Distributed charge models of liquid methane and ethane for dielectric effects and solvation

References

• J.J. Sattler, J. Ruiz-Martinez, E. Santillan-Jimenez and B.M. Weckhuysen, Chem. Rev. 114, 10613–10653 (2014). doi:https://doi.org/10.1021/cr5002436.
   PubMed Web of Science ®Google Scholar
• S. Faramawy, T. Zaki and A.-E. Sakr, J. Nat. Gas Sci. Eng. 34, 34–54 (2016). doi:https://doi.org/10.1016/j.jngse.2016.06.030.
   Web of Science ®Google Scholar
• D.A. Wood, C. Nwaoha and B.F. Towler, J. Nat. Gas. Sci. Eng. 9, 196–208 (2012). doi:https://doi.org/10.1016/j.jngse.2012.07.001.
   Web of Science ®Google Scholar
• D. Chandler, Introduction to Modern Statistical Mechanics (Oxford University Press, New York, NY, 1987).
   Google Scholar
• J.P. Hansen and I.R. McDonald, Theory of Simple Liquids (Elsevier Ltd., Amsterdam, 2006).
   Google Scholar
• A.G. Hayes, Annu. Rev. Earth. Planet. Sci. 44, 57–83 (2016). doi:https://doi.org/10.1146/annurev-earth-060115-012247.
   Web of Science ®Google Scholar
• C. Nixon, R. Lorenz, R. Achterberg, A. Buch, P. Coll, R. Clark, R. Courtin, A. Hayes, L. Iess, R. Johnson, R. Lopes, M. Mastrogiuseppe, K. Mandt, D. Mitchell, F. Raulin, A. Rymer, H.T. Smith, A. Solomonidou, C. Sotin, D. Strobel, E. Turtle, V. Vuitton, R. West and R. Yelle, Planet. Space Sci. 155, 50–72 (2018). doi:https://doi.org/10.1016/j.pss.2018.02.009.
   Web of Science ®Google Scholar
• C.P. McKay, Life 6 (1), 8 (2016). doi:https://doi.org/10.3390/life6010008.
   PubMedGoogle Scholar
• D. Cordier, O. Mousis, J.I. Lunine, P. Lavvas and V. Vuitton, Astrophys. J. 768, L23 (2013). doi:https://doi.org/10.1088/2041-8205/768/1/L23.
   Web of Science ®Google Scholar
• M. Mastrogiuseppe, V. Poggiali, A.G. Hayes, J.I. Lunine, R. Seu, G. Mitri and R.D. Lorenz, Nat. Astron. 3, 535–542 (2019). doi:https://doi.org/10.1038/s41550-019-0714-2.
   Web of Science ®Google Scholar
• D. Cordier, O. Mousis, J.I. Lunine, P. Lavvas and V. Vuitton, Astrophys. J. 707, L128–L131 (2009). doi:https://doi.org/10.1088/0004-637X/707/2/L128.
   Web of Science ®Google Scholar
• S.M. Hörst, J. Geophys. Res. Planets 122, 432–482 (2017). doi:https://doi.org/10.1002/jgre.v122.3.
   Web of Science ®Google Scholar
• T. Tokano, C.P. McKay, F.M. Neubauer, S.K. Atreya, F. Ferri, M. Fulchignoni and H.B. Niemann, Nature 442, 432–435 (2006). doi:https://doi.org/10.1038/nature04948.
   PubMed Web of Science ®Google Scholar
• C. Sagan, W.R. Thompson and B.N. Khare, Acc. Chem. Res. 25, 286–292 (1992). doi:https://doi.org/10.1021/ar00019a003.
   PubMed Web of Science ®Google Scholar
• J.I. Lunine, M.L. Cable, S.M. Hörst and M. Rahm, in Planetary Astrobiology, edited by V.S. Meadows, G.N. Arney, B.E. Schmidt and D.J.D. Marais (University of Arizona Press, Tucson, AZ, 2020), pp. 247–266.
