A patchy particle model for C-S-H formation
Tài liệu tham khảo
Jennings, 2008, Characterization and modeling of pores and surfaces in cement paste: correlations to processing and properties, J. Adv. Concr. Technol., 6, 5, 10.3151/jact.6.5
Koenders, 2009, 267, 1
Dolado, 2011, Recent advances in modeling for cementitious materials, Cem. Concr. Res., 41, 711, 10.1016/j.cemconres.2011.03.014
Taylor, 1990
Allen, 2007, Composition and density of nanoscale calcium-silicate-hydrate in cement, Nat. Mater., 6, 311, 10.1038/nmat1871
Cong, 1996, 29Si MAS NMR study of the structure of calcium silicate hydrate, Adv. Cem. Based Mater., 3, 144, 10.1016/S1065-7355(96)90046-2
Ayuela, 2007, Silicate chain formation in the nanostructure of cement-based materials, J. Chem. Phys., 127, 10.1063/1.2796171
Dolado, 2007, A molecular dynamic study of cementitious calcium silicate hydrate (C-S-H) gels, J. Am. Ceram. Soc., 90, 3938, 10.1111/j.1551-2916.2007.01984.x
Pellenq, 2009, A realistic molecular model of cement hy drates, Proc. Natl. Acad. Sci., 106, 16102, 10.1073/pnas.0902180106
Hou, 2020
Scherer, 2018, Kinetic analysis of C-S-H growth on calcite, Cem. Concr. Res., 103, 226, 10.1016/j.cemconres.2016.07.017
Ouzia, 2018, The needle model: a new model for the main hydration peak of alite, Cem. Concr. Res.
Kovačević, 2015, Atomistic modeling of crystal structure of Ca1.67SiHx, Cem. Concr. Res., 67, 197, 10.1016/j.cemconres.2014.09.003
Du, 2019, Chemical composition of calcium-silicate-hydrate gels: competition between kinetics and thermodynamics, 3
Kovačević, 2016, Revised atomistic models of the crystal structure of C–S–H with high C/S ratio, Z. Phys. Chem., 230, 1411, 10.1515/zpch-2015-0718
Mohamed, 2018, An atomistic building block description of C-S-H - towards a realistic C-S-H model, Cem. Concr. Res., 107, 221, 10.1016/j.cemconres.2018.01.007
Kumar, 2017, The atomic-level structure of cementitious calcium silicate hydrate, J. Phys. Chem. C, 121, 17188, 10.1021/acs.jpcc.7b02439
Mohamed, 2020, The atomic-level structure of cementitious calcium aluminate silicate hydrate, J. Am. Chem. Soc., 142, 11060, 10.1021/jacs.0c02988
Kulik, 2022, A structurally-consistent CASH+ sublattice solid solution model for fully hydrated C-S-H phases: thermodynamic basis, methods, and Ca-Si-H2O core sub-model, Cem. Concr. Res., 151, 106585, 10.1016/j.cemconres.2021.106585
Yamahara, 1998, Molecular dynamics simulation of the structural development in sol–gel process for silica systems, Fluid Phase Equilib., 144, 449, 10.1016/S0378-3812(97)00289-6
Hou, 2015, Morphology of calcium silicate hydrate (C-S-H) gel: a molecular dynamic study, Adv. Cem. Res., 27, 135, 10.1680/adcr.13.00079
Rodriguez, 2015, Composition, silicate anion structure and morphology of calcium silicate hydrates (C-S-H) synthesised by silica-lime reaction and by controlled hydration of tricalcium silicate (c3s), Adv. Appl. Ceram., 114, 362, 10.1179/1743676115Y.0000000038
Andalibi, 2018, On the mesoscale mechanism of synthetic calcium–silicate–hydrate precipitation: a population balance modeling approach, J. Mater. Chem. A, 6, 363, 10.1039/C7TA08784E
Hafner, 2019, Minimal coarse-grained models for molecular self-organisation in biology, Curr. Opin. Struct. Biol., 58, 43
Rovigatti, 2018, How to simulate patchy particles, 41, 59
