Effects of temperature on ion transport in C–A–S–H gel nanopores: insights from molecular dynamics simulations
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OpenAlex topics: Nanopore and Nanochannel Transport Studies · Graphene research and applications · Fuel Cells and Related Materials
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References (40)
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1. Kuliffayová M, Krajči L, Janotka I, Šmatko V (2012) Thermal behaviour and characterization of cement composites with burnt kaolin sand. J Therm Anal Calorim 108:425–432. https://doi.org/10.1007/s10973-011-1964-010.1007/s10973-011-1964-0 ↗
2. Ma H, Li Z (2013) Realistic pore structure of Portland cement paste: experimental study and numerical simulation. Comput Concr 11:317–336. https://doi.org/10.12989/cac.2013.11.4.31710.12989/cac.2013.11.4.317 ↗
3. Bordello HN, Aldridge LP, Desmedt A (2006) Water dynamics in hardened ordinary portland cement paste or concrete: from quasielastic neutron scattering. J Phys Chem B 110:17966–17976. https://doi.org/10.1021/jp062922f10.1021/jp062922f ↗
4. Neville A (1995) Chloride attack of reinforced concrete: an overview. Mater Struct 28:63–70. https://doi.org/10.1007/BF0247317210.1007/BF02473172 ↗
5. Feng P, Garboczi EJ, Miao C, Bullard JW (2015) Microstructural origins of cement paste degradation by external sulfate attack. Constr Build Mater 96:391–403. https://doi.org/10.1016/j.conbuildmat.2015.07.18610.1016/j.conbuildmat.2015.07.186 ↗
6. Lothenbach B, Scrivener K, Hooton RD (2011) Supplementary cementitious materials. Cem Concr Res 41:1244–1256. https://doi.org/10.1016/j.cemconres.2010.12.00110.1016/j.cemconres.2010.12.001 ↗
7. Pardal X, Pochard I, Nonat A (2009) Experimental study of Si-Al substitution in calcium-silicate-hydrate (C-S-H) prepared under equilibrium conditions. Cem Concr Res 39:637–643. https://doi.org/10.1016/j.cemconres.2009.05.00110.1016/j.cemconres.2009.05.001 ↗
8. Gartner E, Hirao H (2015) A review of alternative approaches to the reduction of CO2 emissions associated with the manufacture of the binder phase in concrete. Cem Concr Res 78:126–142. https://doi.org/10.1016/j.cemconres.2015.04.01210.1016/j.cemconres.2015.04.012 ↗
9. Yang CC, Weng SH (2011) Effect of 95 °c temperature on the chloride-migration of concrete using electrical field. Mater Chem Phys 125:876–882. https://doi.org/10.1016/j.matchemphys.2010.09.02610.1016/j.matchemphys.2010.09.026 ↗
10. Touil B, Ghomari F, Bezzar A et al (2017) Effect of temperature on chloride diffusion in saturated concrete. ACI Mater J 114:713–721. https://doi.org/10.14359/5168892910.14359/51688929 ↗
11. Shao W, Li J, Liu Y (2016) Influence of exposure temperature on chloride diffusion into RC pipe piles exposed to atmospheric corrosion. J Mater Civ Eng 28:04016002. https://doi.org/10.1061/(asce)mt.1943-5533.000148910.1061/(asce)mt.1943-5533.0001489 ↗
12. Santhanam M, Cohen MD, Olek J (2002) Modeling the effects of solution temperature and concentration during sulfate attack on cement mortars. Cem Concr Res 32:585–592. https://doi.org/10.1016/S0008-8846(01)00727-X10.1016/S0008-8846(01)00727-X ↗
13. Xia J, Liu Q, Mao J et al (2018) Effect of environmental temperature on efficiency of electrochemical chloride removal from concrete. Constr Build Mater 193:189–195. https://doi.org/10.1016/j.conbuildmat.2018.10.18710.1016/j.conbuildmat.2018.10.187 ↗
14. Skaropoulou A, Kakali G, Tsivilis S (2012) Thaumasite form of sulfate attack in limestone cement concrete: the effect of cement composition, sand type and exposure temperature. Constr Build Mater 36:527–533. https://doi.org/10.1016/j.conbuildmat.2012.06.04810.1016/j.conbuildmat.2012.06.048 ↗
15. Aköz F, Türker F, Koral S, Yüzer N (1999) Effects of raised temperature of sulfate solutions on the sulfate resistance of mortars with and without silica fume. Cem Concr Res 29:537–544. https://doi.org/10.1016/S0008-8846(98)00251-810.1016/S0008-8846(98)00251-8 ↗
16. Tu YM, Wen RJ, Yu Q et al (2021) Molecular dynamics study on coupled ion transport in aluminum-doped cement-based materials. Constr Build Mater 295:123645. https://doi.org/10.1016/j.conbuildmat.2021.12364510.1016/j.conbuildmat.2021.123645 ↗
17. Hou DS, Jia Y, Yu J et al (2018) Transport properties of sulfate and chloride ions confined between calcium silicate hydrate surfaces: a molecular dynamics study. J Phys Chem C 122:28021–28032. https://doi.org/10.1021/acs.jpcc.8b0748410.1021/acs.jpcc.8b07484 ↗
18. Sun D, Wang Y, Ma W et al (2021) C−S−H gel structure and water molecules behaviors under different chemical environments in a range of temperatures. Mater Today Commun 26. https://doi.org/10.1016/j.mtcomm.2020.10186610.1016/j.mtcomm.2020.101866 ↗