   Google Scholar
• C.D. Neish, R.D. Lorenz, E.P. Turtle, J.W. Barnes, M.G. Trainer, B. Stiles, R. Kirk, C.A. Hibbitts and M.J. Malaska, Astrobiology 18, 571–585 (2018). doi:https://doi.org/10.1089/ast.2017.1758.
   PubMed Web of Science ®Google Scholar
• F. Raulin, C. Brassé, O. Poch and P. Coll, Chem. Soc. Rev. 41, 5380 (2012). doi:https://doi.org/10.1039/c2cs35014a.
   PubMed Web of Science ®Google Scholar
• J. Kawai, Y. Kebukawa, C.P. McKay and K. Kobayashi, Life. Sci. Space Res. (Amst) 20, 20–29 (2019). doi:https://doi.org/10.1016/j.lssr.2018.11.002.
   PubMed Web of Science ®Google Scholar
• C.P. McKay, Planet. Space Sci. 44 (8), 741–747 (1996). doi:https://doi.org/10.1016/0032-0633(96)00009-8.
   Web of Science ®Google Scholar
• J. Kawai, S. Jagota, T. Kaneko, Y. Obayashi, B.N. Khare, C.P. McKay and K. Kobayashi, Chem. Lett. 42 (6), 633–635 (2013). doi:https://doi.org/10.1246/cl.130101.
   Web of Science ®Google Scholar
• S. Singh, J.-P. Combe, D. Cordier, A. Wagner, V.F. Chevrier and Z. McMahon, Geochim. Cosmochim. Acta 208, 86–101 (2017). doi:https://doi.org/10.1016/j.gca.2017.03.007.
   Web of Science ®Google Scholar
• T. Cornet, D. Cordier, T.L. Bahers, O. Bourgeois, C. Fleurant, S.L. Mouélic and N. Altobelli, J. Geophys. Res. Planets 120, 1044–1074 (2015). doi:https://doi.org/10.1002/2014JE004738.
   Web of Science ®Google Scholar
• L.R. Corrales, T.D. Yi, S.K. Trumbo, D. Shalloway, J.I. Lunine and D.A. Usher, J. Chem. Phys. 146, 104308 (2017). doi:https://doi.org/10.1063/1.4978395.
   PubMed Web of Science ®Google Scholar
• M.G. Martin and J.I. Siepmann, J. Phys. Chem. B 102, 2569–2577 (1998). doi:https://doi.org/10.1021/jp972543+.
   Web of Science ®Google Scholar
• R. Righini, K. Maki and M.L. Klein, Chem. Phys. Lett. 80, 301–305 (1981). doi:https://doi.org/10.1016/0009-2614(81)80113-3.
   Web of Science ®Google Scholar
• W.L. Jorgensen, D.S. Maxwell and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225–11236 (1996). doi:https://doi.org/10.1021/ja9621760.
   Web of Science ®Google Scholar
• J.W. Ponder and D.A. Case, in Advances in Protein Chemistry (Elsevier, Amsterdam, 2003), Vol. 66, pp. 27–85.
   Google Scholar
• G. Firanescu, D. Luckhaus, G.N. Patey, S.K. Atreya and R. Signorell, Icarus 212, 779–789 (2011). doi:https://doi.org/10.1016/j.icarus.2011.01.021.
   Web of Science ®Google Scholar
• D. Luckhaus, G. Firanescu, E.K. Lang, G.N. Patey and R. Signorell, Mol. Phys. 111, 2233–2242 (2013). doi:https://doi.org/10.1080/00268976.2013.798439.
   Web of Science ®Google Scholar
• D.G. Bounds, M.L. Klein and G. Patey, J. Chem. Phys. 72, 5348–5356 (1980). doi:https://doi.org/10.1063/1.439027.
   Web of Science ®Google Scholar
• B. Chen, J.I. Siepmann, K.J. Oh and M.L. Klein, J. Chem. Phys. 116, 4317–4329 (2002). doi:https://doi.org/10.1063/1.1445751.
