Advanced search
Publication Cover
Molecular Simulation Volume 34, 2008 - Issue 2: Recent advances in molecular simulation
Submit an article Journal homepage
1,495
Views
93
CrossRef citations to date
0
Altmetric
Original Articles

Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review†

C. Heath Turner Department of Chemical and Biological Engineering, University of Alabama, Tuscaloosa, USACorrespondence[email protected]
,
John K. Brennan US Army Research Laboratory, Weapons and Materials Research Directorate, Maryland, USA
,
Martin Lísal E. Hála Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, Prague, Czech Republic
,
Department of Physics, Faculty of Science, J.E. Purkinje University, Czech Republic
,
William R. Smith Faculty of Science, University of Ontario Institute of Technology, Oshawa, ON, Canada
,
J. Karl Johnson Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, USA
&
Keith E. Gubbins Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC, USA
 show all
Pages 119-146 | Received 14 Dec 2007, Accepted 09 Feb 2008, Published online: 28 May 2008

Citations (93)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (9)

A. Rahbari, R. Hens, M. Ramdin, O. A. Moultos, D. Dubbeldam & T. J. H. Vlugt. (2021) Recent advances in the continuous fractional component Monte Carlo methodology. Molecular Simulation 47:10-11, pages 804-823.
Read now
Sylwester Furmaniak, Piotr A. Gauden, Andrzej Patrykiejew, Grzegorz Szymański, Radosław Miśkiewicz & Piotr Kowalczyk. (2021) In silico study on the effects of carbonyl groups on chemical equilibrium of reactions with a polar product occurring under confinement in pores of activated carbons. Chemical Engineering Communications 208:2, pages 171-182.
Read now
Braden Kelly & William R. Smith. (2019) Molecular simulation of chemical reaction equilibria by Kinetic Monte Carlo. Molecular Physics 117:20, pages 2778-2785.
Read now
Bernardo Oyarzún & Bortolo Matteo Mognetti. (2018) Programming configurational changes in systems of functionalised polymers using reversible intramolecular linkages. Molecular Physics 116:21-22, pages 2927-2941.
Read now
A. Rahbari, R. Hens, I. K. Nikolaidis, A. Poursaeidesfahani, M. Ramdin, I. G. Economou, O. A. Moultos, D. Dubbeldam & T. J. H. Vlugt. (2018) Computation of partial molar properties using continuous fractional component Monte Carlo. Molecular Physics 116:21-22, pages 3331-3344.
Read now
Alberto Striolo. (2016) Interfacial water studies and their relevance for the energy sector. Molecular Physics 114:18, pages 2615-2626.
Read now
Ivo Nezbeda, Filip Moučka & William R. Smith. (2016) Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility. Molecular Physics 114:11, pages 1665-1690.
Read now
David Dubbeldam, Ariana Torres-Knoop & Krista S. Walton. (2013) On the inner workings of Monte Carlo codes. Molecular Simulation 39:14-15, pages 1253-1292.
Read now
Martin Lísal, Milan Předota & John K. Brennan. (2013) Molecular-level simulations of chemical reaction equilibrium and diffusion in slit and cylindrical nanopores: model dimerisation reactions. Molecular Simulation 39:13, pages 1103-1120.
Read now

Articles from other publishers (84)

Dominika O. Wasik, Ana Martín-Calvo, Juan José Gutiérrez-Sevillano, David Dubbeldam, Thijs J.H. Vlugt & Sofía Calero. (2023) Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study. Chemical Engineering Journal 467, pages 143432.
Crossref
Inderdip Shere & Ateeque Malani. (2022) Understanding the mechanism and kinetics of the formation and breaking of ring structures during silica polymerization: a computational study. Physical Chemistry Chemical Physics 24:18, pages 11151-11168.
Crossref
Thomas Kraska. (2022) Simulation Game Illustrating the Density–Le Châtelier Effect on a Chemical Equilibrium of the Type A ⇌ 2B. Journal of Chemical Education 99:5, pages 2026-2031.
Crossref
Tine Curk, Jiaxing Yuan & Erik Luijten. (2022) Accelerated simulation method for charge regulation effects. The Journal of Chemical Physics 156:4.
Crossref
Jiaxing Yuan & Yanwei Wang. (2021) Conformation and Ionization Behavior of Charge-Regulating Polyelectrolyte Brushes in a Poor Solvent. The Journal of Physical Chemistry B 125:37, pages 10589-10596.
