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Sadique Vellamarthodika & Siddharth Gautam. (2022) Role of orientational disorder in ZSM-22 in the adsorption of SO2. Molecular Physics 120:18.
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M. R. Stalker, J. Grant, C. W. Yong, L. A. Ohene-Yeboah, T. J. Mays & S. C. Parker. (2021) Molecular simulation of hydrogen storage and transport in cellulose. Molecular Simulation 47:2-3, pages 170-179.
Read now
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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.
Read now
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Richard J. Gowers, Amir H. Farmahini, Daniel Friedrich & Lev Sarkisov. (2018) Automated analysis and benchmarking of GCMC simulation programs in application to gas adsorption. Molecular Simulation 44:4, pages 309-321.
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A. Mohammed, J. G. Sanjayan, A. Nazari, A. Bagheri & N. T. K. Al-Saadi. (2017) Inhibition of carbonation attack in cement-based matrix due to adding graphene oxide. Australian Journal of Civil Engineering 15:1, pages 20-31.
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Anastasios Gotzias, Georgia Charalambopoulou & Theodore Steriotis. (2016) On the orientation of N2 and CO2 molecules adsorbed in slit pore models with oxidised graphitic surface. Molecular Simulation 42:3, pages 186-195.
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Martin B. Sweatman. (2013) Preface to the special issue on ‘Monte Carlo Codes, Tools and Algorithms’. Molecular Simulation 39:14-15, pages 1123-1124.
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Articles from other publishers (55)
Gloria M. Monsalve-Bravo, Ravi C. Dutta, Christian C. Zuluaga-Bedoya, Matthew P. Adams, Simon Smart, Muxina Konarova & Suresh K. Bhatia. (2024) Interpreting gas sorption isotherms in glassy polymers using a Bayesian framework: A view on parameter uncertainty propagation into mixture sorption predictions. Journal of Membrane Science 689, pages 122159.
Crossref
Crossref
Mattia Turchi, Sandra Galmarini & Ivan Lunati. (2024)
Amorphous matters: Heterogeneity and defects of nanopore silica surfaces enhance CO
adsorption
. Journal of Non-Crystalline Solids 624, pages 122709.
Crossref
Crossref
Joseph R. H. Manning, Gaël Donval, Mat Tolladay, Tom L. Underwood, Stephen C. Parker & Tina Düren. (2023) Identifying pathways to metal–organic framework collapse during solvent activation with molecular simulations. Journal of Materials Chemistry A 11:47, pages 25929-25937.
Crossref
Crossref
Siddharth Gautam & David Cole. (2023) Ethane-CO2 Mixture Adsorption in Silicalite: Influence of Tortuosity and Connectivity of Pores on Selectivity. C 9:4, pages 116.
Crossref
Crossref
Fabio Rizza, Anna Rovaletti, Giorgio Carbone, Toshiko Miyake, Claudio Greco & Ugo Cosentino. (2023) Theoretical Investigation of Inorganic Particulate Matter: The Case of Water Adsorption on a NaCl Particle Model Studied Using Grand Canonical Monte Carlo Simulations. Inorganics 11:11, pages 421.
Crossref
Crossref
Filip Formalik, Kaihang Shi, Faramarz Joodaki, Xijun Wang & Randall Q. Snurr. (2023) Exploring the Structural, Dynamic, and Functional Properties of Metal‐Organic Frameworks through Molecular Modeling. Advanced Functional Materials.
Crossref
Crossref
Álvaro Rodríguez-Rivas & Mariano López de Haro. (2023) Liquid-vapor equilibrium and critical point of parabolic-well fluids of variable width derived from Gibbs Ensemble Monte Carlo simulation. Journal of Molecular Liquids 386, pages 122495.
Crossref
Crossref
J. C. Lightfoot, B. Castro-Dominguez, A. Buchard & S. C. Parker. (2023) A molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites. Materials Advances 4:10, pages 2281-2291.
