Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. [Viscosity and thermal conductivity of continuous, or polydisperse mixtures]

Technical Report · Sat Sep 01 00:00:00 EDT 1990

DOI:https://doi.org/10.2172/6765028· OSTI ID:6765028

Murad, S

This progress report covers research carried out during the period September 15, 1987--September 15, 1990. The main emphasis of the work was on dense fluid mixtures, although in some cases work had to be done on pure fluids before we could study mixtures in a meaningful way. A summary of our 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 we were able to conclusively confirm this. (5) We completed a preliminary study of the viscosity of homonuclear diatomics and their mixtures (e.g. N{sub 2}, Cl{sub 2}, etc.). (6) We completed a study of the various flexibility (vibrational) effects, such as bond bending, bond stretching etc., on linear and nonlinear model triatomics. To examine these effects in our preliminary study, we looked at the pressure second virial coefficients.

• Research Organization: Illinois Univ., Chicago, IL (USA). Dept. of Chemical Engineering
• Sponsoring Organization: DOE/ER
• DOE Contract Number: FG02-87ER13769
• OSTI ID: 6765028
• Report Number(s): DOE/ER/13769-3; ON: DE91000262
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
02 PETROLEUM
01 COAL, LIGNITE, AND PEAT
FLUIDS
TRANSPORT
ALGORITHMS
BINARY MIXTURES
CALCULATION METHODS
COMPUTERIZED SIMULATION
EQUATIONS OF MOTION
MIXTURES
MOLECULES
PROGRESS REPORT
THERMAL CONDUCTIVITY
VISCOSITY
DIFFERENTIAL EQUATIONS
DISPERSIONS
DOCUMENT TYPES
EQUATIONS
MATHEMATICAL LOGIC
PARTIAL DIFFERENTIAL EQUATIONS
PHYSICAL PROPERTIES
SIMULATION
THERMODYNAMIC PROPERTIES
400201* - Chemical & Physicochemical Properties
022000 - Petroleum- Transport
Handling
& Storage
013000 - Coal
Lignite
& Peat- Transport
Handling
& Storage