   Web of Science ®Google Scholar
• I.V. Vorobyov, V.M. Anisimov and A.D. MacKerell, J. Phys. Chem. B 109, 18988–18999 (2005). doi:https://doi.org/10.1021/jp053182y.
   PubMed Web of Science ®Google Scholar
• J.E. Davis, G.L. Warren and S. Patel, J. Phys. Chem. B 112, 8298–8310 (2008). doi:https://doi.org/10.1021/jp8003129.
   PubMed Web of Science ®Google Scholar
• M.J. McGrath, I.-F.W. Kuo, J.N. Ghogomu, C.J. Mundy and J.I. Siepmann, J. Phys. Chem. B 115, 11688–11692 (2011). doi:https://doi.org/10.1021/jp205072v.
   PubMed Web of Science ®Google Scholar
• D. Richters and T.D. Kühne, JETP Lett. 97, 184–187 (2013). doi:https://doi.org/10.1134/S0021364013040127.
   Web of Science ®Google Scholar
• J.A. Lemkul, J. Huang, B. Roux and A.D. MacKerell, Chem. Rev. 116, 4983–5013 (2016). doi:https://doi.org/10.1021/acs.chemrev.5b00505.
   PubMed Web of Science ®Google Scholar
• C.G. Pruteanu, V. Naden Robinson, N. Ansari, A.A. Hassanali, S. Scandolo and J.S. Loveday, J. Phys. Chem. Lett. 11, 4826–4833 (2020). doi:https://doi.org/10.1021/acs.jpclett.0c01410.
   PubMed Web of Science ®Google Scholar
• C.J. Fennell, L. Li and K.A. Dill, J. Phys. Chem. B 116, 6936–6944 (2012). doi:https://doi.org/10.1021/jp3002383.
   PubMed Web of Science ®Google Scholar
• B. Hess, C. Kutzner, D. van der Spoel and E. Lindahl, J. Chem. Theory Comp. 4 (3), 435–447 (2008). doi:https://doi.org/10.1021/ct700301q.
   PubMed Web of Science ®Google Scholar
• H.J.C. Berendsen, D. van der Spoel and R. van Drunen, Comput. Phys. Commun. 91, 43–56 (1995). doi:https://doi.org/10.1016/0010-4655(95)00042-E.
   Web of Science ®Google Scholar
• D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A.E. Mark and H.J.C. Berendsen, J. Comput. Chem. 26 (16), 1701–1718 (2005). doi:https://doi.org/10.1002/(ISSN)1096-987X.
   PubMed Web of Science ®Google Scholar
• S. Nosé, J. Chem. Phys. 81, 511–519 (1984). doi:https://doi.org/10.1063/1.447334.
   Web of Science ®Google Scholar
• W.G. Hoover, Phys. Rev. A 31, 1695–1697 (1985). doi:https://doi.org/10.1103/PhysRevA.31.1695.
   PubMed Web of Science ®Google Scholar
• H.C. Andersen, J. Chem. Phys. 72 (4), 2384–2393 (1980). doi:https://doi.org/10.1063/1.439486.
   Web of Science ®Google Scholar
• M. Parrinello and A. Rahman, J. Appl. Phys. 52 (12), 7182–7190 (1981). doi:https://doi.org/10.1063/1.328693.
   Web of Science ®Google Scholar
• U. Essmann, L. Perera, M.L. Berkowitz, T. Darden, H. Lee and L.G. Pedersen, J. Chem. Phys. 103, 8577–8593 (1995). doi:https://doi.org/10.1063/1.470117.
   Web of Science ®Google Scholar
• B. Hess, J. Chem. Theory Comput. 4 (1), 116–122 (2008). doi:https://doi.org/10.1021/ct700200b.
   PubMed Web of Science ®Google Scholar
• G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comput. Phys. Commun. 185, 604–613 (2014). doi:https://doi.org/10.1016/j.cpc.2013.09.018.
