Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

References

• W.F. Giauque and M.F. Ashley, Phys. Rev. 43 (1), 81 (1933). doi:https://doi.org/10.1103/PhysRev.43.81.2
   Google Scholar
• W. Giauque and J. Stout, J. Am. Chem. Soc. 58 (7), 1144–1150 (1936). doi:https://doi.org/10.1021/ja01298a023
   Google Scholar
• W.H. Barnes, Proc. R. Soc. London. Ser. A, Containing Papers of a Math. Phys. Charac. 125 (799), 670–693 (1929). doi:https://doi.org/10.1098/rspa.1929.0195
   Google Scholar
• J.D. Bernal and R.H. Fowler, J. Chem. Phys. 1 (8), 515–548 (1933). doi:https://doi.org/10.1063/1.1749327
   Google Scholar
• L. Pauling, J. Am. Chem. Soc. 57 (12), 2680–2684 (1935). doi:https://doi.org/10.1021/ja01315a102
   Google Scholar
• J.F. Nagle, J. Math. Phys. 7 (8), 1484–1491 (1966). doi:https://doi.org/10.1063/1.1705058
   Web of Science ®Google Scholar
• E. DiMarzio and F. Stillinger Jr, J. Chem. Phys. 40 (6), 1577–1581 (1964). doi:https://doi.org/10.1063/1.1725363
   Web of Science ®Google Scholar
• N. Bjerrum, Science 115 (2989), 385–390 (1952). doi:https://doi.org/10.1126/science.115.2989.385
   PubMed Web of Science ®Google Scholar
• L. Onsager and M. Dupuis, Rend. Sc. Int. Fis. “Enrico Fermi” 10, 294–315 (1960). doi:https://doi.org/10.1142/9789812795786_0016
   Google Scholar
• L. Onsager and E. Weller, Ferroelectricity of ice, Ferroelectricity, (Elsevier, Amsterdam, 1967). p. 16–19.
   Google Scholar
• Y. Tajima, T. Matsuo, and H. Suga, Nature 299 (5886), 810–812 (1982). doi:https://doi.org/10.1038/299810a0
   Web of Science ®Google Scholar
• A. Leadbetter, R. Ward, J. Clark, P. Tucker, T. Matsuo, and H. Suga, J. Chem. Phys. 82 (1), 424–428 (1985). doi:https://doi.org/10.1063/1.448763
   Web of Science ®Google Scholar
• R. Howe and R. Whitworth, J. Chem. Phys. 90 (8), 4450–4453 (1989). doi:https://doi.org/10.1063/1.456630
   Web of Science ®Google Scholar
• C.M. Line and R. Whitworth, J. Chem. Phys. 104 (24), 10008–10013 (1996). doi:https://doi.org/10.1063/1.471745
   Web of Science ®Google Scholar
• S. Jackson, V. Nield, R. Whitworth, M. Oguro, and C. Wilson, J. Phys. Chem. B 101 (32), 6142–6145 (1997). doi:https://doi.org/10.1021/jp9632551
   Web of Science ®Google Scholar
• S. Jackson and R.W. Whitworth, J. Chem. Phys. 103 (17), 7647–7648 (1995). doi:https://doi.org/10.1063/1.470285
   Web of Science ®Google Scholar
• B.A. Berg, C. Muguruma, and Y. Okamoto, Phys. Rev. B 75 (9), 092202 (2007). doi:https://doi.org/10.1103/PhysRevB.75.092202
   Web of Science ®Google Scholar
• C.P. Herrero and R. Ramírez, Chem. Phys. Lett. 568, 70–74 (2013). doi:https://doi.org/10.1016/j.cplett.2013.03.010
   Web of Science ®Google Scholar
• A. Rahman and F.H. Stillinger, J. Chem. Phys. 57 (9), 4009–4017 (1972). doi:https://doi.org/10.1063/1.1678874
   Web of Science ®Google Scholar
• G. Barkema and M. Newman, Phys. Rev. E 57 (1), 1155 (1998). doi:https://doi.org/10.1103/PhysRevE.57.1155
   Web of Science ®Google Scholar
• S.W. Rick and A. Haymet, J. Chem. Phys. 118 (20), 9291–9296 (2003). doi:https://doi.org/10.1063/1.1568337
