Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates

Krishnan, N. M. Anoop; Wang, Bu; Falzone, Gabriel; Le Pape, Yann; Neithalath, Narayanan; Pilon, Laurent; Bauchy, Mathieu; Sant, Gaurav

doi:10.1021/acsami.6b11587

Title: Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates

Abstract

Water, under conditions of nanoscale confinement, exhibits anomalous dynamics, and enhanced thermal deformations, which may be further enhanced when such water is in contact with hydrophilic surfaces. Such heightened thermal deformations of water could control the volume stability of hydrated materials containing nanoconfined structural water. Understanding and predicting the thermal deformation coefficient (TDC, often referred to as the CTE, coefficient of thermal expansion), which represents volume changes induced in materials under conditions of changing temperature, is of critical importance for hydrated solids including: hydrogels, biological tissues, and calcium silicate hydrates, as changes in their volume can result in stress development, and cracking. By pioneering atomistic simulations, we examine the physical origin of thermal expansion in calcium-silicate-hydrates (C–S–H), the binding agent in concrete that is formed by the reaction of cement with water. We report that the TDC of C–S–H shows a sudden increase when the CaO/SiO₂ (molar ratio; abbreviated as Ca/Si) exceeds 1.5. This anomalous behavior arises from a notable increase in the confinement of water contained in the C–S–H’s nanostructure. We identify that confinement is dictated by the topology of the C–S–H’s atomic network. Altogether, the results suggest that thermal deformations of hydrated silicates can be altered by inducingmore »« less

Authors:

^[1]; Wang, Bu ^[1];

^[1];

^[2]; Neithalath, Narayanan ^[3]; Pilon, Laurent ^[1]; Bauchy, Mathieu ^[1]; Sant, Gaurav ^[1]

Univ. of California, Los Angeles, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Arizona State Univ., Tempe, AZ (United States)

Publication Date:: Tue Dec 06 00:00:00 EST 2016

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1394590

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: ACS Applied Materials and Interfaces

Additional Journal Information:: Journal Volume: 8; Journal Issue: 51; Journal ID: ISSN 1944-8244

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; atomistic simulation; confinement; silicates; thermal expansion; topology

Citation Formats


                    Krishnan, N. M. Anoop, Wang, Bu, Falzone, Gabriel, Le Pape, Yann, Neithalath, Narayanan, Pilon, Laurent, Bauchy, Mathieu, and Sant, Gaurav. Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates.  United States: N. p., 2016. 
Web.  doi:10.1021/acsami.6b11587.

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                    Krishnan, N. M. Anoop, Wang, Bu, Falzone, Gabriel, Le Pape, Yann, Neithalath, Narayanan, Pilon, Laurent, Bauchy, Mathieu, & Sant, Gaurav. Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates.  United States.  https://doi.org/10.1021/acsami.6b11587

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                    Krishnan, N. M. Anoop, Wang, Bu, Falzone, Gabriel, Le Pape, Yann, Neithalath, Narayanan, Pilon, Laurent, Bauchy, Mathieu, and Sant, Gaurav. Tue .  
"Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates".  United States.  https://doi.org/10.1021/acsami.6b11587.  https://www.osti.gov/servlets/purl/1394590.

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@article{osti_1394590,

  title        = {Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates},

  author       = {Krishnan, N. M. Anoop and Wang, Bu and Falzone, Gabriel and Le Pape, Yann and Neithalath, Narayanan and Pilon, Laurent and Bauchy, Mathieu and Sant, Gaurav},

  abstractNote = {Water, under conditions of nanoscale confinement, exhibits anomalous dynamics, and enhanced thermal deformations, which may be further enhanced when such water is in contact with hydrophilic surfaces. Such heightened thermal deformations of water could control the volume stability of hydrated materials containing nanoconfined structural water. Understanding and predicting the thermal deformation coefficient (TDC, often referred to as the CTE, coefficient of thermal expansion), which represents volume changes induced in materials under conditions of changing temperature, is of critical importance for hydrated solids including: hydrogels, biological tissues, and calcium silicate hydrates, as changes in their volume can result in stress development, and cracking. By pioneering atomistic simulations, we examine the physical origin of thermal expansion in calcium-silicate-hydrates (C–S–H), the binding agent in concrete that is formed by the reaction of cement with water. We report that the TDC of C–S–H shows a sudden increase when the CaO/SiO2 (molar ratio; abbreviated as Ca/Si) exceeds 1.5. This anomalous behavior arises from a notable increase in the confinement of water contained in the C–S–H’s nanostructure. We identify that confinement is dictated by the topology of the C–S–H’s atomic network. Altogether, the results suggest that thermal deformations of hydrated silicates can be altered by inducing compositional changes, which in turn alter the atomic topology and the resultant volume stability of the solids.},

  doi          = {10.1021/acsami.6b11587},

  journal      = {ACS Applied Materials and Interfaces},

  number       = 51,

  volume       = 8,

  place        = {United States},

  year         = {Tue Dec 06 00:00:00 EST 2016},

  month        = {Tue Dec 06 00:00:00 EST 2016}

}

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Title: Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates

