基于分子动力学的氧化石墨烯对PVA纤维-CSH界面影响机理研究

摘要/Abstract

摘要： 纤维增强混凝土的宏观力学性能与纤维/基体的界面结合密切相关。本文通过分子动力学模拟,研究氧化石墨烯(GO)对聚乙烯醇纤维(PVA)/基体界面结合的影响。结果表明,当GO与PVA纤维以共价键连接时,PVA纤维从混凝土中被拉出所需的拉力最大,GO的存在能提升纤维与基体的界面黏结性能。混凝土基体与GO主要以钙氧键和氢键连接,其中钙氧键数量多且化学键强度高。但GO与PVA纤维物理连接时,GO与PVA纤维仅依靠强度较弱的氢键连接,对界面的黏结性能带来负面作用。此外,GO受到更多离子键和氢键的束缚,原子平移运动减少,与基体的界面黏结性能提高。

关键词: 氧化石墨烯, PVA纤维, 混凝土, 界面, 分子动力学

Abstract: The macroscopic mechanical properties of fiber reinforced concrete are closely related to the interfacial bonding of fiber/matrix. In this paper, the effect of graphene oxide (GO) on the interfacial bonding of polyvinyl alcohol fiber (PVA)/matrix was studied by molecular dynamics simulation. The results show that when GO and PVA fiber are connected by covalent bond, the tensile force required for PVA fiber to be pulled out from concrete is the largest, and the presence of GO can improve the interfacial bonding performance between fiber and matrix. The concrete matrix and GO are mainly connected by calcium-oxygen bonds and hydrogen bonds, in which the number of calcium-oxygen bonds is large and the strength of chemical bonds is high. However, when GO and PVA fiber are physically connected, GO and PVA fiber are only connected by weak hydrogen bonds, which has a negative effect on the bonding performance of interface. In addition, GO is bound by more ionic bonds and hydrogen bonds, the atomic translational motion is reduced, and the interfacial bonding performance with matrix is improved.

Key words: graphene oxide, PVA fiber, concrete, interface, molecular dynamics

中图分类号:

TU528

臧芸, 王攀, 王慕涵, 王鑫鹏, 侯东帅, 赵铁军. 基于分子动力学的氧化石墨烯对PVA纤维-CSH界面影响机理研究[J]. 硅酸盐通报, 2023, 42(11): 3799-3806.

ZANG Yun, WANG Pan, WANG Muhan, WANG Xinpeng, HOU Dongshuai, ZHAO Tiejun. Influence Mechanism of Graphite Oxide on PVA Fiber-CSH Interface Based on Molecular Dynamics[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2023, 42(11): 3799-3806.

