Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics

Du, Tao; Li, Hui; Zhou, Qi; Wang, Zhe; Sant, Gaurav; Ryan, Joseph V.; Bauchy, Mathieu

doi:10.1103/PhysRevMaterials.3.065603

Title: Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics

Authors:: Du, Tao; Li, Hui; Zhou, Qi; Wang, Zhe; Sant, Gaurav; Ryan, Joseph V.; Bauchy, Mathieu

Publication Date:: 2019-06-17

Sponsoring Org.:: USDOE

OSTI Identifier:: 1546251

Grant/Contract Number:: DOE-NEUP 18-15020

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Name: Physical Review Materials Journal Volume: 3 Journal Issue: 6; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Du, Tao, Li, Hui, Zhou, Qi, Wang, Zhe, Sant, Gaurav, Ryan, Joseph V., and Bauchy, Mathieu. Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics.  United States: N. p., 2019. 
        Web.  doi:10.1103/PhysRevMaterials.3.065603.

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                    Du, Tao, Li, Hui, Zhou, Qi, Wang, Zhe, Sant, Gaurav, Ryan, Joseph V., & Bauchy, Mathieu. Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics.  United States.  doi:https://doi.org/10.1103/PhysRevMaterials.3.065603

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                    Du, Tao, Li, Hui, Zhou, Qi, Wang, Zhe, Sant, Gaurav, Ryan, Joseph V., and Bauchy, Mathieu. Mon .  
        "Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics".  United States.  doi:https://doi.org/10.1103/PhysRevMaterials.3.065603.

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@article{osti_1546251,

  title        = {Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics},

  author       = {Du, Tao and Li, Hui and Zhou, Qi and Wang, Zhe and Sant, Gaurav and Ryan, Joseph V. and Bauchy, Mathieu},

  abstractNote = {},

  doi          = {10.1103/PhysRevMaterials.3.065603},

  journal      = {Physical Review Materials},

  number       = 6,

  volume       = 3,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

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DOI: https://doi.org/10.1103/PhysRevMaterials.3.065603

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Title: Chemical composition of calcium-silicate-hydrate gels: Competition between kinetics and thermodynamics

Citation Formats

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential journal, July 2014

Nanostructure evolution and calcium distribution in sol–gel derived bioactive glass journal, January 2009

A dissolution-precipitation mechanism is at the origin of concrete creep in moist environments journal, August 2016

A molecular dynamics method for simulations in the canonical ensemble journal, June 1984

Nanoporous silica gel structures and evolution from reactive force field-based molecular dynamics simulations journal, July 2018

Proposed Structure for Calcium Silicate Hydrate Gel journal, June 1986

Solubility and structure of calcium silicate hydrate journal, September 2004

Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses journal, November 2013

29Si MAS NMR study of the structure of calcium silicate hydrate journal, April 1996

Role of the glass phase in bioactive glass-ceramics journal, January 1992

Charge equilibration for molecular dynamics simulations journal, April 1991

New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations journal, June 2018

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 journal, September 2004

Role of pH and temperature on silica network formation and calcium incorporation into sol–gel derived bioactive glasses journal, January 2012

Order and disorder in calcium–silicate–hydrate journal, June 2014

Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass journal, February 1999

ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems journal, May 2003

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

ReaxFF: A Reactive Force Field for Hydrocarbons journal, October 2001

Topological Control on the Structural Relaxation of Atomic Networks under Stress journal, July 2017

Nanoengineering of concrete via topological constraint theory journal, January 2017

Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations journal, May 2017

Chemical model for cement-based materials: Temperature dependence of thermodynamic functions for nanocrystalline and crystalline C–S–H phases journal, June 2010

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics journal, February 2012

Silica condensation reaction: an ab initio study journal, January 1998

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

A reactive molecular dynamics simulation of the silica-water interface journal, May 2010

Influence of Calcium on the Initial Stages of the Sol–Gel Synthesis of Bioactive Glasses journal, November 2016

PACKMOL: A package for building initial configurations for molecular dynamics simulations journal, October 2009

Controlling the Size of Nanodomains in Calcium Aluminosilicate Glasses journal, September 2011

