Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation

Stefan Zahn; Richard Cybik

doi:doi:10.11648/j.nano.s.2014020601.13

| Peer-Reviewed

Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation

Stefan Zahn, Richard Cybik

Published in American Journal of Nano Research and Applications (Volume 2, Issue 6-1)

Received: 10 November 2014 Accepted: 25 November 2014 Published: 23 December 2014

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

Abstract

The reliability of four force fields developed for 1-alkyl-3-methylimidazolium bis¬(tri¬fluoro¬methylsulfonyl)imide ionic liquids are compared to an ab inito molecular dynamics simulation regarding structural properties. Except the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion as well as the intramolecular potential surface of the anion in solution, structural properties are reproduced very well by all investigated force fields. Most recommended can be the force field developed by Canongia Lopes and Pádua because it reproduces best the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion.

Published in	American Journal of Nano Research and Applications (Volume 2, Issue 6-1) This article belongs to the Special Issue Advanced Functional Materials
DOI	10.11648/j.nano.s.2014020601.13
Page(s)	19-26
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2014. Published by Science Publishing Group

Keywords

Ionic Liquids, Classical Molecular Dynamics Simulations, Ab Initio Molecular Dynamics Simulations

References

[1]	Wasserscheid, P.; Keim, W. Angew. Chem. Int. Ed. 2000, 39, 3772–3789.
[2]	Plechkova, N. V.; Seddon, K. R. Chem. Soc. Rev. 2008, 37, 123–150.
[3]	Walden, P. Bull. Acad. Sci. St Petersburg 1914, 405–422.
[4]	Wilkes, J. S.; Zaworotko, M. J. J. Chem. Soc., Chem. Commun. 1992, 965–967.
[5]	Li, C.; Lin, J. J. Mater. Chem. 2010, 20, 6831–6847.
[6]	Dupont, J.; Scholten, J. D. Chem. Soc. Rev. 2010, 39, 1780–1804.
[7]	Zahn, S.; Uhlig, F.; Thar, J.; Spickermann, C.; Kirchner, B. Angew. Chem. Int. Ed. 2008, 47, 3639–3641.
[8]	Zahn, S.; Bruns, G.; Thar, J.; Kirchner, B. Phys. Chem. Chem. Phys. 2008, 10, 6921–6924.
[9]	Zahn, S.; Kirchner, B. J. Phys. Chem. A 2008, 112, 8430–8435.
[10]	Izgorodina, E. I.; Bernard, U. L.; MacFarlane, D. R. J. Phys. Chem. A 2009, 113, 7064–7072.
[11]	Kohanoff, J.; Pinilla, C.; Youngs, T. G. A.; Artacho, E.; Soler, J. M. J. Chem. Phys. 2011, 135, 154505.
[12]	Grimme, S.; Hujo, W.; Kirchner, B. Phys. Chem. Chem. Phys. 2012, 14, 4875–4883.
[13]	Zahn, S.; MacFarlane, D. R.; Izgorodina, E. I. Phys. Chem. Chem. Phys. 2013, 15, 13664–13675.
[14]	Del Pópolo, M.; Lynden-Bell, R.; Kohanoff, J. J. Phys. Chem. B 2005, 109, 5895–5902.
[15]	Bühl, M.; Chaumont, A.; Schurhammer, R.; Wipff, G. J. Phys. Chem. B 2005, 109, 18591–18599.
[16]	Prado, C. E. R.; Pópolo, M. G. D.; Youngs, T. G. A.; Kohanoff, J.; and, R. M. L.-B. Mol. Phys. 2006, 104, 2477–2483.
[17]	Bhargava, B.; Balasubramanian, S. Chem. Phys. Lett. 2006, 417, 486–491.
[18]	Ghatee, M. H.; Ansari, Y. J. Chem. Phys. 2007, 126, 154502.
[19]	Bhargava, B. L.; Balasubramanian, S. J. Phys. Chem. B 2007, 111, 4477–4487.
[20]	Bagno, A.; D’Amico, F.; Saielli, G. ChemPhysChem 2007, 8, 873–881.
[21]	Bhargava, B. L.; Balasubramanian, S. J. Phys. Chem. B 2008, 112, 7566–7573.
