不同钙硅比水化硅酸钙力学性能的分子动力学模拟*

doi:10.11896/j.issn.1005-023X.2017.020.032

《材料导报》期刊社

2017, Vol. 31

Issue (20): 158-163 https://doi.org/10.11896/j.issn.1005-023X.2017.020.032

计算模拟

不同钙硅比水化硅酸钙力学性能的分子动力学模拟^*

林伟辉¹, 付甲², 王志华¹, 辛浩¹

1 太原理工大学应用力学与生物医学工程研究所,材料强度与结构冲击山西省重点实验室,太原 030024;
2 法国国立应用科学学院土木工程与机械工程实验室,雷恩 35708

Molecular Dynamics Simulations of Mechanical Properties of C-S-H Structures with Varying Calcium-to-Silicon Ratios

LIN Weihui¹, FU Jia², WANG Zhihua¹, XIN Hao¹

1 Shanxi Key Lab. of Material Strength & Structural Impact, Institute of Applied Mechanics and Biomedical Engineering, Taiyuan University of Technology, Taiyuan 030024;
2 Laboratoire de Génie Civil et Génie Mécanique, INSA de Rennes, Rennes 35708

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摘要基于Pellenq等的建模思路,构造了不同钙硅比(C/S)的水化硅酸钙(C-S-H)原子模型,采用分子动力学方法模拟了C-S-H在轴向拉伸载荷作用下的力学性能。重点比较分析了不同钙硅比的C-S-H在无水及含水情况下的拉伸应力-应变曲线。模拟结果表明:(1)与钙硅比为1.0的情况相比,钙硅比大于1.0时C-S-H结构的抗拉强度显著下降;(2)钙硅比大于1.0时,钙氧间的相互作用在承受载荷方面起重要作用,有效弥补了结构中因SiO₂基团缺失引起的缺陷,使得C-S-H的强度下降程度趋缓;(3)当应变达到一定程度时,水分子能够切断钙氧间的相互作用,使得C-S-H结构的强度进一步降低甚至引起断裂失效。

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	林伟辉
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关键词: 分子动力学水化硅酸钙钙硅比力学性能

Abstract: The atomic structures of calcium silicate hydrate (C-S-H) with varying calcium-to-silicon (C/S) ratios were constructed by the cCSH models of Pellenq et al., and the mechanical properties of C-S-H structures under tensile loading were investigated using molecular dynamics (MD) method. The results from the molecular dynamics simulations showed that the tensile strength was decreased significantly when the C/S ratio was greater than 1.0, compared to the case of C/S=1.0. The interaction between calcium atoms and oxygen atoms played an important role under loading, which made up the shortfall caused by the lack of SiO₂, and the decrease of the strength of C-S-H in the case of C/S>1.0 became slow. The water molecules helped to cut off the interaction between calcium atoms and oxygen atoms at a certain deformation degree, which reduced the strength of C-S-H till to the failure mode.

Key words: molecular dynamics calcium silicate hydrate calcium-to-silicon ratio mechanical properties

出版日期: 2017-10-25 发布日期: 2018-05-05

ZTFLH:	O561.2
	O341

基金资助: *国家自然科学基金(11390362;11402164);山西省基础研究计划(2015021024);NSFC-广东联合基金超级计算科学应用研究专项资助及国家超级计算广州中心资助

作者简介: 林伟辉:男,1991年生,硕士研究生,研究方向为分子动力学模拟 E-mail:lwhtyut@163.com 辛浩:通讯作者,男,1982年生,博士,讲师,硕士研究生导师,研究方向为微纳米力学 E-mail:xinhao@tyut.edu.cn

引用本文:

林伟辉, 付甲, 王志华, 辛浩. 不同钙硅比水化硅酸钙力学性能的分子动力学模拟^*[J]. 《材料导报》期刊社, 2017, 31(20): 158-163.
LIN Weihui, FU Jia, WANG Zhihua, XIN Hao. Molecular Dynamics Simulations of Mechanical Properties of C-S-H Structures with Varying Calcium-to-Silicon Ratios. Materials Reports, 2017, 31(20): 158-163.