   Web of Science ®Google Scholar
• A.J. Patel, P. Varilly, D. Chandler and S. Garde, J. Stat. Phys. 145, 265–275 (2011). doi:https://doi.org/10.1007/s10955-011-0269-9.
   PubMed Web of Science ®Google Scholar
• E. Xi, R.C. Remsing and A.J. Patel, J. Chem. Theory Comput. 12, 706–13 (2016). doi:https://doi.org/10.1021/acs.jctc.5b01037.
   PubMed Web of Science ®Google Scholar
• I.C. Yeh and M.L. Berkowitz, J. Chem. Phys. 111, 3155–3162 (1999). doi:https://doi.org/10.1063/1.479595.
   Web of Science ®Google Scholar
• H.J.C. Berendsen, J.R. Grigera and T.P. Straatsma, J. Phys. Chem. 91, 6269–6271 (1987). doi:https://doi.org/10.1021/j100308a038.
   Web of Science ®Google Scholar
• T. Fox and P.A. Kollman, J. Phys. Chem. B 102 (41), 8070–8079 (1998). doi:https://doi.org/10.1021/jp9717655.
   Web of Science ®Google Scholar
• R.C. Remsing, M.D. Baer, G.K. Schenter, C.J. Mundy and J.D. Weeks, J. Phys. Chem. Lett. 5, 2767–2774 (2014). doi:https://doi.org/10.1021/jz501067w.
   PubMed Web of Science ®Google Scholar
• G. Kaminski, E.M. Duffy, T. Matsui and W.L. Jorgensen, J. Phys. Chem. 98, 13077–13082 (1994). doi:https://doi.org/10.1021/j100100a043.
   Web of Science ®Google Scholar
• B. Chen and J.I. Siepmann, J. Phys. Chem. B 103, 5370–5379 (1999). doi:https://doi.org/10.1021/jp990822m.
   Web of Science ®Google Scholar
• R.L. Amey and R.H. Cole, J. Chem. Phys. 40, 146–148 (1964). doi:https://doi.org/10.1063/1.1724850.
   Web of Science ®Google Scholar
• L.A. Weber, J. Chem. Phys. 65, 446–449 (1976). doi:https://doi.org/10.1063/1.432787.
   Web of Science ®Google Scholar
• W.P. Pan, M.H. Mady and R.C. Miller, AIChE J. 21, 283–289 (1975). doi:https://doi.org/10.1002/(ISSN)1547-5905.
   Web of Science ®Google Scholar
• E.W. Lemmon, M.O. McLinden and D.G. Friend, in NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by P. Linstrom and W. Mallard (National Institute of Standards and Technology, Gaithersburg, MD, 1 November 1 2020). 〈https://doi.org/https://doi.org/10.18434/T4D303〉.
   Google Scholar
• G. Oster, J. Am. Chem. Soc. 68, 2036–2041 (1946). doi:https://doi.org/10.1021/ja01214a050.
   PubMed Web of Science ®Google Scholar
• A. Zangwill, Modern Electrodynamics (Cambridge University Press, Cambridge, 2013).
   Google Scholar
• P. Oosting and N. Trappeniers, Physica 51, 418–431 (1971). doi:https://doi.org/10.1016/0031-8914(71)90050-4.
   Google Scholar
• J.V. Gaven, W.H. Stockmayer and J.S. Waugh, J. Chem. Phys. 37, 1188–1191 (1962). doi:https://doi.org/10.1063/1.1733263.
   Web of Science ®Google Scholar
• R. Gordon, J. Chem. Phys. 42, 3658–3665 (1965). doi:https://doi.org/10.1063/1.1695777.
   Web of Science ®Google Scholar
• R.E.D. McClung, J. Chem. Phys. 55, 3459–3467 (1971). doi:https://doi.org/10.1063/1.1676599.
   Web of Science ®Google Scholar
• R.E. Wilde and T.-C. Chang, J. Chem. Phys. 74, 6680–6685 (1981). doi:https://doi.org/10.1063/1.441122.
