Insights at the neutron irradiation-induced structural homogenization effect of calcium silicate hydrates and degradation mechanism of mechanical properties: a molecular dynamics study

References

• Fillmore DL. Literature review of the effects of radiation and temperature on the aging of concrete. Idaho National Engineering and Environmental Laboratory. 2004.
   Google Scholar
• Le Pape Y, Field KG, Remec I. Radiation effects in concrete for nuclear power plants, part II: perspective from micromechanical modeling. Nucl Eng Des. 2015;282:144–157.
   Web of Science ®Google Scholar
• Glasser FP. Progress in the immobilization of radioactive wastes in cement. Cem Concr Res. 1992;22(2–3):201–216.
   Web of Science ®Google Scholar
• Duque-Redondo E, Yamada K, Manzano H. Cs retention and diffusion in C-S-H at different Ca/Si ratio. Cem Concr Res. 2021;140:106294.
   Web of Science ®Google Scholar
• Rosseel TM, Maruyama I, Le Pape Y, et al. Review of the current state of knowledge on the effects of radiation on concrete. ACT. 2016;14(7):368–383.
   Google Scholar
• Kumar Mehta P, Monteiro PJM. Concrete: Microstructure, properties, and materials. 4th ed. McGraw-Hil, NY 10019, 2014.
   Google Scholar
• Monteiro PJM, Miller SA, Horvath A. Towards sustainable concrete. Nature Mater. 2017;16(7):698–699.
   PubMed Web of Science ®Google Scholar
• Elleuch LP, Dubois F, Rappeneau J. Effects of neutron radiation on special concretes and their components. In: American Concrete Institute, ACI Special Publication, 1972.
   Google Scholar
• Maruyama I, Kontani O, Ishizawa A, et al. Development of system for evaluating concrete strength deterioration due to radiation and resultant heat. Proceedings of 3rd International Conference on NPP Life Management for Long Term Operations, IAEA-CN-194-096, Salt Lake City, May 2012.
   Google Scholar
• Hsiao YH, Wang B, la Plante EC, et al. The effect of irradiation on the atomic structure and chemical durability of calcite and dolomite. Npj Mater Degrad. 2019;3(1):2–9.
   Google Scholar
• Łowińska-Kluge A, Piszora P. Effect of gamma irradiation on cement composites observed with XRD and SEM methods in the range of radiation dose 0-1409 MGy. Acta Phys Pol A. 2008;114(2):399–411.
   Web of Science ®Google Scholar
• Kontani O, Sawada S, Maruyama I, et al. Evaluation of irradiation effects on concrete structure-gamma-ray irradiation tests on cement paste. In: American Society of Mechanical Engineers, Power Division (Publication) Power, 2013.
   Google Scholar
• Bouniol P, Aspart A. Disappearance of oxygen in concrete under irradiation: the role of peroxides in radiolysis. Cem Concr Res. 1998;28(11):1669–1681.
   Web of Science ®Google Scholar
• Gray BS. The effects of reactor radiation on cements and concrete. 1971.
   Google Scholar
• Primak W, Fuchs LH, Day P. Effects of nuclear reactor exposure on some properties of vitreous silica and quartz. J Am Ceram Soc. 1955;38(4):135–139.
   Web of Science ®Google Scholar
• Richardson IG. The calcium silicate hydrates. Cem Concr Res. 2008;38(2):137–158.
   Web of Science ®Google Scholar
• Zhou Y, Hou D, Jiang J, et al. Chloride ions transport and adsorption in the nano-pores of silicate calcium hydrate: experimental and molecular dynamics studies. Constr Build Mater. 2016;126:991–1001.
   Web of Science ®Google Scholar
• Allen AJ, Thomas JJ, Jennings HM. Composition and density of nanoscale calcium-silicate-hydrate in cement. Nature Mater. 2007;6(4):311–316.
   PubMed Web of Science ®Google Scholar
• Zhou Y, Hou D, Manzano H, et al. Interfacial connection mechanisms in Calcium-Silicate-Hydrates/polymer nanocomposites: a molecular dynamics study. ACS Appl Mater Interf. 2017;9:41014–41025.