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http://www.mater-rep.com/CN/10.11896/j.issn.1005-023X.2017.020.032 或 http://www.mater-rep.com/CN/Y2017/V31/I20/158

1 Ye Jiayuan, Zhang Wensheng, Wang Hongxia, et al. Structure of calcium silicate hydrate Ca₄Si₆O₁₄-(OH)₄·2H₂O simulated by the molecular dynamics[J]. J Chin Ceram Soc, 2010,38(12):2346(in Chinese).
叶家元,张文生,王宏霞,等.分子动力学模拟水化硅酸钙 Ca₄Si₆O₁₄-(OH)₄·2H₂O的结构[J]. 硅酸盐学报, 2010,38(12):2346.
2 Hamid S A. The crystal structure of the 11Å natural tobermorite Ca_2.25[Si₃O_7.5(OH)_1.5]·1H₂O [J]. Zeitschrift fur Kristallographie, 1981,154(3-4):189.
3 Murray S J, Subramani V J, Selvam R P, et al. Molecular dynamics to understand the mechanical behavior of cement paste[J]. Transportation Res Record J Transportation Res Board, 2010,2142(2142):75.
4 D′espinose De La Caillerie J, Lequeux N. Lecture on the structure of CSH, AFm and AFt phases[J]. Physique, Chimie et Mécanique des Matériaux Cimentaire, 2008,106(38):16102.
5 Allen A J, Thomas J J, Jennings H M. Composition and density of nanoscale calcium-silicate-hydrate in cement[J]. Nat Mater, 2007,6(4):311.
6 Pellenq R J, Kushima A, Shahsavari R, et al. A realistic molecular model of cement hydrates[J]. PNAS, 2009,106(38):16102.
7 Abdolhosseini Qomi M J, Krakowiak K J, Bauchy M, et al. Combinatorial molecular optimization of cement hydrates[J]. Nat Commun, 2014,5(4960):4960.
8 Manzano H, Moeini S, Marinelli F, et al. Confined water dissociation in microporous defective silicates:Mechanism, dipole distribution, and impact on substrate properties[J]. J Am Chem Soc, 2012,134(4):2208.
9 Cygan R T, Liang J J, Kalinichev A G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field[J]. J Phys Chem B, 2004,108(4):1255.
10Hou D, Zhu Y, Lu Y, et al. Mechanical properties of calcium silicate hydrate (C-S-H) at nano-scale:A molecular dynamics study[J]. Mater Chem Phys, 2014,146(3):503.
11Shahsavari R, Pellenq J M, Ulm F J. Empirical force fields for complex hydrated calcio-silicate layered materials[J]. Phys Chem Chem Phys, 2010,13(3):1002.12Hou D, Ma H, Zhu Y, et al. Calcium silicate hydrate from dry to saturated state:Structure, dynamics and mechanical properties[J]. Acta Mater, 2014,67(15):81.
13Hou D, Zhao T, Wang P, et al. Molecular dynamics study on the mode I fracture of calcium silicate hydrate under tensile loading[J]. Eng Fracture Mech, 2014,131:557.
14Janakiram Subramani V, Murray S, Panneer Selvam R, et al. Atomic structure of calcium silicate hydrates using Molecular Mechanics[C] ∥ Transportation Research Board 88th Annual Mee-ting. Washington D.C.,2009
15Klessig R, Polak E. Efficient implementations of the polak-ribière conjugate gradient algorithm[J]. SIAM J Control, 1972,10(3):524.
16Berendsen H, Grigera J, Straatsma T. The missing term in effective pair potentials[J]. J Phys Chem, 1987,91(24):6269.
17Plimpton S. Fast parallel algorithms for short-range molecular dynamics[J]. J Comput Phys, 1995,117(1):1.
18Taylor H F W. Cement chemistry[J]. 2nd Edition. London:Tho-mas Telford,2007.
19Hewlett P. Lea′s chemistry of cement and concrete[M].4th Edition.Oxford: Elsevier Butterworth-Heinemann, 2003.

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