Citation: Yang Pengli, Wang Zhenxing, Liang Zun, Liang Hongtao, Yang Yang. A Molecular Dynamics Simulation Study of the Effect of External Electric Field on the Water Surface Potential[J]. Acta Chimica Sinica, ;2019, 77(10): 1045-1053. doi: 10.6023/A19060205 shu

A Molecular Dynamics Simulation Study of the Effect of External Electric Field on the Water Surface Potential

a.
School of Physics and Material Science, East China Normal University, Shanghai 200241
b.
Microvast(Huzhou) Co. Ltd., Huzhou, 313000

Corresponding author: Yang Yang, yyang@phy.ecnu.edu.cn
Received Date: 10 June 2019
Available Online: 28 October 2019
Fund Project: the Science and Technology Project of Shanghai Science and Technology Commission 18DZ1112700the National Natural Science Foundation of China 11874147the National Natural Science Foundation of China 11504110Project supported by the National Natural Science Foundation of China (Nos. 11504110, 11874147), the Science and Technology Project of Shanghai Science and Technology Commission (No. 18DZ1112700), the Fundamental Research Funds for the Central Universities, and the East China Normal University Multifunctional Platform for Innovation (001)

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The surface potential of the liquid-vapor interface of water plays a critical role in electrochemistry, interfacial reactivity, and solvation thermodynamics. However, direct experimental measurement of the surface potential of pure water is exceedingly challenging. Here we present a methodology to explore the effect of external electric field on the water surface potential. The methodology contains constant electrostatic potential molecular dynamics simulation[J. Chem. Phys., 126, 084704(2007)], in which, the electrode charges are allowed to fluctuate to keep the potential fixed, as well as a recently developed probe and average method[J. Phys.:Cond. Matter, 28, 464006(2016)] to accurately map out the electrostatic potential across the water surfaces. The methodology is applied to the coexistence of the vapor phase and the liquid phase of the room temperature pure water (described by a simple SPC/E water model) under different magnitudes of E-fields generated from the nearby electrodes, yielding a first-time calculation of the external E-field dependent water surface potential profiles, and the relationship between the water surface potential and the external E-field strength which has been rarely reported. We found an asymmetric effect of external E-field on the surface potential, i.e., the surface potential decreases with increasing the external E-field strength for the water surface close to the cathode, while the surface potential increases with increasing field strength for the surface close to the anode. The water surfaces are also characterized by calculating the number density and dipole polarization density profiles, which depict the presence of the external E-fields induced bulk polarization under high strength field. By comparing the dipole polarization density profiles and the potential profiles, we conclude that the asymmetric effect of external E-field on the surface potential is due to the asymmetric behavior in surface polarization under external E-field for the water surfaces near cathode or anode, and is also due to the polarization within bulk part of the liquid water. The methodology presented in the current study can be easily applied to more advanced water models such as polarizable water models which are beyond the SPC/E used in current work. The achievement of the fundamental data and the physics relationship between the surface potential of water and the applied external E-field could potentially facilitate the advancements in electrodynamics and thermodynamics of the liquid-vapor interfaces.
- water,
- molecular dynamics,
- constant potential method,
- liquid-vapor interface,
- probe and average potential calculation method
1. [1]
  Bateni, A.; Susnar, S. S.; Amirfazli, A.; Neumann, A. W. Langmuir 2004, 20, 7589. doi: 10.1021/la0494167
2. [2]
  Bateni, A.; Laughton, S. J.; Tavana, H.; Susnar, S. S.; Amirfazli, A.; Neumann, A. Colloid Interface Sci. 2005, 283, 215. doi: 10.1016/j.jcis.2004.08.134
3. [3]
  Eggers, J.; Villermaux, E. Rep. Prog. Phys. 2008, 71, 036601. doi: 10.1088/0034-4885/71/3/036601
4. [4]
  Yan, J. Y.; Patey, G. N. J. Phys. Chem. Lett. 2011, 2, 2555. doi: 10.1021/jz201113m
5. [5]
  Yan, J. Y.; Patey, G. N. J. Phys. Chem. A 2012, 116, 7057. doi: 10.1021/jp3039187
6. [6]
  Yan, J. Y.; Patey, G. N. J. Chem. Phys. 2013, 139, 144501. doi: 10.1063/1.4824139
7. [7]
  Yan, J.; Overduin, S. D.; Patey, G. N. J. Chem. Phys. 2014, 141, 074501. doi: 10.1063/1.4892586
8. [8]
  Zhang, Z. S.; Liu, X. Y. Chem. Soc. Rev. 2018, 47, 7116. doi: 10.1039/C8CS00626A
9. [9]
  Dash, J. G.; Rempel, A. W.; Wettlaufer, J. S. Rev. Mod. Phys. 2006, 78, 3.
