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Research Articles

Rapid screening of gas solubility in ionic liquids using biased particle insertions with pre-sampled liquid trajectories

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Pages 26-42 | Received 08 Aug 2023, Accepted 01 Oct 2023, Published online: 17 Oct 2023

References

  • Shiflett MB, Maginn EJ. The solubility of gases in ionic liquids. AIChE J. 2017;63(11):4722–4737. doi: 10.1002/aic.15957
  • Yazaydin AO, Snurr RQ, Park TH, et al. Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. J Am Chem Soc. 2009;131(51):18198–18199. doi: 10.1021/ja9057234
  • Avci G, Velioglu S, Keskin S. High-throughput screening of MOF adsorbents and membranes for H2 purification and CO2 capture. ACS Appl Mater Interfaces. 2018;10(39):33693–33706. doi: 10.1021/acsami.8b12746
  • Widom B. Some topics in the theory of fluids. J Chem Phys. 1963;39(11):2808–2812. doi: 10.1063/1.1734110
  • Sirjoosingh A, Alavi S, Woo TK. Grand-canonical Monte Carlo and molecular-dynamics simulations of carbon-dioxide and carbon-monoxide adsorption in zeolitic imidazolate framework materials. J Phys Chem C. 2010;114(5):2171–2178. doi: 10.1021/jp908058n
  • Shah JK, Marin-Rimoldi E, Mullen RG, et al. Cassandra: an open source Monte Carlo package for molecular simulation. J Comp Chem. 2017;38(19):1727–1739. doi: 10.1002/jcc.v38.19
  • C da Silva DA, Pinzon C MJ, Messias A, et al. Effect of conductivity, viscosity, and density of water-in-salt electrolytes on the electrochemical behavior of supercapacitors: molecular dynamics simulations and in situ characterization studies. Mater Adv. 2022;3:611–623. doi: 10.1039/D1MA00890K
  • Philippi F, Rauber D, Eliasen KL, et al. Pressing matter: why are ionic liquids so viscous?. Chem Sci. 2022;13:2735–2743. doi: 10.1039/D1SC06857A
  • Shah JK, Maginn EJ. Monte Carlo simulations of gas solubility in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate. J Phys Chem B. 2005;109(20):10395–10405. doi: 10.1021/jp0442089
  • Zhang L, Siepmann J. Pressure dependence of the vapor-liquid-liquid phase behavior in ternary mixtures consisting of n-alkanes, n-perfluoroalkanes, and carbon dioxide. J Phys Chem B. 2005 Feb 24;109(7):2911–2919. doi: 10.1021/jp0482114
  • Shi W, Maginn EJ. Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: development and implementation of the continuous fractional component move. J Comput Chem. 2008 Nov 30;29(15):2520–2530. doi: 10.1002/jcc.v29:15
  • Ramdin M, Balaji SP, Manuel Vicent-Luna J, et al. Solubility of the precombustion gases CO 2, CH 4, CO, H 2, N 2, and H 2S in the ionic liquid [bmim][Tf2N] from Monte Carlo simulations. J Phys Chem C. 2014 Oct 16;118(41):23599–23604. doi: 10.1021/jp5080434
  • Wang N, DeFever RS, Maginn EJ. Alchemical free energy and Hamiltonian replica exchange molecular dynamics to compute hydrofluorocarbon isotherms in imidazolium-based ionic liquids. J Chem Theory Comput. in press. 10.1021/acs.jctc.3c00206(0)
  • Rahbari A, Hens R, Ramdin M, et al. Recent advances in the continuous fractional component Monte Carlo methodology. Mol Sim. 2021 Jul 24;47(10–11, SI):804–823. doi: 10.1080/08927022.2020.1828585
  • Kofke D, Cummings P. Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation. Mol Phys. 1997 Dec 20;92(6):973–996. doi: 10.1080/002689797169600
  • Colon YJ, Snurr RQ. High-throughput computational screening of metal-organic frameworks. Chem Soc Rev. 2014 Aug 21;43(16):5735–5749. doi: 10.1039/C4CS00070F
  • Boulougouris G, Errington J, Economou I, et al. Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures. J Phys Chem B. 2000 May 25;104(20):4958–4963. doi: 10.1021/jp994063j
  • Kar S, Chakravarty C. Computational evaluation of Henry's constants and isosteric heats of sorption for Lennard-Jones sorbates in Na-Y zeolite. Mol Phys. 2001 Sep 10;99(17):1517–1521. doi: 10.1080/00268970110057833
  • Watanabe M, Kodama D, Makino T, et al. CO 2 absorption properties of imidazolium based ionic liquids using a magnetic suspension balance. Fluid Phase Equil. 2016 Jul 25;420:44–49. doi: 10.1016/j.fluid.2015.12.055
  • Huang X, Margulis C, Li Y, et al. Why is the partial molar volume of CO 2 so small when dissolved in a room temperature ionic liquid? Structure and dynamics of CO 2 dissolved in [bmim(+)] [PF6-]. J Am Chem Soc. 2005 Dec 21;127(50):17842–17851. doi: 10.1021/ja055315z
  • DeFever RS, Maginn EJ. Mosdef cassandra. 2020. Available from: https://github.com/MaginnGroup/mosdef_cassandra.
  • Wang J, Wolf RM, Caldwell JW, et al. Development and testing of a general amber force field. J Comput Chem. 2004;25(9):1157–1174. doi: 10.1002/jcc.20035
  • Befort BJ, DeFever RS, Tow GM, et al. Machine learning directed optimization of classical molecular modeling force fields. J Chem Inf Model. 2021;61(9):4400–4414. doi: 10.1021/acs.jcim.1c00448
  • Wang N, Zhang Y, Al-Barghouti KS, et al. Structure and dynamics of hydrofluorocarbon/ionic liquid mixtures: an experimental and molecular dynamics study. J Phys Chem B. 2022;126(41):8309–8321. doi: 10.1021/acs.jpcb.2c05787
  • Raabe G. Molecular simulation studies on the vapor–liquid phase equilibria of binary mixtures of R-1234yf and R-1234ze(e) with R-32 and CO 2. J Chem Eng Data. 2013;58(6):1867–1873. doi: 10.1021/je4002619
  • Thompson AP, Aktulga HM, Berger R, et al. LAMMPS -- a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp Phys Comm. 2022;271:108171. doi: 10.1016/j.cpc.2021.108171
  • Shah JK, Maginn EJ. A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules. J Chem Phys. 2011;135(13):134121–134121–11. doi: 10.1063/1.3644939
  • Shah JK, Maginn EJ. A Monte Carlo simulation study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate: liquid structure, volumetric properties and infinite dilution solution thermodynamics of CO 2. Fluid Phase Equilib. 2004;222-223:195–203. doi: 10.1016/j.fluid.2004.06.027
  • Efron B. Better bootstrap confidence intervals. J Am Stat Assoc. 1987;82(397):171–185. doi: 10.1080/01621459.1987.10478410
  • Jung K, Lee J, Gupta V, et al. Comparison of bootstrap confidence interval methods for GSCA using a Monte Carlo simulation. Front Psychol. 2019;10. doi: 10.3389/fpsyg.2019.02215
  • Morais ARC, Harders AN, Baca KR, et al. Phase equilibria, diffusivities, and equation of state modeling of HFC-32 and HFC-125 in imidazolium-based ionic liquids for the separation of R-410a. Ind Eng Chem Res. 2020;59(40):18222–18235. doi: 10.1021/acs.iecr.0c02820

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