Crossref
Somphob Thompho, Siegfried Fritzsche, Tatiya Chokbunpiam, Tawun Remsungnen, Wolfhard Janke & Supot Hannongbua. (2021) Adsorption and the Chemical Reaction N 2 O 4 ↔ 2NO 2 in the Presence of N 2 in a Gas Phase Connected with a Carbon Nanotube . ACS Omega 6:27, pages 17342-17352.
Crossref
Isha Malhotra, Bernardo Oyarzún & Bortolo Matteo Mognetti. (2021) Unfolding of the chromatin fiber driven by overexpression of noninteracting bridging factors. Biophysical Journal 120:7, pages 1247-1256.
Crossref
Peng Bai, Matthew Neurock & J. Ilja Siepmann. (2021) First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites. The Journal of Physical Chemistry C 125:11, pages 6090-6098.
Crossref
Peter T. Cummings, Carol K. Hall, George Jackson & Jeremy C. Palmer. (2021) Keith E. Gubbins: A retrospective. AIChE Journal 67:3.
Crossref
Jeffrey M. Young, Anirban Mondal, Timothy A. Barckholtz, Gabor Kiss, Lucas Koziol & Athanassios Z. Panagiotopoulos. (2020) Predicting chemical reaction equilibria in molten carbonate fuel cells via molecular simulations. AIChE Journal 67:3.
Crossref
Sebastián Caro-Ortiz, Erik Zuidema, Marcello Rigutto, David Dubbeldam & Thijs J. H. Vlugt. (2021) Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites. The Journal of Physical Chemistry C 125:7, pages 4155-4174.
Crossref
Seong-Hyeon Park, Javier Navarro Laboulais, Pénélope Leyland & Stefano Mischler. (2021) Re-entry survival analysis and ground risk assessment of space debris considering by-products generation. Acta Astronautica 179, pages 604-618.
Crossref
Gyan M. Narayan, Agustin Valles, Felix Venegas, Jaeha Yi & Mahesh Narayan. (2020) Learnings from the Relation between the Number of Forward and Reverse Reactions (Transfer Cycles) Required to Converge to Equilibrium and the Ratio of the Forward to the Reverse Rate Constants in Simple Chemical Reactions. ACS Omega 6:1, pages 38-45.
Crossref
Ahmadreza Rahbari, Tyler R. Josephson, Yangzesheng Sun, Othonas A. Moultos, David Dubbeldam, J. Ilja Siepmann & Thijs J.H. Vlugt. (2020) Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation. Fluid Phase Equilibria 523, pages 112785.
Crossref
Javad Noroozi & William R. Smith. (2020) Accurately Predicting CO 2 Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data . Industrial & Engineering Chemistry Research 59:40, pages 18254-18268.
Crossref
William R. Smith. (2020) A precise, simple and general Basic Le Châtelier Principle based on elementary calculus: What Le Châtelier had in mind?. Journal of Mathematical Chemistry 58:8, pages 1548-1570.
Crossref
Remco Hens, Ahmadreza Rahbari, Sebastián Caro-Ortiz, Noura Dawass, Máté Erdős, Ali Poursaeidesfahani, Hirad S. Salehi, Alper T. Celebi, Mahinder Ramdin, Othonas A. Moultos, David Dubbeldam & Thijs J. H. Vlugt. (2020) Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method. Journal of Chemical Information and Modeling 60:6, pages 2678-2682.
Crossref
Siegfried Fritzsche, Tatiya Chokbunpiam, Jürgen Caro, Supot Hannongbua, Wolfhard Janke & Tawun Remsungnen. (2020) Combined Adsorption and Reaction in the Ternary Mixture N 2 , N 2 O 4 , NO 2 on MIL-127 Examined by Computer Simulations . ACS Omega 5:22, pages 13023-13033.
Crossref
Jonas Landsgesell, Pascal Hebbeker, Oleg Rud, Raju Lunkad, Peter Košovan & Christian Holm. (2020) Grand-Reaction Method for Simulations of Ionization Equilibria Coupled to Ion Partitioning. Macromolecules 53:8, pages 3007-3020.
Crossref
Jens Smiatek. (2020) Theoretical and Computational Insight into Solvent and Specific Ion Effects for Polyelectrolytes: The Importance of Local Molecular Interactions. Molecules 25:7, pages 1661.
