Molecular Dynamics Simulation of Water Molecule Diffusion in Graphene-reinforced Epoxy Resin Anticorrosive Coatings

doi:10.11902/1005.4537.2020.227

Journal of Chinese Society for Corrosion and protection

2021, Vol. 41

Issue (3): 411-416 DOI: 10.11902/1005.4537.2020.227

Current Issue | Archive | Adv Search

Molecular Dynamics Simulation of Water Molecule Diffusion in Graphene-reinforced Epoxy Resin Anticorrosive Coatings

SUN Weisong¹^,², YU Sirong¹(

), GAO Song³, YAO Xinkuan², XU Hailiang², QIAN Bing², WANG Bingzi²

^1.School of Meterials Science and Engineering, China University of Petroleum, Qingdao 266580, China
^2.Zibo Institute of Special Equipment Inspection, Zibo 255000, China
^3.Shandong Te'an Special Equipment Inspection and Testing Co. Ltd. , Heze 274000, China

Download:

HTML

PDF(2038KB)
Export: BibTeX | EndNote (RIS)

Abstract

A model of graphene-enhanced DGEBA/3,3'-DDS cross-linked epoxy resin was established by Materials Studio software, and the diffusion process of water molecules in the anticorrosive coating of graphene-reinforced epoxy resin with different amount of graphene (0%，1.1%，2.3%，3.0%，4.2% and 5.8%，in mass fraction) was studied by molecular dynamics simulation method, aiming to search the theoretical guidance for the actual modification of epoxy resin coating. The results show that the water molecules are present within epoxy resin as two forms, namely the hydrogen bonded "bound water" and "free water" in internal micropores. The migration of water molecules in epoxy resin is mainly accomplished by the diffusion process of “free water” and the diffusion coefficient increased with the increase of temperature. The introduction of graphene makes the mean square displacement of water molecules more stable during the whole simulation process, which improved the barrier property of epoxy resin. In sum, the epoxy resin with addition of 4.2% graphene presented the best barrier performance.

Key words: graphene-reinforced epoxy resin molecular dynamics simulation water molecule diffusion barrier property

Received: 06 November 2020

ZTFLH:

TQ637.2

Corresponding Authors: YU Sirong E-mail: yusr@upc.edu.cn

About author: YU Sirong, E-mail: yusr@upc.edu.cn

	Service

	E-mail this article
	Add to citation manager
	E-mail Alert
	RSS
	（）
	Articles by authors
	Weisong SUN
	Sirong YU
	Song GAO
	Xinkuan YAO
	Hailiang XU
	Bing QIAN
	Bingzi WANG

Cite this article:

SUN Weisong, YU Sirong, GAO Song, YAO Xinkuan, XU Hailiang, QIAN Bing, WANG Bingzi. Molecular Dynamics Simulation of Water Molecule Diffusion in Graphene-reinforced Epoxy Resin Anticorrosive Coatings. Journal of Chinese Society for Corrosion and protection, 2021, 41(3): 411-416.

URL:

https://www.jcscp.org/EN/10.11902/1005.4537.2020.227 OR https://www.jcscp.org/EN/Y2021/V41/I3/411

Fig.1 Structure diagram of DGEBA epoxy resin molecule

Fig.2 Structure diagram of 3,3'-DDS curing agent molecule

Fig.3 Structure of graphene enhanced cross-linked DGEBA/3,3'-DDS epoxy resin

Fig.4 MSD curves of diffusion of water molecules in DGEBA/3,3'-DDS epoxy resin at different temperatures

Fig.5 MSD curves of water molecules in epoxy resin enhanced by different contents of graphene

Fig.6 Radial distribution functions between oxygen atoms and water molecules (a), hydroxyl (b) and amidogen (c) in epoxy resin