[22]	Bhargava, B. L.; Saharay, M.; Balasubramanian, S. Bull. Mater. Sci. 2008, 31, 327–334.
[23]	Spickermann, C.; Thar, J.; Lehmann, S. B. C.; Zahn, S.; Hunger, J.; Buchner, R.; Hunt, P. A.; Welton, T.; Kirchner, B. J. Chem. Phys. 2008, 129, 104505.
[24]	Thar, J.; Brehm, M.; Seitsonen, A. P.; Kirchner, B. J. Phys. Chem. B 2009, 113, 15129–15132.
[25]	Zahn, S.; Thar, J.; Kirchner, B. J. Chem. Phys. 2010, 132, 124506.
[26]	Mallik, B. S.; Siepmann, J. I. J. Phys. Chem. B 2010, 114, 12577–12584.
[27]	Krekeler, C.; Dommert, F.; Schmidt, J.; Zhao, Y. Y.; Holm, C.; Berger, R.; Delle Site, L. Phys. Chem. Chem. Phys. 2010, 12, 1817–1821.
[28]	Zahn, S.; Wendler, K.; Delle Site, L.; Kirchner, B. Phys. Chem. Chem. Phys. 2011, 13, 15083–15093.
[29]	Wendler, K.; Zahn, S.; Dommert, F.; Berger, R.; Holm, C.; Kirchner, B.; Delle Site, L. J. Chem. Theory Comput. 2011, 7, 3040–3044.
[30]	Brüssel, M.; Brehm, M.; Voigt, T.; Kirchner, B. Phys. Chem. Chem. Phys. 2011, 13, 13617–13620.
[31]	Brüssel, M.; Brehm, M.; Pensado, A. S.; Malberg, F.; Ramzan, M.; Stark, A.; Kirchner, B. Phys. Chem. Chem. Phys. 2012, 14, 13204–13215.
[32]	Pensado, A. S.; Brehm, M.; Thar, J.; Seitsonen, A. P.; Kirchner, B. ChemPhysChem 2012, 13, 1845–1853.
[33]	Wendler, K.; Brehm, M.; Malberg, F.; Kirchner, B.; Delle Site, L. J. Chem. Theory Comput. 2012, 8, 1570–1579.
[34]	Brehm, M.; Weber, H.; Pensado, A. S.; Stark, A.; Kirchner, B. Phys. Chem. Chem. Phys. 2012.
[35]	Zhang, Y.; Maginn, E. J. J. Phys. Chem. B 2012, 116, 10036–10048.
[36]	Bodo, E.; Sferrazza, A.; Caminiti, R.; Mangialardo, S.; Postorino, P. J. Chem. Phys. 2013, 139, 144309.
[37]	Hollóczki, O.; Kelemen, Z.; Könczöl, L.; Szieberth, D.; Nyulászi, L.; Stark, A.; Kirchner, B. Chem.Phys.Chem. 2013, 14, 315–320.
[38]	Hollóczki, O.; Firaha, D. S.; Friedrich, J.; Brehm, M.; Cybik, R.; Wild, M.; Stark, A.; Kirchner, B. J. Phys. Chem. B 2013, 117, 5898–5907.
[39]	Firaha, D. S.; Kirchner, B. J. Chem. Eng. Data 2014, DOI: 10.1021/je500166d.
[40]	Thomas, M.; Brehm, M.; Hollóczki, O.; Kelemen, Z.; Nyulászi, L.; Pasinszki, T.; Kirchner, B. J. Chem. Phys. 2014, 141, 024510.
[41]	Thomas, M.; Brehm, M.; Hollóczki, O.; Kirchner, B. Chem. Eur. J. 2014, 20, 1622–1629.
[42]	Payal, R. S.; Balasubramanian, S. Phys. Chem. Chem. Phys. 2014, 16, 17458–17465.
[43]	Gabl, S.; Schröder, C.; Steinhauser, O. J. Chem. Phys. 2012, 137, 094501.
[44]	Hanke, C. G.; Price, S. L.; Lynden-Bell, R. M. Mol. Phys. 2001, 99, 801–809.
[45]	Hunt, P. A. Mol. Simul. 2006, 32, 1–10.
[46]	Pádua, A. A. H.; Costa Gomes, M. F.; Canongia Lopes, J. N. A. Acc. Chem. Res. 2007, 40, 1087–1096.
[47]	Wang, Y.; Jiang, W.; Yan, T.; Voth, G. A. Acc. Chem. Res. 2007, 40, 1193–1199.
[48]	Lynden-Bell, R. M.; Del Pópolo, M. G.; Youngs, T. G. A.; Kohanoff, J.; Hanke, C. G.; Harper, J. B.; Pinilla, C. C. Acc. Chem. Res. 2007, 40, 1138–1145.
[49]	Maginn, E. J. Acc. Chem. Res. 2007, 40, 1200–1207.
[50]	Bhargava, B. L.; Balasubramanian, S.; Klein, M. L. Chem. Commun. 2008, 3339–3351.
[51]	Kirchner, B. Top. Curr. Chem. 2009, 290, 213–262.
[52]	Borodin, O. J. Phys. Chem. B 2009, 113, 11463–11478.
[53]	Maginn, E. J. J. Phys.: Condens. Matter 2009, 21, 373101.
[54]	Dommert, F.; Wendler, K.; Berger, R.; Delle Site, L.; Holm, C. ChemPhysChem 2012, 13, 1625–1637.
[55]	Canongia Lopes, J. N.; Deschamps, J.; Pádua, A. A. H. J. Phys. Chem. B 2004, 108, 2038–2047.
