Citations (39)
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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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Bina Kumari, Pradipta Bandyopadhyay & Subir K. Sarkar. (2020) Optimising the parameters of the Gibbs Ensemble Monte Carlo simulation of phase separation: the role of multiple relaxation times. Molecular Simulation 46:8, pages 616-626.
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Tyler R. Josephson, Ramanish Singh, Mona S. Minkara, Evgenii O. Fetisov & J. Ilja Siepmann. (2019) Partial molar properties from molecular simulation using multiple linear regression. Molecular Physics 117:23-24, pages 3589-3602.
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Ahmadreza Rahbari, Ali Poursaeidesfahani, Ariana Torres-Knoop, David Dubbeldam & Thijs J. H. Vlugt. (2018) Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo. Molecular Simulation 44:5, pages 405-414.
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M. Ramdin, S. H. Jamali, T. M. Becker & T. J. H. Vlugt. (2018) Gibbs ensemble Monte Carlo simulations of multicomponent natural gas mixtures. Molecular Simulation 44:5, pages 377-383.
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Hong Li, Ji Zhang, Dongyang Li, Xingang Li & Xin Gao. (2017) Monte Carlo simulations of vapour–liquid phase equilibrium and microstructure for the system containing azeotropes. Molecular Simulation 43:13-16, pages 1125-1133.
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Ahmad Kadoura, Amgad Salama & Shuyu Sun. (2016) Speeding up Monte Carlo molecular simulation by a non-conservative early rejection scheme. Molecular Simulation 42:3, pages 229-241.
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Ahmad Kadoura, Amgad Salama & Shuyu Sun. (2014) A conservative and a hybrid early rejection schemes for accelerating Monte Carlo molecular simulation. Molecular Physics 112:19, pages 2575-2586.
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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 (30)
Harold W. Hatch, Daniel W. Siderius, Jeffrey R. Errington & Vincent K. Shen. (2023) Efficiency Comparison of Single- and Multiple-Macrostate Grand Canonical Ensemble Transition-Matrix Monte Carlo Simulations. The Journal of Physical Chemistry B 127:13, pages 3041-3051.
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Aditi Khot, Rebecca K. Lindsey, James P. Lewicki, Amitesh Maiti, Nir Goldman & Matthew P. Kroonblawd. (2023) United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids. Physical Chemistry Chemical Physics 25:13, pages 9669-9684.
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Niklas Mayr, Michael Haring & Thomas Wallek. (2023) Continuous fractional component Gibbs ensemble Monte Carlo. American Journal of Physics 91:3, pages 235-246.
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Jack Gonzalez, Krishnendu Mukherjee & Yamil J. Colón. (2022) Understanding Structure–Property Relationships of MOFs for Gas Sensing through Henry’s Constants. Journal of Chemical & Engineering Data 68:1, pages 291-302.
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Zhengyuan Shen, Qile P. Chen, Shuyi Xie, Timothy P. Lodge & J. Ilja Siepmann. (2020) Effects of Electrolytes on Thermodynamics and Structure of Oligo(ethylene oxide)/Salt Solutions and Liquid–Liquid Equilibria of a Squalane/Tetraethylene Glycol Dimethyl Ether Blend. Macromolecules 54:3, pages 1120-1136.
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Becky L. Eggimann, Yangzesheng Sun, Robert F. DeJaco, Ramanish Singh, Muhammad Ahsan, Tyler R. Josephson & J. Ilja Siepmann. (2019) Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database. Journal of Chemical & Engineering Data 65:3, pages 1330-1344.
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Richard A. Messerly, Navneeth Gokul, Andrew J. Schultz, David A. Kofke & Allan H. Harvey. (2019) Molecular Calculation of the Critical Parameters of Classical Helium. Journal of Chemical & Engineering Data 65:3, pages 1028-1037.
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Dai Tang, Grit Kupgan, Coray M. Colina & David S. Sholl. (2019) Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers. The Journal of Physical Chemistry C 123:29, pages 17884-17893.
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Sebastián Caro-Ortiz, Remco Hens, Erik Zuidema, Marcello Rigutto, David Dubbeldam & Thijs J.H. Vlugt. (2019) Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions. Fluid Phase Equilibria 485, pages 239-247.
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Johannes Ingenmey, Jan Blasius, Gwydyon Marchelli, Alexander Riegel & Barbara Kirchner. (2018) A Cluster Approach for Activity Coefficients: General Theory and Implementation. Journal of Chemical & Engineering Data 64:1, pages 255-261.