1	Lv F C, Fu K X, Zhang L, et al. Molecular dynamics simulation of the effect of crosslink density on thermomechanical properties of acid anhydride cured epoxy resin [J]. J. North China Electr. Power Univ., 2019, 46(6): 1
	律方成, 付可欣, 张磊等. 交联度对酸酐固化环氧树脂热机械性能影响的分子动力学模拟 [J]. 华北电力大学学报 (自然科学版), 2019, 46(6): 1
2	Fu H B, Liu X R, Sun Y, et al. Corrosion resistance of epoxy resin/recrystallized silicon carbide composite [J]. J. Chin. Soc. Corros. Prot., 2020, 40: 373
	付海波, 刘晓茹, 孙媛等. 环氧树脂/重结晶碳化硅复合材料的抗腐蚀性能 [J]. 中国腐蚀与防护学报, 2020, 40: 373
3	Han Z Y, Zou L, Ji X Q, et al. Molecular dynamics simulation of epoxy resin/carbon nanotube composites in basin insulators [J]. High Voltage Apparat., 2018, 54(5): 49
	韩智云, 邹亮, 季笑庆等. 盆式绝缘子环氧树脂/碳纳米管复合材料的分子动力学模拟 [J]. 高压电器, 2018, 54(5): 49
4	Yu H P, Pi B S, Chen P, et al. Thermal and mechanical properties of crosslinked epoxy based on molecular dynamics [J]. J. Beijing Univ. Technol., 2019, 45: 322
	宇慧平, 皮本松, 陈沛等. 交联环氧树脂热力学性能的分子模拟 [J]. 北京工业大学学报, 2019, 45: 322
5	Kwon S Y, Lee M Y, Yang S. Molecular dynamics approach on the hygroelastic behavior of epoxy/graphene nanocomposites [J]. J. Mechan. Sci. Technol., 2019, 33: 741
6	Geng H Z, Geng W M, Li G F. Friction and wear behavior of carbon nanotube/epoxy composites [J]. J. Xuzhou Inst. Technol. (Nat. Sci. Ed.), 2018, 33(2): 41
	耿宏章, 耿文铭, 李广芬. 碳纳米管/环氧树脂复合材料摩擦磨损性能 [J]. 徐州工程学院学报 (自然科学版), 2018, 33(2): 41
7	Tian H W, Li W H, Zong C Z, et al. Anti-corrosion properties of epoxy coatings modified by nano-SiO₂ [J]. J. Chin. Soc. Corros. Prot., 2009, 29: 365
	田惠文, 李伟华, 宗成中等. 纳米SiO₂改性环氧涂层的防腐性能 [J]. 中国腐蚀与防护学报, 2009, 29: 365
8	Xu Z R, Gao Y L. Simulation calculation on density and dihedral torsion energy of epoxy resin [J]. Chem. Propell. Polym. Mater., 2014, 12(4): 71
	徐作瑞, 高云亮. 环氧树脂密度与二面角扭转能的仿真计算 [J]. 化学推进剂与高分子材料, 2014, 12(4): 71
9	Cao W W, Jing L C, Geng W M, et al. Preparation of functionalized graphene oxide and its application in anticorrosive coatings [J]. J. Xuzhou Inst. Technol. (Nat. Sci. Ed.), 2019, 34(3): 82
	曹伟伟, 景立超, 耿文铭等. 功能化氧化石墨烯制备及其在防腐涂层中的应用 [J]. 徐州工程学院学报 (自然科学版), 2019, 34(3): 82
10	Zuo Y Z, Chen L, Zhu B, et al. Properties of graphene oxide loaded by nano-ZnO/epoxy resin composites [J]. J. Mater. Eng., 2018, 46(5): 22
	左银泽, 陈亮, 朱斌等. 纳米氧化锌负载氧化石墨烯/环氧树脂复合材料性能研究 [J]. 材料工程, 2018, 46(5): 22
11	Du L G, Jiao P Y, Wang X M. Structural modeling of epoxy resin and simulation calculation of glass transition temperature [J]. Insulat. Mater., 2012, 45(2): 44
	杜灵根, 焦丕玉, 王晓梅. 环氧树脂结构建模及玻璃化转变温度模拟计算 [J]. 绝缘材料, 2012, 45(2): 44
12	Büyüköztürk O, Buehler M J, Lau D, et al. Structural solution using molecular dynamics: fundamentals and a case study of epoxy-silica interface [J]. Int. J Solids Struct., 2011, 48: 2131
13	Wu C F, Xu W J. Atomistic molecular modelling of crosslinked epoxy resin [J]. Polymer, 2006, 47: 6004
14	Yaphary Y L, Yu Z C, Lam R H W, et al. Molecular dynamics simulations on adhesion of epoxy-silica interface in salt environment [J]. Composites, 2017, 131B: 165
15	Li H, Fan X P, Yue S L, et al. Molecular dynamics simulation of water diffusion in epoxy resin [J]. Comput. Appl. Chem., 2014, 31: 697
	李惠, 范小平, 岳淑丽等. 水在环氧树脂中扩散的分子动力学模拟 [J]. 计算机与应用化学, 2014, 31: 697
16	Musto P, Mascia L, Ragosta G, et al. The transport of water in a tetrafunctional epoxy resin by near-infrared Fourier transform spectroscopy [J]. Polymer, 2000, 41: 565
17	Musto P, Ragosta G, Scarinzi G, et al. Probing the molecular interactions in the diffusion of water through epoxy and epoxy-bismaleimide networks [J]. J. Polym. Sci., 2002, 40B: 922
18	Cotugno S, Mensitieri G, Musto P, et al. Molecular interactions in and transport properties of densely cross-linked networks: A time-resolved FT-IR spectroscopy investigation of the epoxy/H₂O system [J]. Macromolecules, 2005, 38: 801
19	Goudeau S, Charlot M, Vergelati C, et al. Atomistic simulation of the water influence on the local structure of polyamide 6,6 [J]. Macromolecules, 2004, 37: 8072
20	Lin Y C, Chen X. Investigation of moisture diffusion in epoxy system: Experiments and molecular dynamics simulations [J]. Chem. Phys. Lett., 2005, 412: 322

