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Monte Carlo simulation of supercritical solutions in the grand canonical ensemble

Conference · · Journal of Supercritical Fluids
 [1];  [1];  [2]
  1. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
  2. University of Tennessee, Knoxville, TN (United States)
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Molecular simulations have been undertaken of pure, repulsive, and attractive supercritical Lennard-Jones solutions using the Monte Carlo technique in the grand canonical ensemble for the same systems and states used in a previous study by the molecular dynamics technique in the canonical ensemble. The pure supercritical fluid exhibited structure which differed somewhat between the canonical and grand canonical simulations at distances of three or four diameters from a central particle. The grand canonical simulation was shown to have chemical potential in agreement with the calculations from the equation of state and to be thermodynamically consistent. Simulations of the repulsive mixture in the grand canonical ensemble were characterized by substantial statistical scatter so that the special capabilities of the grand canonical simulation -- fluctuation analysis and thermodynamic consistency testing -- could not be employed. The attractive supercritical mixture studied previously was found to be within the two-phase region when studied in the grand canonical ensemble. The only previous simulation of mixtures in the grand canonical ensemble did not attempt to apply the fluctuation analysis or the thermodynamic consistency test; so, the negative results of this work are new.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); University of Tennessee, Knoxville, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
AC05-84OR21400
OSTI ID:
5974036
Report Number(s):
CONF-9105137--2; ON: DE91009152
Journal Information:
Journal of Supercritical Fluids, Journal Name: Journal of Supercritical Fluids Journal Issue: 4 Vol. 4; ISSN 0896-8446
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

References (7)

Solute–solvent interactions in infinitely dilute supercritical mixtures: A molecular dynamics investigation journal December 1989
Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid journal January 1975
Calculation of infinite‐dilution partial molar properties by computer simulation journal December 1988
Simulation of supercritical water and of supercritical aqueous solutions journal April 1991
Equation of state for the Lennard-Jones fluid journal May 1979
Computer simulation methods for the calculation of solubility in supercritical extraction systems journal March 1987
Grand Canonical Monte Carlo Simulation for Solubility Calculation in Supercritical Extraction journal January 1989

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640410* -- Fluid Physics-- General Fluid Dynamics
657002 -- Theoretical & Mathematical Physics-- Classical & Quantum Mechanics
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Canonical Ensemble
DIFFERENTIAL EQUATIONS
DISPERSIONS
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
FLUIDS
GASES
LENNARD-JONES POTENTIAL
MIXTURES
MONTE CARLO METHOD
Molecular Simulations
Monte Carlo Technique
NEON
NONMETALS
PHASE STUDIES
POTENTIALS
RARE GASES
SOLVENT PROPERTIES
SUPERCRITICAL STATE
THERMODYNAMICS
XENON