[56]	Canongia Lopes, J. N.; Deschamps, J.; Pádua, A. A. H. J. Phys. Chem. B 2004, 108, 11250–11250.
[57]	Canongia Lopes, J. N.; Pádua, A. A. H. J. Phys. Chem. B 2004, 108, 16893–16898.
[58]	Canongia Lopes, J. N.; Pádua, A. A. H. J. Phys. Chem. B 2006, 110, 19586–19592.
[59]	Canongia Lopes, J. N.; Pádua, A. A. H.; Shimizu, K. J. Phys. Chem. B 2008, 112, 5039–5046.
[60]	Shimizu, K.; Almantariotis, D.; Costa Gomes, M. F.; Pádua, A. A. H.; Canongia Lopes, J. N. J. Phys. Chem. B 2010, 114, 3592–3600.
[61]	Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 1225–11236.
[62]	Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
[63]	Köddermann, T.; Paschek, D.; Ludwig, R. ChemPhysChem 2007, 8, 2464–2470.
[64]	Zhao, W.; Eslami, H.; und Florian Müller-Plathe, W. L. C. Z. Phys. Chem. 2007, 221, 1647–1662.
[65]	Youngs, T. G. A.; Hardacre, C. ChemPhysChem 2008, 9, 1548–1558.
[66]	Bhargava, B. L.; Balasubramanian, S. J. Chem. Phys. 2007, 127, 114510.
[67]	Morrow, T. I.; Maginn, E. J. J. Phys. Chem. B 2002, 106, 12807–12813.
[68]	Liu, H.; Maginn, E. J. Chem. Phys. 2011, 135, 124507.
[69]	Wang, J. M.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157–1174.
[70]	Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269–10280.
[71]	Wang, Y.; Voth, G. A. J. Am. Chem. Soc. 2005, 127, 12192–12193.
[72]	Canongia Lopes, J.; Pádua, A. J. Phys. Chem. B 2006, 110, 3330–3335.
[73]	Triolo, A.; Russina, O.; Bleif, H.-J.; Di Cola, E. J. Phys. Chem. B 2007, 111, 4641–4644.
[74]	Xiao, D.; Rajian, J. R.; Cady, A.; Li, S.; Bartsch, R. A.; Quitevis, E. L. J. Phys. Chem. B 2007, 111, 4669–4677.
[75]	VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. J. Comp. Phys. Comm. 2005, 167, 103–128.
[76]	CP2K developers group, http://www.cp2k.org/.
[77]	Tokuda, H.; Hayamizu, K.; Ishii, K.; Susan, M. A. B. H.; Watanabe, M. J. Phys. Chem. B 2005, 109, 6103–6110.
[78]	Nosé, S. J. Chem. Phys. 1984, 81, 511–519.
[79]	Hoover, W. G. Phys. Rev. A 1985, 31, 1695–1697.
[80]	Martyna, G. J.; Klein, M. L.; Tuckerman, M. J. Chem. Phys. 1992, 97, 2635–2643.
[81]	Becke, A. D. Phys. Rev. A 1988, 38, 3098–3100.
[82]	Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785–789.
[83]	Grimme, S. J. Comput. Chem. 2006, 27, 1787–1799.
[84]	VandeVondele, J.; Hutter, J. J. Chem. Phys. 2007, 127, 114105.
[85]	Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54, 1703–1710.
[86]	Hartwigsen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58, 3641–3662.
[87]	Krack, M. Theor. Chem. Acc. 2005, 114, 145–152.
[88]	Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
[89]	Kossmann, S.; Kirchner, B.; Neese, F. Mol. Phys. 2007, 105, 2049–2071.
[90]	Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104.
[91]	Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257–2261.
[92]	Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654–3665.
[93]	Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41–51.
[94]	Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 3396–3402.
[95]	Weigend, F. Phys. Chem. Chem. Phys. 2006, 8, 1057–1065.
[96]	Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327–341.
[97]	Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles; McGraw-Hill, 1981.
[98]	Plimpton, S. J. Comp. Phys. 1995, 117, 1–19.
[99]	Brehm, M.; Kirchner, B. J. Chem. Inf. Model. 2011, 51, 2007–2023.

