高岭石表面水化机理及电场弱化其吸附性能的分子模拟

doi:10.11896/cldb.22050283

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Abstract Kaolinite is one of the main components in the composition of mudstone clay minerals and its hydrophysical characteristics are essential for the analysis of the deterioration of engineering properties of kaolinite-like clay minerals in contact with water. The surface hydration mechanism of kaolinite and the influence of electrochemical effects on the adsorption properties of kaolinite surface were investigated by density functional theory and molecular dynamics simulation. The results show that during the adsorption of water molecule on the surface of kaolinite(001), two types of hydrogen bonds, H_w-O_s and H_s-O_w, are formed between the H_w and O_w atoms in water and the H_s and O_s atoms of the hydroxyl groups on the surface of kaolinite, and the H_w-O_s hydrogen bonding is stronger. The hydrogen bonding between water molecule and kaolinite(001) surface results in strong hydrophilicity of the kaolinite(001) surface. The applied electric field has a significant effect on the equilibrium conformation and adsorption pattern of water molecules in the system, when there is no electric field in the system, water molecules are tightly bonded to the kaolinite (001) surface through hydrogen bonding, and with the increasing strength of the electric field, water molecules are gradually disassociated from the kaolinite surface to diffuse into the bulk phase in a ‘V’ structure with hydrogen atoms facing up and oxygen atoms facing down, and the dipole moments of water molecules are arranged along the electric field direction. With the increase of electric field strength in the water-kaolinite system, the hydrogen bonding in the adsorption system is gradually destroyed, the desorption ability of water molecules is enhanced, and the adsorption of water molecules on the kaolinite surface is reduced.

Key words： kaolinite density functional theory surface hydration molecular dynamics electric field diffusion

Published: Online: 2024-01-16

CLC number:

P574

Fund:National Natural Science Foundation of China (52274091,51974193).

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	Articles by authors
	LI Tianyu
	CHAI Zhaoyun
	YANG Zeqian
	XIN Zipeng
	SUN Haocheng
	YAN Ke

Cite this article:

LI Tianyu,CHAI Zhaoyun,YANG Zeqian, et al. Molecular Simulation of Surface Hydration Mechanism and Electric Field Weakening Adsorption Properties of Kaolinite[J]. Materials Reports, 2024, 38(1): 22050283-7.

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http://www.mater-rep.com/EN/10.11896/cldb.22050283 OR http://www.mater-rep.com/EN/Y2024/V38/I1/22050283

1 Jiang J D, Chen S S, Xu J, et al.Journal of China Coal Society, 2018, 43(8), 2217 (in Chinese).
蒋景东, 陈生水, 徐婕, 等. 煤炭学报, 2018, 43(8), 2217.
2 López-Lilao A, Gómez-Tena M P, Mallol G, et al. Applied Clay Science, 2017, 144, 157.
3 Kuligiewicz A, Derkowski A, Szczerba M, et al. Clays and Clay Minerals, 2015, 63, 15.
4 Cheng K, Heidari Z. Applied Clay Science, 2017, 143, 362.
5 Takahashi Y, Kawamura K, Sato T, et al. Journal of Nuclear Science and Technology, 2015, 52, 1470.
6 Kirkpatrick R J, Kalinichev A G, Bowers G M, et al. American Minera-logist, 2015, 100, 1341.
7 Xiang J H, Zeng F G, Liang H Z, et al. Science China: Earth Sciences, 2014, 44(7), 1418 (in Chinese).
相建华, 曾凡桂, 梁虎珍, 等. 中国科学:地球科学, 2014, 44(7), 1418.
8 Chen Z R, Qiu H X, Wang G H. Bulletin of the Chinese Ceramic Society, 2020, 39(1), 247 (in Chinese).
陈浙锐, 邱鸿鑫, 王光辉. 硅酸盐通报, 2020, 39(1), 247.
9 Peng C, Min F, Liu L, et al. Applied Surface Science, 2016, 387, 308.
10 Song F, Ma L, Fan J, et al. Physical Chemistry Chemical Physics, 2018, 20, 11987.
11 Liao B, Qiu L, Wang D, et al. RSC Advances, 2019, 9, 21793.
12 Li M M, Xu S, Lu J W, et al. Multipurpose Utilization of Mineral Resources, 2017, 37(1), 125 (in Chinese).
李明明, 徐硕, 卢冀伟, 等. 矿产综合利用, 2017, 37(1), 125.
13 Miranda-Trevino J C, Coles C A. Applied Clay Science, 2003, 23, 133.
14 Benazzouz B K, Zaoui A, Belonoshko A B. American Mineralogist, 2013, 98, 1881.
15 Šolc R, Gerzabek M H, Lischka H, et al. Geoderma, 2011, 169, 47.
16 Chai Z Y, Zhang H Y, Yang P, et al. Journal of China Coal Society, 2021, 46(8), 2557 (in Chinese).
柴肇云, 张海洋, 杨攀, 等. 煤炭学报, 2021, 46(8), 2557.
17 Ireta J, Neugebauer J, Scheffler M. The Journal of Physical Chemistry A, 2004, 108, 5692.
18 Grossman J C, Schwegler E, Draeger E W, et al. The Journal of Physical Chemistry, 2004, 120, 300.
19 Tunega D, Bučko T, Zaoui A. The Journal of Chemical Physics, 2012, 137, 114105.
20 Monkhorst H J, Pack J D. Physical Review B, 1976, 13, 5188.
21 Warne M R, Allan N L, Cosgrove T. Physical Chemistry Chemical Phy-sics, 2000, 2, 3663.
22 Suitch P R, Young R A. Clays and Clay Minerals, 1983, 31, 357.
23 Bish D L, Von Dreele R B. Clays and Clay Minerals, 1989, 37, 289.
24 Bish D L, Johnston C T. Clays and Clay Minerals, 1993, 41, 297.
25 Eisenberg D, Kauzmann W. The structure and properties of water, Cla-deron Press, Oxford, U.K, 2006.
26 Cygan R T, Liang J, Kalinichev A G. The Journal of Physical Chemistry B, 2004, 108, 1255.
27 Berendsen H J C, Postma J P M, van Gunsteren W F, et al. Interaction models for water in relation to protein hydration, Intermolecular Forces, Springer, 1981, pp. 331.
28 Han Y H. Quantum chemistry study on the surface properties and dispersion mechanism of kaolinite and montmorillonite. Ph. D. Thesis. China University of Mining and Technology(Beijing), China, 2017 (in Chinese).
韩永华. 高岭石、蒙脱石表面性质及其分散机理的量子化学研究. 博士学位论文, 中国矿业大学(北京), 2017.
29 Chen J, Min F F, Liu L Y, et al. Applied Surface Science, 2019, 476, 6.
30 Chen J, Min F F, Liu L Y, et al. Journal of China Coal Society, 2016, 41(12), 3115 (in Chinese).
陈军, 闵凡飞, 刘令云, 等. 煤炭学报, 2016, 41(12), 3115.
31 Becke A D, Edgecombe K E. The Journal of Chemical Physics, 1990, 92, 5397.
32 Yang Z Q, Chai Z Y, Zhang H Y, et al. Journal of China Coal Society, 2021, 46(S1), 222 (in Chinese).
杨泽前, 柴肇云, 张海洋, 等. 煤炭学报, 2021, 46(S1), 222.
33 Min F F, Chen J, Peng C L. Journal of China Coal Society, 2018, 43(1), 242 (in Chinese).
闵凡飞, 陈军, 彭陈亮. 煤炭学报, 2018, 43(1), 242.
34 Steiner T, Desiraju G R. Chemical Communications, 1998, 8, 891.