An Application of Flory-Huggins Lattice Theory Through Molecular Simulation

1992 ◽  
Vol 278 ◽  
Author(s):  
Cun Feng Fan
Keyword(s):  
Monte Carlo ◽  
Binary Mixture ◽  
Temperature Dependence ◽  
Coordination Number ◽  
Interaction Parameter ◽  
Lattice Theory ◽  
Excluded Volume ◽  
Heat Of Mixing ◽  
Fundamental Parameters ◽  
Pairwise Interactions

AbstractFundamental parameters in the Flory-Huggins theory of binary mixture, including the heat of mixing associated with pairwise interactions ( Δw12) and the coordination number, z, are calculated through molecular simulations. The pair energies (w11, w22, w12) are obtained by averaging a large number of configurations generated by a Monte Carlo approach which includes the constraints associated with excluded volume. The temperature dependence of the interaction parameter X is obtained from this study.

TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O + HCl ⇌ OH + Cl REACTION

2013 ◽  
Vol 12 (04) ◽  
pp. 1350026 ◽  
Author(s):  
MARCIN BUCHOWIECKI
Keyword(s):  
Monte Carlo ◽  
Temperature Dependence ◽  
Equilibrium Constant ◽  
Path Integral ◽  
Thermodynamic Integration ◽  
Partition Functions ◽  
Integration Path ◽  
Path Integral Monte Carlo

The thermodynamic integration/path integral Monte Carlo (TI/PIMC) method of calculating the temperature dependence of the equilibrium constant quantum mechanically is applied to O + HCl ⇌ OH + Cl reaction. The method is based upon PIMC simulations for energies of the reactants and the products and subsequently on thermodynamic integration for the ratios of partition functions. PIMC calculations are performed with the primitive approximation (PA) and the Takahashi–Imada approximation (TIA).

scholarly journals Monte Carlo Calculations of the Radial Distribution Functions for a Proton?Electron Plasma

1965 ◽  
Vol 18 (2) ◽  
pp. 119 ◽  
Author(s):  
AA Barker
Keyword(s):  
Monte Carlo ◽  
Crystal Lattice ◽  
Radial Distribution ◽  
Lattice Theory ◽  
Electron Plasma ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Monte Carlo Calculations ◽  
Wide Range ◽  
General Method

A general method is presented for computation of radial distribution functions for plasmas over a wide range of temperatures and densities. The method uses the Monte Carlo technique applied by Wood and Parker, and extends this to long-range forces using results borrowed from crystal lattice theory. The approach is then used to calculate the radial distribution functions for a proton-electron plasma of density 1018 electrons/cm3 at a temperature of 104 OK. The results show the usefulness of the method if sufficient computing facilities are available.

Monte Carlo simulation of a binary mixture on the surface of a sphere: lateral phase transition and pattern formation

2010 ◽  
Vol 108 (10) ◽  
pp. 1329-1335 ◽  
Author(s):  
Ariel G. Meyra ◽  
Guillermo J. Zarragoicoechea ◽  
Victor A. Kuz
Keyword(s):  
Phase Transition ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Pattern Formation ◽  
Binary Mixture

Lattice theory of solvation in macromolecular fluids. III. Monte Carlo simulations

1995 ◽  
Vol 103 (14) ◽  
pp. 6275-6282 ◽  
Author(s):  
Roberto Olender ◽  
Abraham Nitzan ◽  
D. Knödler ◽  
W. Dieterich
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Lattice Theory
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