19. Zehtab B, Tarighat A (2018) Molecular dynamics simulation to assess the effect of temperature on diffusion coefficients of different ions and water molecules in C-S-H. Mech Time-Dependent Mater 22:483–497. https://doi.org/10.1007/s11043-017-9368-610.1007/s11043-017-9368-6 ↗
20. Wang F, Zhang Y, Jiang J et al (2020) Effect of temperature on the capillary transport of sodium sulfate solution in calcium silicate hydrate nanopore: a molecular dynamics study. Constr Build Mater 231. https://doi.org/10.1016/j.conbuildmat.2019.11711110.1016/j.conbuildmat.2019.117111 ↗
21. Hamid SA (1981) The crystal structure of the 11 Å natural tobermorite Ca2.25[Si3O7.5(OH)1.5]·1H2O. Zeitschrift fur Krist 154:189–198
22. Bonaccorsi E, Merlino S, Taylor HFW (2004) The crystal structure of jennite, Ca9Si6O 18(OH)6·8H2O. Cem Concr Res 34:1481–1488. https://doi.org/10.1016/j.cemconres.2003.12.03310.1016/j.cemconres.2003.12.033 ↗
23. Taylor HFW (1986) Proposed structure for calcium silicate hydrate gel. J Am Ceram Soc 69:464–467. https://doi.org/10.1111/j.1151-2916.1986.tb07446.x10.1111/j.1151-2916.1986.tb07446.x ↗
24. Cong X, James Kirkpatrick R (1996) 29Si MAS NMR study of the structure of calcium silicate hydrate. Adv Cem Based Mater 3:144–156. https://doi.org/10.1016/s1065-7355(96)90046-210.1016/s1065-7355(96)90046-2 ↗
25. Pellenq RJM, Kushima A, Shahsavari R et al (2009) A realistic molecular model of cement hydrates. Proc Natl Acad Sci U S A 106:16102–16107. https://doi.org/10.1073/pnas.090218010610.1073/pnas.0902180106 ↗
26. Ayuela A, Dolado JS, Campillo I et al (2007) Silicate chain formation in the nanostructure of cement-based materials. J Chem Phys 127. https://doi.org/10.1063/1.279617110.1063/1.2796171 ↗
27. Richardson IG (1999) Nature of C-S-H in hardened cements. Cem Concr Res 29:1131–1147. https://doi.org/10.1016/S0008-8846(99)00168-410.1016/S0008-8846(99)00168-4 ↗
28. Manzano H, Dolado JS, Ayuela A (2009) Aluminum incorporation to dreierketten silicate chains. J Phys Chem B 113:2832–2839. https://doi.org/10.1021/jp804867u10.1021/jp804867u ↗
29. Myers RJ, Bernal SA, San Nicolas R, Provis JL (2013) Generalized structural description of calcium-sodium aluminosilicate hydrate gels: the cross-linked substituted tobermorite model. Langmuir 29:5294–5306. https://doi.org/10.1021/la400047310.1021/la4000473 ↗
30. Myers RJ, L’Hôpital E, Provis JL, Lothenbach B (2015) Effect of temperature and aluminium on calcium (alumino)silicate hydrate chemistry under equilibrium conditions. Cem Concr Res 68:83–93. https://doi.org/10.1016/j.cemconres.2014.10.01510.1016/j.cemconres.2014.10.015 ↗
31. Tang S, Hubao A, Chen J et al (2019) The interactions between water molecules and C-S-H surfaces in loads-induced nanopores: a molecular dynamics study. Appl Surf Sci 496:143744. https://doi.org/10.1016/j.apsusc.2019.14374410.1016/j.apsusc.2019.143744 ↗
32. Cygan RT, Liang JJ, Kalinichev AG (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J Phys Chem B 108:1255–1266. https://doi.org/10.1021/jp036328710.1021/jp0363287 ↗
33. Cygan RT, Greathouse JA, Heinz H, Kalinichev AG (2009) Molecular models and simulations of layered materials. J Mater Chem 19:2470–2481. https://doi.org/10.1039/b819076c10.1039/b819076c ↗
34. Mishra RK, Mohamed AK, Geissbühler D et al (2017) cemff: A force field database for cementitious materials including validations, applications and opportunities. Cem Concr Res 102:68–89. https://doi.org/10.1016/j.cemconres.2017.09.00310.1016/j.cemconres.2017.09.003 ↗
35. Plimpton S (1995) Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 117:1–1910.1006/jcph.1995.1039 ↗
36. Hoover WG (1985) Canonical dynamics: Equilibrium phase-space distributions. Phys Rev A 31:253–257. https://doi.org/10.1007/BF0041995210.1007/BF00419952 ↗
37. Verlet L (1967) Computer “Experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones Molecules. Phys Rev 159:. https://doi.org/10.1088/0022-3727/9/2/00810.1088/0022-3727/9/2/008 ↗
38. Hou DS, Li T (2018) Influence of aluminates on the structure and dynamics of water and ions in the nanometer channel of calcium silicate hydrate (C-S-H) gel. Phys Chem Chem Phys 20:2373–2387. https://doi.org/10.1039/c7cp06985e10.1039/c7cp06985e ↗
39. Pálinkás G, Radnai T, Hajdu F (1980) X-ray study of aqueous alkali chloride solutions. Z Naturforsch 35a:107–11410.1515/zna-1980-0121 ↗
40. Ohtomo N, Arakawa K (1980) Neutron diffraction study of aqueous ionic solutions. II. Aqueous solutions of sodium chloride and potassium chloride. Bull Chem Soc Jpn 53:1789–179410.1246/bcsj.53.1789 ↗