Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium

doi:10.6023/A18040128

Acta Chim. Sinica ›› 2018, Vol. 76 ›› Issue (6): 483-490.DOI: 10.6023/A18040128 Previous Articles

Article

限域单分子层冰-水两相平衡体系的分子动力学模拟

杜涵, 梁洪涛, 杨洋

华东师范大学物理与材料科学学院凝聚态物理研究所上海 200241

投稿日期:2018-04-03 发布日期:2018-05-17
通讯作者: 杨洋,E-mail:yyang@phy.ecnu.edu.cn;Tel:+86-182-0186-5163 E-mail:yyang@phy.ecnu.edu.cn
基金资助:
项目受国家自然科学基金（No.11504110）资助.

Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium

Du Han, Liang Hongtao, Yang Yang

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

Received:2018-04-03 Published:2018-05-17
Contact: 10.6023/A18040128 E-mail:yyang@phy.ecnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (No. 11504110).

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.

Key words: confined water, interface water, molecular dynamics, solid-liquid interface

Cite this article

Du Han, Liang Hongtao, Yang Yang. Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium[J]. Acta Chim. Sinica, 2018, 76(6): 483-490.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

share this article

References

[1] Koga, K.; Zeng, X. C.; Tanaka, H. Phys. Rev. Lett. 1997, 79, 5262.
[2] Bai, J.; Zeng, X. C. Proc. Nat. Acad. Sci. 2012, 109, 21240.
[3] Ferguson, A. L.; Giovambattista, N.; Rossky, P. J.; Panagiotopoulos, A. Z.; Debenedetti, P. G. J. Phys. Chem. 2012, 137, 144501.
[4] Kumar, P.; Buldyrev, S. V.; Starr, F. W.; Giovambat-tista, N.; Stanley, H. E. Phys. Rev. E 2005, 72, 051503.
[5] Qiu, H.; Guo, W. Phys. Rev. Lett. 2013, 110, 195701.
[6] Bai, J. C.; Angell, A.; Zeng, X. C. Proc. Nat. Acad. Sci. 2010, 107, 5718.
[7] Johnston, J. C.; Kastelowitz, N.; Molinero, V. J. Phys. Chem. 2010, 133, 283101.
[8] Algara-Siller, G.; Lehtinen, O.; Wang, F.; Nair, R.; Kaiser, U.; Wu, H.; Geim, A.; Grigorieva, I. Nature 2015, 519, 443.
[9] Li, H. L.; Jia, Y. X.; Hu, Y. D. Acta Phys.-Chim. Sin. 2012, 28, 573. (李海兰, 贾玉香, 胡仰栋, 物理化学学报, 2012, 28, 573.)
[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.
[11] Zhao, M. Y.; Yang, X. P.; Yang, X. N. Acta Phys.-Chim. Sin. 2015, 31, 1489. (赵梦尧, 杨雪平, 杨晓宁, 物理化学学报, 2015, 31, 1489.)
[12] Sun, Y. R.; Yu, F.; Ma, J. Acta Phys.-Chim. Sin. 2017, 33, 2173. (孙怡然, 于飞, 马杰, 物理化学学报, 2017, 33, 2173.)
[13] Bai, J.; Angell, C. A.; Zeng, X. C. Proc. Nat. Acad. Sci. 2010, 107, 5718.
[14] Johnston, J. C.; Kastelowitz, N.; Molinero, V. J. Phys. Chem. 2010, 133, 283101.
[15] Chen, J.; Schusteritsch, G.; Pickard, C. J.; Salzmann, C. G.; Michaelides, A. Phys. Rev. Lett. 2016, 116, 025501.
[16] Koga, K.; Tanaka, H. J. Phys. Chem. 2005, 122, 104711.
[17] Zangi, R.; Mark, A. E. Phys. Rev. Lett. 2003, 91, 025502.
[18] Zhao, W. H.; Wang, L.; Bai, J.; Yuan, L. F.; Yang, J.; Zeng, X. C. Acc. Chem. Res. 2014, 47, 2505.
[19] Frolov, T.; Mishin, Y. J. Phys. Chem. 2015, 143, 044706.
[20] Berendsen, H. J. C.; Grigerat, J. R.; Straatsma, T. P. Chem. Soc. 1987, 91, 24.
[21] Giovambattista, N.; Rossky, P. J.; Debenedetti, P. G. Phys. Rev. Lett. 2009, 102, 050603.
[22] Xia, X. Berkowitz, M. L. Phys. Rev. Lett. 1995, 74, 3193.
[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.
[24] Yang, J.; Meng, S.; Xu, L.; Wang, E. Phys. Rev. Lett. 2004, 92, 146102.
[25] Magda, J. J.; Tirell, M.; Davis, H. T. J. Chem. Phys. 1986, 84, 2901.
[26] Werder, T.; Walther, J. H.; Jaffe, R. L.; Halicioglu, T.; Koumoutsakos, P. J. Phys. Chem. B 2003, 107, 1345.
[27] Hockney, R. W.; Eastwood, J. W. Computer Simulation Using Particles, CRC Press, U. S., 1988, 55.
[28] Yeh, I. C.; Berkowitz, M. L. J. Chem. Phys. 1999, 111, 3155.
[29] Plimpton, S. J. Comput. Phys. 1995, 117, 1.
[30] Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. J. Comput. Phys. 1997, 23, 327.
[31] Frenkel, D.; Smit, B. Understanding Molecular Simulation, 2nd ed., Academic Press, New York, 2002.
[32] Broughton, J. Q.; Gilmer, G. H. J. Chem. Phys. 1986, 84, 5749.
[33] Broughton, J. Q.; Gilmer, G. H. J. Chem. Phys. 1986, 84, 5759.
[34] Davidchack, R. L.; Laird, B. B. Phys. Rev. Lett. 2000, 85, 4751.
[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.
[36] Frolov, T.; Mishin, Y. Model. Simul. Mater. Sci. Eng. 2010, 18, 074003.
[37] Becker, C. A.; Hoyt, J. J.; Buta, D.; Asta, M. Phys. Rev. E 2007, 75, 061610.
[38] Beckera, C. A.; Asta, M.; Hoyt, J. J.; Foiles, S. M. J. Chem. Phys. 2006, 124, 164708.
[39] Benet, J.; MacDowell, L. G.; Sanz, E. J. Chem. Phys. 2014, 141, 034701.
[40] Benet, J.; MacDowell, L. G.; Sanz, E. Phys. Chem. Chem. Phys. 2014, 16, 22159.
[41] Andersen, H. C. J. Chem. Phys. 1980, 72, 2384.
[42] Puri, P.; Yang, V. J. Phys. Chem. C 2007, 111, 11776.
[43] Liang, H. T.; Laird, B. B.; Asta, M.; Yang, Y. Acta Mater. 2018, 143, 329.
[44] Davidchack, R. L.; Laird, B. B. J. Chem. Phys. 1998, 108, 9452.
[45] Buta, D.; Asta, M.; Hoyt, J. J. Phys. Rev. E 2008, 78, 031605.
[46] Morris, J. R. Phys. Rev. B 2002, 66, 144104.
[47] Yang, Y.; Olmsted, D.; Asta, M.; Laird, B. B. Acta Mater. 2012, 60, 4960.

