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Shengwen TANG

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Journal of Zhejiang University SCIENCE A 2024 Vol.25 No.2 P.97-115

http://doi.org/10.1631/jzus.A2300476


Stress relaxation properties of calcium silicate hydrate: a molecular dynamics study


Author(s):  Zhicheng GENG, Shengwen TANG, Yang WANG, Hubao A, Zhen HE, Kai WU, Lei WANG

Affiliation(s):  State Key Laboratory of Water Resources Engineering and Management, Wuhan University, Wuhan 430072, China; more

Corresponding email(s):   tangsw@whu.edu.cn

Key Words:  Calcium silicate hydrate (C-S-H), Stress relaxation, Ca/Si ratio, Temperature, Water content, Atomic simulation


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Zhicheng GENG, Shengwen TANG, Yang WANG, Hubao A, Zhen HE, Kai WU, Lei WANG. Stress relaxation properties of calcium silicate hydrate: a molecular dynamics study[J]. Journal of Zhejiang University Science A, 2024, 25(2): 97-115.

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Abstract: 
The time-dependent viscoelastic response of cement-based materials to applied deformation is far from fully understood at the atomic level. calcium silicate hydrate (C-S-H), the main hydration product of Portland cement, is responsible for the viscoelastic mechanism of cement-based materials. In this study, a molecular model of C-S-H was developed to explain the stress relaxation characteristics of C-S-H at different initial deformation states, ca/Si ratios, temperatures, and water contents, which cannot be accessed experimentally. The stress relaxation of C-S-H occurs regardless of whether it is subjected to initial shear, tensile, or compressive deformation, and shows a heterogeneous characteristic. Water plays a crucial role in the stress relaxation process. A large ca/Si ratio and high temperature reduce the cohesion between the calcium-silicate layer and the interlayer region, and the viscosity of the interlayer region, thereby accelerating the stress relaxation of C-S-H. The effect of the hydrogen bond network and the morphology of C-S-H on the evolution of the stress relaxation characteristics of C-S-H at different water contents was elucidated by nonaffine mean squared displacement. Our results shed light on the stress relaxation characteristics of C-S-H from a microscopic perspective, bridging the gap between the microscopic phenomena and the underlying atomic-level mechanisms.

水化矽酸鈣應力松弛特性的分(fēn)子動力學研究

作者:耿志(zhì)成1,湯盛文1,2,汪洋1,阿胡寶1,何真1,吳凱2,王磊3
機構:1武漢大(dà)學,水資(zī)源工(gōng)程與調度全國重點實驗室,中(zhōng)國武漢,430072;2同濟大(dà)學,先進土木工(gōng)程材料教育部重點實驗室,中(zhōng)國上海,200092;3西安建築科技大(dà)學,材料科學與工(gōng)程學院,中(zhōng)國西安,710055
目的:水化矽酸鈣(C-S-H)是波特蘭水泥的主要水化産物(wù),是影響水泥基材料粘彈性機制的主要成分(fēn)之一(yī)。然而,人們還未能在原子層面上完全理解水泥基材料在外(wài)加變形作用下(xià)随時間變化的粘彈性響應。本文旨在通過建立不同鈣矽比的C-S-H模型,以分(fēn)子動力學模拟的方式系統研究不同因素對水化矽酸鈣應力松弛性能的影響。
創新點:1.基于分(fēn)子動力學模拟,獲得C-S-H的應力松弛特性;2.研究應變狀态、鈣矽比和内部水含量對C-S-H應力松弛的影響,揭示其在應力松弛過程中(zhōng)所涉及的内部結構及能量變化。
方法:1.通過各原子基團的均方位移在應力松弛過程中(zhōng)考慮C-S-H層間區域的粘度變化;2.基于時間相關函數,在不同應變狀态、鈣矽比以及溫度的條件下(xià)研究C-S-H層間區域涉及到的化學鍵斷裂與重組;3.闡明氫鍵網絡和C-S-H形态對不同含水量下(xià)C-S-H應力松弛特性演變的影響。
結論:1.在不同的初始變形條件下(xià),C-S-H應力松弛響應均會發生(shēng),并顯示出非均質特征;2.鈣矽比的增大(dà)以及溫度的提高會導緻水分(fēn)子、羟基和層間鈣原子的運動加快,從而引起C-S-H層間區域的粘度降低,進而導緻C-S-H的初始應力及殘餘應力降低;3.由于水分(fēn)子會影響C-S-H的形貌以及層間氫鍵網絡,所以C-S-H在不同水含量時展現出不同的應力松弛特性。

關鍵詞:水化矽酸鈣;應力松弛;鈣矽比;溫度;水含量;原子模拟

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article

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