[1]	BAI Miaomiao, BAI Ziheng, JIANG Li, ZHANG Dongjiu, YAO Qiong, WEI Dan, DONG Chaofang, XIAO Kui. Corrosion Behavior of H62 Brass Alloy/TC4 Titanium Alloy Welded Specimens[J]. 中国腐蚀与防护学报, 2020, 40(2): 159-166.
[2]	LV Xianghong,ZHANG Ye,YAN Yali,HOU Juan,LI Jian,WANG Chen. Performance Evaluation and Adsorption Behavior of Two New Mannich Base Corrosion Inhibitors[J]. 中国腐蚀与防护学报, 2020, 40(1): 31-37.
[3]	AI Peng,LIU Lixiang,LI Xiaogang,JIANG Wentao. Influence of TiAlSiN Coatings on High Temperature Oxidation Resistance of γ-TiAl Based Alloys[J]. 中国腐蚀与防护学报, 2019, 39(4): 306-312.
[4]	Hao CHEN,Qing CHEN,Li XIN,Long SHI,Shenglong ZHU,Fuhui WANG. Preparation and High Temperature Corrosion Behavior of Aluminized Nanocrystalline Coating on DD98M Alloy[J]. 中国腐蚀与防护学报, 2019, 39(1): 59-67.
[5]	Shuzhong KE, Jing LIU, Feng HUANG, Zhen WANG, Yunjie BI. Effect of Pre-strain on Hydrogen Embrittlement Susceptibility of DP600 Steel[J]. 中国腐蚀与防护学报, 2018, 38(5): 424-430.
[6]	Zheng LIU, Haiying LI, Hao WANG, Yong ZHAO, Siwei XIE, Shufen ZHANG. Molecular Dynamics Simulation of Adsorption Behavior of Schiff Base Surfactants on Zn Surface in Aqueous Solution[J]. 中国腐蚀与防护学报, 2018, 38(4): 381-390.
[7]	Jingyong SUN,Qiushi LI,Hongbo GUO,Shengkai GONG. Effect of Interdiffusion Between Ni-Al Coating and Substrate on Microstructure Stability of Single Crystal Superalloy[J]. 中国腐蚀与防护学报, 2016, 36(5): 497-504.
[8]	Jingmao ZHAO,Xiong ZHAO,Ruijing JIANG. Effect of Double Bonds in Hydrophobic Chains on Corrosion Inhibition Performance of Imidazoline Derivates in Dynamic H₂S/CO₂ Environment[J]. 中国腐蚀与防护学报, 2015, 35(6): 505-509.
[9]	Tiejun SU, Yunbai LUO, Kehua LI, Fanxiu LI, Shiying DENG, Wei XI. Corrosion Inhibition Performance of Benzimidazole N-Mannich Base for Mild Steel in Hydrochloric Acid[J]. 中国腐蚀与防护学报, 2015, 35(5): 415-422.
[10]	Lijuan FENG,Kangwen ZHAO,Huaiyu YANG,Nan TANG,Fuhui WANG,Tie SHANGGUAN. Synergistic Effect of Inhibitors of an Imidazoline Derivative and Tetraethylenepentamine on Corrosion Inhibition of Steel Rebar in an Artifial Concrete Pore Solution[J]. 中国腐蚀与防护学报, 2015, 35(4): 297-304.
[11]	YE Chao, DU Nan, TIAN Wenming, ZHAO Qing, ZHU Li. Effect of pH on Pitting Corrosion Process of 304 Stainless Steel in 3.5%NaCl Solution[J]. 中国腐蚀与防护学报, 2015, 35(1): 38-42.
[12]	YUE Zhuwen, LI Jingpei, YANG Bo, SHAO Wei, LV Tao. Solve Chloride Ions Diffusion Problem by Separation Variable Method for Reinforced Concrete Slab in Marine Environment[J]. 中国腐蚀与防护学报, 2014, 34(1): 95-100.
[13]	ZHAO Yang,LIANG Ping,SHI Yanhua,WANG Bingxin,LIU Feng,WU Zhanwen. Comparison of Passive Films on X100 and X80 Pipeline Steels in NaHCO₃ Solution[J]. 中国腐蚀与防护学报, 2013, 33(6): 455-462.
[14]	YU Shurong,HE Yanni,LI Shuxin,WANG Lu. Effect of Grain Size on Susceptibility to Intergranular Corrosion for Austenitic Stainless Steel[J]. 中国腐蚀与防护学报, 2013, 33(1): 70-74.
[15]	WU Gang, GENG Yufeng, JIA Xiaolin, SUN Shuangqing, HU Songqing. THEORETICAL EVALUATION OF CORROSION INHIBITION PERFORMANCE OF ISOXAZOLIDINES DERIVATIVES[J]. 中国腐蚀与防护学报, 2012, 32(6): 513-519.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Shared

Discussed