Modified Lucas-Washburn function of capillary transport in the calcium silicate hydrate gel pore: A coarse-grained molecular dynamics study

Abstract Water migration in the gel pore of the calcium silicate hydrate (C-S-H) influences the durability of cement-based material. The water transport in nanoscale gel pore is dramatically different from transport in capillary pore that is governed by the Lucas-Washburn (L-W) function. Coarse grained molecular dynamics (CGMD) is first utilized to model the capillary transport process of water in the 8 nm channel of C-S-H gel. A new capillary transport model is proposed by modifying the classic L-W function, taking into consideration the effects of dynamic contact angle and inertia force, slip length next to interior walls of gel pore and viscosity variation for liquid ultra-confined in nanopores. Theoretical modification reaches reasonable agreement with CGMD results. The effect of pore size on capillary transport is then simulated to confirm the model's transferability. The new model is helpful to understand the transport behavior of liquid in the gel pore of cement-based material.

[1]  R. Pellenq,et al.  Controlling local packing and growth in calcium-silicate-hydrate gels. , 2014, Soft matter.

[2]  Sankaran Mahadevan,et al.  Numerical simulation of cementitious materials degradation under external sulfate attack , 2010 .

[3]  C. Pan,et al.  Lattice‐Boltzmann simulation of two‐phase flow in porous media , 2004 .

[4]  D. Hou,et al.  Molecular dynamics modeling of the structure, dynamics, energetics and mechanical properties of cement-polymer nanocomposite , 2019, Composites Part B: Engineering.

[5]  Hongyan Ma,et al.  Calcium Silicate Hydrate from Dry to Saturated State: Structure, Dynamics and Mechanical Properties , 2014 .

[6]  D I Dimitrov,et al.  Capillary rise in nanopores: molecular dynamics evidence for the Lucas-Washburn equation. , 2007, Physical review letters.

[7]  Bing Yin,et al.  Atomistic insights into cesium chloride solution transport through the ultra-confined calcium-silicate-hydrate channel. , 2019, Physical chemistry chemical physics : PCCP.

[8]  Zongjin Li,et al.  Mechanical properties of calcium silicate hydrate (C–S–H) at nano-scale: A molecular dynamics study , 2014 .

[9]  Huai Sun,et al.  A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions , 2017, J. Chem. Inf. Model..

[10]  A. Malthe-Sørenssen,et al.  Fluid-driven metamorphism of the continental crust governed by nanoscale fluid flow , 2017, Nature geoscience.

[11]  Pierre-Claude Aitcin,et al.  Cements of yesterday and today Concrete of tomorrow , 2000 .

[12]  Hamlin M. Jennings,et al.  Refinements to colloid model of C-S-H in cement: CM-II , 2008 .

[13]  Xiao-liang Sun,et al.  The coarse-grained model for a water/oil/solid system: based on the correlation of water/air and water/oil contact angles , 2015 .

[14]  Hongyan Ma,et al.  Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms , 2017 .

[15]  Dan M. Frangopol,et al.  MULTISCALE MODELING OF INTERACTIVE DIFFUSION PROCESSES IN CONCRETE , 2000 .

[16]  D. Hou,et al.  Insights on ions migration in the nanometer channel of calcium silicate hydrate under external electric field , 2019, Electrochimica Acta.

[17]  Payne,et al.  Periodic boundary conditions in ab initio calculations. , 1995, Physical review. B, Condensed matter.

[18]  P. Cummings,et al.  Vapor-liquid equilibrium simulations of the SCPDP model of water , 2002 .

[19]  Richard Lucas,et al.  Ueber das Zeitgesetz des kapillaren Aufstiegs von Flüssigkeiten , 1918 .

[20]  D. Hou,et al.  Reactive force-field molecular dynamics study on graphene oxide reinforced cement composite: functional group de-protonation, interfacial bonding and strengthening mechanism. , 2018, Physical chemistry chemical physics : PCCP.

[21]  F Müller-Plathe,et al.  Reversing the perturbation in nonequilibrium molecular dynamics: an easy way to calculate the shear viscosity of fluids. , 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[22]  Zongjin Li.  Advanced Concrete Technology , 2011 .

[23]  R. Zengerle,et al.  Dynamic capillary wetting studied with dissipative particle dynamics , 2008 .

[24]  Timing Fang,et al.  Molecular insight into the oil charging mechanism in tight reservoirs , 2020 .

[25]  J. Schultz,et al.  Effect of dynamic contact angle on capillary rise phenomena , 2000 .

[26]  S. Kosmatka,et al.  Design and Control of Concrete Mixtures , 2002 .

[27]  Catherine Loudon,et al.  Application of the Hagen—Poiseuille Equation to Fluid Feeding through Short Tubes , 1999 .

[28]  A. Panagiotopoulos,et al.  Implicit solvent models for micellization of ionic surfactants. , 2008, The journal of physical chemistry. B.