   Web of Science ®Google Scholar
• S.W. Rick, J. Chem. Phys. 122 (9), 094504 (2005). doi:https://doi.org/10.1063/1.1853351
   PubMed Web of Science ®Google Scholar
• M. Schönherr, B. Slater, J. Hutter, and J. VandeVondele, J. Phys. Chem. B 118 (2), 590–596 (2014). doi:https://doi.org/10.1021/jp4103355
   PubMed Web of Science ®Google Scholar
• J. Lasave, S. Koval, A. Laio, and E. Tosatti, Proc. Natl. Acad. Sci. U. S. A. 118 (1), (2020). doi:https://doi.org/10.1073/pnas.2018837118
   PubMed Web of Science ®Google Scholar
• V. Buch, P. Sandler, and J. Sadlej, J. Phys. Chem. B 102 (44), 8641–8653 (1998). doi:https://doi.org/10.1021/jp980866f
   Web of Science ®Google Scholar
• T.K. Hirsch and L. Ojamäe, J. Phys. Chem. B 108 (40), 15856–15864 (2004). doi:https://doi.org/10.1021/jp048434u
   Web of Science ®Google Scholar
• S.J. Singer, J.L. Kuo, T.K. Hirsch, C. Knight, L. Ojamäe, and M.L. Klein, Phys. Rev. Lett. 94 (13), 135701 (2005). doi:https://doi.org/10.1103/PhysRevLett.94.135701
   PubMed Web of Science ®Google Scholar
• G.A. Tribello and B. Slater, Chem. Phys. Lett. 425 (4–6), 246–250 (2006). doi:https://doi.org/10.1016/j.cplett.2006.04.111
   Web of Science ®Google Scholar
• Z. Raza, D. Alfe, C.G. Salzmann, J. Klimeš, A. Michaelides, and B. Slater, Phys. Chem. Chem. Phys. 13 (44), 19788–19795 (2011). doi:https://doi.org/10.1039/c1cp22506e
   PubMed Web of Science ®Google Scholar
• B. Pamuk, P.B. Allen, and M.V. Fernández-Serra, Phys. Rev. B 92 (13), 134105 (2015). doi:https://doi.org/10.1103/PhysRevB.92.134105
   Web of Science ®Google Scholar
• E.R. Davidson and K. Morokuma, J. Chem. Phys. 81 (8), 3741–3742 (1984). doi:https://doi.org/10.1063/1.448101
   Web of Science ®Google Scholar
• T. Matsuo, Y. Tajima, and H. Suga, J. Phys. Chem. Solids 47 (2), 165–173 (1986). doi:https://doi.org/10.1016/0022-3697(86)90126-5
   Web of Science ®Google Scholar
• T.E. Gartner, L. Zhang, P.M. Piaggi, R. Car, A.Z. Panagiotopoulos, and P.G. Debenedetti, Proc. Natl. Acad. Sci. U. S. A. 117, 26040–26046 (2020). doi:https://doi.org/10.1073/pnas.2015440117
   PubMed Web of Science ®Google Scholar
• L. Zhang, J. Han, H. Wang, R. Car, and E. Weinan, Phys. Rev. Lett. 120 (14), 143001 (2018). doi:https://doi.org/10.1103/PhysRevLett.120.143001
   PubMed Web of Science ®Google Scholar
• L. Zhang, J. Han, H. Wang, W. Saidi, R. Car, and W. E, Adv. Neural Inform. Process. Syst. 31, 4436–4446 (2018). https://papers.nips.cc/paper/2018/hash/e2ad76f2326fbc6b56a45a56c59fafdb-Abstract.html
   Google Scholar
• M. Chen, H.Y. Ko, R.C. Remsing, M.F.C. Andrade, B. Santra, Z. Sun, A. Selloni, R. Car, M.L. Klein, J.P. Perdew, and X. Wu, Proc. Natl. Acad. Sci. U. S. A. 114 (41), 10846–10851 (2017). doi:https://doi.org/10.1073/pnas.1712499114
   PubMed Web of Science ®Google Scholar
• M. Chen, L. Zheng, B. Santra, H.Y. Ko, R.A. DiStasio Jr, M.L. Klein, R. Car, and X. Wu, Nat. Chem.10 (4), 413–419 (2018). doi:https://doi.org/10.1038/s41557-018-0010-2 SCAN and PBE0-TS give similar results for proton transfer (Xifan Wu, private communication).