参考文献

[1] 杨宇林. 纤维混凝土复合材料耐久性能研究综述[J]. 混凝土, 2012(2): 78-80+85.
YANG Y L. Review on durability of complex fiber concrete[J]. Concrete, 2012(2): 78-80+85 (in Chinese).
[2] KANDA T, LI V C. Practical design criteria for saturated pseudo strain hardening behavior in ECC[J]. Journal of Advanced Concrete Technology, 2006, 4(1): 59-72.
[3] KONSTA-GDOUTOS M S, METAXA Z S, SHAH S P. Multi-scale mechanical and fracture characteristics and early-age strain capacity of high performance carbon nanotube/cement nanocomposites[J]. Cement and Concrete Composites, 2010, 32(2): 110-115.
[4] KONSTA-GDOUTOS M S, METAXA Z S, SHAH S P. Highly dispersed carbon nanotube reinforced cement based materials[J]. Cement and Concrete Research, 2010, 40(7): 1052-1059.
[5] SUN G X, LIANG R, LU Z Y, et al. Mechanism of cement/carbon nanotube composites with enhanced mechanical properties achieved by interfacial strengthening[J]. Construction and Building Materials, 2016, 115: 87-92.
[6] PAN Z, HE L, QIU L, et al. Mechanical properties and microstructure of a graphene oxide-cement composite[J]. Cement and Concrete Composites, 2015, 58: 140-147.
[7] LV S H, MA Y J, QIU C C, et al. Effect of graphene oxide nanosheets of microstructure and mechanical properties of cement composites[J]. Construction and Building Materials, 2013, 49: 121-127.
[8] LU Z Y, HOU D S, MA H Y, et al. Effects of graphene oxide on the properties and microstructures of the magnesium potassium phosphate cement paste[J]. Construction and Building Materials, 2016, 119: 107-112.
[9] GEIM A K, NOVOSELOV K S. The rise of graphene[J]. Nature Materials, 2007, 6(3): 183-191.
[10] LU Z Y, CHEN G C, HAO W B, et al. Mechanism of UV-assisted TiO₂/reduced graphene oxide composites with variable photodegradation of methyl orange[J]. RSC Advances, 2015, 5(89): 72916-72922.
[11] LONG W J, WEI J J, MA H Y, et al. Dynamic mechanical properties and microstructure of graphene oxide nanosheets reinforced cement composites[J]. Nanomaterials, 2017, 7(12): 407.
[12] 何威, 许吉航. 少层石墨烯对普通混凝土性能的影响[J]. 硅酸盐通报, 2021, 40(5): 1477-1488.
HE W, XU J H. Effect of few-layer graphene on properties of ordinary concrete[J]. Bulletin of the Chinese Ceramic Society, 2021, 40(5): 1477-1488 (in Chinese).
[13] 陈旭, 汉光昭, 裴玉胜, 等. 不同含量石墨烯对混凝土抗冻性能的影响[J]. 建筑施工, 2021, 43(8): 1659-1663.
CHEN X, HAN G Z, PEI Y S, et al. Influence of different content of graphene on frost resistance of concrete[J]. Building Construction, 2021, 43(8): 1659-1663 (in Chinese).
[14] 徐义洪, 范颖芳. 氧化石墨烯分散液对混凝土抗盐冻性能的影响[J]. 混凝土, 2022(2): 1-5.
XU Y H, FAN Y F. Effects of graphene oxide dispersion on the salt-frost resistance of concrete[J]. Concrete, 2022(2): 1-5 (in Chinese).
[15] 李相国, 任钊锋, 徐朋辉, 等. 氧化石墨烯复合PVA纤维增强水泥基材料的力学性能及耐久性研究[J]. 硅酸盐通报, 2018, 37(1): 245-250.
LI X G, REN Z F, XU P H, et al. Research on mechanical properties and durability of graphene oxide composite PVA fiber reinforced cement-based material[J]. Bulletin of the Chinese Ceramic Society, 2018, 37(1): 245-250 (in Chinese).
[16] JIANG W G, LI X G, LV Y, et al. Cement-based materials containing graphene oxide and polyvinyl alcohol fiber: mechanical properties, durability, and microstructure[J]. Nanomaterials, 2018, 8(9): 638.
[17] YAO X P, SHAMSAEI E, CHEN S J, et al. Graphene oxide-coated poly(vinyl alcohol) fibers for enhanced fiber-reinforced cementitious composites[J]. Composites Part B: Engineering, 2019, 174: 107010.
[18] WANG P, QIAO G, ZHANG Y, et al. Molecular dynamics simulation study on interfacial shear strength between calcium-silicate-hydrate and polymer fibers[J]. Construction and Building Materials, 2020, 257: 119557.
[19] PELLENQ R J M, KUSHIMA A, SHAHSAVARI R, et al. A realistic molecular model of cement hydrates[J]. Proceedings of the National Academy of Sciences of the United States of America, 2009, 106(38): 16102-16107.
[20] MANZANO H, MOEINI S, MARINELLI F, et al. Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties[J]. Journal of the American Chemical Society, 2012, 134(4): 2208-2215.
[21] ALLINGTON R D, ATTWOOD D, HAMERTON I, et al. A model of the surface of oxidatively treated carbon fibre based on calculations of adsorption interactions with small molecules[J]. Composites Part A: Applied Science and Manufacturing, 1998, 29(9/10): 1283-1290.
[22] JIAO S P, XU Z P. Selective gas diffusion in graphene oxides membranes: a molecular dynamics simulations study[J]. ACS Applied Materials & Interfaces, 2015, 7(17): 9052-9059.
[23] LU C, LU Z Y, LI Z J, et al. Effect of graphene oxide on the mechanical behavior of strain hardening cementitious composites[J]. Construction and Building Materials, 2016, 120: 457-464.
[24] WANG P, QIAO G, HOU D S, et al. Functionalization enhancement interfacial bonding strength between graphene sheets and calcium silicate hydrate: insights from molecular dynamics simulation[J]. Construction and Building Materials, 2020, 261: 120500.
[25] SHAHRIYARI R, KHOSRAVI A, AHMADZADEH A. Nanoscale simulation of Na-Montmorillonite hydrate under basin conditions, application of CLAYFF force field in parallel GCMC[J]. Molecular Physics, 2013, 111(20): 3156-3167.
[26] KUNDALWAL S, KUMAR S. Multiscale modeling of stress transfer in continuous microscale fiber reinforced composites with nano-engineered interphase[J]. Mechanics of Materials, 2016, 102: 117-131.
[27] KUNDALWAL S, MEGUID S. Multiscale modeling of regularly staggered carbon fibers embedded in nano-reinforced composites[J]. European Journal of Mechanics-A Solids, 2017, 64: 69-84.
[28] HOU D S, YANG Q R, JIN Z Q, et al. Enhancing interfacial bonding between epoxy and CSH using graphene oxide: an atomistic investigation[J]. Applied Surface Science, 2021, 568: 150896.
[29] ALLEN M P, TILDESLEY D J. Computer simulation of liquids[M]. New York: Oxford University Press, 2017.
[30] LU Z, YU J, YAO J, et al. Experimental and molecular modeling of polyethylene fiber/cement interface strengthened by graphene oxide[J]. Cement and Concrete Composites, 2020(112): 103676.
[31] LI X Y, LU Z Y, CHUAH S, et al. Effects of graphene oxide aggregates on hydration degree, sorptivity, and tensile splitting strength of cement paste[J]. Composites Part A: Applied Science and Manufacturing, 2017, 100: 1-8.