10. [10]
  Qiu, H.; Guo, W. L. Phys. Rev. Lett. 2013, 110, 195701. doi: 10.1103/PhysRevLett.110.195701
11. [11]
  Mei, F.; Zhou, X. Y.; Kou, J. L.; Wu, F. M.; Wang, C. L.; Lu, H. J. J. Chem. Phys. 2015, 142, 134704. doi: 10.1063/1.4916521
12. [12]
  Zangi, R.; Mark, A. E. J. Chem. Phys. 2004, 120, 7123. doi: 10.1063/1.1687315
13. [13]
  Choi, E. M.; Yoon, Y. H.; Lee, S.; Kang, H. Phys. Rev. Lett. 2005, 95, 085701. doi: 10.1103/PhysRevLett.95.085701
14. [14]
  Ehre, D.; Lavert, E.; Lahav, M.; Lubomirsky, L. Science 2010, 327, 672. doi: 10.1126/science.1178085
15. [15]
  Carpenter, K.; Bahadur, V. Langmuir 2015, 31, 2243. doi: 10.1021/la504792n
16. [16]
  Nandi, P. K.; Burnham, C. J.; English, N. J. J. Chem. Phys. 2018, 148, 044503. doi: 10.1063/1.5004509
17. [17]
  Zaragoza, A.; Espinosa, J. R.; Ramos, R.; Cobos, J. A.; Aragones, J. L.; Vega, C.; Sanz, E.; Ramírez, J.; Valeriani, C. J. Phys.: Condens. Mat. 2018, 30, 174002. doi: 10.1088/1361-648X/aab464
18. [18]
  Fernández, M. S.; Peeters, F. M.; Neek-Amal, M. Phys. Rev. B 2016, 94, 045436. doi: 10.1103/PhysRevB.94.045436
19. [19]
  Vorob'ev, V. S.; Malyshenko, S. P. Phys. Rev. Lett. 2006, 96, 075701. doi: 10.1103/PhysRevLett.96.075701
20. [20]
  Maerzke, K. A.; Siepmann, J. I. J. Phys. Chem. B 2010, 114, 4261. doi: 10.1021/jp9101477
21. [21]
  Aragones, J. L.; MacDowell, L. G.; Siepmann, J. I.; Vega1, C. Phys. Rev. Lett. 2011, 107, 155702. doi: 10.1103/PhysRevLett.107.155702
22. [22]
  Skinnera, L. B.; Benmorea, C. J.; Shyama, B.; J. K. R. Webera, J. K. R; Pariseb, J. B. Proc. Nat. Acad. Sci. U. S. A. 2012, 109, 16463. doi: 10.1073/pnas.1210732109
23. [23]
  Saitta, A. M.; Saija, F.; Giaquinta, P. V. Phys. Rev. Lett. 2012, 108, 207801. doi: 10.1103/PhysRevLett.108.207801
24. [24]
  Futera, Z.; English, N. J. J. Chem. Phys. 2017, 147, 031102. doi: 10.1063/1.4994694
25. [25]
  Warshavsky, V. B.; Bykov, T. V.; Zeng, X. C. J. Chem. Phys. 2001, 114, 1. doi: 10.1063/1.1334599
26. [26]
  Han, G. Z.; Meng, J. J. Continuum Mech. Thermodyn. 2018, 30, 817. doi: 10.1007/s00161-018-0644-8
27. [27]
  Hayes, C. F. J. Phys. Chem. 1975, 79, 16.
28. [28]
  Pethica, B. A. Langmuir 1998, 14, 3115. doi: 10.1021/la971142i
29. [29]
  Sato, M.; Kudo, N.; Saito, N. IEEE Transactions on Industry Applications 1998, 34, 2.
30. [30]
  Vega, C.; Abascal, J. L. F. Phys. Chem. Chem. Phys. 2011, 13, 19663. doi: 10.1039/c1cp22168j
31. [31]
  Moore, S. G.; Stevens, M. J.; Grest, G. S. Phys. Rev. E 2015, 91, 022309.
