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Molecular Simulation Volume 44, 2018 - Issue 4
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Articles

Automated analysis and benchmarking of GCMC simulation programs in application to gas adsorption

Richard J. GowersSchool of Engineering, Institute for Materials and Processes, The University of Edinburgh, Edinburgh, UK.Correspondence[email protected]
[email protected]
ORCID Iconhttp://orcid.org/0000-0002-3241-1846View further author information
ORCID Icon,
Amir H. FarmahiniSchool of Engineering, Institute for Materials and Processes, The University of Edinburgh, Edinburgh, UK.ORCID Iconhttp://orcid.org/0000-0002-6686-8588View further author information
ORCID Icon,
Daniel FriedrichSchool of Engineering, Institute for Energy Systems, The University of Edinburgh, Edinburgh, UK.ORCID Iconhttp://orcid.org/0000-0002-3951-2201View further author information
ORCID Icon &
Lev SarkisovSchool of Engineering, Institute for Materials and Processes, The University of Edinburgh, Edinburgh, UK.Correspondence[email protected]
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Pages 309-321 | Received 04 May 2017, Accepted 17 Jul 2017, Published online: 20 Sep 2017

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Mária Lbadaoui-Darvas, Giovanni Garberoglio, Katerina S. Karadima, M. Natália D. S. Cordeiro, Athanasios Nenes & Satoshi Takahama. (2023) Molecular simulations of interfacial systems: challenges, applications and future perspectives. Molecular Simulation 49:12, pages 1229-1266.
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Niklas Mayr, Michael Haring & Thomas Wallek. (2023) Auto-calibration strategy for the equilibration phase of Gibbs ensemble Monte Carlo simulations. Molecular Simulation 49:11, pages 1143-1156.
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A. V. Brukhno, J. Grant, T. L. Underwood, K. Stratford, S. C. Parker, J. A. Purton & N. B. Wilding. (2021) DL_MONTE: a multipurpose code for Monte Carlo simulation. Molecular Simulation 47:2-3, pages 131-151.
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Arni Sturluson, Melanie T. Huynh, Alec R. Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colón, Yongchul G. Chung, Daniel W. Siderius & Cory M. Simon. (2019) The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation. Molecular Simulation 45:14-15, pages 1082-1121.
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Co D. Quach, Justin B. Gilmer, Daniel Pert, Akanke Mason-Hogans, Christopher R. Iacovella, Peter T. Cummings & Clare McCabe. (2022) High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning. The Journal of Chemical Physics 156:15.
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Azita Amouzad Khalili & Saeid Yeganegi. (2020) Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF. Journal of Molecular Graphics and Modelling 101, pages 107731.
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Siddharth Gautam & David R. Cole. (2020) Effects of inter-crystalline space on the adsorption of ethane and CO 2 in silicalite: implications for enhanced adsorption . Physical Chemistry Chemical Physics 22:25, pages 13951-13957.
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Younes Nejahi, Mohammad Soroush Barhaghi, Jason Mick, Brock Jackman, Kamel Rushaidat, Yuanzhe Li, Loren Schwiebert & Jeffrey Potoff. (2019) GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids. SoftwareX 9, pages 20-27.
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Siddharth Gautam, Tingting Liu & David Cole. (2018) Sorption, Structure and Dynamics of CO2 and Ethane in Silicalite at High Pressure: A Combined Monte Carlo and Molecular Dynamics Simulation Study. Molecules 24:1, pages 99.
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Kaiqiang Zhang, Na Jia, Songyan Li & Lirong Liu. (2018) Thermodynamic phase behaviour and miscibility of confined fluids in nanopores. Chemical Engineering Journal 351, pages 1115-1128.
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Grit Kupgan, Lauren J. Abbott, Kyle E. Hart & Coray M. Colina. (2018) Modeling Amorphous Microporous Polymers for CO 2 Capture and Separations . Chemical Reviews 118:11, pages 5488-5538.
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