dynamics simulations. The diffusion coefficient and shear viscosity were calculated by a Green-Kubo method. Results for pure nitrogen are given for temperatures ranging from 70 K to 110K. For mixtures of nitrogen with butane, results are presented at 339.4 K and 380.2 K. Good agreement is found between the results of simulations and available experimental data. |
| |
| Keywords: | molecular dynamics boundary condition two-phase systems |
|
|