Cite This Article

Plain Text BibTeX RIS

APA Style

Stefan Zahn, Richard Cybik. (2014). Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation. American Journal of Nano Research and Applications, 2(6-1), 19-26. https://doi.org/10.11648/j.nano.s.2014020601.13

Copy | Download

ACS Style

Stefan Zahn; Richard Cybik. Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation. Am. J. Nano Res. Appl. 2014, 2(6-1), 19-26. doi: 10.11648/j.nano.s.2014020601.13

Copy | Download

AMA Style

Stefan Zahn, Richard Cybik. Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation. Am J Nano Res Appl. 2014;2(6-1):19-26. doi: 10.11648/j.nano.s.2014020601.13

Copy | Download

@article{10.11648/j.nano.s.2014020601.13,
  author = {Stefan Zahn and Richard Cybik},
  title = {Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation},
  journal = {American Journal of Nano Research and Applications},
  volume = {2},
  number = {6-1},
  pages = {19-26},
  doi = {10.11648/j.nano.s.2014020601.13},
  url = {https://doi.org/10.11648/j.nano.s.2014020601.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.nano.s.2014020601.13},
  abstract = {The reliability of four force fields developed for 1-alkyl-3-methylimidazolium bis¬(tri¬fluoro¬methylsulfonyl)imide ionic liquids are compared to an ab inito molecular dynamics simulation regarding structural properties. Except the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion as well as the intramolecular potential surface of the anion in solution, structural properties are reproduced very well by all investigated force fields. Most recommended can be the force field developed by Canongia Lopes and Pádua because it reproduces best the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion.},
 year = {2014}
}

