Citation: Du Han, Liang Hongtao, Yang Yang. Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium[J]. Acta Chimica Sinica, ;2018, 76(6): 483-490. doi: 10.6023/A18040128 shu

Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium

Institude of Condensed Matter Physics, School of Physics and Material Science, East China Normal University, Shanghai 200241

Corresponding author: Yang Yang, yyang@phy.ecnu.edu.cn
Received Date: 3 April 2018
Available Online: 17 June 2018
Fund Project: Project supported by the National Natural Science Foundation of China (No. 11504110)the National Natural Science Foundation of China 11504110

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Confined water became a recent hot topic in water science due to its extremely abundant structural phase behavior. However, there exist few studies focused on the coexistence of two or more confined water phases and their related properties. We present a methodology for studying the coexistences of two confined phases of water, based on a series equilibrium molecular-dynamics (MD) simulations using isobaric-isoenthalpic ensembles to iteratively predict the melting temperatures of the low dimensional confined crystal phase of water. The methodology is applied to the coexistence of the monolayer ice and water (described with a simple water model, i.e. SPC/E model) confined in the 0.65 nm size pore, yielding a direct determination of the melting point and extensive atomic-scale characterization for the mono-molecular layer containing the confined ice-water coexistence line. A finite value of lateral pressure (5000 bar) is adopted in the simulation, to mimic the high-pressure environment of the water molecules confined in the bi-graphene pocket in a recent experiment by Algara-Siller et al.[Nature, 519, 443 (2015)]. The rough structural type and the capillary fluctuation of the line, the microscopic mechanism of the solid-liquid structural transition along the line, as well as the transport of the point defect in the solid side of the coexistence line are identified directly from the MD trajectories. Various profiles of different thermodynamic properties across the coexistence line illustrate the unique features for the in-plane coexistence of the monolayer confined ice-water system, e.g., the unexpected large width of the crystal-melt transition region, and the compression state along the solid-liquid phase coexistence line. The methodology presented in the current study can be easily applied to the coexistence of multilayer confined ice and water phases, as well as the many other types of water models beyond the SPC/E used in current work. The achievement of the low dimensional confined ice-water phase coexistence could potentially facilitate the fundamental advancements in thermodynamics and kinetic theories of the low dimensional water science.
- confined water,
- interface water,
- molecular dynamics,
- solid-liquid interface
1. [1]
  Koga, K.; Zeng, X. C.; Tanaka, H. Phys. Rev. Lett. 1997, 79, 5262. doi: 10.1103/PhysRevLett.79.5262
2. [2]
  Bai, J.; Zeng, X. C. Proc. Nat. Acad. Sci. 2012, 109, 21240. doi: 10.1073/pnas.1213342110
3. [3]
  Ferguson, A. L.; Giovambattista, N.; Rossky, P. J.; Panagiotopoulos, A. Z.; Debenedetti, P. G. J. Phys. Chem. 2012, 137, 144501. doi: 10.1063/1.4755750
4. [4]
  Kumar, P.; Buldyrev, S. V.; Starr, F. W.; Giovambat-tista, N.; Stanley, H. E. Phys. Rev. E 2005, 72, 051503. doi: 10.1103/PhysRevE.72.051503
5. [5]
  Qiu, H.; Guo, W. Phys. Rev. Lett. 2013, 110, 195701. doi: 10.1103/PhysRevLett.110.195701
6. [6]
  Bai, J. C.; Angell, A.; Zeng, X. C. Proc. Nat. Acad. Sci. 2010, 107, 5718. doi: 10.1073/pnas.0906437107
7. [7]
  Johnston, J. C.; Kastelowitz, N.; Molinero, V. J. Phys. Chem. 2010, 133, 283101.
8. [8]
  Algara-Siller, G.; Lehtinen, O.; Wang, F.; Nair, R.; Kaiser, U.; Wu, H.; Geim, A.; Grigorieva, I. Nature 2015, 519, 443. doi: 10.1038/nature14295
9. [9]
  Li, H. L.; Jia, Y. X.; Hu, Y. D. Acta Phys.-Chim. Sin. 2012, 28, 573. doi: 10.3866/PKU.WHXB201112191
10. [10]
  Joshi, R. K.; Carbone, P.; Wang, F. C.; Kravets, V. G.; Su, Y.; Grigorieva, I. V.; Wu, H. A.; Geim, A. K.; Nair, R. R. Science 2014, 343, 752. doi: 10.1126/science.1245711
