C−S−H gel structure and water molecules behaviors under different chemical environments in a range of temperatures

Kenai, 2003, Evaluation and repair of Algiers new airport building, Cem. Concr. Compos., 25, 633, 10.1016/S0958-9465(02)00077-X

Perret, 2002, Repair of 130-year old masonry bridge using high-performance cement grout, J. Bridge Eng., 7, 31, 10.1061/(ASCE)1084-0702(2002)7:1(31)

Allen, 2007, Composition and density of nanoscale calcium–silicate–hydrate in cement, Nat. Mater., 6, 311, 10.1038/nmat1871

Merlino, 2001, The real structure of tobermorite 11Å: normal and anomalous forms, OD character and polytypic modifications, Eur. J. Mineral., 13, 577, 10.1127/0935-1221/2001/0013-0577

Pellenq, 2009, A realistic molecular model of cement hydrates, Proc. Natl. Acad. Sci., 106, 16102, 10.1073/pnas.0902180106

Xin, 2017, Temperature effects on tensile and compressive mechanical behaviors of C-S-H structure via atomic simulation, J. Nanomater., 2017, 10.1155/2017/8476258

Youssef, 2011, Glassy nature of water in an ultraconfining disordered material: the case of calcium−Silicate−Hydrate, J. Am. Chem. Soc., 133, 2499, 10.1021/ja107003a

Hou, 2014, Mechanical properties of calcium silicate hydrate (C–S–H) at nano-scale: a molecular dynamics study, Mater. Chem. Phys., 146, 503, 10.1016/j.matchemphys.2014.04.001

Hou, 2014, Calcium silicate hydrate from dry to saturated state: structure, dynamics and mechanical properties, Acta Mater., 67, 81, 10.1016/j.actamat.2013.12.016

Qiu, 2020, Effect of dodecyl trimethyl ammonium bromide on the migration of water molecules in the pores of lignite: an experimental and molecular simulation study, ACS Omega, 5, 25456, 10.1021/acsomega.0c04012

Wang, 2020, Coadsorption of Na+ and H2O on the surface of hydroxylated silica, Mol. Simul., 46, 1125, 10.1080/08927022.2020.1807018

Chen, 2020, Molecular dynamics simulation of a lignite structure simplified model absorbing water, Mol. Simul., 46, 71, 10.1080/08927022.2019.1674851

Hou, 2017, Molecular simulation of the ions ultraconfined in the nanometer-channel of calcium silicate hydrate: Hydration mechanism, dynamic properties, and influence on the cohesive strength, Inorg. Chem., 56, 1881, 10.1021/acs.inorgchem.6b02456

Ahn, 2016, Mechanical properties of lightweight concrete made with coal ashes after exposure to elevated temperatures, Cem. Concr. Compos., 72, 27, 10.1016/j.cemconcomp.2016.05.028

Hou, 2016, Confined water dissociation in disordered silicate nanometer-channels at elevated temperatures: mechanism, dynamics and impact on substrates, Langmuir, 32, 4153, 10.1021/acs.langmuir.6b00444

Hou, 2019, Molecular dynamics modeling of the structure, dynamics, energetics and mechanical properties of cement-polymer nanocomposite, Compos. Part B Eng., 162, 433, 10.1016/j.compositesb.2018.12.142

Hou, 2014, Molecular simulation of “hydrolytic weakening”: a case study on silica, Acta Mater., 80, 264, 10.1016/j.actamat.2014.07.059

Zhou, 2017, Interfacial connection mechanisms in calcium–Silicate–Hydrates/polymer nanocomposites: a molecular dynamics study, ACS Appl. Mater. Interfaces, 9, 41014, 10.1021/acsami.7b12795

Hou, 2018, Molecular dynamics study on the structure and dynamics of NaCl solution transport in the nanometer channel of CASH gel, ACS Sustain. Chem. Eng., 6, 9498, 10.1021/acssuschemeng.8b02126

Cygan, 2004, Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field, J. Phys. Chem. B, 108, 1255, 10.1021/jp0363287

Lammps, 2019

Rao, 2004, Molecular dynamics simulations of the polymerization of aqueous silicic acid and analysis of the effects of concentration on silica polymorph distributions, growth mechanisms, and reaction kinetics, J. Phys. Chem. B, 108, 12418, 10.1021/jp049169f

Hou, 2018, Molecular structure, dynamics, and mechanical behavior of sodium aluminosilicate hydrate (NASH) gel at elevated temperature: a molecular dynamics study, Phys. Chem. Chem. Phys., 20, 20695, 10.1039/C8CP03411G

Mozzi, 1970, The structure of vitreous boron oxide, J. Appl. Crystallogr., 3, 251, 10.1107/S0021889870006143

Grimley, 1990, Neutron scattering from vitreous silica IV. Time-of-flight diffraction, J. Non-Cryst. Solids, 119, 49, 10.1016/0022-3093(90)90240-M

Mantz, 2005, Temperature-dependent water structure: ab initio and empirical model predictions, Chem. Phys. Lett., 405, 294, 10.1016/j.cplett.2005.02.050

Gregory, 1997, The water dipole moment in water clusters, Science, 275, 814, 10.1126/science.275.5301.814

Krynicki, 1978, Pressure and temperature dependence of self-diffusion in water, Faraday Discuss. Chem. Soc., 66, 199, 10.1039/dc9786600199

Hou, 2015, Water transport in the nano-pore of the calcium silicate phase: reactivity, structure and dynamics, Phys. Chem. Chem. Phys., 17, 1411, 10.1039/C4CP04137B