   PubMed Web of Science ®Google Scholar
• M.F.C. Andrade, H.Y. Ko, L. Zhang, R. Car, and A. Selloni, Chemical Science 11 (9), 2335–2341 (2020). doi:https://doi.org/10.1039/C9SC05116C
   PubMed Web of Science ®Google Scholar
• S. Plimpton, J. Comput. Phys. 117 (1), 1–19 (1995). doi:https://doi.org/10.1006/jcph.1995.1039
   Web of Science ®Google Scholar
• H. Wang, L. Zhang, J. Han, and W. E, Comput. Phys. Commun. 228, 178–184 (2018). doi:https://doi.org/10.1016/j.cpc.2018.03.016
   Web of Science ®Google Scholar
• O. Valsson and M. Parrinello, Phys. Rev. Lett. 113 (9), 090601 (2014). doi:https://doi.org/10.1103/PhysRevLett.113.090601
   PubMed Web of Science ®Google Scholar
• G.M. Torrie and J.P. Valleau, J. Comput. Phys. 23 (2), 187–199 (1977). doi:https://doi.org/10.1016/0021-9991(77)90121-8
   Web of Science ®Google Scholar
• A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U. S. A. 99 (20), 12562–12566 (2002). doi:https://doi.org/10.1073/pnas.202427399
   PubMed Web of Science ®Google Scholar
• A. Barducci, G. Bussi, and M. Parrinello, Phys. Rev. Lett. 100 (2), 020603 (2008). doi:https://doi.org/10.1103/PhysRevLett.100.020603
   PubMed Web of Science ®Google Scholar
• M. Bonomi and M. Parrinello, Phys. Rev. Lett. 104 (19), 190601 (2010). doi:https://doi.org/10.1103/PhysRevLett.104.190601
   PubMed Web of Science ®Google Scholar
• O. Valsson and M. Parrinello, J. Chem. Theory Comput. 11 (5), 1996–2002 (2015). doi:https://doi.org/10.1021/acs.jctc.5b00076
   PubMed Web of Science ®Google Scholar
• G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni, and G. Bussi, Comput. Phys. Commun. 185 (2), 604–613 (2014). doi:https://doi.org/10.1016/j.cpc.2013.09.018
   Web of Science ®Google Scholar
• M. Bonomi, G. Bussi, C. Camilloni, G.A. Tribello, P. Banáš, A. Barducci, M. Bernetti, P.G. Bolhuis, S. Bottaro, D. Branduardi, and R. Capelli, Nat. Methods 16 (8), 670–673 (2019). doi:https://doi.org/10.1038/s41592-019-0506-8
   PubMed Web of Science ®Google Scholar
• VES Code: a library that implements enhanced sampling methods based on Variationally Enhanced Sampling written by O. Valsson. For the current version. see <http://www.ves-code.org>
   Google Scholar
• O. Valsson, P. Tiwary, and M. Parrinello, Annu. Rev. Phys. Chem. 67 (1), 000 (2016). doi:https://doi.org/10.1146/annurev-physchem-040215-112229
   Web of Science ®Google Scholar
• P.M. Piaggi and R. Car, J. Chem. Phys. 152 (20), 204116 (2020). doi:https://doi.org/10.1063/5.0011140
   PubMed Web of Science ®Google Scholar
• M. Invernizzi, P.M. Piaggi, and M. Parrinello, Phys. Rev. X 10, 041034 (2020). doi:https://doi.org/10.1103/PhysRevX.10.041034
   Web of Science ®Google Scholar
• D. Marx, M.E. Tuckerman, J. Hutter, and M. Parrinello, Nature 397 (6720), 601–604 (1999). doi:https://doi.org/10.1038/17579
   Web of Science ®Google Scholar
• E. Grifoni, G. Piccini, and M. Parrinello, Proc. Natl. Acad. Sci. U. S. A. 116 (10), 4054–4057 (2019). doi:https://doi.org/10.1073/pnas.1819771116
   PubMed Web of Science ®Google Scholar
• A.P. Bartók, R. Kondor, and G. Csányi, Phys. Rev. B 87 (18), 184115 (2013). doi:https://doi.org/10.1103/PhysRevB.87.184115
   Web of Science ®Google Scholar
• P.M. Piaggi and M. Parrinello, J. Chem. Phys. 150 (24), 244119 (2019). doi:https://doi.org/10.1063/1.5102104
   PubMed Web of Science ®Google Scholar
• H. Niu, L. Bonati, P.M. Piaggi, and M. Parrinello, Nat. Commun. 11 (1), 1–9 (2020). doi:https://doi.org/10.1038/s41467-019-13993-7
   PubMed Web of Science ®Google Scholar
• L.D. Landau and E. Lifshitz, Statistical Physics Part I (Pergamon, Oxford, 1980).
