Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations

Jamali, Seyed Hossein; Ramdin, Mahinder; Becker, Tim M.; Torres‐Knoop, Ariana; Dubbeldam, David; Buijs, Wim; Vlugt, Thijs J. H.

doi:10.1016/j.fluid.2016.11.015

Cited by 31 publications

(22 citation statements)

References 59 publications

(58 reference statements)

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“…[195]. The CFCMC method (both 2007 [59] and 2016 versions [123]) has been a frequently used method for studying VLE calculations [45,60,182,183,197], screening of gas solubilities of different compounds in various solvents [198][199][200], calculations of physisorption and chemisorption of different compounds in liquid solvents [42,64,[201][202][203][204][205][206][207][208][209][210]. Recently, Mullen and Maginn [63] introduced an adaptation of the reaction ensemble combined with the CFCMC method in which pairwise transformation of xylene isomers is simulated by performing walks in λ-space.…”

Section: Other Recent Applications Of the Cfcmc Methodsmentioning

confidence: 99%

Recent advances in the continuous fractional component Monte Carlo methodology

Rahbari

Hens

Ramdin

et al. 2020

Molecular Simulation

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In this paper, we review recent advances in the Continuous Fractional Component Monte Carlo (CFCMC) methodology and present a historic overview of the most important developments that have led to this method. The CFCMC method has gained attention for Monte Carlo simulations of adsorption at high loading, and phase and reaction equilibria of dense systems. It has recently been extended to reactive systems. The main features of the CFCMC method are: (1) Increased molecule exchange efficiency between different phases in single and multicomponent (reactive) systems, which improves the efficiency and accuracy of phase equilibria simulations at high densities; (2) Direct calculation of the chemical potential from a single simulation; (3) Direct calculation of partial molar properties from a single simulation. The developed simulation techniques are incorporated in the open-source molecular simulation software Brick-CFCMC.

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Section: Other Recent Applications Of the Cfcmc Methodsmentioning

confidence: 99%

Recent advances in the continuous fractional component Monte Carlo methodology

Rahbari

Hens

Ramdin

et al. 2020

Molecular Simulation

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“…1,45−55 Applications of this approach include computation of the loading and enthalpy of adsorption of guest molecules in porous materials near the saturation loading, 38,45 reaction equilibria of complex systems, 1 and solubilities of small molecules in ionic liquids. 43,44,46,47,56−59 For more details on the challenges of Monte Carlo simulations in open ensembles, the reader is referred to refs (60−62). The combination of CFCMC in RxMC was first proposed by Rosch and Maginn 55 (from now on referred to as “parallel Rx/CFC”).…”

Section: Introductionmentioning

confidence: 99%

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

Poursaeidesfahani

Hens

Rahbari

et al. 2017

J. Chem. Theory Comput.

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122

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A new formulation of the Reaction Ensemble Monte Carlo technique (RxMC) combined with the Continuous Fractional Component Monte Carlo method is presented. This method is denoted by serial Rx/CFC. The key ingredient is that fractional molecules of either reactants or reaction products are present and that chemical reactions always involve fractional molecules. Serial Rx/CFC has the following advantages compared to other approaches: (1) One directly obtains chemical potentials of all reactants and reaction products. Obtained chemical potentials can be used directly as an independent check to ensure that chemical equilibrium is achieved. (2) Independent biasing is applied to the fractional molecules of reactants and reaction products. Therefore, the efficiency of the algorithm is significantly increased, compared to the other approaches. (3) Changes in the maximum scaling parameter of intermolecular interactions can be chosen differently for reactants and reaction products. (4) The number of fractional molecules is reduced. As a proof of principle, our method is tested for Lennard-Jones systems at various pressures and for various chemical reactions. Excellent agreement was found both for average densities and equilibrium mixture compositions computed using serial Rx/CFC, RxMC/CFCMC previously introduced by Rosch and Maginn (Journal of Chemical Theory and Computation, 2011, 7, 269–279), and the conventional RxMC approach. The serial Rx/CFC approach is also tested for the reaction of ammonia synthesis at various temperatures and pressures. Excellent agreement was found between results obtained from serial Rx/CFC, experimental results from literature, and thermodynamic modeling using the Peng–Robinson equation of state. The efficiency of reaction trial moves is improved by a factor of 2 to 3 (depending on the system) compared to the RxMC/CFCMC formulation by Rosch and Maginn.

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“… 51 , 52 In our previous work, we studied the solubility of natural gas, synthesis gas, or acidic gas components in commercial solvents as well as ionic liquids. 48 , 53 − 56 The results were verified on the basis of the available experimental data. Good agreement between the experiments and simulations indicates the capability of this method in predicting gas solubility data.…”

Section: Simulation Detailsmentioning

confidence: 63%

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

et al. 2017

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Crown-ethers have recently been used to assemble porous liquids (PLs), which are liquids with permanent porosity formed by mixing bulky solvent molecules (e.g., 15-crown-5 ether) with solvent-inaccessible organic cages. PLs and crown-ethers belong to a novel class of materials, which can potentially be used for gas separation and storage, but their performance for this purpose needs to be assessed thoroughly. Here, we use molecular simulations to study the gas separation performance of crown-ethers as the solvent of porous liquids. The TraPPE force field for linear ether molecules has been adjusted by fitting a new set of torsional potentials to accurately describe cyclic crown-ether molecules. Molecular dynamics (MD) simulations have been used to compute densities, shear viscosities, and self-diffusion coefficients of 12-crown-4, 15-crown-5, and 18-crown-6 ethers. In addition, Monte Carlo (MC) simulations have been used to compute the solubility of the gases CO2, CH4, and N2 in 12-crown-4 and 15-crown-5 ether. The computed properties are compared with available experimental data of crown-ethers and their linear counterparts, i.e., polyethylene glycol dimethyl ethers.

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Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations

Cited by 31 publications

References 59 publications

Recent advances in the continuous fractional component Monte Carlo methodology

Recent advances in the continuous fractional component Monte Carlo methodology

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations

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