   PubMed Web of Science ®Google Scholar
• Mishra RK, Mohamed AK, Geissbühler D, et al. Cemff: a force field database for cementitious materials including validations, applications and opportunities. Cem Concr Res. 2017;102:68–89.
   Web of Science ®Google Scholar
• Zhou Y, Zheng H, Li W, et al. A deep learning potential applied in tobermorite phases and extended to calcium silicate hydrates. Cem Concr Res. 2022;152:106685.
   Web of Science ®Google Scholar
• Zhou Y, Huang J, Yang X, et al. Enhancing the PVA fiber-matrix interface properties in ultra high performance concrete: an experimental and molecular dynamics study. Constr Build Mater. 2021;285:122862.
   Web of Science ®Google Scholar
• Pellenq RJM, Kushima A, Shahsavari R, et al. A realistic molecular model of cement hydrates. PNAS. 2009;106:16102–16107.
   PubMed Web of Science ®Google Scholar
• Manzano H, Masoero E, Lopez-Arbeloa I, et al. Shear deformations in calcium silicate hydrates. Soft Matter. 2013;9(30):7333.
   Web of Science ®Google Scholar
• Manzano H, Dolado JS, Ayuela A. Elastic properties of the main species present in Portland cement pastes. Acta Mater. 2009;57(5):1666–1674.
   Web of Science ®Google Scholar
• Zhou Y, Orozco CA, Duque-Redondo E, et al. Modification of poly(ethylene glycol) on the microstructure and mechanical properties of calcium silicate hydrates. Cem Concr Res. 2019;115:20–30.
   Web of Science ®Google Scholar
• Zhou Y, Tang L, Liu J, et al. Interaction mechanisms between organic and inorganic phases in calcium silicate hydrates/poly(vinyl alcohol) composites. Cem Concr Res. 2019;125:105891.
   Web of Science ®Google Scholar
• Yu J, Zheng H, Hou D, et al. Silane coupling agent modification treatment to improve the properties of rubber-cement composites. ACS Sustain Chem Eng. 2021;9(38):12899–12911.
   Web of Science ®Google Scholar
• Abdolhosseini Qomi MJ, Krakowiak KJ, Bauchy M, et al. Combinatorial molecular optimization of cement hydrates. Nat Commun. 2014;5(1):4960.
   PubMedGoogle Scholar
• Geng G, Myers RJ, Li J, et al. Aluminum-induced dreierketten chain cross-links increase the mechanical properties of nanocrystalline calcium aluminosilicate hydrate. Sci Rep. 2017;7:44032.
   PubMed Web of Science ®Google Scholar
• Peng Q, Meng F, Yang Y, et al. Shockwave generates <100> dislocation loops in BCC iron. Nat Commun. 2018;9,4880.
   Web of Science ®Google Scholar
• Wang B, Krishnan NMA, Yu Y, et al. Irradiation-induced topological transition in SiO2: structural signature of networks’ rigidity. J Non-Cryst Solids. 2017;463:25–30.
   Web of Science ®Google Scholar
• Wang B, Yu Y, Pignatelli I, et al. Nature of radiation-induced defects in quartz. J Chem Phys. 2015;143:024505.
   PubMed Web of Science ®Google Scholar
• Krishnan NMA, Wang B, Sant G, et al. Revealing the effect of irradiation on cement hydrates: evidence of a topological self-organization. ACS Appl Mater Interf. 2017;9: 32377−32385 .
   PubMed Web of Science ®Google Scholar
• Senftle TP, Hong S, Islam MM, et al. The ReaxFF reactive force-field: development, applications and future directions. Npj Comput Mater. 2016;2(1):15011.
   Google Scholar
• Zhou Y, Hou D, Geng G, et al. Insights into the interfacial strengthening mechanisms of calcium-silicate-hydrate/polymer nanocomposites. Phys Chem Chem Phys. 2018;20(12):8247–8266.
   PubMed Web of Science ®Google Scholar
• Manzano H, Moeini S, Marinelli F, et al. Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties. J Am Chem Soc. 2012;134(4):2208–2215.