Microstructure and microanalysis of hardened ordinary Portland cement pastes journal, January 1993

Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics journal, July 2016

The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface journal, February 2018

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 journal, August 2004

The crucial effect of early-stage gelation on the mechanical properties of cement hydrates journal, July 2016

Analyses of the aqueous phase during early C3S hydration journal, March 1984

Structural models of bioactive glasses from molecular dynamics simulations journal, December 2008

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites journal, February 2012

Combinatorial molecular optimization of cement hydrates journal, September 2014

Crystallization of calcium silicate hydrates on the surface of nanomaterials journal, April 2017

Calcium silicate hydrates: Solid and liquid phase composition journal, December 2015

Advances in understanding hydration of Portland cement journal, December 2015

Fracture toughness anomalies: Viewpoint of topological constraint theory journal, December 2016

Topological optimization of cementitious binders: Advances and challenges journal, August 2019

Modeling the Formation of Alkali Aluminosilicate Gels at the Mesoscale Using Coarse-Grained Monte Carlo journal, October 2016

Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential
journal, July 2014

Nanostructure evolution and calcium distribution in sol–gel derived bioactive glass
journal, January 2009

A dissolution-precipitation mechanism is at the origin of concrete creep in moist environments
journal, August 2016

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Nanoporous silica gel structures and evolution from reactive force field-based molecular dynamics simulations
journal, July 2018

Proposed Structure for Calcium Silicate Hydrate Gel
journal, June 1986

Solubility and structure of calcium silicate hydrate
journal, September 2004

Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses
journal, November 2013

29Si MAS NMR study of the structure of calcium silicate hydrate
journal, April 1996

Role of the glass phase in bioactive glass-ceramics
journal, January 1992

Charge equilibration for molecular dynamics simulations
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New insights into the sol–gel condensation of silica by reactive molecular dynamics simulations
journal, June 2018

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
journal, September 2004

Role of pH and temperature on silica network formation and calcium incorporation into sol–gel derived bioactive glasses
journal, January 2012

Order and disorder in calcium–silicate–hydrate
journal, June 2014

Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass
journal, February 1999

ReaxFF _SiO Reactive Force Field for Silicon and Silicon Oxide Systems
journal, May 2003

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001

Topological Control on the Structural Relaxation of Atomic Networks under Stress
journal, July 2017

Nanoengineering of concrete via topological constraint theory
journal, January 2017

Interfacial Structure and Evolution of the Water–Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations
journal, May 2017

Chemical model for cement-based materials: Temperature dependence of thermodynamic functions for nanocrystalline and crystalline C–S–H phases
journal, June 2010

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics
journal, February 2012

Silica condensation reaction: an ab initio study
journal, January 1998

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

A reactive molecular dynamics simulation of the silica-water interface
journal, May 2010

Influence of Calcium on the Initial Stages of the Sol–Gel Synthesis of Bioactive Glasses
journal, November 2016

PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

Controlling the Size of Nanodomains in Calcium Aluminosilicate Glasses
journal, September 2011

Microstructure and microanalysis of hardened ordinary Portland cement pastes
journal, January 1993

Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics
journal, July 2016

The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface
journal, February 2018

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
journal, August 2004

The crucial effect of early-stage gelation on the mechanical properties of cement hydrates
journal, July 2016

Analyses of the aqueous phase during early C3S hydration
journal, March 1984

Structural models of bioactive glasses from molecular dynamics simulations
journal, December 2008

Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites
journal, February 2012

Combinatorial molecular optimization of cement hydrates
journal, September 2014

Crystallization of calcium silicate hydrates on the surface of nanomaterials
journal, April 2017

Calcium silicate hydrates: Solid and liquid phase composition
journal, December 2015

Advances in understanding hydration of Portland cement
journal, December 2015

Fracture toughness anomalies: Viewpoint of topological constraint theory
journal, December 2016

Topological optimization of cementitious binders: Advances and challenges
journal, August 2019

Modeling the Formation of Alkali Aluminosilicate Gels at the Mesoscale Using Coarse-Grained Monte Carlo
journal, October 2016