Advanced search
Publication Cover
Molecular Simulation Volume 47, 2021 - Issue 10-11: Recent Developments in Molecular Simulation; Guest Editor: Jerome Delhommelle
Submit an article Journal homepage
2,926
Views
25
CrossRef citations to date
0
Altmetric
Articles

Recent advances in the continuous fractional component Monte Carlo methodology

A. Rahbaria Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, NetherlandsORCID Iconhttps://orcid.org/0000-0002-6474-3028View further author information
ORCID Icon,
R. Hensa Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, NetherlandsORCID Iconhttps://orcid.org/0000-0002-6147-0749View further author information
ORCID Icon,
M. Ramdina Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, NetherlandsORCID Iconhttps://orcid.org/0000-0002-8476-7035View further author information
ORCID Icon,
O. A. Moultosa Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, NetherlandsORCID Iconhttps://orcid.org/0000-0001-7477-9684View further author information
ORCID Icon,
D. Dubbeldamb Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, NetherlandsORCID Iconhttps://orcid.org/0000-0002-4382-1509View further author information
ORCID Icon &
T. J. H. Vlugta Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Delft, NetherlandsCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-3059-8712View further author information
ORCID Icon
Pages 804-823 | Received 10 Jun 2020, Accepted 08 Sep 2020, Published online: 16 Oct 2020

Citations (25)

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 (3)

Qu Chen, Mahinder Ramdin & Thijs J. H. Vlugt. (2023) Solubilities of CO2, CH4, C2H6, CO, H2, N2, N2O, and H2S in commercial physical solvents from Monte Carlo simulations. Molecular Simulation 49:13-14, pages 1341-1349.
Read now
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.
Read now
Thijs J. H. Vlugt. (2023) Partial molar properties from single molecular dynamics simulations. Molecular Simulation 49:1, pages 109-116.
Read now

Articles from other publishers (22)