Crossref
Crossref
Sharifah H. Alkandari, Jasmine Lightfoot & Bernardo Castro-Dominguez. (2023) Asymmetric membranes for gas separation: interfacial insights and manufacturing. RSC Advances 13:21, pages 14198-14209.
Crossref
Crossref
Salim Ok, Siddharth Gautam, Kao-Hsiang Liu & David R. Cole. (2022) Surface Interactions and Nanoconfinement of Methane and Methane plus CO2 Revealed by High-Pressure Magic Angle Spinning NMR Spectroscopy and Molecular Dynamics. Membranes 12:12, pages 1273.
Crossref
Crossref
Jiasheng Song, Zhuangying Zhu & Lang Liu. (2022) Mechanism of Hexane Displaced by Supercritical Carbon Dioxide: Insights from Molecular Simulations. Molecules 27:23, pages 8340.
Crossref
Crossref
Jiasheng Song, Lang Liu & Ye Hong. (2022) High interfacial resistances of CH4 and CO2 transport through Metal-Organic framework 5 (MOF-5). Separation and Purification Technology 301, pages 121895.
Crossref
Crossref
Masafumi Miyaji, Jean-Marc Simon & Peter Krüger. (2022) Thermodynamic Analysis of ArxXe1-x Solid Solutions Based on Kirkwood–Buff Theory. Physchem 2:2, pages 191-206.
Crossref
Crossref
Siddharth Gautam & David R. Cole. (2022) Effects of pore connectivity and tortuosity on the dynamics of fluids confined in sub-nanometer pores. Physical Chemistry Chemical Physics 24:19, pages 11836-11847.
Crossref
Crossref
Nishant Birdi, Tom L. Underwood, Nigel B. Wilding, Sanjay Puri & Varsha Banerjee. (2022) Equilibrium phases and domain growth kinetics of calamitic liquid crystals. Physical Review E 105:2.
Crossref
Crossref
Jasmine C. Lightfoot, Antoine Buchard, Bernardo Castro-Dominguez & Stephen C. Parker. (2021) Comparative Study of Oxygen Diffusion in Polyethylene Terephthalate and Polyethylene Furanoate Using Molecular Modeling: Computational Insights into the Mechanism for Gas Transport in Bulk Polymer Systems. Macromolecules 55:2, pages 498-510.
Crossref
Crossref
Xinxin Deng, Quanguo Zhang, Zhiping Zhang, Qibin Li & Xiangyang Liu. (2022) Adsorption and diffusion behavior of CO2/H2 mixture in calcite slit pores: A molecular simulation study. Journal of Molecular Liquids 346, pages 118306.
Crossref
Crossref
Kianoush Ramezani Shabolaghi & Mehdi Irani. (2022) Ethanol adsorption in cation-exchanged linde type L zeolite, studied by molecular simulations. Computational and Theoretical Chemistry 1207, pages 113498.
Crossref
Crossref
Kiryl Zakharchuk, Aleksandr Bamburov, Eugene N. Naumovich, Miguel A. Vieira & Aleksey A. Yaremchenko. (2021) Impact of Silica Additions on the Phase Composition and Electrical Transport Properties of Ruddlesden-Popper La2NiO4+δ Mixed Conducting Ceramics. Processes 10:1, pages 82.
Crossref
Crossref
Jiasheng Song, Lang Liu, Chao Liu & Xuechao Gao. (2021) Interfacial resistance of gas transport through rigid and flexible zeolites. Separation and Purification Technology 278, pages 119529.
Crossref
Crossref
Amir H. Farmahini, Shreenath Krishnamurthy, Daniel Friedrich, Stefano Brandani & Lev Sarkisov. (2021) Performance-Based Screening of Porous Materials for Carbon Capture. Chemical Reviews 121:17, pages 10666-10741.
Crossref
Crossref
Siddharth Gautam & David R. Cole. (2021) Effects of Pore Connectivity on the Sorption of Fluids in Nanoporous Material: Ethane and CO2 Sorption in Silicalite. ChemEngineering 5:3, pages 55.