Crossref
Fengxiao Zhang & Yimeng Li. (2020) A Computational Approach to Determine the Percolation Threshold for Various Materials in Construction. A Computational Approach to Determine the Percolation Threshold for Various Materials in Construction.
Tran Thi Bao Le, Alberto Striolo & David R. Cole. (2019) Partial CO 2 Reduction in Amorphous Cylindrical Silica Nanopores Studied with Reactive Molecular Dynamics Simulations . The Journal of Physical Chemistry C 123:43, pages 26358-26369.
Crossref
David Cole & Alberto Striolo. 2019. Deep Carbon. Deep Carbon 358 387 .
Javad Noroozi & William R. Smith. (2019) An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria in Electrolyte Solutions: Application to CO 2 Reactive Absorption . The Journal of Physical Chemistry A 123:18, pages 4074-4086.
Crossref
Sylwester Furmaniak, Piotr A Gauden, Andrzej Patrykiejew, Radosław Miśkiewicz & Piotr Kowalczyk. (2019) The effects of confinement in pores built of folded graphene sheets on the equilibrium of nitrogen monoxide dimerisation reaction. Journal of Physics: Condensed Matter 31:13, pages 135001.
Crossref
Moll Glass & Alexander Mitsos. (2019) Parameter estimation in reactive systems subject to sufficient criteria for thermodynamic stability. Chemical Engineering Science 197, pages 420-431.
Crossref
Florian Weik, Rudolf Weeber, Kai Szuttor, Konrad Breitsprecher, Joost de Graaf, Michael Kuron, Jonas Landsgesell, Henri Menke, David Sean & Christian Holm. (2019) ESPResSo 4.0 – an extensible software package for simulating soft matter systems. The European Physical Journal Special Topics 227:14, pages 1789-1816.
Crossref
David Sean, Jonas Landsgesell & Christian Holm. (2019) Influence of weak groups on polyelectrolyte mobilities. ELECTROPHORESIS 40:5, pages 799-809.
Crossref
Jonas Landsgesell, Lucie Nová, Oleg Rud, Filip Uhlík, David Sean, Pascal Hebbeker, Christian Holm & Peter Košovan. (2019) Simulations of ionization equilibria in weak polyelectrolyte solutions and gels. Soft Matter 15:6, pages 1155-1185.
Crossref
Jiří Kolafa. (2018) Free Energy of Classical Molecular Crystals by Thermodynamic Integration from a Harmonic Reference. Journal of Chemical Theory and Computation 15:1, pages 68-77.
Crossref
Sylwester Furmaniak, Piotr A. Gauden, Andrzej Patrykiejew, Radosław Miśkiewicz & Piotr Kowalczyk. (2018) Carbon Nanohorns as Reaction Nanochambers – a Systematic Monte Carlo Study. Scientific Reports 8:1.
Crossref
William R. Smith & Weikai Qi. (2018) Molecular Simulation of Chemical Reaction Equilibrium by Computationally Efficient Free Energy Minimization. ACS Central Science 4:9, pages 1185-1193.
Crossref
Ryan Gotchy Mullen, Steven A. Corcelli & Edward J. Maginn. (2018) Reaction Ensemble Monte Carlo Simulations of CO 2 Absorption in the Reactive Ionic Liquid Triethyl(octyl)phosphonium 2-Cyanopyrrolide . The Journal of Physical Chemistry Letters 9:18, pages 5213-5218.
Crossref
Leonid Rubinovich & Micha Polak. (2018) Remarkable NanoConfinement Effects on Equilibrated Reactions: Statistical-Mechanics Modeling Focused on Ir Dimerization Beneath Surface Sites in Pd–Ir Nanoparticles. Topics in Catalysis 61:12-13, pages 1237-1246.
Crossref
Zhao Li & David S. Corti. (2018) Using Computer-Based “Experiments” in the Analysis of Chemical Reaction Equilibria. Journal of Chemical Education 95:5, pages 767-776.
Crossref
Weikai Qi & William R. Smith. 2018. Cutting‐Edge Technology for Carbon Capture, Utilization, and Storage. Cutting‐Edge Technology for Carbon Capture, Utilization, and Storage 277 279 .