Kern, 2003, Fluid–fluid coexistence in colloidal systems with short-ranged strongly directional attraction, J. Chem. Phys., 118, 9882, 10.1063/1.1569473
Rolland, 2020, New patchy particle model with anisotropic patches for molecular dynamics simulations: application to a coarse-grained model of cellulose nanocrystal, J. Chem. Theory Comput., 16, 3699, 10.1021/acs.jctc.0c00259
Romano, 2010, Phase diagram of a tetrahedral patchy particle model for different interaction ranges, J. Chem. Phys., 132, 10.1063/1.3393777
Noya, 2007, Phase diagram of model anisotropic particles with octahedral symmetry, J. Chem. Phys., 127, 10.1063/1.2752155
Tavares, 2017, Dynamics of patchy particles in and out of equilibrium, J. Phys. Chem. B, 122, 3514, 10.1021/acs.jpcb.7b10726
Fantoni, 2015, Wertheim perturbation theory: thermodynamics and structure of patchy colloids, Mol. Phys., 113, 2593, 10.1080/00268976.2015.1061150
Prabhu, 2014, Brownian cluster dynamics with short range patchy interactions: its application to polymers and step-growth polymerization, J. Chem. Phys., 141, 10.1063/1.4886585
Rottereau, 2005, Influence of the brownian step size in off-lattice Monte Carlo simulations of irreversible particle aggregation, Eur. Phys. J. E, 18, 15
Babu, 2008, The influence of bond rigidity and cluster diffusion on the self-diffusion of hard spheres with square well interaction, J. Chem. Phys., 128, 10.1063/1.2925686
Zarzuela, 2020, Producing C-S-H gel by reaction between silica oligomers and portlandite: a promising approach to repair cementitious materials, Cem. Concr. Res., 130
Cai, 2016, The use of tetraethyl orthosilicate silane (TEOS) for surface-treatment of hardened cement-based materials: a comparison study with normal treatment agents, Constr. Build. Mater., 117, 144, 10.1016/j.conbuildmat.2016.05.028
Franzoni, 2013, Ethyl silicate for surface protection of concrete: performance in comparison with other inorganic surface treatments, Cem. Concr. Compos., 44, 69, 10.1016/j.cemconcomp.2013.05.008
Peeters, 1998, 17O-NMR of sol-gel processes of TEOS and TMOS, J. Sol-Gel Sci. Technol., 13, 71, 10.1023/A:1008699104854
Depla, 2011, J. Phys. Chem. C, 115, 3562, 10.1021/jp109901v
Sandrolini, 2012, Ethyl silicate for surface treatment of concrete – part i: pozzolanic effect of ethyl silicate, Cem. Concr. Compos., 34, 306, 10.1016/j.cemconcomp.2011.12.003
Barberena-Fernández, 2015, Interaction of TEOS with cementitious materials: chemical and physical effects, Cem. Concr. Compos., 55, 145, 10.1016/j.cemconcomp.2014.09.010
Zhang, 2018, Morphology of cementitious material during early hydration, Cem. Concr. Res., 107, 85, 10.1016/j.cemconres.2018.02.004
Babu, 2006, Phase separation and percolation of reversibly aggregating spheres with a square-well attraction potential, J. Chem. Phys., 125
Chen, 2004, Solubility and structure of calcium silicate hydrate, Cem. Concr. Res., 34, 1499, 10.1016/j.cemconres.2004.04.034
Diaz
Facio, 2017, Facile preparation of mesoporous silica monoliths by an inverse micelle mechanism, Microporous Mesoporous Mater., 247, 166, 10.1016/j.micromeso.2017.03.041
Facio, 2017, Producing lasting amphiphobic building surfaces with self-cleaning properties, Nanotechnology, 28, 10.1088/1361-6528/aa73a3
Mauro, 2011, Topological constraint theory of glass, 90, 31