[29]  A. Panagiotopoulos,et al.  Effective potentials for 1:1 electrolyte solutions incorporating dielectric saturation and repulsive hydration. , 2007, The Journal of chemical physics.

[30]  James G. Wang.  Sulfate attack on hardened cement paste , 1994 .

[31]  Stefano Merlino,et al.  The Crystal Structure of Tobermorite 14 Å (Plombierite), a C–S–H Phase , 2005 .

[32]  R. Pellenq,et al.  Glassy nature of water in an ultraconfining disordered material: the case of calcium-silicate-hydrate. , 2011, Journal of the American Chemical Society.

[33]  Wataru Shinoda,et al.  Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants , 2007 .

[34]  Andrey G. Kalinichev,et al.  Molecular Dynamics Modeling of Chloride Binding to the Surfaces of Calcium Hydroxide, Hydrated Calcium Aluminate, and Calcium Silicate Phases , 2002 .

[35]  D. Sugiyama.  Chemical alteration of calcium silicate hydrate (C–S–H) in sodium chloride solution , 2008 .

[36]  Hongwu W. Zhang,et al.  Molecular dynamics-based prediction of boundary slip of fluids in nanochannels , 2012 .

[37]  Jeffrey J. Thomas,et al.  Composition and density of nanoscale calcium-silicate-hydrate in cement. , 2007, Nature materials.

[38]  Mingzhong Zhang,et al.  Modeling of ionic diffusivity in non-saturated cement-based materials using lattice Boltzmann method , 2012 .

[39]  D. Tieleman,et al.  The MARTINI force field: coarse grained model for biomolecular simulations. , 2007, The journal of physical chemistry. B.

[40]  T. Zhao,et al.  Na and Cl immobilization by size controlled calcium silicate hydrate nanometer pores , 2019, Construction and Building Materials.

[41]  Randall T. Cygan,et al.  Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field , 2004 .

[42]  Jan Olek,et al.  Mechanism of sulfate attack: A fresh look: Part 1: Summary of experimental results , 2002 .

[43]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[44]  Ming Sun,et al.  External Sulfate Attack to Reinforced Concrete Under Drying-Wetting Cycles and Loading Condition: Numerical Simulation and Experimental Validation by Ultrasonic Array Method , 2017 .

[45]  J. Bai,et al.  Metakaolin and calcined clays as pozzolans for concrete: a review , 2001 .

[46]  I. Richardson.  Tobermorite/jennite- and tobermorite/calcium hydroxide-based models for the structure of C-S-H: applicability to hardened pastes of tricalcium silicate, β-dicalcium silicate, Portland cement, and blends of Portland cement with blast-furnace slag, metakaolin, or silica fume , 2004 .

[47]  P. Levitz,et al.  Mesoscale texture of cement hydrates , 2016, Proceedings of the National Academy of Sciences.

[48]  Xuefeng Li,et al.  A many-body dissipative particle dynamics study of spontaneous capillary imbibition and drainage. , 2010, Langmuir : the ACS journal of surfaces and colloids.

[49]  I. Richardson.  The calcium silicate hydrates , 2008 .

[50]  E. W. Washburn.  The Dynamics of Capillary Flow , 1921 .

[51]  Matthew B. Pinson,et al.  Hysteresis from Multiscale Porosity: Modeling Water Sorption and Shrinkage in Cement Paste , 2015 .

[52]  Tao Li,et al.  Molecular Dynamics Study on the Structure and Dynamics of NaCl Solution Transport in the Nanometer Channel of CASH Gel , 2018, ACS Sustainable Chemistry & Engineering.

[53]  Tobermorite, jennite, and cement gel , 1992 .

[54]  I. Odler,et al.  Pore structure of hydrated calcium silicates: I. Influence of calcium chloride on the pore structure of hydrated tricalcium silicate , 1971 .

[55]  Hamlin M. Jennings,et al.  A model for the microstructure of calcium silicate hydrate in cement paste , 2000 .

[56]  P. McDonald,et al.  Lattice Boltzmann simulations of the permeability and capillary adsorption of cement model microstructures , 2012 .

[57]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[58]  Zongjin Li,et al.  Two-scale modeling of the capillary network in hydrated cement paste , 2014 .

[59]  W. Goddard,et al.  Molecular Dynamics Study of a Surfactant-Mediated Decane-Water Interface: Effect of Molecular Architecture of Alkyl Benzene Sulfonate , 2004 .

[60]  Markus J Buehler,et al.  A realistic molecular model of cement hydrates , 2009, Proceedings of the National Academy of Sciences.

[61]  J. Dolado,et al.  Recent advances in modeling for cementitious materials , 2011 .

[62]  D. Hou,et al.  Insights on Capillary Adsorption of Aqueous Sodium Chloride Solution in the Nanometer Calcium Silicate Channel: A Molecular Dynamics Study , 2017 .