Yohann Coulier, William Ravisy, J‐M. Andanson, Jean‐Yves Coxam & Karine Ballerat‐Busserolles. 2018. Cutting‐Edge Technology for Carbon Capture, Utilization, and Storage. Cutting‐Edge Technology for Carbon Capture, Utilization, and Storage 235 254 .
Evgenii O. Fetisov, Mansi S. Shah, Christopher Knight, Michael Tsapatsis & J. Ilja Siepmann. (2018) Understanding the Reactive Adsorption of H 2 S and CO 2 in Sodium‐Exchanged Zeolites . ChemPhysChem 19:4, pages 512-518.
Crossref
Xiao Wan, Yuan Yao, Lei Fang & Junjun Liu. (2018) Unexpected protonation state of Glu197 discovered from simulations of tacrine in butyrylcholinesterase. Physical Chemistry Chemical Physics 20:21, pages 14938-14946.
Crossref
I. Matito-Martos, A. Rahbari, A. Martin-Calvo, D. Dubbeldam, T. J. H. Vlugt & S. Calero. (2018) Adsorption equilibrium of nitrogen dioxide in porous materials. Physical Chemistry Chemical Physics 20:6, pages 4189-4199.
Crossref
Inderdip Shere & Ateeque Malani. (2018) Polymerization kinetics of a multi-functional silica precursor studied using a novel Monte Carlo simulation technique. Physical Chemistry Chemical Physics 20:5, pages 3554-3570.
Crossref
David Sean, Jonas Landsgesell & Christian Holm. (2017) Computer Simulations of Static and Dynamical Properties of Weak Polyelectrolyte Nanogels in Salty Solutions. Gels 4:1, pages 2.
Crossref
Shaoyi Jiang & Carol Hall. (2017) Preface to the Tribute to Keith E. Gubbins, Pioneer in the Theory of Liquids Special Issue. Langmuir 33:42, pages 11095-11101.
Crossref
Ryan Gotchy Mullen & Edward J. Maginn. (2017) Reaction Ensemble Monte Carlo Simulation of Xylene Isomerization in Bulk Phases and under Confinement. Journal of Chemical Theory and Computation 13:9, pages 4054-4062.
Crossref
Ali Poursaeidesfahani, Remco Hens, Ahmadreza Rahbari, Mahinder Ramdin, David Dubbeldam & Thijs J. H. Vlugt. (2017) Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble. Journal of Chemical Theory and Computation 13:9, pages 4452-4466.
Crossref
Thu Le, Alberto Striolo, C. Heath Turner & David R. Cole. (2017) Confinement Effects on Carbon Dioxide Methanation: A Novel Mechanism for Abiotic Methane Formation. Scientific Reports 7:1.
Crossref
David J. Heldebrant, Phillip K. Koech, Vassiliki-Alexandra Glezakou, Roger Rousseau, Deepika Malhotra & David C. Cantu. (2017) Water-Lean Solvents for Post-Combustion CO 2 Capture: Fundamentals, Uncertainties, Opportunities, and Outlook . Chemical Reviews 117:14, pages 9594-9624.
Crossref
Xin Yang, Robert J. Rees, William Conway, Graeme Puxty, Qi Yang & David A. Winkler. (2017) Computational Modeling and Simulation of CO 2 Capture by Aqueous Amines . Chemical Reviews 117:14, pages 9524-9593.
Crossref
John J. Carroll & Weiyao ZhuWilliam R. Smith & William R. Smith. 2017. Carbon Dioxide Capture and Acid Gas Injection. Carbon Dioxide Capture and Acid Gas Injection 147 160 .
Jonas Landsgesell, Christian Holm & Jens Smiatek. (2017) Simulation of weak polyelectrolytes: a comparison between the constant pH and the reaction ensemble method. The European Physical Journal Special Topics 226:4, pages 725-736.
Crossref
Salim Ok, David W. Hoyt, Amity Andersen, Julie Sheets, Susan A. Welch, David R. Cole, Karl T. Mueller & Nancy M. Washton. (2017) Surface Interactions and Confinement of Methane: A High Pressure Magic Angle Spinning NMR and Computational Chemistry Study. Langmuir 33:6, pages 1359-1367.
Crossref
Jonas Landsgesell, Christian Holm & Jens Smiatek. (2017) Wang–Landau Reaction Ensemble Method: Simulation of Weak Polyelectrolytes and General Acid–Base Reactions. Journal of Chemical Theory and Computation 13:2, pages 852-862.