32. [32]
  Shi, B.; Agnihotri, M. V.; Chen, S. H.; Black, R.; Singer, S. J. J. Chem. Phys. 2016, 144, 164702. doi: 10.1063/1.4945760
33. [33]
  Koski, J. P.; Moore, S. G.; Grest, G. S.; Stevens, M. J. Phys. Rev. E 2017, 96, 063106. doi: 10.1103/PhysRevE.96.063106
34. [34]
  Nikzad, M.; Azimian, A. R.; Rezaei, M.; Nikzad, S. J. Chem. Phys. 2017, 147, 204701. doi: 10.1063/1.4985875
35. [35]
  Jackson, J. D. Classical Electrodynamics, 3rd ed., Wiley, Hoboken, NJ, 1999.
36. [36]
  Griffiths, D. J. Introduction to Electrodynamics, 3rd ed.: Prentice-Hall, Upper Saddle River, NJ, 1999.
37. [37]
  Fumagalli, L.; Esfandiar, A.; Fabregas, R.; Hu, S.; Ares, P.; Janardanan1, A.; Yang, Q.; Radha, B.; Taniguchi, T.; Watanabe, K.; Gomila, G.; Novoselov, K. S.; Geim, A. K. Science 2018, 360, 1339. doi: 10.1126/science.aat4191
38. [38]
  Willard, A. P.; Reed, S. K.; Madden, P. A.; Chandler, D. Faraday Discuss. 2009, 141, 423. doi: 10.1039/B805544K
39. [39]
  Vatamanu, J.; Borodin, O.; Smith, G. D. J. Am. Chem. Soc. 2010, 132, 14825. doi: 10.1021/ja104273r
40. [40]
  Merlet, C.; Salanne, M.; Rotenberg, B.; Madden, P. A. J. Phys. Chem. C 2011, 115, 16613. doi: 10.1021/jp205461g
41. [41]
  Merlet, C.; Rotenberg, B.; Madden, P. A.; Taberna, P.-L.; Simon, P.; Gogotsi, Y.; Salanne, M. Nat. Mater. 2012, 11, 306. doi: 10.1038/nmat3260
42. [42]
  Limmer, D. T.; Merlet, C.; Salanne, M.; Chandler, D.; Madden, P. A.; van Roij, P.; Rotenberg, B. Phys. Rev. Lett. 2013, 111, 106102. doi: 10.1103/PhysRevLett.111.106102
43. [43]
  Limmer, D. T.; Willard, A. P.; Madden, P.; Chandler, D. Proc. Nat. Acad. Sci. U. S. A. 2013, 110, 4200. doi: 10.1073/pnas.1301596110
44. [44]
  Vatamanu, J.; Vatamanu, M.; Bedrov, D. ACS Nano 2015, 9, 5999. doi: 10.1021/acsnano.5b00945
45. [45]
  Vatamanu, J.; Bedrov, D. J. Phys. Chem. Lett. 2015, 6, 3594. doi: 10.1021/acs.jpclett.5b01199
46. [46]
  Limmer, D. T.; Willard, A. P.; Madden, P. A.; Chandler, D. J. Phys. Chem. C 2015, 119, 24016. doi: 10.1021/acs.jpcc.5b08137
47. [47]
  Parsons, R. Modern Aspects of Electrochemistry, Vol. 1, Ed.: Bokris, J. O.-M. London, Butterworths, 1954.
48. [48]
  Matsumoto, M.; Kataoka, Y. J. Chem. Phys. 1988, 88, 3233. doi: 10.1063/1.453919
49. [49]
  Brodskaya, E. N.; Zakharov, V. V. J. Chem. Phys. 1995, 2, 4595.
