scholarly journals Droplet growth during vapor-liquid transition in a 2D Lennard-Jones fluid

2017 ◽  
Vol 146 (2) ◽  
pp. 024503 ◽  
Author(s):  
Jiarul Midya ◽  
Subir K. Das
Keyword(s):  
Droplet Growth ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Vapor Liquid

Development of the trappe force field for ammonia

2010 ◽  
Vol 75 (5) ◽  
pp. 577-591 ◽  
Author(s):  
Ling Zhang ◽  
J. Ilja Siepmann
Keyword(s):  
Dielectric Constant ◽  
Nitrogen Atom ◽  
Force Field ◽  
Electrostatic Interactions ◽  
Hydrogen Atoms ◽  
Site Model ◽  
Lennard Jones ◽  
Hydrogen Position ◽  
Partial Charges ◽  
Vapor Liquid

The transferable potentials for phase equilibria (TraPPE) force field is extended through the development of a non-polarizable five-site ammonia model. In this model, the electrostatic interactions are represented by three positive partial charges placed at the hydrogen position and a compensating partial charge placed on an M site that is located on the C3 molecular axis and displaced from the nitrogen atom toward the hydrogen atoms. The repulsive and dispersive interactions are represented by placing a single Lennard–Jones site at the position of the nitrogen atom. Starting from the five-site model by Impey and Klein (Chem. Phys. Lett. 1984, 104, 579), this work optimizes the Lennard–Jones parameters and the magnitude of the partial charges for three values of the M site displacement. This parameterization is done by fitting to the vapor–liquid coexistence curve of neat ammonia. The accuracy of the three resulting models (differing in the displacement of the M site) is assessed through computation of the binary vapor–liquid equilibria with methane, the structure and the dielectric constant of liquid ammonia. The five-site model with an intermediate displacement of 0.08 Å for the M site yields a much better value for the dielectric constant, whereas differences in the other properties are quite small.

Interpretation of Vapor-Liquid Frequency Shift of CH stretching vibration of chloroform and Fluoroform

1991 ◽  
Vol 46 (1-2) ◽  
pp. 49-59
Author(s):  
Katalin Tóth ◽  
Gabor Jancsó
Keyword(s):  
Frequency Shift ◽  
Temperature Dependence ◽  
Bond Distance ◽  
Dynamics Simulation ◽  
Model Calculations ◽  
Liquid Transition ◽  
Anharmonicity Constant ◽  
Stretching Vibration ◽  
Intermolecular Distances ◽  
Vapor Liquid

AbstractThe change in the frequency of the CH stretching vibration and in its anharmonicity constant, quadratic, cubic and quartic force constants and the equilibrium CH bond distance, on condensation, were investigated by performing model calculations for liquid chloroform and fluoroform. The interactions between the hydrogen atom and the CH oscillator, represented by a Morse potential, and the halogen atoms of its neighbor molecules were described by the sum of Lennard- Jones and Coulomb potential functions employed in molecular dynamics simulation. The calculations were carried out for different molecular arrangements in the liquid and have shown that mainly the size of the halogen atom, consequently the intermolecular distances, govern the direction of the CH vibrational frequency shift and of the change in the anharmonicity constant on the vapor-liquid transition. The pressure and temperature dependence of the CH stretching vibration was also studied for liquid chloroform. While the calculated pressure dependence is in good agreement with that observed, only the direction of the temperature dependence is in accordance with experimental observation.

The gas-liquid transition for 12-6 argon: a grand ensemble Monte Carlo calculation

1980 ◽  
Vol 33 (4) ◽  
pp. 899
Author(s):  
JE Lane ◽  
TH Spurling
Keyword(s):  
Monte Carlo ◽  
Canonical Ensemble ◽  
Monte Carlo Calculation ◽  
Grand Canonical Ensemble ◽  
Previous Calculation ◽  
Ensemble Monte Carlo ◽  
Monte Carlo Calculations ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Grand Canonical

New grand canonical ensemble Monte Carlo calculations of the gas-liquid transition for a Lennard-Jones 12-6 fluid confirm the validity of the previous calculation by Adams.

COMPARISON BETWEEN MOLECULAR DYNAMICS AND MONTE CARLO DESCRIPTIONS OF SOLID–LIQUID PHASE-TRANSITION OF LENNARD–JONES FLUIDS

2010 ◽  
Vol 21 (03) ◽  
pp. 349-363 ◽  
Author(s):  
A. S. MARTINS ◽  
C. X. S. SEIXAS ◽  
L. B. dos SANTOS ◽  
P. R. RIOS
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Evolution ◽  
Liquid Phase Transition ◽  
Monte Carlo Techniques ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Solid Liquid

Molecular dynamics and Monte Carlo techniques are employed for the study of Lennard–Jones fluids near the solid–liquid transition region. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the structural evolution and location of the transition (melting) temperature Tm.

Vapor-liquid transition of the homogeneous electron fluid

1993 ◽  
Vol 47 (12) ◽  
pp. 6911-6917 ◽  
Author(s):  
J. P. Hernandez ◽  
E. Chacón ◽  
G. Navascués
Keyword(s):  
Electron Fluid ◽  
Liquid Transition ◽  
Vapor Liquid
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