Crossref
Sylwester Furmaniak, Piotr A. Gauden, Piotr Kowalczyk & Andrzej Patrykiejew. (2017) Monte Carlo study of chemical reaction equilibria in pores of activated carbons. RSC Advances 7:85, pages 53667-53679.
Crossref
Evgenii O. Fetisov, I-Feng William Kuo, Chris Knight, Joost VandeVondele, Troy Van Voorhis & J. Ilja Siepmann. (2016) First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors. ACS Central Science 2:6, pages 409-415.
Crossref
Yan Xiang, Liang Xin, Joshua D. Deetz & Huai Sun. (2016) Reaction Mechanisms of the Initial Oligomerization of Aluminophosphate. The Journal of Physical Chemistry A 120:18, pages 2902-2910.
Crossref
Jeff Leiding & Joshua D. Coe. (2016) Reactive Monte Carlo sampling with an ab initio potential . The Journal of Chemical Physics 144:17.
Crossref
Aziz Ghoufi, Patrice Malfreyt & Dominic J. Tildesley. (2016) Computer modelling of the surface tension of the gas–liquid and liquid–liquid interface. Chemical Society Reviews 45:5, pages 1387-1409.
Crossref
Szu-Chia Chien, Scott M. Auerbach & Peter A. Monson. (2015) Reactive Ensemble Monte Carlo Simulations of Silica Polymerization That Yield Zeolites and Related Crystalline Microporous Structures. The Journal of Physical Chemistry C 119:47, pages 26628-26635.
Crossref
Y. Mauricio Muñoz-Muñoz, Jadran Vrabec & Mario Llano-Restrepo. (2015) Vapor-phase chemical equilibrium and combined chemical and vapor–liquid equilibrium for the ternary system ethylene+water+ethanol from reaction-ensemble and reactive Gibbs-ensemble molecular simulations. Fluid Phase Equilibria 403, pages 104-113.
Crossref
Sayee Prasaad Balaji, Satesh Gangarapu, Mahinder Ramdin, Ariana Torres-Knoop, Han Zuilhof, Earl L.V. Goetheer, David Dubbeldam & Thijs J.H. Vlugt. (2015) Simulating the Reactions of CO 2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method . Journal of Chemical Theory and Computation 11:6, pages 2661-2669.
Crossref
Mayra Lara-Peña & Hector Domínguez. (2015) Gas sorption in solid surfaces: a computational study using rigid and Einstein-solid models. Physical Chemistry Chemical Physics 17:41, pages 27894-27899.
Crossref
Sondre K. Schnell, Ragnhild Skorpa, Dick Bedeaux, Signe Kjelstrup, Thijs J. H. Vlugt & Jean-Marc Simon. (2014) Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation. The Journal of Chemical Physics 141:14.
Crossref
Thilanga P. Liyana-Arachchi, Zenghui Zhang, Harsha Vempati, Amie K. Hansel, Christopher Stevens, Andrew T. Pham, Franz S. Ehrenhauser, Kalliat T. Valsaraj & Francisco R. Hung. (2014) Green Leaf Volatiles on Atmospheric Air/Water Interfaces: A Combined Experimental and Molecular Simulation Study. Journal of Chemical & Engineering Data 59:10, pages 3025-3035.
Crossref
César Mogo & João Brandão. (2014) The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion. Journal of Computational Chemistry 35:17, pages 1330-1337.
Crossref
M. Tuttafesta, A. D’Angola, A. Laricchiuta, P. Minelli, M. Capitelli & G. Colonna. (2014) GPU and Multi-core based Reaction Ensemble Monte Carlo method for non-ideal thermodynamic systems. Computer Physics Communications 185:2, pages 540-549.
Crossref
V. Lachet, B. Creton, T. de Bruin, E. Bourasseau, N. Desbiens, Ø. Wilhelmsen & M. Hammer. (2012) Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study. Fluid Phase Equilibria 322-323, pages 66-78.
Crossref
Mario Capitelli, Gianpiero Colonna & Antonio D'AngolaMario Capitelli, Gianpiero Colonna & Antonio D’Angola. 2012. Fundamental Aspects of Plasma Chemical Physics. Fundamental Aspects of Plasma Chemical Physics 117 139 .