   Web of Science ®Google Scholar
• R. Zhao, R.C. Remsing and J.D. Weeks, J. Stat. Phys. 180, 721–738 (2020). doi:https://doi.org/10.1007/s10955-020-02509-z.
   Web of Science ®Google Scholar
• K. Lum, D. Chandler and J.D. Weeks, J. Phys. Chem. B 103, 4570–4577 (1999). doi:https://doi.org/10.1021/jp984327m.
   Web of Science ®Google Scholar
• G. Hummer, S. Garde, A.E. García, A. Pohorille and L.R. Pratt, Proc. Natl. Acad. Sci. USA 93, 8951–8955 (1996). doi:https://doi.org/10.1073/pnas.93.17.8951.
   PubMed Web of Science ®Google Scholar
• L.R. Pratt, Annu. Rev. Phys. Chem. 53, 409–436 (2002). doi:https://doi.org/10.1146/annurev.physchem.53.090401.093500.
   PubMed Web of Science ®Google Scholar
• D. Chandler, Annu. Rev. Phys. Chem. 29, 441–471 (1978). doi:https://doi.org/10.1146/annurev.pc.29.100178.002301.
   Web of Science ®Google Scholar
• D. Chandler, R. Silbey and B.M. Ladanyi, Mol. Phys. 46, 1335–1345 (1982). doi:https://doi.org/10.1080/00268978200101971.
   Web of Science ®Google Scholar
• D. Chandler, in The Liquid State and Its Electrical Properties (Springer, New York, NY, 1988), pp. 1–14.
   Google Scholar
• Y.-G. Chen and J.D. Weeks, J. Chem. Phys. 118, 7944–7953 (2003). doi:https://doi.org/10.1063/1.1563592.
   Web of Science ®Google Scholar
• B. Widom, J. Chem. Phys. 39 (11), 2808–2812 (1963). doi:https://doi.org/10.1063/1.1734110.
   Web of Science ®Google Scholar
• L.R. Pratt, R.A. LaViolette, M.A. Gomez and M.E. Gentile, J. Phys. Chem. B 105, 11662–11668 (2001). doi:https://doi.org/10.1021/jp011525w.
   Web of Science ®Google Scholar
• L.R. Pratt and H.S. Ashbaugh, Phys. Rev. E 68, 021505 (2003). doi:https://doi.org/10.1103/PhysRevE.68.021505.
   Web of Science ®Google Scholar
• J.D. Weeks, D. Chandler and H.C. Andersen, J. Chem. Phys. 54, 5237–5247 (1971). doi:https://doi.org/10.1063/1.1674820.
   Web of Science ®Google Scholar
• B. Widom, Science 157, 375–382 (1967). doi:https://doi.org/10.1126/science.157.3787.375.
   PubMed Web of Science ®Google Scholar
• D. Chandler, J.D. Weeks and H.C. Andersen, Science 220, 787–794 (1983). doi:https://doi.org/10.1126/science.220.4599.787.
   PubMed Web of Science ®Google Scholar
• H.C. Andersen, J.D. Weeks and D. Chandler, Phys. Rev. A 4, 1597–1607 (1971). doi:https://doi.org/10.1103/PhysRevA.4.1597.
   Web of Science ®Google Scholar
• R.C. Remsing, S. Liu and J.D. Weeks, Proc. Natl. Acad. Sci. USA 113, 2819–2826 (2016). doi:https://doi.org/10.1073/pnas.1521570113.
   PubMed Web of Science ®Google Scholar
• D. Ben-Amotz and I.P. Omelyan, J. Chem. Phys. 113, 4349–4358 (2000). doi:https://doi.org/10.1063/1.1288024.
   Web of Science ®Google Scholar
• L.R. Pratt and D. Chandler, J. Chem. Phys. 73, 3430–3433 (1980). doi:https://doi.org/10.1063/1.440540.
   Web of Science ®Google Scholar
• R.C. Remsing and J.D. Weeks, J. Phys. Chem. B 120, 6238–49 (2016). doi:https://doi.org/10.1021/acs.jpcb.6b02238.
