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Molecular Simulation Volume 45, 2019 - Issue 4-5: Water
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Articles

Effect of truncating electrostatic interactions on predicting thermodynamic properties of water–methanol systems

A. RahbariEngineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft, NetherlandsORCID Iconhttp://orcid.org/0000-0002-6474-3028View further author information
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R. HensEngineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft, NetherlandsORCID Iconhttp://orcid.org/0000-0002-6147-0749View further author information
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S. H. JamaliEngineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft, NetherlandsORCID Iconhttp://orcid.org/0000-0002-4198-0901View further author information
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M. RamdinEngineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft, NetherlandsORCID Iconhttp://orcid.org/0000-0002-8476-7035View further author information
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D. DubbeldamVan 't Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, NetherlandsORCID Iconhttp://orcid.org/0000-0002-4382-1509View further author information
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T. J. H. VlugtEngineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft, NetherlandsCorrespondence[email protected]
ORCID Iconhttp://orcid.org/0000-0003-3059-8712View further author information
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Pages 336-350 | Received 29 Aug 2018, Accepted 06 Nov 2018, Published online: 28 Nov 2018

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Martin H. Müser, Sergey V. Sukhomlinov & Lars Pastewka. (2023) Interatomic potentials: achievements and challenges. Advances in Physics: X 8:1.
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Martin H. Müser. (2022) Improved cutoff functions for short-range potentials and the Wolf summation. Molecular Simulation 48:15, pages 1393-1401.
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A. Rahbari, R. Hens, D. Dubbeldam & T. J. H. Vlugt. (2019) Improving the accuracy of computing chemical potentials in CFCMC simulations. Molecular Physics 117:23-24, pages 3493-3508.
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Articles from other publishers (13)

Anna A. Glagoleva, Alexander A. Yaroslavov & Valentina V. Vasilevskaya. (2023) Computer Simulation Insight into the Adsorption and Diffusion of Polyelectrolytes on Oppositely Charged Surface. Polymers 15:13, pages 2845.
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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.
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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.
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Ikuo Fukuda & Haruki Nakamura. (2023) Non-Ewald methods for evaluating the electrostatic interactions of charge systems: similarity and difference. Biophysical Reviews 14:6, pages 1315-1340.
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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.
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Hong-fei Ye, Jian Wang, Yong-gang Zheng, Hong-wu Zhang & Zhen Chen. (2021) Machine learning for reparameterization of four-site water models: TIP4P-BG and TIP4P-BGT. Physical Chemistry Chemical Physics 23:17, pages 10164-10173.
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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.
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Ildikó Pethes, László Pusztai, Koji Ohara, Shinji Kohara, Jacques Darpentigny & László Temleitner. (2020) Temperature-dependent structure of methanol-water mixtures on cooling: X-ray and neutron diffraction and molecular dynamics simulations. Journal of Molecular Liquids 314, pages 113664.
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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.
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Ahmadreza Rahbari, Remco Hens, Othonas A. Moultos, David Dubbeldam & Thijs J. H. Vlugt. (2020) Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling. Journal of Chemical Theory and Computation 16:3, pages 1757-1767.
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David Dubbeldam, Krista S. Walton, Thijs J. H. Vlugt & Sofia Calero. (2019) Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials. Advanced Theory and Simulations 2:11, pages 1900135.
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Ahmadreza Rahbari, Jeroen Brenkman, Remco Hens, Mahinder Ramdin, Leo J. P. van den Broeke, Rogier Schoon, Ruud Henkes, Othonas A. Moultos & Thijs J. H. Vlugt. (2019) Solubility of Water in Hydrogen at High Pressures: A Molecular Simulation Study. Journal of Chemical & Engineering Data 64:9, pages 4103-4115.
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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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