掺铝水泥基材料耦合离子输运的分子动力学研究:浓度的影响

IF 1.4 4区 工程技术 Q3 CONSTRUCTION & BUILDING TECHNOLOGY
Rongjiang Wen, Y. Tu, Tong Guo, Qian Yu, Pan Shi, Yuanhui Ji, Oisik Das, M. Försth, G. Sas, L. Elfgren
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引用次数: 1

摘要

在宏观实验中测定了硫酸盐和氯化物在混凝土试件中的相互抑制作用。较高浓度的硫酸盐对氯化物的迁移有较好的抑制作用,反之亦然。本文通过分子动力学(MD)模拟研究了浓度(0,0.5,1.0mol/L)对掺铝水泥基材料主要水化产物(即硅酸钙-铝水合物(C-A-S-H)凝胶)中混合溶液(NaCl和Na2SO4)传输的影响。硫酸盐被发现可以促进其他离子的聚集,形成离子簇,这可以减少通道入口的有效宽度,并产生“颈缩”效应,从而降低溶液的整体传输速率。随着NaCl浓度的增加,混合溶液中的硫酸根离子可以吸附更多的Na+和Cl+离子,然后形成更大的离子簇来堵塞纳米孔。此外,随着Na2SO4浓度的增加,溶液中存在的硫酸根离子量越高,就有可能形成更多的离子团簇。这些结果可以为宏观实验提供合理的纳米级解释。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular dynamics study on coupled ion transport in aluminium-doped cement-based materials: Effect of concentration
The mutual inhibition effect of transport of sulphate and chloride in concrete specimen was determined in a macroscopic experiment. Higher concentration of sulphate has a better inhibition effect on chloride transport and the opposite is also true. In this paper, molecular dynamics (MD) simulation was performed to explore the effect of concentration (0, 0.5, 1.0 mol/L) on the transport of mixed solutions (NaCl and Na2SO4) in the main hydration products of aluminium-doped cement-based materials (i.e., calcium-aluminium-silicate-hydrate (C-A-S-H) gel). Sulphate was found to promote the aggregation of other ions to form ion clusters, which can reduce the effective width of the channel entrance and create a “necking” effect, thus reducing the overall transport rate of the solution. With the increase of NaCl concentration, sulphate ions in the mixed solution can adsorb more Na+ and Cl+ ions, and then form larger ion clusters to block the nanopores. Moreover, with increasing Na2SO4 concentration, higher amount of sulphate ions existing in the solution makes it possible to form more ion clusters. The results can provide a reasonable nanoscale explanation for macroscopic experiment.
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来源期刊
Advances in Cement Research
Advances in Cement Research 工程技术-材料科学:综合
CiteScore
3.70
自引率
5.00%
发文量
56
审稿时长
3.2 months
期刊介绍: Advances in Cement Research highlights the scientific ideas and innovations within the cutting-edge cement manufacture industry. It is a global journal with a scope encompassing cement manufacture and materials, properties and durability of cementitious materials and systems, hydration, interaction of cement with other materials, analysis and testing, special cements and applications.
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