   PubMed Web of Science ®Google Scholar
• R.C. Remsing and J.D. Weeks, J. Stat. Phys. 175, 743–763 (2019). doi:https://doi.org/10.1007/s10955-019-02274-8.
   Web of Science ®Google Scholar
• T.T. Duignan, M.D. Baer, G.K. Schenter and C.J. Mundy, J. Chem. Phys. 147, 161716 (2017). doi:https://doi.org/10.1063/1.4994912.
   PubMed Web of Science ®Google Scholar
• T.T. Duignan, M.D. Baer, G.K. Schenter and C.J. Mundy, Chem. Sci. 8, 6131–6140 (2017). doi:https://doi.org/10.1039/C7SC02138K.
   PubMed Web of Science ®Google Scholar
• T.L. Beck, Chem. Phys. Lett. 561–562, 1–13 (2013). doi:https://doi.org/10.1016/j.cplett.2013.01.008.
   Web of Science ®Google Scholar
• C.C. Doyle, Y. Shi and T.L. Beck, J. Phys. Chem. B 123, 3348–3358 (2019). doi:https://doi.org/10.1021/acs.jpcb.9b01289.
   PubMed Web of Science ®Google Scholar
• H.S. Ashbaugh, J. Phys. Chem. B 104, 7235–7238 (2000). doi:https://doi.org/10.1021/jp0015067.
   Web of Science ®Google Scholar
• L. Horváth, T. Beu, M. Manghi and J. Palmeri, J. Chem. Phys. 138, 154702 (2013). doi:https://doi.org/10.1063/1.4799938.
   PubMed Web of Science ®Google Scholar
• E. Harder and B. Roux, J. Chem. Phys. 129, 234706 (2008). doi:https://doi.org/10.1063/1.3027513.
   PubMed Web of Science ®Google Scholar
• M.A. Wilson, A. Pohorille and L.R. Pratt, J. Chem. Phys. 90, 5211–5213 (1989). doi:https://doi.org/10.1063/1.456536.
   PubMed Web of Science ®Google Scholar
• S.M. Kathmann, I.-F.W. Kuo, C.J. Mundy and G.K. Schenter, J. Phys. Chem. B 115, 4369–4377 (2011). doi:https://doi.org/10.1021/jp1116036.
   PubMed Web of Science ®Google Scholar
• M. Born, Z. Phys. 1, 45–48 (1920). doi:https://doi.org/10.1007/BF01881023.
   Google Scholar
• A. Mukhopadhyay, A.T. Fenley, I.S. Tolokh and A.V. Onufriev, J. Phys. Chem. B 116, 9776–9783 (2012). doi:https://doi.org/10.1021/jp305226j.
   PubMed Web of Science ®Google Scholar
• Y. Shi and T.L. Beck, J. Chem. Phys. 139, 044504 (2013). doi:https://doi.org/10.1063/1.4814070.
   PubMed Web of Science ®Google Scholar
• T.T. Duignan and X.S. Zhao, Phys. Chem. Chem. Phys. 22, 25126–25135 (2020). doi:https://doi.org/10.1039/D0CP04148C.
   PubMed Web of Science ®Google Scholar
• R.P. Bell, Trans. Faraday Soc. 27, 797–802 (1931). doi:https://doi.org/10.1039/tf9312700797.
   Google Scholar
• J.S. Bader and D. Chandler, J. Phys. Chem. 96, 6423–6427 (1992). doi:https://doi.org/10.1021/j100194a059.
   Web of Science ®Google Scholar
• F. Hirata, P.J. Rossky and B.M. Pettitt, J. Chem. Phys. 78, 4133–4144 (1983). doi:https://doi.org/10.1063/1.445090.
   Web of Science ®Google Scholar
• A. Gao, R.C. Remsing and J.D. Weeks, Proc. Natl. Acad. Sci. USA 117, 1293–1302 (2020). doi:https://doi.org/10.1073/pnas.1918981117.
   PubMed Web of Science ®Google Scholar