The interactions between water molecules and C-S-H surfaces in loads-induced nanopores: A molecular dynamics study

Applied Surface Science - Tập 496 - Trang 143744 - 2019
Shengwen Tang1,2, Hubao A.1, Jingtao Chen1, Wenzhi Yu1, Peng Yu1, E Chen3, Hongyang Deng1, Zhen He1
1State Key Laboratory of Water Resources and Hydropower Engineering Science, Wuhan University, Wuhan, China
2Suzhou Institute of Wuhan University, Suzhou, China
3Department of Civil and Environment Engineering, The Hong Kong University of Science and Technology, Kowloon, Clear Water Bay, Hong Kong

Tài liệu tham khảo

Yang, 2018, Ionic hydration structure, dynamics and adsorption mechanism of sulfate and sodium ions in the surface of calcium silicate hydrate gel: a molecular dynamics study, Appl. Surf. Sci., 448, 559, 10.1016/j.apsusc.2018.04.071 Tang, 2017, Volume and surface fractal dimensions of pore structure by NAD and LT-DSC in calcium sulfoaluminate cement pastes, Constr. Build. Mater., 143, 395, 10.1016/j.conbuildmat.2017.03.140 Tang, 2016, In-situ and continuous monitoring of pore evolution of calcium sulfoaluminate cement at early age by electrical impedance measurement, Constr. Build. Mater., 117, 8, 10.1016/j.conbuildmat.2016.04.096 Tang, 2015, Recent durability studies on concrete structure, Cem. Concr. Res., 78, 143, 10.1016/j.cemconres.2015.05.021 Wang, 2018, Hydration, mechanical property and C-S-H structure of early-strength low-heat cement-based materials, Mater. Lett., 217, 151, 10.1016/j.matlet.2018.01.077 Wang, 2018, Energy saving benefit, mechanical performance, volume stabilities, hydration properties and products of low heat cement-based materials, Energy Build, 170, 157, 10.1016/j.enbuild.2018.04.015 Ma, 2013, Realistic pore structure of Portland cement paste: experimental study and numerical simulation, Comput. Concr., 11, 317, 10.12989/cac.2013.11.4.317 Hou, 2015, Structural, dynamic and mechanical evolution of water confined in the nanopores of disordered calcium silicate sheets, Microfluid. Nanofluid., 19, 1309, 10.1007/s10404-015-1646-5 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 Greener, 2000, Monitoring of hydration of white cement paste with proton nmr spin–spin relaxation, J. Am. Ceram. Soc., 83, 623, 10.1111/j.1151-2916.2000.tb01242.x Faraone, 2004, Quasielastic and inelastic neutron scattering on hydrated calcium silicate pastes, J. Chem. Phys., 121, 3212, 10.1063/1.1772755 Bordallo, 2006, Water dynamics in hardened ordinary Portland cement paste or concrete: from quasielastic neutron scattering, J. Phys. Chem. B, 110, 17966, 10.1021/jp062922f Allen, 2007, Composition and density of nanoscale calcium-silicate-hydrate in cement, Nat. Mater., 6, 311, 10.1038/nmat1871 Cerveny, 2011, Effect of hydration on the dielectric properties of C-S-H gel, J. Chem. Phys., 134, 10.1063/1.3521481 Wang, 1998, 1H nuclear magnetic resonance characterization of Portland cement: molecular diffusion of water studied by spin relaxation and relaxation time-weighted imaging, J. Mater. Sci., 33, 3065, 10.1023/A:1004331403418 Korb, 2007, Microstructure and texture of hydrated cement-based materials: a proton field cycling relaxometry approach, Cem. Concr. Res., 37, 295, 10.1016/j.cemconres.2006.08.002 Rakiewicz, 1998, Determination of the state of water in hydrated cement phases using deuterium NMR spectroscopy, J. Am. Chem. Soc., 120, 4479, 10.1021/ja973728x Ji, 2012, Comparison of computational water models for simulation of calcium–silicate–hydrate, Comput. Mater. Sci., 53, 234, 10.1016/j.commatsci.2011.08.024 Zhou, 2018, Modeling the evolved microstructure of cement pastes governed by diffusion through barrier shells of C–S–H, J. Mater. Sci., 54, 4680, 10.1007/s10853-018-03193-x Hou, 2014, Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: a case study of Jennite, J. Mater. Civ. Eng., 26, 930, 