Copy | Download

TY  - JOUR
T1  - Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation
AU  - Stefan Zahn
AU  - Richard Cybik
Y1  - 2014/12/23
PY  - 2014
N1  - https://doi.org/10.11648/j.nano.s.2014020601.13
DO  - 10.11648/j.nano.s.2014020601.13
T2  - American Journal of Nano Research and Applications
JF  - American Journal of Nano Research and Applications
JO  - American Journal of Nano Research and Applications
SP  - 19
EP  - 26
PB  - Science Publishing Group
SN  - 2575-3738
UR  - https://doi.org/10.11648/j.nano.s.2014020601.13
AB  - The reliability of four force fields developed for 1-alkyl-3-methylimidazolium bis¬(tri¬fluoro¬methylsulfonyl)imide ionic liquids are compared to an ab inito molecular dynamics simulation regarding structural properties. Except the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion as well as the intramolecular potential surface of the anion in solution, structural properties are reproduced very well by all investigated force fields. Most recommended can be the force field developed by Canongia Lopes and Pádua because it reproduces best the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion.
VL  - 2
IS  - 6-1
ER  -

Copy | Download

Author Information

Stefan Zahn

Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, University of Leipzig, Leipzig, Germany
Richard Cybik

Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, University of Leipzig, Leipzig, Germany

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

Stefan Zahn, Richard Cybik. (2014). Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation. American Journal of Nano Research and Applications, 2(6-1), 19-26. https://doi.org/10.11648/j.nano.s.2014020601.13

Copy | Download

ACS Style

Stefan Zahn; Richard Cybik. Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation. Am. J. Nano Res. Appl. 2014, 2(6-1), 19-26. doi: 10.11648/j.nano.s.2014020601.13

Copy | Download

AMA Style

Stefan Zahn, Richard Cybik. Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation. Am J Nano Res Appl. 2014;2(6-1):19-26. doi: 10.11648/j.nano.s.2014020601.13

Copy | Download

@article{10.11648/j.nano.s.2014020601.13,
  author = {Stefan Zahn and Richard Cybik},
  title = {Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation},
  journal = {American Journal of Nano Research and Applications},
  volume = {2},
  number = {6-1},
  pages = {19-26},
  doi = {10.11648/j.nano.s.2014020601.13},
  url = {https://doi.org/10.11648/j.nano.s.2014020601.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.nano.s.2014020601.13},
  abstract = {The reliability of four force fields developed for 1-alkyl-3-methylimidazolium bis¬(tri¬fluoro¬methylsulfonyl)imide ionic liquids are compared to an ab inito molecular dynamics simulation regarding structural properties. Except the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion as well as the intramolecular potential surface of the anion in solution, structural properties are reproduced very well by all investigated force fields. Most recommended can be the force field developed by Canongia Lopes and Pádua because it reproduces best the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion.},
 year = {2014}
}

Copy | Download

TY  - JOUR
T1  - Comparison of Four Ionic Liquid Force Fields to an Ab Initio Molecular Dynamics Simulation
AU  - Stefan Zahn
AU  - Richard Cybik
Y1  - 2014/12/23
PY  - 2014
N1  - https://doi.org/10.11648/j.nano.s.2014020601.13
DO  - 10.11648/j.nano.s.2014020601.13
T2  - American Journal of Nano Research and Applications
JF  - American Journal of Nano Research and Applications
JO  - American Journal of Nano Research and Applications
SP  - 19
EP  - 26
PB  - Science Publishing Group
SN  - 2575-3738
UR  - https://doi.org/10.11648/j.nano.s.2014020601.13
AB  - The reliability of four force fields developed for 1-alkyl-3-methylimidazolium bis¬(tri¬fluoro¬methylsulfonyl)imide ionic liquids are compared to an ab inito molecular dynamics simulation regarding structural properties. Except the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion as well as the intramolecular potential surface of the anion in solution, structural properties are reproduced very well by all investigated force fields. Most recommended can be the force field developed by Canongia Lopes and Pádua because it reproduces best the hydrogen bond structure between the most acidic hydrogen atom of the imidazolium ring and the nitrogen atom of the anion.
VL  - 2
IS  - 6-1
ER  -

Copy | Download