11. [11]
  Zhao, M. Y.; Yang, X. P.; Yang, X. N. Acta Phys.-Chim. Sin. 2015, 31, 1489. doi: 10.3866/PKU.WHXB201506011
12. [12]
  Sun, Y. R.; Yu, F.; Ma, J. Acta Phys.-Chim. Sin. 2017, 33, 2173. doi: 10.3866/PKU.WHXB201705312
13. [13]
  Bai, J.; Angell, C. A.; Zeng, X. C. Proc. Nat. Acad. Sci. 2010, 107, 5718. doi: 10.1073/pnas.0906437107
14. [14]
  Johnston, J. C.; Kastelowitz, N.; Molinero, V. J. Phys. Chem. 2010, 133, 283101.
15. [15]
  Chen, J.; Schusteritsch, G.; Pickard, C. J.; Salzmann, C. G.; Michaelides, A. Phys. Rev. Lett. 2016, 116, 025501. doi: 10.1103/PhysRevLett.116.025501
16. [16]
  Koga, K.; Tanaka, H. J. Phys. Chem. 2005, 122, 104711.
17. [17]
  Zangi, R.; Mark, A. E. Phys. Rev. Lett. 2003, 91, 025502. doi: 10.1103/PhysRevLett.91.025502
18. [18]
  Zhao, W. H.; Wang, L.; Bai, J.; Yuan, L. F.; Yang, J.; Zeng, X. C. Acc. Chem. Res. 2014, 47, 2505. doi: 10.1021/ar5001549
19. [19]
  Frolov, T.; Mishin, Y. J. Phys. Chem. 2015, 143, 044706.
20. [20]
  Berendsen, H. J. C.; Grigerat, J. R.; Straatsma, T. P. Chem. Soc. 1987, 91, 24.
21. [21]
  Giovambattista, N.; Rossky, P. J.; Debenedetti, P. G. Phys. Rev. Lett. 2009, 102, 050603. doi: 10.1103/PhysRevLett.102.050603
22. [22]
  Xia, X. Berkowitz, M. L. Phys. Rev. Lett. 1995, 74, 3193. doi: 10.1103/PhysRevLett.74.3193
23. [23]
  Kimmel, G. A.; Matthiesen, J.; Baer, M.; Mundy, C. J.; Petrik, N. G.; Smith, R. S.; Dohnalek, Z.; Kay, B. D. J. Am. Chem. Soc. 2009, 131, 12838. doi: 10.1021/ja904708f
24. [24]
  Yang, J.; Meng, S.; Xu, L.; Wang, E. Phys. Rev. Lett. 2004, 92, 146102. doi: 10.1103/PhysRevLett.92.146102
25. [25]
  Magda, J. J.; Tirell, M.; Davis, H. T. J. Chem. Phys. 1986, 84, 2901.
26. [26]
  Werder, T.; Walther, J. H.; Jaffe, R. L.; Halicioglu, T.; Koumoutsakos, P. J. Phys. Chem. B 2003, 107, 1345. doi: 10.1021/jp0268112
27. [27]
  Hockney, R. W. ; Eastwood, J. W. Computer Simulation Using Particles, CRC Press, U. S., 1988, 55.
28. [28]
  Yeh, I. C.; Berkowitz, M. L. J. Chem. Phys. 1999, 111, 3155. doi: 10.1063/1.479595
29. [29]
  Plimpton, S. J. Comput. Phys. 1995, 117, 1. doi: 10.1006/jcph.1995.1039
30. [30]
  Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. J. Comput. Phys. 1997, 23, 327.
31. [31]
  Frenkel, D. ; Smit, B. Understanding Molecular Simulation, 2nd ed., Academic Press, New York, 2002.
32. [32]
  Broughton, J. Q.; Gilmer, G. H. J. Chem. Phys. 1986, 84, 5749. doi: 10.1063/1.449883
33. [33]
  Broughton, J. Q.; Gilmer, G. H. J. Chem. Phys. 1986, 84, 5759. doi: 10.1063/1.449884
34. [34]
  Davidchack, R. L.; Laird, B. B. Phys. Rev. Lett. 2000, 85, 4751. doi: 10.1103/PhysRevLett.85.4751
35. [35]
  Hoyt, J. J.; Asta, M.; Haxhimali, T.; Karma, A.; Napolitano, R. E.; Trivedi, R.; Laird, B. B.; Morris, J. R. MRS Bull. 2004, 29, 935. doi: 10.1557/mrs2004.263
36. [36]
  Frolov, T.; Mishin, Y. Model. Simul. Mater. Sci. Eng. 2010, 18, 074003. doi: 10.1088/0965-0393/18/7/074003
37. [37]
  Becker, C. A.; Hoyt, J. J.; Buta, D.; Asta, M. Phys. Rev. E 2007, 75, 061610. doi: 10.1103/PhysRevE.75.061610
38. [38]
  Beckera, C. A.; Asta, M.; Hoyt, J. J.; Foiles, S. M. J. Chem. Phys. 2006, 124, 164708. doi: 10.1063/1.2185628
39. [39]
  Benet, J.; MacDowell, L. G.; Sanz, E. J. Chem. Phys. 2014, 141, 034701.
40. [40]
  Benet, J.; MacDowell, L. G.; Sanz, E. Phys. Chem. Chem. Phys. 2014, 16, 22159. doi: 10.1039/C4CP03398A
41. [41]
  Andersen, H. C. J. Chem. Phys. 1980, 72, 2384. doi: 10.1063/1.439486
42. [42]
  Puri, P.; Yang, V. J. Phys. Chem. C 2007, 111, 11776. doi: 10.1021/jp0724774
43. [43]
  Liang, H. T.; Laird, B. B.; Asta, M.; Yang, Y. Acta Mater. 2018, 143, 329. doi: 10.1016/j.actamat.2017.09.059
44. [44]
  Davidchack, R. L.; Laird, B. B. J. Chem. Phys. 1998, 108, 9452. doi: 10.1063/1.476396
45. [45]
  Buta, D.; Asta, M.; Hoyt, J. J. Phys. Rev. E 2008, 78, 031605. doi: 10.1103/PhysRevE.78.031605
46. [46]
  Morris, J. R. Phys. Rev. B 2002, 66, 144104. doi: 10.1103/PhysRevB.66.144104
47. [47]
  Yang, Y.; Olmsted, D.; Asta, M.; Laird, B. B. Acta Mater. 2012, 60, 4960. doi: 10.1016/j.actamat.2012.05.016
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