10.1061/(ASCE)MT.1943-5533.0000886 Hou, 2017, Insights on capillary adsorption of aqueous sodium chloride solution in the nanometer calcium silicate channel: a molecular dynamics study, J. Phys. Chem. C, 121, 13786, 10.1021/acs.jpcc.7b04367 Kalinichev, 2002, Molecular dynamics modeling of chloride binding to the surfaces of calcium hydroxide, hydrated calcium aluminate, and calcium silicate phases, Chem. Mater., 14, 3539, 10.1021/cm0107070 Kalinichev, 2007, Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: application to cement materials, Cem. Concr. Res., 37, 337, 10.1016/j.cemconres.2006.07.004 Hou, 2014, Molecular dynamics study of water and ions transport in nano-pore of layered structure: a case study of tobermorite, Microporous Mesoporous Mater., 195, 9, 10.1016/j.micromeso.2014.04.011 Wang, 2004, Molecular modeling of water structure in nano-pores between brucite (001) surfaces, Geochim. Cosmochim. Acta, 68, 3351, 10.1016/j.gca.2004.02.016 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 Shahsavari, 2011, Empirical force fields for complex hydrated calcio-silicate layered materials, Phys. Chem. Chem. Phys., 13, 1002, 10.1039/C0CP00516A Manzano, 2009, Elastic properties of the main species present in Portland cement pastes, Acta Mater., 57, 1666, 10.1016/j.actamat.2008.12.007 Pellenq, 2009, A realistic molecular model of cement hydrates, Proc. Natl. Acad. Sci. U. S. A., 106, 16102, 10.1073/pnas.0902180106 Ayuela, 2007, Silicate chain formation in the nanostructure of cement-based materials, J. Chem. Phys., 127, 10.1063/1.2796171 Hou, 2015, Reactive molecular simulation on water confined in the nanopores of the calcium silicate hydrate gel: structure, reactivity, and mechanical properties, J. Phys. Chem. C, 119, 1346, 10.1021/jp509292q Hou, 2014, Uniaxial tension study of calcium silicate hydrate (C–S–H): structure, dynamics and mechanical properties, Mater. Struct., 48, 3811, 10.1617/s11527-014-0441-1 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 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 Kirkpatrick, 2005, Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics, Mineral. Mag., 69, 289, 10.1180/0026461056930251 Vasconcelos, 2007, Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite, J. Phys. Chem. C, 111, 6753, 10.1021/jp065687+ Plimpton, 1995, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys., 117, 1, 10.1006/jcph.1995.1039 Gale, 1997, Gulp: a computer program for the symmetry-adapted simulation of solid, J. Chem. Soc. Faraday Trans., 93, 629, 10.1039/a606455h Kerisit, 2009, Molecular simulations of water and ion diffusion in nanosized mineral fractures, Environ. Sci. Technol., 43, 777, 10.1021/es8016045 Rotenberg, 2010, Molecular simulation of aqueous solutions at clay surfaces, J. Phys. Condens. Matter, 22, 10.1088/0953-8984/22/28/284114 Qomi, 2014, Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates, J. Chem. Phys., 140, 10.1063/1.4864118 Bonnaud, 2010, Molecular simulation of water confined in nanoporous silica, J. Phys. Condens. Matter, 22, 10.1088/0953-8984/22/28/284110 Siboulet, 2011, Hydrophobic transition in porous amorphous silica, J. Phys. Chem. B, 115, 7881, 10.1021/jp203193k Coudert, 2006, Dipole moment, hydrogen bonding and IR spectrum of confined water, Chemphyschem, 7, 2464, 10.1002/cphc.200600561 Luzar, 1996, Effect of environment on hydrogen bond dynamics in liquid water, Phys. Rev. Lett., 76, 928, 10.1103/PhysRevLett.76.928 Luzar, 1996, Hydrogen-bond kinetics in liquid water, Nature, 379, 55, 10.1038/379055a0 Manzano, 2012, Hydration of calcium oxide surface predicted by reactive force field molecular dynamics, Langmuir, 28, 4187, 10.1021/la204338m Hou, 2016, Reactive molecular simulation on the ordered crystal and disordered glass of the calcium silicate hydrate gel, Ceram. Int., 42, 4333, 10.1016/j.ceramint.2015.11.112