Publications using GOMC

M. S. Barhaghi and J. J. Potoff, “Prediction of phase equilibria and Gibbs free energies of transfer using molecular exchange Monte Carlo in the Gibbs ensemble,” J. Fluid Phase Equilibria. (2018).

Fluid Phase Equilibria (2018);


Y. Nejahi, M. Barhaghi, J. Mick, B. Jackman, K. Rushaidat, Y. Li, L. Schwiebert, J. Potoff, GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids,” SoftwareXVolume 9January–June 2019,  Pages 20-27

SoftwareXVolume 9January–June 2019,  Pages 20-27; 


M. S. Barhaghi, K. Torabi, Y. Nejahi, L. Schwiebert, and J. J. Potoff, “Molecular Exchange Monte Carlo.  A generalized method for identity exchanges in grand canonical Monte Carlo simulations,” J. Chem. Phys. 149, 072318 (2018). 

Part of the Special Topic issue on Enhanced Sampling for Molecular Systems

J. Chem. Phys. 149, 072001 (2018);


J.  R. Mick, M. S. Barhaghi, B. Jackman, L. Schwiebert, and J. J. Potoff, “Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes,” J. Chem. Eng. Data. 62, 1806-1818 (2017).

J. Chem. Eng. Data. 62, 1806-1818 (2017);

M. S. Barhaghi, J. R. Mick and J. J. Potoff, “Optimized Mie Potentials for Phase Equilibria: Application to Alkynes,” Molec. Phys. 115, 1378-1388 (2017) [invited paper] DOI: 10.1080/00268976.2017.1297862.

Y. Li, L. Schwiebert, E. Hailat, J. Mick, and J. J. Potoff, “Improving performance of GPU code using novel features of the NVIDIA kepler architecture,” Concurrency and Computation Practice and Experience, 28, 3586-3605 (2016) DOI: 10.1002/cpe.3744

J. R. Mick, M. Barhaghi, and J. J. Potoff, “Prediction of radon-222 phase behavior from Monte Carlo simulation,” J. Chem. Eng. Data 61, 1625-1631 (2016)

J. J. Potoff and G Kamath, “Mie potentials for phase equilibria: application to alkenes,” J. Chem. Eng. Data 59, 3144-3150 (2014) [invited paper]. DOI: 10.1021/je500202q

J. Mick, M. Barhaghi, B. Jackman, K. Rushaidat, L. Schwiebert and J. Potoff, “Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes“The Journal of Chemical Physics, vol. 143, pp. 114504, 2015”

Referred Conference and Workshop Publications

J. Mick, K. Rushaidat, E. Hailat, V. Russo, L. Schwiebert, and J. Potoff, “GPU Accelerated Configurational Bias Monte Carlo Simulations of Linear Alkanes,” AIChE Annual Meeting, paper no. 283711, October 2012


J. Mick, J. Potoff, E. Hailat, V. Russo, and L. Schwiebert, “GPU Accelerated Monte Carlo Simulations In the Gibbs and Canonical Ensembles,” AIChE Annual Meeting, October 2011



Technical Reports

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