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Effects of temperature on ion transport in C–A–S–H gel nanopores: insights from molecular dynamics simulations

Wen, Rongjia (author)
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, 211189, Nanjing, People’s Republic of China
Chen, Yanqiu (author)
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, 211189, Nanjing, People’s Republic of China
Guo, Tong (author)
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, 211189, Nanjing, People’s Republic of China
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Yuan, Lei (author)
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, 211189, Nanjing, People’s Republic of China
Wang, Tongfang (author)
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, 211189, Nanjing, People’s Republic of China
Yu, Qian (author)
Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, 211189, Nanjing, People’s Republic of China
Tu, Yongming (author)
Luleå tekniska universitet,Byggkonstruktion och brand,Key Laboratory of Concrete and Prestressed Concrete Structures of Ministry of Education, National Engineering Research Center for Prestressing Technology, School of Civil Engineering, Southeast University, 211189, Nanjing, People’s Republic of China
Sas, Gabriel (author)
Luleå tekniska universitet,Byggkonstruktion och brand,SINTEF Narvik AS, 8517, Narvik, Norway
Elfgren, Lennart, Senior Professor, 1942- (author)
Luleå tekniska universitet,Byggkonstruktion och brand
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 (creator_code:org_t)
2022-10-12
2022
English.
In: Journal of Materials Science. - : Springer Nature. - 0022-2461 .- 1573-4803. ; 57:39, s. 18437-18455
Related links:
https://urn.kb.se/re...
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https://doi.org/10.1...
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • In this paper, molecular dynamics simulations are used to study the effects of temperature on the transport of chloride and sulfate in the nanopores of aluminum-doped cement-based materials (i.e., CASH gels) exposed to aqueous solutions of NaCl and Na2SO4 at 283, 293, 303, 333, and 363 K. It is shown that high temperatures increase the initial transport rates of water molecules and ions while weakening the hydration layer around ions. This increases the probability of ion–ion and ion–substrate contact and thus makes ions more likely to cluster in solution and be captured by the substrate. Both cluster formation and substrate capture can significantly restrict the free movement of ions in solution and thus gradually reduce the ion transport rate. In addition, since sulfate ions have four oxygen atoms that can capture other ions, large ion clusters form more readily in Na2SO4 solution than in NaCl solution. The capture of these large ion clusters at the interface can cause a “necking” phenomenon that hinders the subsequent transport of water molecules and ions into the nanopore. These results provide a nanoscale basis for designing aluminum-doped cement-based materials with enhanced durability at high temperatures.

Subject headings

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Keyword

Byggkonstruktion
Structural Engineering

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