   PubMed Web of Science ®Google Scholar
• Fogarty JC, Aktulga HM, Grama AY, et al. A reactive molecular dynamics simulation of the silica-water interface. J Chem Phys. 2010;132:174704.
   PubMed Web of Science ®Google Scholar
• Manzano H, Pellenq RJM, Ulm FJ, et al. Hydration of calcium oxide surface predicted by reactive force field molecular dynamics. Langmuir. 2012;28(9):4187–4197.
   PubMed Web of Science ®Google Scholar
• Love CA, Richardson IG, Brough AR. Composition and structure of C-S-H in white Portland cement-20% metakaolin pastes hydrated at 25 °C. Cem Concr Res. 2007;37(2):109–117.
   Web of Science ®Google Scholar
• Taylor R, Richardson IG, Brydson RMD. Composition and microstructure of 20-year-old ordinary Portland cement-ground granulated blast-furnace slag blends containing 0 to 100% slag. Cem Concr Res. 2010;40(7):971–983.
   Web of Science ®Google Scholar
• Merlin F, Lombois H, Joly S, et al. Cement-polymer and clay-polymer nano- and meso-composites: Spotting the difference. J Mater Chem. 2002;12:3308–3315.
   Web of Science ®Google Scholar
• Damidot D, Nonat A, Barret P, et al. C3S hydration in diluted and stirred suspensions: (III) NMR study of C-S-H precipitated during the two kinetic steps. Adv Cem Res. 1995;7(25):1–8.
   Google Scholar
• L’Hôpital E, Lothenbach B, Kulik DA, et al. Influence of calcium to silica ratio on aluminium uptake in calcium silicate hydrate. Cem Concr Res. 2016;85:111–121.
   Web of Science ®Google Scholar
• Matsuyama H, Young JF. Synthesis of calcium silicate hydrate/polymer complexes: Part I. Anionic and nonionic polymers. J Mater Res. 1999;14(8):3379–3388.
   Web of Science ®Google Scholar
• Matsuyama H, Young JF. Synthesis of calcium silicate hydrate/polymer complexes: Part II. Cationic polymers and complex formation with different polymers. J Mater Res. 1999;14(8):3389–3396.
   Web of Science ®Google Scholar
• Hamid SA. The crystal structure of the 11 Ǻ natural tobermorite Ca2.25[Si3O7.5(OH)1.5]1H2O. Zeitschrift Fur Kristallog New Crystal Struct. 1981;154:189-198.
   Google Scholar
• Birch F. Elasticity and constitution of the earth’s interior. J Geophys Res. 1952;57(2):227–286.
   Web of Science ®Google Scholar
• Cong X, Kirkpatrick RJ. 29Si MAS NMR study of the structure of calcium silicate hydrate. Adv Cem Based Mater. 1996;3(3-4):144–156.
   Google Scholar
• Field KG, Remec I, Le Pape Y. Radiation effects in concrete for nuclear power plants – Part I: quantification of radiation exposure and radiation effects. Nucl Eng Des. 2015;282:126–143.
   Web of Science ®Google Scholar
• Hou D, Zhao T, Ma H, et al. Reactive molecular simulation on water confined in the nanopores of the calcium silicate hydrate gel: structure, reactivity, and mechanical properties. J Phys Chem C. 2015;119:1346–1358.
   Web of Science ®Google Scholar
• Zhou Y, Zheng H, Qiu Y, et al. A molecular dynamics study on the structure, interfaces, mechanical properties, and mechanisms of a calcium silicate hydrate/2D-Silica nanocomposite. Front Mater. 2020;7:127.
   Web of Science ®Google Scholar
• Oh JE, Clark SM, Monteiro PJM. Does the Al substitution in C-S-H(I) change its mechanical property. Cem Concr Res. 2011;41(1):102–106.
   Web of Science ®Google Scholar
• Oh JE, Clark SM, Wenk HR, et al. Experimental determination of bulk modulus of 14 Å tobermorite using high pressure synchrotron X-ray diffraction. Cem Concr Res. 2012;42(2):397–403.
   Web of Science ®Google Scholar