Citation: Zhang Xuyun, Wang Xinying, Zhu Feng, Bi Fengqin, Wang Yong. Simulation of Hydrophobic Properties of Fluorosilane Coupling Agent on α-Iron Surface[J]. Chemistry, ;2020, 83(8): 761-767. shu

Simulation of Hydrophobic Properties of Fluorosilane Coupling Agent on α-Iron Surface

Zhang Xuyun ^1,2 ,
Wang Xinying ^1,2 ,
Zhu Feng ³ ,
Bi Fengqin ^1,2 ,
Wang Yong ^1,2,,

1.
School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing, 163318
2.
Heilongjiang Key Laboratory of Petroleum and Petrochemical Multiphase Treatment and Pollution Prevention, Daqing, 163318
3.
Changchun Oil and Gas Transportation Company, China National Petroleum Corporation, Changchun, 130000

Corresponding author: Wang Yong, wangyongsll@163.com
Received Date: 17 October 2019
Accepted Date: 28 February 2020

Figures(10)

The adsorption and hydrophobic behavior of 1H, 1H, 2H, 2H-perfluorooctyltrimethoxysilane (PFOTMS), 1H, 1H, 2H, 2H-perfluorooctyltriethoxysilane (PFOTES), (heptadecafluoro-1, 1, 2, 2-tetradecyl) trimethoxysilane (HFTMS) on the (111) and (110) crystal surfaces of α-iron were studied by molecular dynamics. The parameters such as radial distribution function, binding energy and relative concentration were analyzed. The interaction mechanism between three fluorosilane coupling agents and metal iron was discussed, and the surface modification of iron was analyzed. The results showed that the adsorption of three fluorosilane coupling agents on (111) crystal surface was stronger than that on (110) surface, and the adsorption of PFOTMS on (111) crystal surface was the strongest. The radial distribution function showed that all three fluorosilane coupling agents are easy to form hydrogen bonds with hydroxyl iron, covering the surface of the iron to form a stable bond, which greatly improves the hydrophobicity of the iron surface. The hydrophobicity of PFOTMS was the best on (111) surface. However, on the (110) surface, the three fluorosilane coupling agents have little difference in hydrophobic properties.
- Fluorosilane coupling agent,
- Adsorption,
- Hydroxyl-iron surface,
- Molecular dynamics simulation
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
  Arkles B. ChemTech, 1997(7): 766~768.
7. [7]
  Calvaresi M, Zerbetto F. J. Mater. Chem. A, 2014, 2(31): 12123~12135.
8. [8]
9. [9]
10. [10]
11. [11]
  Satoh S, Fujimoto H, Kobayashi H. J. Phys. Chem. B, 2006, 110(10): 4846~4852.
12. [12]
  Wang T, Tian X, Yang Y, et al. Catal. Today, 2016, 261: 82~92.
13. [13]
14. [14]
15. [15]
  Zhao H, Wang Y, Yang Y, et al. Appl. Surf. Sci., 2017, 407: 8~15.
16. [16]
  Frenkel D, Smit B. Phys. Today, 1997, 50(7): 66; doi: 10.1063/1.881812.
17. [17]
18. [18]
19. [19]
20. [20]
  Chen J, Xu H, Han J, et al. Chem. Eng. Technol., 2019, 42(2): 444~453.
1. [1]
  Congying Lu , Fei Zhong , Zhenyu Yuan , Shuaibing Li , Jiayao Li , Jiewen Liu , Xianyang Hu , Liqun Sun , Rui Li , Meijuan Hu . Experimental Improvement of Surfactant Interface Chemistry: An Integrated Design for the Fusion of Experiment and Simulation. University Chemistry, 2024, 39(3): 283-293. doi: 10.3866/PKU.DXHX202308097
2. [2]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
3. [3]
  Zhi Zhou , Yu-E Lian , Yuqing Li , Hui Gao , Wei Yi . New Insights into the Molecular Mechanism Behind Clinical Tragedies of “Cephalosporin with Alcohol”. University Chemistry, 2025, 40(3): 42-51. doi: 10.12461/PKU.DXHX202403104
4. [4]
  Hui Wang , Abdelkader Labidi , Menghan Ren , Feroz Shaik , Chuanyi Wang . Recent Progress of Microstructure-Regulated g-C₃N₄ in Photocatalytic NO Conversion: The Pivotal Roles of Adsorption/Activation Sites. Acta Physico-Chimica Sinica, 2025, 41(5): 100039-0. doi: 10.1016/j.actphy.2024.100039
5. [5]
  Zhenming Xu , Yibo Wang , Zhenhui Liu , Duo Chen , Mingbo Zheng , Laifa Shen . Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform. University Chemistry, 2025, 40(3): 36-41. doi: 10.12461/PKU.DXHX202403096
6. [6]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
7. [7]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
8. [8]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
9. [9]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
10. [10]
  Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
11. [11]
  Wei Li , Jinfan Xu , Yongjun Zhang , Ying Guan . 共价有机框架整体材料的制备及食品安全非靶向筛查应用——推荐一个仪器分析综合化学实验. University Chemistry, 2025, 40(6): 276-285. doi: 10.12461/PKU.DXHX202406013
12. [12]
  Jichao XU , Ming HU , Xichang CHEN , Chunhui WANG , Leichen WANG , Lingyi ZHOU , Xing HE , Xiamin CHENG , Su JING . Construction and hydrogen peroxide-activated chemodynamic activity of ferrocene?benzoselenadiazole conjugate. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1495-1504. doi: 10.11862/CJIC.20250144
13. [13]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
14. [14]
  Shuanglin TIAN , Tinghong GAO , Yutao LIU , Qian CHEN , Quan XIE , Qingquan XIAO , Yongchao LIANG . First-principles study of adsorption of Cl₂ and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482
15. [15]
  Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408
16. [16]
  Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . High-Stable Aqueous Zinc Metal Anodes Enabled by an Oriented ZnQ Zeolite Protective Layer with Facile Ion Migration Kinetics. Acta Physico-Chimica Sinica, 2025, 41(1): 100003-0. doi: 10.3866/PKU.WHXB202309003
17. [17]
  Jianan Zhang , Mengzhen Xu , Jiamin Liu , Yufei He . 面向“双碳”目标的脱氯吸附剂开发研究型综合实验设计. University Chemistry, 2025, 40(6): 248-255. doi: 10.12461/PKU.DXHX202408068
18. [18]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
19. [19]
  Jiayu Gu , Siqi Wang , Jun Ling . Kinetics of Living Copolymerization: A Brief Discussion. University Chemistry, 2025, 40(4): 100-107. doi: 10.12461/PKU.DXHX202406012
20. [20]
  Qianqian Zhong , Yucui Hao , Guotao Yu , Lijuan Zhao , Jingfu Wang , Jian Liu , Xiaohua Ren . Comprehensive Experimental Design for the Preparation of the Magnetic Adsorbent Based on Enteromorpha Prolifera and Its Utilization in the Purification of Heavy Metal Ions Wastewater. University Chemistry, 2024, 39(8): 184-190. doi: 10.3866/PKU.DXHX202312013

Get Citation

PDF

XML

Metrics

PDF Downloads(6)
Abstract views(661)
HTML views(124)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142