限域单分子层冰-水两相平衡体系的分子动力学模拟

Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium

PDF

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Liu Zhenyu, Gan Li-Hua. Molecular Dynamics Simulation of Acetylene Pyrolysis into Fullerenes [J]. Acta Chimica Sinica, 2023, 81(5): 502-510.
[2]	Yizhi Han, Jianhui Lan, Xue Liu, Weiqun Shi. Advances in Molecular Dynamics Studies of Molten Salts Based on Machine Learning [J]. Acta Chimica Sinica, 2023, 81(11): 1663-1672.
[3]	Ke Zhao, Xiayu Cheng, Xuexue Ma, Minghui Geng. Mechanism of Two-photon Absorption Enhancement for a Piperazine-based Zinc Ion Probe [J]. Acta Chimica Sinica, 2023, 81(10): 1371-1378.
[4]	Yingzhe Du, Heng Zhang, Shiling Yuan. Molecular Dynamics Simulation of Thermal Conductivity of Al₂O₃/PDMS Composites [J]. Acta Chimica Sinica, 2021, 79(6): 787-793.
[5]	Haohao Fu, Haochuan Chen, Hong Zhang, Xueguang Shao, Wensheng Cai. Accurate Estimation of Protein-ligand Binding Free Energies Based on Geometric Restraints [J]. Acta Chimica Sinica, 2021, 79(4): 472-480.
[6]	Chang-An Liu, Shi-Bo Hong, Bei Li. Molecular Dynamics Simulation of the Stability Behavior of Graphene in Glycerol/Urea Solvents in Liquid-Phase Exfoliation [J]. Acta Chimica Sinica, 2021, 79(4): 530-538.
[7]	Zun Liang, Xin Zhang, Songtai Lv, Hongtao Liang, Yang Yang. Crystal-Melt Interface Kinetics and the Capillary Wave Dynamics of the Monolayer Confined Ice-Water Coexistence Lines [J]. Acta Chimica Sinica, 2021, 79(1): 108-118.
[8]	Fan Qin, Liang Hongtao, Xu Xianqi, Lv Songtai, Liang Zun, Yang Yang. Study of the Dielectric Property of Monolayer Confined Water Using A Polarizable Model [J]. Acta Chimica Sinica, 2020, 78(6): 547-556.
[9]	Gao Simeng, Xia Kun, Kang Zhihong, Nai Yongning, Yuan Ruixia, Niu Ruixia. Molecular Dynamics Simulation of “Quasi-Gemini” Anionic Surfactant at the Decane/Water Interface [J]. Acta Chimica Sinica, 2020, 78(2): 155-160.
[10]	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.
[11]	Yang Zhen, Xue Yijiang, He Yuanhang. Thermal Sensitivity of CL20/DNB Co-crystal Research via Molecular Dynamics Simulations [J]. Acta Chim. Sinica, 2016, 74(7): 612-619.
[12]	Zhang Chuan, Zhang Lujia, Zhang Yang, Huang He, Hu Yi. Study on the Stability and Enzymatic Property Improvement of Porcine Pancreas Lipase Modified by Ionic Liquids Using Molecular Simulation [J]. Acta Chim. Sinica, 2016, 74(1): 74-80.
[13]	Sun Ting, Liu Qiang, Xiao Jijun, Zhao Feng, Xiao Heming. Molecular Dynamics Simulation of Interface Interactions and Mechanical Properties of CL-20/HMX Cocrystal and Its Based PBXs [J]. Acta Chimica Sinica, 2014, 72(9): 1036-1042.
[14]	Wang Juan, Xia Shuwei, Yu Liangmin. Hydration Structure of Pb(II) from Density Functional Theory Studies and First-Principles Molecular Dynamics [J]. Acta Chimica Sinica, 2013, 71(9): 1307-1312.
[15]	Li Bo, Zhou Rui, He Gu, Guo Li, Huang Wei. Molecular Docking, QSAR and Molecular Dynamics Simulation on Spiro-oxindoles as MDM2 Inhibitors [J]. Acta Chimica Sinica, 2013, 71(10): 1396-1403.