Publications using GOMC

Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibrium.

R. A. MesserlyM. S. BarhaghiJ. J. Potoff, and Michael R. Shirts, J. chemical & engineering data (2019).
This article is part of the FOMMS special issue.

Prediction of phase equilibria and Gibbs free energies of transfer using molecular exchange Monte Carlo in the Gibbs ensemble.

M. S. Barhaghi and J. J. Potoff.  Fluid Phase Equilibria, 486, 106-118 (2019).

GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids.

Y. Nejahi, M. Barhaghi, J. Mick, B. Jackman, K. Rushaidat, Y. Li, L. Schwiebert, J. Potoff. SoftwareX, 9, 20-27 (2019).

Molecular Exchange Monte Carlo.  A generalized method for identity exchanges in grand canonical Monte Carlo simulations.

M. S. Barhaghi, K. Torabi, Y. Nejahi, L. Schwiebert, and J. J. Potoff. J. Chem. Phys. 149, 072318 (2018)
Part of the Special Topic issue on Enhanced Sampling for Molecular Systems.

Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes.

J.  R. Mick, M. S. Barhaghi, B. Jackman, L. Schwiebert, and J. J. Potoff,. J. Chem. Eng. Data. 62, 1806-1818 (2017).

Prediction of radon-222 phase behavior from Monte Carlo simulation.

J. R. Mick, M. Barhaghi, and J. J. Potoff. J. Chem. Eng. Data 61, 1625-1631 (2016).

Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes.

J. Mick, M. Barhaghi, B. Jackman, K. Rushaidat, L. Schwiebert and J. Potoff. The Journal of Chemical Physics, 143, 114504 (2015).

Referred Conference and Workshop Publications

GPU Accelerated Configurational Bias Monte Carlo Simulations of Linear Alkanes.

J. Mick, K. Rushaidat, E. Hailat, V. Russo, L. Schwiebert, and J. Potoff. AIChE Annual Meeting, paper no. 283711, October 2012.

GPU Accelerated Monte Carlo Simulations In the Gibbs and Canonical Ensembles.

J. Mick, J. Potoff, E. Hailat, V. Russo, and L. Schwiebert. AIChE Annual Meeting, October 2011.

Posters

Mohammad S. Barhaghi, Jason Mick, Kamel Rushaidat, Runxuan Jiang, Brock Jackman,  Yuanzhe Li,  Younes Nejahi, Loren Schwiebert, and Jeffrey Potoff, “Development of The Parallel Monte Carlo Simulation Engine GOMC”. AIChE Annual Meeting October 2017.

Mohammad S. Barhaghi, Jason Mick, Kamel Rushaidat, Brock Jackman,  Yuanzhe Li,  Younes Nejahi, Loren Schwiebert, and Jeffrey Potoff, “Development of a GPU Accelerated Gibbs Ensemble Monte Carlo Simulation Engine”. AIChE Annual Meeting October 2015.

Technical Reports

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