Comparison of different force fields in the determination of the excess chemical potential of thiophene in the [C4MIM] [BF4, Cl, Br, CH3COO] ILs Marco Vinicio Velarde Salcedo 1 , Joel Sanchez-Badillo 2 , Marco Gallo 3 , Jorge López-Lemus 1
1 Universidad Autonoma del Estado de Mexico, Mexico 2 Facultad de ingeniería en Tecnología de la Madera, Universidad Michoacana de San Nicolas de Hidalgo, México 3 Tecnológico Nacional de México/ITCJ, Cd. Juárez, Chihuahua, México.
Ionic liquids (ILs) are neutral ionic compounds and presenting melting points under 100 °C. [1] By selecting a particular ion combination, it is possible to design ILs with unique and desired properties for specific tasks,[2] including the extractive desulfurization of oils. [3] The accurate prediction of solvation properties through molecular dynamics simulations requires accurate force fields (FFs) able to describe correctly all the interactions within molecules [4]. However, in non-polarizable FFs for ILs, dynamic properties are significantly underestimated [5]; This is consequence of the slow dynamics, usually overcome by scaling down the atomic charges [4]. Despite some calculated properties present reasonable agreement with experimental values by scaling the atomic charges, properties including diffusion coefficients, dielectric behavior and activity coefficients still differ from experimental values.[6] In this work, the excess chemical potential of thiophene in a series of imidazolium-based ILs was calculated using the CL&Pol FF of Pádua et al. [7] The ILs studied include the 1-butyl-3-methylimidazolium [C4mim] cation in combination with tetrafluoroborate [BF4], chlorine [Cl], bromine [Br] and acetate [CH3COO] anions. The results were compared to our previous results [8] obtained with non-polarizable FFs. References 1. R. D. Rogers and K. R. Seddon, Science, 2003, 302, 792. 2. Z. Lei, B. Chen, Y.-M. Koo and D. R. MacFarlane, Chem. Rev., 2017, 117, 6633–6635.
3. H. F. M. Zaid, C. F. Kait and M. I. A. Mutalib, Fuel, 2017, 192, 10–17. 4. Y. Zhang and E. J. Maginn, J. Phys. Chem. B, 2012, 116, 10036−10048. 5. A. A. H. Pádua, J. Chem. Phys. , 2017, 146, 204501
6. D. Bedrov, J.-P. Piquemal, O. Borodin, A. D. MacKerell, B. Roux and C. Schröder, Chemical Reviews, 2019, 119, 7940-7995. 7. K. Goloviznina, J. N. Canongia Lopes, M. Costa Gomes and A. A. H. Pádua, Journal of Chemical Theory and Computation, 2019, 15, 5858-5871. 8. M. V. Velarde-Salcedo, J. Sánchez-Badillo, M. Gallo and J. López-Lemus, RSC Advances, 2023, 11, 29394-29406.
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