   Google Scholar
• R. Resta, Ferroelectrics 136 (1), 51–55 (1992). doi:https://doi.org/10.1080/00150199208016065
   Web of Science ®Google Scholar
• R. King-Smith and D. Vanderbilt, Phys. Rev. B 47 (3), 1651 (1993). doi:https://doi.org/10.1103/PhysRevB.47.1651
   PubMed Web of Science ®Google Scholar
• R. Resta, Rev. Mod. Phys. 66 (3), 899 (1994). doi:https://doi.org/10.1103/RevModPhys.66.899
   Web of Science ®Google Scholar
• N. Marzari and D. Vanderbilt, Phys. Rev. B 56 (20), 12847 (1997). doi:https://doi.org/10.1103/PhysRevB.56.12847
   Web of Science ®Google Scholar
• L. Zhang, M. Chen, X. Wu, H. Wang, E. Weinan, and R. Car, Phys. Rev. B 102 (4), 041121 (2020). doi:https://doi.org/10.1103/PhysRevB.102.041121
   Web of Science ®Google Scholar
• G.M. Sommers, M.F.C. Andrade, L. Zhang, H. Wang, and R. Car, Phys. Chem. Chem. Phys. 22 (19), 10592–10602 (2020). doi:https://doi.org/10.1039/D0CP01893G
   PubMed Web of Science ®Google Scholar
• B. Halle and G. Karlström, J. Chem. Soc., Faraday Trans. 2: Mol. Chem. Phys. 79 (7), 1047–1073 (1983). doi:https://doi.org/10.1039/F29837901047
   Web of Science ®Google Scholar
• J. Sluyters and M. Sluyters-Rehbach, J. Phys. Chem. B 114 (47), 15582–15589 (2010). doi:https://doi.org/10.1021/jp104455r
   PubMed Web of Science ®Google Scholar
• S.H. Lee and J.C. Rasaiah, J. Chem. Phys. 135 (12), 124505 (2011). doi:https://doi.org/10.1063/1.3632990
   PubMed Web of Science ®Google Scholar
• V.F. Petrenko and R.W. Whitworth, Physics of Ice (OUP, Oxford, 1999).
   Google Scholar
• Y. Sugita and Y. Okamoto, Chem. Phys. Lett. 314 (1-2), 141–151 (1999). doi:https://doi.org/10.1016/S0009-2614(99)01123-9
   Web of Science ®Google Scholar
• Y. Tajima, T. Matsuo, and H. Suga, J. Phys. Chem. Solids 45 (11-12), 1135–1144 (1984). doi:https://doi.org/10.1016/0022-3697(84)90008-8
   Web of Science ®Google Scholar
• J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77 (18), 3865 (1996). doi:https://doi.org/10.1103/PhysRevLett.77.3865
   PubMed Web of Science ®Google Scholar
• P.M. Gill, B.G. Johnson, J.A. Pople, and M.J. Frisch, Chem. Phys. Lett. 197 (4–5), 499–505 (1992). doi:https://doi.org/10.1016/0009-2614(92)85807-M
   Web of Science ®Google Scholar
• F. Ishii, K. Terada, and S Miura, Mol. Simuli. 38 (5), 369–372 (2012). doi:https://doi.org/10.1080/08927022.2010.536547
   Web of Science ®Google Scholar
• P.M. Piaggi, A.Z. Panagiotopoulos, P.G. Debenedetti, and R. Car, J. Chem. Theory Comput. (2021). doi: https://doi.org/10.1021/acs.jctc.1c00041
   PubMed Web of Science ®Google Scholar
• P. Parkkinen, S. Riikonen, and L. Halonen, J. Phys. Chem. C 118 (45), 26264–26275 (2014). doi:https://doi.org/10.1021/jp510009m
   Web of Science ®Google Scholar