Crossref
Crossref
Masafumi Miyaji, Bastien Radola, Jean-Marc Simon & Peter Krüger. (2021) Extension of Kirkwood–Buff theory to solids and its application to the compressibility of fcc argon. The Journal of Chemical Physics 154:16.
Crossref
Crossref
Steffen Grieshammer & Sebastian Eisele. (2021) Kinetic Monte Carlo Simulations for Solid State Ionics: Case Studies with the MOCASSIN Program. Diffusion Foundations 29, pages 117-142.
Crossref
Crossref
William Robert Saunders, James Grant & Eike Hermann Müller. (2021) A new algorithm for electrostatic interactions in Monte Carlo simulations of charged particles. Journal of Computational Physics 430, pages 110099.
Crossref
Crossref
Adam Symington. (2021) polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories. Journal of Open Source Software 6:59, pages 2824.
Crossref
Crossref
S.S. Nikitin, E.N. Naumovich, O.V. Merkulov, I.A. Leonidov & M.V. Patrakeev. (2021) Defect chemistry and charge transport in LaSr3Fe3−Mo O10−. Acta Materialia 203, pages 116489.
Crossref
Crossref
Estelina Lora da Silva, Sandra Galmarini, Lionel Maurizi, Mario Jorge Cesar dos Santos, Tao Yang, David J. Cooke & Marco Molinari. 2020. Computational Techniques for Analytical Chemistry and Bioanalysis. Computational Techniques for Analytical Chemistry and Bioanalysis
287
334
.
Sebastian Eisele & Steffen Grieshammer. (2020)
MOCASSIN
: Metropolis and kinetic
Monte Carlo
for solid electrolytes
. Journal of Computational Chemistry 41:31, pages 2663-2677.
Crossref
Crossref
Siddharth Gautam & David Cole. (2020) CO2 Adsorption in Metal-Organic Framework Mg-MOF-74: Effects of Inter-Crystalline Space. Nanomaterials 10:11, pages 2274.
Crossref
Crossref
Bastien Radola, Maxence Giraudet, Igor Bezverkhyy, Jean Marc Simon, José-Marcos Salazar, Mathieu Macaud & Jean Pierre Bellat. (2020)
New force field for GCMC simulations of D
2
/H
2
quantum sieving in pure silica zeolites
. Physical Chemistry Chemical Physics 22:42, pages 24561-24571.
Crossref
Crossref
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.
Crossref
Crossref
William Robert Saunders, James Grant, Eike Hermann Müller & Ian Thompson. (2020) Fast electrostatic solvers for kinetic Monte Carlo simulations. Journal of Computational Physics 410, pages 109379.
Crossref
Crossref
Gloria M. Monsalve-Bravo, Ravi C. Dutta & Suresh K. Bhatia. (2020) Multiscale simulation of gas transport in mixed-matrix membranes with interfacial polymer rigidification. Microporous and Mesoporous Materials 296, pages 109982.
Crossref
Crossref
Ravi C. Dutta & Suresh K. Bhatia. (2019) Interfacial Engineering of MOF-Based Mixed Matrix Membrane through Atomistic Simulations. The Journal of Physical Chemistry C 124:1, pages 594-604.
Crossref
Crossref
Vincent Ballenegger. (2019) Cage Occupancies in Nitrogen Clathrate Hydrates from Monte Carlo Simulations. The Journal of Physical Chemistry C 123:27, pages 16757-16765.
Crossref
Crossref
Ravi C. Dutta & Suresh K. Bhatia. (2019) Atomistic Investigation of Mixed-Gas Separation in a Fluorinated Polyimide Membrane. ACS Applied Polymer Materials 1:6, pages 1359-1371.
Crossref
Crossref
John A. Purton. (2019) Diffusion in gadolinium doped ceria thin films: a combined Monte Carlo and molecular dynamics study. Physical Chemistry Chemical Physics 21:19, pages 9802-9809.