Liwen Zhang, Yuhong Yang, Kun Yin & Yun Liu. (2023) A review of GEMC method and its improved algorithms. Acta Geochimica 42:3, pages 409-434.
Crossref
H. Mert Polat, Frédérick de Meyer, Céline Houriez, Othonas A. Moultos & Thijs J. H. Vlugt. (2023) Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software. Journal of Chemical Theory and Computation 19:9, pages 2616-2629.
Crossref
Niklas Mayr, Michael Haring & Thomas Wallek. (2023) Continuous fractional component Gibbs ensemble Monte Carlo. American Journal of Physics 91:3, pages 235-246.
Crossref
Ambroise de Izarra, François-Xavier Coudert, Alain H. Fuchs & Anne Boutin. (2023) Alchemical Osmostat for Monte Carlo Simulation: Sampling Aqueous Electrolyte Solution in Open Systems. The Journal of Physical Chemistry B 127:3, pages 766-776.
Crossref
W. A. van Rooijen, P. Habibi, K. Xu, P. Dey, T. J. H. Vlugt, H. Hajibeygi & O. A. Moultos. (2023) Interfacial Tensions, Solubilities, and Transport Properties of the H 2 /H 2 O/NaCl System: A Molecular Simulation Study . Journal of Chemical & Engineering Data.
Crossref
H. Mert Polat, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Othonas A. Moultos & Thijs J.H. Vlugt. (2023) Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study. Fluid Phase Equilibria 564, pages 113587.
Crossref
Marta Bordonhos, Tiago L. P. Galvão, José R. B. Gomes, José D. Gouveia, Miguel Jorge, Mirtha A. O. Lourenço, José M. Pereira, Germán Pérez‐Sánchez, Moisés L. Pinto, Carlos M. Silva, João Tedim & Bruno Zêzere. (2022) Multiscale Computational Approaches toward the Understanding of Materials. Advanced Theory and Simulations.
Crossref
Dominika O. Wasik, H. Mert Polat, Mahinder Ramdin, Othonas A. Moultos, Sofia Calero & Thijs J. H. Vlugt. (2022) Solubility of CO 2 in Aqueous Formic Acid Solutions and the Effect of NaCl Addition: A Molecular Simulation Study . The Journal of Physical Chemistry C 126:45, pages 19424-19434.
Crossref
Parsa Habibi, Ahmadreza Rahbari, Samuel Blazquez, Carlos Vega, Poulumi Dey, Thijs J. H. Vlugt & Othonas A. Moultos. (2022) A New Force Field for OH – for Computing Thermodynamic and Transport Properties of H 2 and O 2 in Aqueous NaOH and KOH Solutions . The Journal of Physical Chemistry B 126:45, pages 9376-9387.
Crossref
Eugene A. Ustinov, Vitaly A. Gorbunov & Sergey S. Akimenko. (2022) Thermodynamics of self-assembled molecular layers of trimesic acid from fields-supported kinetic Monte Carlo simulation. Physical Chemistry Chemical Physics 24:42, pages 26111-26123.
Crossref
Marianna Yiannourakou, Xavier Rozanska, Benoit Minisini & Frédérick de Meyer. (2022) Molecular simulations for improved process modeling of an acid gas removal unit. Fluid Phase Equilibria 560, pages 113478.
Crossref
Phuong Vo, Jan Forsman & Clifford E. Woodward. (2022) Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids. Journal of Chemical Theory and Computation 18:6, pages 3766-3780.
Crossref
Noura Dawass, Jilles Langeveld, Mahinder Ramdin, Elena Pérez-Gallent, Angel A. Villanueva, Erwin J. M. Giling, Jort Langerak, Leo J. P. van den Broeke, Thijs J. H. Vlugt & Othonas A. Moultos. (2022) Solubilities and Transport Properties of CO 2 , Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate . The Journal of Physical Chemistry B 126:19, pages 3572-3584.
Crossref
Koen Heijmans, Ionut C. Tranca, Ming-Wen Chang, Thijs J. H. Vlugt, Silvia V. Gaastra-Nedea & David M. J. Smeulders. (2021) Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl 2 . ACS Omega 6:48, pages 32475-32484.
Crossref
Hirad S. Salehi, H. Mert Polat, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Thijs J. H. Vlugt & Othonas A. Moultos. (2021) Vapor pressures and vapor phase compositions of choline chloride urea and choline chloride ethylene glycol deep eutectic solvents from molecular simulation. The Journal of Chemical Physics 155:11.
Crossref
H. Mert Polat, Hirad S. Salehi, Remco Hens, Dominika O. Wasik, Ahmadreza Rahbari, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Sofia Calero, David Dubbeldam, Othonas A. Moultos & Thijs J. H. Vlugt. (2021) New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves. Journal of Chemical Information and Modeling 61:8, pages 3752-3757.
Crossref
Srikanth Ravipati, Mirella Simoes Santos, Ioannis G. Economou, Amparo Galindo, George Jackson & Andrew J. Haslam. (2021) Monte Carlo Molecular Simulation Study of Carbon Dioxide Sequestration into Dry and Wet Calcite Pores Containing Methane. Energy & Fuels 35:14, pages 11393-11402.
Crossref
Ezgi Gulcay-Ozcan, Paul Iacomi, Youngsang Ko, Jong-San Chang, Guillaume Rioland, Sabine Devautour-Vinot & Guillaume Maurin. (2021) Breaking the upper bound of siloxane uptake: metal–organic frameworks as an adsorbent platform. Journal of Materials Chemistry A 9:21, pages 12711-12720.
Crossref
Ahmadreza Rahbari, Julio C. Garcia-Navarro, Mahinder Ramdin, Leo J. P. van den Broeke, Othonas A. Moultos, David Dubbeldam & Thijs J. H. Vlugt. (2021) Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen. Journal of Chemical & Engineering Data 66:5, pages 2071-2087.
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
Máté Erdős, Daan F. Geerdink, Ana Martin-Calvo, Evgeny A. Pidko, Leo J. P. van den Broeke, Sofia Calero, Thijs J. H. Vlugt & Othonas A. Moultos. (2021) In Silico Screening of Zeolites for High-Pressure Hydrogen Drying. ACS Applied Materials & Interfaces 13:7, pages 8383-8394.
Crossref
Noura Dawass, Ricardo R. Wanderley, Mahinder Ramdin, Othonas A. Moultos, Hanna K. Knuutila & Thijs J. H. Vlugt. (2020) Solubility of Carbon Dioxide, Hydrogen Sulfide, Methane, and Nitrogen in Monoethylene Glycol; Experiments and Molecular Simulation. Journal of Chemical & Engineering Data 66:1, pages 524-534.
Crossref

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.