Frerich J. Keil. 2011. Modeling and Simulation of Heterogeneous Catalytic Reactions. Modeling and Simulation of Heterogeneous Catalytic Reactions 149 186 .
Emeric Bourasseau, Jean-Bernard Maillet, Nicolas Desbiens & Gabriel Stoltz. (2011) Microscopic Calculations of Hugoniot Curves of Neat Triaminotrinitrobenzene (TATB) and of Its Detonation Products. The Journal of Physical Chemistry A 115:39, pages 10729-10737.
Crossref
Yun Long, Jeremy C. Palmer, Benoit Coasne, Małgorzata Śliwinska-Bartkowiak & Keith E. Gubbins. (2011) Pressure enhancement in carbon nanopores: a major confinement effect. Physical Chemistry Chemical Physics 13:38, pages 17163-17170.
Crossref
Filip Moučka, Martin Lísal, Jiří Škvor, Jan Jirsák, Ivo Nezbeda & William R. Smith. (2011) Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl. The Journal of Physical Chemistry B 115:24, pages 7849-7861.
Crossref
Thomas W. Rosch & Edward J. Maginn. (2011) Reaction Ensemble Monte Carlo Simulation of Complex Molecular Systems. Journal of Chemical Theory and Computation 7:2, pages 269-279.
Crossref
Jeremy C. Palmer, Joshua D. Moore, John K. Brennan & Keith. E. Gubbins. (2011) Simulating Local Adsorption Isotherms in Structurally Complex Porous Materials: A Direct Assessment of the Slit Pore Model. The Journal of Physical Chemistry Letters 2:3, pages 165-169.
Crossref
Emeric Bourasseau & Jean-Bernard Maillet. (2011) Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid. Physical Chemistry Chemical Physics 13:15, pages 7060.
Crossref
Keith E. Gubbins, Ying-Chun Liu, Joshua D. Moore & Jeremy C. Palmer. (2011) The role of molecular modeling in confined systems: impact and prospects. Phys. Chem. Chem. Phys. 13:1, pages 58-85.
Crossref
Ateeque Malani, Scott M. Auerbach & Peter A. Monson. (2010) Probing the Mechanism of Silica Polymerization at Ambient Temperatures using Monte Carlo Simulations. The Journal of Physical Chemistry Letters 1:21, pages 3219-3224.
Crossref
Karim Farah, Hossein A. Karimi-Varzaneh, Florian Müller-Plathe & Michael C. Böhm. (2010) Reactive Molecular Dynamics with Material-Specific Coarse-Grained Potentials: Growth of Polystyrene Chains from Styrene Monomers. The Journal of Physical Chemistry B 114:43, pages 13656-13666.
Crossref
Doros N. Theodorou. (2010) Progress and Outlook in Monte Carlo Simulations. Industrial & Engineering Chemistry Research 49:7, pages 3047-3058.
Crossref
N. Hansen, R. Krishna, J.M. van Baten, A.T. Bell & F.J. Keil. (2010) Reactor simulation of benzene ethylation and ethane dehydrogenation catalyzed by ZSM-5: A multiscale approach. Chemical Engineering Science 65:8, pages 2472-2480.
Crossref
Alexandr Malijevský & Martin Lísal. (2009) Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores. The Journal of Chemical Physics 130:16.
Crossref
Joshua D. Coe, Thomas D. Sewell & M. Sam Shaw. (2009) Optimal sampling efficiency in Monte Carlo simulation with an approximate potential. The Journal of Chemical Physics 130:16.
Crossref
Emeric Bourasseau, Veronique Lachet, Nicolas Desbiens, Jean-Bernard Maillet, Jean-Marie Teuler & Philippe Ungerer. (2008) Thermodynamic Behavior of the CO 2 + NO 2 /N 2 O 4 Mixture: A Monte Carlo Simulation Study . The Journal of Physical Chemistry B 112:49, pages 15783-15792.
Crossref
C. Heath Turner, John K. Brennan, Martin Lisal, William R. Smith, J. Karl Johnson & Keith E. Gubbins. (2008) ChemInform Abstract: Simulation of Chemical Reaction Equilibria by the Reaction Ensemble Monte Carlo Method: A Review. ChemInform 39:43.
Crossref
Martin Lísal, Paolo Cosoli, William R. Smith, Surendra K. Jain & Keith E. Gubbins. (2008) Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons. Fluid Phase Equilibria 272:1-2, pages 18-31.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.