Crossref
Crossref
Richard Olsen & Bjørn Kvamme. (2019) Effects of glycol on adsorption dynamics of idealized water droplets on LTA‐3A zeolite surfaces. AIChE Journal 65:5, pages e16567.
Crossref
Crossref
Dzmitry V. Shakhno, Aleh V. Shakhno & Eugene Paulechka. (2019) Efficient implementation of periodic boundary conditions in Monte Carlo simulation. Journal of Computational Chemistry 40:5, pages 734-739.
Crossref
Crossref
Douglas M. Reitz & Estela Blaisten-Barojas. (2019) Simulating the NaK Eutectic Alloy with Monte Carlo and Machine Learning. Scientific Reports 9:1.
Crossref
Crossref
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.
Crossref
Crossref
Ali Bagheri, Ali Nazari, Jay G. Sanjayan & Wenhui Duan. (2018) Molecular simulation of water and chloride ion diffusion in nanopores of alkali-activated aluminosilicate structures. Ceramics International 44:17, pages 20723-20731.
Crossref
Crossref
Ravi C. Dutta & Suresh K. Bhatia. (2018) Interfacial barriers to gas transport in zeolites: distinguishing internal and external resistances. Physical Chemistry Chemical Physics 20:41, pages 26386-26395.
Crossref
Crossref
David S.D. Gunn, John A. Purton & Sebastian Metz. (2018) Monte Carlo simulations of gadolinium doped ceria surfaces. Solid State Ionics 324, pages 128-137.
Crossref
Crossref
Ravi C. Dutta & Suresh K. Bhatia. (2018) Structure and Gas Transport at the Polymer–Zeolite Interface: Insights from Molecular Dynamics Simulations. ACS Applied Materials & Interfaces 10:6, pages 5992-6005.
Crossref
Crossref
Bojan Vujic & Alexander P. Lyubartsev. (2017) Computationally based analysis of the energy efficiency of a CO2 capture process. Chemical Engineering Science 174, pages 174-188.
Crossref
Crossref
T.L. Underwood & G.J. Ackland. (2017) monteswitch : A package for evaluating solid–solid free energy differences via lattice-switch Monte Carlo. Computer Physics Communications 215, pages 204-222.
Crossref
Crossref
John A. Purton, Neil L. Allan & David S.D. Gunn. (2017) Simulations of doped CeO2 at finite dopant concentrations. Solid State Ionics 299, pages 32-37.
Crossref
Crossref
Christopher D. Williams, Karl P. Travis, Neil A. Burton & John H. Harding. (2016) A new method for the generation of realistic atomistic models of siliceous MCM-41. Microporous and Mesoporous Materials 228, pages 215-223.
Crossref
Crossref
John A. Purton, Adam Archer, Neil L. Allan & David S. D. Gunn. (2016)
Growth of nano-domains in Gd–CeO
2
mixtures: hybrid Monte Carlo simulations
. Journal of Materials Chemistry A 4:12, pages 4592-4602.
Crossref
Crossref
SATYANARAYANA BONAKALA & SUNDARAM BALASUBRAMANIAN. (2015) Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture. Journal of Chemical Sciences 127:10, pages 1687-1699.
Crossref
Crossref
John A. Purton & Neil L. Allan. (2015) Multi-million atom Monte Carlo simulation of oxide materials and solid solutions. Computational Materials Science 103, pages 244-249.
Crossref
Crossref
Jennifer C. CrabtreeMarco MolinariStephen C. ParkerJohn A. Purton. (2013)
Simulation of the Adsorption and Transport of CO
2
on Faujasite Surfaces
. The Journal of Physical Chemistry C 117:42, pages 21778-21787.
Crossref
Crossref
Jiasheng song, Lang Liu & Ye Hong. (2022) Interfacial Resistance of Light Gases Transport Through Metal Organic Framework 5 (MOF-5). SSRN Electronic Journal.
Crossref
Crossref