50. [50]
  Wilson, M. A.; Pohorille, A.; Pratt, L. R. J. Chem. Phys. 1988, 88, 3281. doi: 10.1063/1.453923
51. [51]
  Sokhan, V. P.; Tildesley, D. J. Mol. Phys. 1997, 92, 625. doi: 10.1080/002689797169916
52. [52]
  Kathmann, S. M.; Kuo, I. W.; Mundy, C. J. J. Am. Chem. Soc. 2008, 130, 16556. doi: 10.1021/ja802851w
53. [53]
  Harder, E.; Roux, B. J. Chem. Phys. 2008, 129, 234706. doi: 10.1063/1.3027513
54. [54]
  Randles, J. E. B. Phys. Chem. Liq. 1977, 7, 107. doi: 10.1080/00319107708084730
55. [55]
  Pratt, L. R. J. Phys. Chem. 1992, 96, 25. doi: 10.1021/j100180a010
56. [56]
  Barraclough, C. G.; McTigue, P. T.; Ng, Y. L. J. Electroanal. Chem. 1992, 329, 9. doi: 10.1016/0022-0728(92)80205-I
57. [57]
  Parfenyuk, V. I. Colloid J. 2002, 64, 588. doi: 10.1023/A:1020614010528
58. [58]
  Yang, L.; Fishbine, B. H.; Migliori, A.; Pratt, L. R. J. Am. Chem. Soc. 2009, 131, 12373. doi: 10.1021/ja9044554
59. [59]
  Yang, L.; Fishbine, B. H.; Migliori, A.; Pratt, L. R. J. Chem. Phys. 2010, 132, 044701. doi: 10.1063/1.3294560
60. [60]
  Shim, Y.; Kim, H. J.; Jung, Y. Faraday Discuss. 2012, 154, 249. doi: 10.1039/C1FD00086A
61. [61]
  Feng, G.; Cummings, P. T. J. Phys. Chem. Lett. 2011, 2, 2859. doi: 10.1021/jz201312e
62. [62]
  Feng, G.; Li, S.; Atchison, J. S.; Presser, V.; Cummings, P. T. J. Phys. Chem. C 2013, 117, 9178. doi: 10.1021/jp403547k
63. [63]
  Reed, S. K.; Lanning, O. J.; Madden, P. A. J. Chem. Phys. 2007, 126, 084704. doi: 10.1063/1.2464084
64. [64]
  Reed, S. K.; Madden, P. A.; Papadopoulos, A. J. Chem. Phys. 2008, 128, 124701. doi: 10.1063/1.2844801
65. [65]
  Gingrich, T. R.; Wilson, M. Chem. Phys. Lett. 2010, 500, 178. doi: 10.1016/j.cplett.2010.10.010
66. [66]
  Wang, Z. X.; Yang, Y.; Olmsted, D. L.; Asta, M. Laird, B. B. J. Chem. Phys. 2014, 141, 184102.
67. [67]
  Doppenschmidt, A.; Butt, H.-J. Langmuir 2000, 16, 6709. doi: 10.1021/la990799w
68. [68]
  Pickering, I.; Paleico, M.; Sirkin, Y. A. P.; Scherlis, D. A.; Factorovich, M. H. J. Phys. Chem. B 2018, 122, 4880. doi: 10.1021/acs.jpcb.8b00784
69. [69]
  Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269. doi: 10.1021/j100308a038
70. [70]
  Yeh, I. C.; Berkowitz, M. J. Chem. Phys. 1999, 111, 3155. doi: 10.1063/1.479595
71. [71]
  Ciccotti, G.; Ryckaert, J. P. Comput. Phys. Rep. 1986, 4, 346. doi: 10.1016/0167-7977(86)90022-5
72. [72]
  Alejandre, J.; Chapela, D. J. T. A. J. Chem. Phys. 1995, 120, 15.
73. [73]
  Wang, Z. X.; Olmsted, D. L.; Asta, M.; Laird, B. B. J. Phys. Condens. Matter 2016, 28, 464006. doi: 10.1088/0953-8984/28/46/464006
74. [74]
  Smith, G., Numerical Solution of Partial Differential Equations: Finite Difference Methods, Oxford, Clarendon, 1985.
75. [75]
  Sachs, J. N.; Crozier, P. S.; Woolf, T. B. J. Chem. Phys. 2004, 121, 10847. doi: 10.1063/1.1826056
76. [76]
  Li, S.; Feng, G.; Cummings, P. T. J. Phys. Condens. Matter 2014, 26, 284106. doi: 10.1088/0953-8984/26/28/284106
77. [77]
  Skollermo, G. Math. Comput. 1975, 29, 697.
78. [78]
  Yang, Y.; Laird, B. B. J. Phys. Chem. B 2014, 118, 8373.
79. [79]
  Reynolds, W., Thermodynamic Properties in SI: Graphs, Tables, and Computational Equations for Forty Substances, Stanford, CA, Dept. of Mechanical Engineering, Stanford University, 1979.
80. [80]
  Warshavsky, V.; Zeng, X. C. Phy. Rev. E 2003, 68, 051203 doi: 10.1103/PhysRevE.68.051203
81. [81]
  Richmond, G. L. Chem. Rev. 2002, 102, 2693. doi: 10.1021/cr0006876
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