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Bai Xue, David B. Harwood, Jingyi L. Chen & J. Ilja Siepmann. (2018) Monte Carlo Simulations of Fluid Phase Equilibria and Interfacial Properties for Water/Alkane Mixtures: An Assessment of Nonpolarizable Water Models and of Departures from the Lorentz–Berthelot Combining Rules. Journal of Chemical & Engineering Data 63:11, pages 4256-4268.
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Richard A. Messerly, S. Mostafa Razavi & Michael R. Shirts. (2018) Configuration-Sampling-Based Surrogate Models for Rapid Parameterization of Non-Bonded Interactions. Journal of Chemical Theory and Computation 14:6, pages 3144-3162.
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Dai Tang, Ying Wu, Ross J. Verploegh & David S. Sholl. (2018) Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules. ChemSusChem 11:9, pages 1567-1575.
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Vikram Sundar, David Gelbwaser-Klimovsky & Alán Aspuru-Guzik. (2018) Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors. The Journal of Physical Chemistry Letters 9:7, pages 1721-1727.
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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.
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Mansi S. Shah, J. Ilja Siepmann & Michael Tsapatsis. (2017) Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene. AIChE Journal 63:11, pages 5098-5110.
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Tamaghna Chakraborti & Jhumpa Adhikari. (2017) Phase Equilibria and Critical Point Predictions of Mixtures of Molecular Fluids Using Grand Canonical Transition Matrix Monte Carlo. Industrial & Engineering Chemistry Research 56:22, pages 6520-6534.
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Richard A. Messerly, Thomas A. KnottsIVIV & W. Vincent Wilding. (2017)
Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for
n
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. The Journal of Chemical Physics 146:19.
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Qi Zhang, Wenqi Chen & Aiwu Zeng. (2017) Monte Carlo predictions for vapor-liquid equilibria of N-Methyl-2-pyrrolidone + benzene + thiophene. Journal of Molecular Liquids 230, pages 28-35.
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Peng Bai & J. Ilja Siepmann. (2017) Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble. Journal of Chemical Theory and Computation 13:2, pages 431-440.
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J. M. Garrido, J. Algaba, J. M. Míguez, B. Mendiboure, A. I. Moreno-Ventas Bravo, M. M. Piñeiro & F. J. Blas. (2016) On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation. The Journal of Chemical Physics 144:14.
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David B. Harwood, Cornelis J. Peters & J. Ilja Siepmann. (2016) A Monte Carlo simulation study of the liquid–liquid equilibria for binary dodecane/ethanol and ternary dodecane/ethanol/water mixtures. Fluid Phase Equilibria 407, pages 269-279.
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Mansi S. Shah, Michael Tsapatsis & J. Ilja Siepmann. (2015) Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites. Langmuir 31:44, pages 12268-12278.
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Mohammadhasan Dinpajooh, Peng Bai, Douglas A. Allan & J. Ilja Siepmann. (2015) Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations. The Journal of Chemical Physics 143:11.
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Richard A. Messerly, Richard L. Rowley, Thomas A. KnottsIVIV & W. Vincent Wilding. (2015) An improved statistical analysis for predicting the critical temperature and critical density with Gibbs ensemble Monte Carlo simulation. The Journal of Chemical Physics 143:10.
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Mansi S. Shah, Michael Tsapatsis & J. Ilja Siepmann. (2015) Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide. The Journal of Physical Chemistry B 119:23, pages 7041-7052.
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Andrew J. Schultz & David A. Kofke. (2014) Quantifying Computational Effort Required for Stochastic Averages. Journal of Chemical Theory and Computation 10:12, pages 5229-5234.
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Evgenii O. Fetisov & J. Ilja Siepmann. (2014) Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field. Journal of Chemical & Engineering Data 59:10, pages 3301-3306.
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Ahmad Kadoura, Shuyu Sun & Amgad Salama. (2014) Accelerating Monte Carlo molecular simulations by reweighting and reconstructing Markov chains: Extrapolation of canonical ensemble averages and second derivatives to different temperature and density conditions. Journal of Computational Physics 270, pages 70-85.
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Samuel J. Keasler, Peng Bai, Michael Tsapatsis & J. Ilja Siepmann. (2014) Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers. Fluid Phase Equilibria 362, pages 118-124.
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