Monte Carlo simulations at constant chemical potential and pressure

1993 ◽  
Vol 98 (3) ◽  
pp. 2263-2267 ◽  
Author(s):  
John R. Ray ◽  
Ralph J. Wolf
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Chemical Potential

Small-angle scattering from collections of interacting hard ellipsoids of revolution studied by Monte Carlo simulations and other methods of statistical thermodynamics

1999 ◽  
Vol 32 (5) ◽  
pp. 917-923 ◽  
Author(s):  
Bo Sjöberg
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Small Angle ◽  
Chemical Potential ◽  
Compressibility Factor ◽  
Particle Method ◽  
Spherical Particles ◽  
Angle Scattering ◽  
Approximation Formulas ◽  
Experimental Values

Computer simulations using Monte Carlo methods are used to investigate the effects of interparticle correlations on small-angle X-ray and neutron scattering from moderate or highly concentrated systems of ellipsoids of revolution. Both oblate and prolate ellipsoids, of varying eccentricities and concentrations, are considered. The advantage with Monte Carlo simulation is that completely general models, both regarding particle shapes and interaction potentials, can be considered. Equations are also given that relate the nonideal part of the chemical potential, βμni, with the scattering at zero angle,I(0), and the compressibility factor,z. The quantity βμnican be obtained during the Monte Carlo simulations by using Widom's test-particle method. For spherical particles, the simulations are compared with approximation formulas based on the Percus–Yevick equation. A method is also suggested for the calculation of both βμniandzfrom experimental values ofI(0) recorded as a function of concentration.

Depletion and bridging forces in polymer systems: Monte Carlo simulations at constant chemical potential

2000 ◽  
Vol 113 (13) ◽  
pp. 5493 ◽  
Author(s):  
Andrei Broukhno ◽  
Bo Jönsson ◽  
Torbjörn Åkesson ◽  
Pavel N. Vorontsov-Velyaminov
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Chemical Potential ◽  
Polymer Systems

Monte Carlo simulations of the chemical potential of model benzene fluids

1989 ◽  
Vol 53 ◽  
pp. 143-150 ◽  
Author(s):  
R.E. Randelman ◽  
G.S. Crest ◽  
M. Radosz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Chemical Potential

scholarly journals CORROSION INHIBITION PERFOMANCE OF FOUR NATURAL THIAZOLE DERIVATIVES: QUANTUM CHEMICAL AND MONTE CARLO SIMULATION STUDIE

2018 ◽  
Vol 55 (6A) ◽  
pp. 35 ◽  
Author(s):  
Duy Quang Dao
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Chemical Potential ◽  
Energy Gap ◽  
Metallic Surface ◽  
Thiazole Ring ◽  
Thiazole Derivatives ◽  
Adsorption Energies

Some thiazole derivatives: 2-acetyl-thiazole, 2-isobutyl-thiazole, 4-methyl-5-(2-hydroxyethyl)-thiazole, 2,4,5-trimethyl-thiazole used as corrosion inhibitors for iron were calculated at DFT-PBEPBE/6-31+G(d,p) level of theory and by Monte Carlo simulations. Quantum chemical parameters such as EHOMO, ELUMO, and HOMO and LUMO energy gap, chemical potential (m), electronegativity (c), global hardness (h), softness (S), dipole moment and electrophilicity index (w) have been calculated and discussed in detail to evaluate their inhibiting effectiveness. Mulliken-charges distribution and Fukui function were also calculated in order to visualize the reactive sites of the inhibitor molecules. Calculated results show that 2-acetyl-thiazole represents as the most efficient corrosion inhibitor. The –C4=C5– atomic center of thiazole ring demonstrates as the adsorption site in reaction with metallic surface. Corrosion inhibition effectiveness can be classified in decreasing order: ATZ > TMTZ » SFR > ISTZ.  Adsorption energies and interaction configurations of the four thiazole derivatives on Fe (110) were obtained using the Monte Carlo simulations. The results indicate that sulphur and nitrogen atoms as well as π-electronic systems within the thiazole ring aided the interaction between the inhibitor molecules and the Fe surface. All the four thiazole molecules adsorbed in parallel orientations on Fe (110) surface which ensures strong interactions with Fe. The adsorption energies were in accord with the results obtained using quantum chemical calculations. 

The chemical potential of Lennard-Jones associating fluids from osmotic Monte Carlo simulations

1997 ◽  
Vol 92 (6) ◽  
pp. 949-956 ◽  
Author(s):  
PAWEŁ BRYK ◽  
ANDRZEJ PATRYKIEJEW ◽  
OREST PIZIO ◽  
STEFAN SOKOŁOWSKI
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Chemical Potential ◽  
Associating Fluids ◽  
Lennard Jones

scholarly journals Monte Carlo Simulations of Sterol Superlattice Mosaics in Bilayers Yield Simultaneous Agreement with Concentration and Chemical Potential Data

2009 ◽  
Vol 96 (3) ◽  
pp. 160a
Author(s):  
Carl S. Helrich ◽  
Rebecca K. Friesen ◽  
Kathy A. Steiner ◽  
Erwin Sucipto
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Chemical Potential
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