Molecular dynamics study on the chemical bound, physical adsorbed and ultra-confined water molecules in the nano-pore of calcium silicate hydrate
Tài liệu tham khảo
Li, 2011
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
Richardson, 1992, Models for the composition and structure of calcium silicate hydrate (C-S-H) gel in hardened tricalcium silicate pastes, Cem. Concr. Res., 22, 1001, 10.1016/0008-8846(92)90030-Y
Allen, 2007, Analysis of C-S–H gel and cement paste by small-angle neutron scattering, Cem. Concr. Res., 37, 319, 10.1016/j.cemconres.2006.09.002
Maekawa, 2003, Multi-scale modeling of concrete performance, J. Adv. Concr. Technol., 1, 91, 10.3151/jact.1.91
Venkatesan, 2006, Corrosion performance of coated reinforcing bars embedded in concrete and exposed to natural marine environment, Prog. Org. Coat., 56, 8, 10.1016/j.porgcoat.2006.01.011
Liu, 2015, A three-phase, multi-component ionic transport model for simulation of chloride penetration in concrete, Eng. Struct., 86, 122, 10.1016/j.engstruct.2014.12.043
Liu, 2015, A numerical study on chloride migration in cracked concrete using multi-component ionic transport models, Comput. Mater. Sci., 99, 396, 10.1016/j.commatsci.2015.01.013
Mindess, 2003
Ma, 2015, Two-scale modeling of transport properties of cement paste: formation factor, electrical conductivity and chloride diffusivity, Comput. Mater. Sci., 110, 270, 10.1016/j.commatsci.2015.08.048
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
Fratini, 2013, Hydration water dynamics in tricalcium silicate pastes by time-resolved incoherent elastic neutron scattering, J. Phys. Chem. C, 117, 7358, 10.1021/jp312684p
Korb, 2007, Comparison of proton field-cycling relaxometry and molecular dynamics simulations for proton–water surface dynamics in cement-based materials, Cement Concr., 37, 348, 10.1016/j.cemconres.2006.02.009
Ma, 2014, Estimate the relative electrical conductivity of c–s–h gel from experimental results, Construct. Build. Mater, 71, 392, 10.1016/j.conbuildmat.2014.08.036
Korb, 2011, Nuclear magnetic relaxation of liquids in porous media, New J. Phys., 13, 035016, 10.1088/1367-2630/13/3/035016
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
Hou, 2013, Molecular dynamics study of water and ions transported during the nanopore calcium silicate phase: case study of jennite, J. Mater. Civil Eng., 26, 930, 10.1061/(ASCE)MT.1943-5533.0000886
Allen, 2007, Composition and density of nanoscale calcium–silicate–hydrate in cement, Nat. Mater., 6, 311, 10.1038/nmat1871
Taylor, 1993, Nanostructure of C-S-H: Current status, Adv. Cement Mater., 1, 38, 10.1016/1065-7355(93)90006-A
Bonnaud, 2012, Thermodynamics of water confined in porous calcium-silicate-hydrates, Langmuir, 28, 11422, 10.1021/la301738p
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
Qomi, 2014, Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates, J. Chem. Phys., 5
Manzano, 2012, Confined water dissociation in microporous defective silicates: mechanism, dipole distribution, and impact on substrate properties, J. Am. Chem. Soc., 134, 2208, 10.1021/ja209152n
Shahbabaei, 2016, Molecular dynamics simulation of transport characteristics of water molecules through high aspect ratio hourglass-shaped pore, Colloids Surf. A, 507, 190, 10.1016/j.colsurfa.2016.07.009
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
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
Kirkpatrick, 2005, Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics, Mineral. Mag., 3, 289, 10.1180/0026461056930251
Cygan, 2009, Molecular models and simulations of layered materials, J. Mater. Chem., 19, 2470, 10.1039/b819076c
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
Cong, 1996, 17O MAS NMR investigation of the structure of calcium silicate hydrate gel, J. Am. Ceram. Soc., 79, 1585, 10.1111/j.1151-2916.1996.tb08768.x
Janik, 2001, Fractal structure of CSH and tobermorite phases, Acta Phys. Polonica Series A, 100, 529, 10.12693/APhysPolA.100.529
S. Plimpton, P. Crozier and A. Thompson, LAMMPS-large-scale atomic/molecular massively parallel simulator, 2007.
Luzar, 1993, Structure and hydrogen bond dynamics of water–dimethyl sulfoxide mixtures by computer simulations, J. Chem. Phys., 98, 8160, 10.1063/1.464521
Wang, 2006, Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: a molecular dynamics modeling study, Geochim. Cosmochim. Acta, 70, 562, 10.1016/j.gca.2005.10.006
Gregory, 1997, The water dipole moment in water clusters, Science, 275, 814, 10.1126/science.275.5301.814
Nandi, 2000, Dielectric relaxation and solvation dynamics of water in complex chemical and biological systems, Chem. Rev., 100, 2013, 10.1021/cr980127v
Michot, 2002, Water organisation at the solid–aqueous solution interface, C.R. Geosci., 334, 611, 10.1016/S1631-0713(02)01801-1
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
Wernet, 2004, The structure of the first coordination shell in liquid water, Science, 304, 995, 10.1126/science.1096205
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
Krynicki, 1978, Pressure and temperature dependence of self-diffusion in water, Faraday Discus. Chem. Soc., 66, 199, 10.1039/dc9786600199