Gibbs Ensemble Monte Carlo Simulations for Fluid Phase Equilibria
Author
Michael Haring, Niklas Mayr, Sebastian Thaler, Thomas Steiner, Thomas Wallek
Title
Gibbs Ensemble Monte Carlo Simulations for Fluid Phase Equilibria
Description
Setup and execution of a GEMC simulation for phase equilibria
Category
Working Material
Keywords
Gibbs ensemble, Monte-Carlo, Phase equilibrium, Simulation
URL
http://www.notebookarchive.org/2022-11-6ger7tx/
DOI
https://notebookarchive.org/2022-11-6ger7tx
Date Added
2022-11-14
Date Last Modified
2022-11-14
File Size
13.33 kilobytes
Supplements
Rights
Redistribution rights reserved
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Gibbs Ensemble Monte Carlo Simulations for Fluid Phase Equilibria
Gibbs Ensemble Monte Carlo Simulations for Fluid Phase Equilibria
Michael Haring
Niklas Mayr
Sebastian Thaler
Thomas Steiner
Thomas Wallek
Niklas Mayr
Sebastian Thaler
Thomas Steiner
Thomas Wallek
Graz University of Technology
Institute of Chemical Engineering and Environmental Technology
Institute of Chemical Engineering and Environmental Technology
This is the Notebook Archive version of the GEMC_-_Algorithm software package that is hosted at the GIT-Lab server of TU Graz:
Here is the link to download 2022-11-6ger7tx_Supplements.zip from Notebook Archives:
After unpacking the zip archive see Documentation - v3.1.0.pdf for complete information about Gibbs Ensemble Monte Carlo Simulations for Fluid Phase Equilibria and instructions for the included Wolfram Language code.
About the Algorithm
About the Algorithm
Molecular dynamics simulations (MD) and Monte Carlo simulations (MC) are the two dominant ways to simulate molecular systems in chemical thermodynamics. This software package contains the execuable algorithm for a Monte Carlo simulation in the Gibbs ensemble (GEMC).
More information about the background, structure and use of the algorthm can be found in the documentation (see ‘Documentation - v2.4.0.pdf’)
More information about the background, structure and use of the algorthm can be found in the documentation (see ‘Documentation - v2.4.0.pdf’)
The following list states the main concepts implemented in the present GEMC package:
◼
Project Structure
As proposed by Allen and Tildesley, the simulation consists of three phases, namely the warm-up, equilibration and production phase.
◼
Gibbs Ensemble Monte Carlo Algorithm
The basis of the present software package is the Gibbs ensemble Monte Carlo algorithm in the NVT and NPT ensemble.
◼
OPLS Force Field
The OPLS Force Field is used for the calculation of the intermolecular interactions.
◼
Tail Corrections for Energy and Pressure
Analytical tail corrections are used to account for the truncation of the intermolecular interactions of the Lennard-Jones potential.
◼
Various Combining Rules
The calculation of cross interactions can be done using the geometric mean or the Lorenz-Berthelot combining rules.
Other combining rules can be easily implemented.
◼
Pressure Calculation
The pressure is calculated based on the ideal and virial contribution.
◼
Widom Ghost Particle Method
The Widom ghost particle method is used to determine the chemical potential.
◼
Electrostatic Long-Range Correction
The electrostatic potential at long distances can be calculated with either the Ewald or Wolf summation.
◼
Improved Insertion Algorithm for Binary Mixtures
An improved insertion algorithm to increase the acceptance rate of molecule transfers based on identity changes is implemented for binary mixtures.
◼
Constraint-Specific Intramolecular Trial Moves
Additional trial moves to allow for intramolecular bond, angle and dihedral angle flexibility.
◼
Continuous Fractional Component (CFC) Method
The continuous fractional component method is implemented as suggested by Ali Poursaeidesfahani in the working group of Thijs J. H. Vlugt.
◼
Auto-calibration of Transfers
If activated, the number of attempted transfers per cycle can be auto-calibrated to yield a required number of successful trial moves per cycle.
◼
Species Choice Probability for Insertions
The probability to choose a species for an attempted insertion can be tuned or autocalibrated to yield an equal number of successful transfers per species.
◼
Combined Analysis of Simulations
Results of multiple continuous simulations and extensions can be summarized and displayed in a single file.
Cite this as: Michael Haring, Niklas Mayr, Sebastian Thaler, Thomas Steiner, Thomas Wallek, "Gibbs Ensemble Monte Carlo Simulations for Fluid Phase Equilibria" from the Notebook Archive (2022), https://notebookarchive.org/2022-11-6ger7tx
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