Abstract

Citation Formats

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties journal, January 2012

Molecular Mechanisms Causing Anomalously High Thermal Expansion of Nanoconfined Water journal, October 2008

Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates journal, February 2014

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Water Nanoconfinement Induced Thermal Enhancement at Hydrophilic Quartz Interfaces journal, December 2009

Structural determinants of water permeation through aquaporin-1 journal, October 2000

Nanoconfinement controls stiffness, strength and mechanical toughness of β-sheet crystals in silk journal, March 2010

Effects of nanoconfinement on the morphology and reactivity of organic materials journal, January 2005

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Nanoconfined Water in Magnesium-Rich 2:1 Phyllosilicates journal, June 2009

Fluidity of water confined to subnanometre films journal, September 2001

Composition and density of nanoscale calcium–silicate–hydrate in cement journal, March 2007

Mechanisms of cement hydration journal, December 2011

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

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Atomistic modeling of crystal structure of Ca 1.67 SiH x journal, January 2015

The importance of proper crystal-chemical and geometrical reasoning demonstrated using layered single and double hydroxides journal, February 2013

Advances in understanding hydration of Portland cement journal, December 2015

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

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

Empirical force fields for complex hydrated calcio-silicate layered materials journal, January 2011

The missing term in effective pair potentials journal, November 1987

A simple thermogravimetric study of hydrated cement journal, January 1985

Cement chemistry (2nd edition) book, January 1997

Topology of covalent non-crystalline solids I: Short-range order in chalcogenide alloys journal, October 1979

L. On the calculation of the equilibrium and stiffness of frames journal, April 1864

Prediction of Glass Hardness Using Temperature-Dependent Constraint Theory journal, September 2010

Topological Model for the Viscosity of Multicomponent Glass-Forming Liquids journal, December 2012

Rigidity Transition in Materials: Hardness is Driven by Weak Atomic Constraints journal, March 2015

Nanoscale Structure of Cement: Viewpoint of Rigidity Theory journal, May 2014

Angular rigidity in tetrahedral network glasses with changing composition journal, August 2011

Structure and Topology of Soda-Lime Silicate Glasses: Implications for Window Glass journal, October 2014

Effect of the Ca/Si Molar Ratio on the Micro/nanomechanical Properties of Synthetic C-S-H Measured by Nanoindentation journal, August 2012

Elastic properties of the main species present in Portland cement pastes journal, March 2009

Coefficient of thermal expansion of cement paste and concrete: Mechanisms of moisture interaction journal, July 2006

Effects of mineral admixtures on the thermal expansion properties of hardened cement paste journal, September 2010

Molecular dynamics simulations of Mg-doped beta″-alumina with potential models fitted for accurate structural response to thermal vibrations journal, October 2014

The thermal expansion of afwillite journal, May 1953

Flexible simple point-charge water model with improved liquid-state properties journal, January 2006

Comparative study of thermally conductive fillers in underfill for the electronic components journal, October 2005

Anisotropic thermal expansion and hydrogen bonding behavior of portlandite: A high-temperature neutron diffraction study journal, April 2007

Thermal expansion of ceramics in the MgO-CaO system journal, September 1979

Die Konstitution der Mischkristalle und die Raumf�llung der Atome journal, January 1921

The structure and stoichiometry of C-S-H journal, September 2004

Cement and Concrete Nanoscience and Nanotechnology journal, February 2010

Atomistic origin of the passivation effect in hydrated silicate glasses journal, February 2019

Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydrates journal, January 2018

Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations journal, August 2019

Dynamics of nano-confined water in Portland cement - comparison with synthetic C-S-H gel and other silicate materials journal, August 2017

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties
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Anomalous composition-dependent dynamics of nanoconfined water in the interlayer of disordered calcium-silicates
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Thermodynamic functions of water and ice confined to 2nm radius pores
journal, March 2005

Nanoconfined Water in Magnesium-Rich 2:1 Phyllosilicates
journal, June 2009

Fluidity of water confined to subnanometre films
journal, September 2001

Composition and density of nanoscale calcium–silicate–hydrate in cement
journal, March 2007

Mechanisms of cement hydration
journal, December 2011

Combinatorial molecular optimization of cement hydrates
journal, September 2014

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

A realistic molecular model of cement hydrates
journal, September 2009

Atomistic modeling of crystal structure of Ca 1.67 SiH x
journal, January 2015

The importance of proper crystal-chemical and geometrical reasoning demonstrated using layered single and double hydroxides
journal, February 2013

Advances in understanding hydration of Portland cement
journal, December 2015

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

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

Empirical force fields for complex hydrated calcio-silicate layered materials
journal, January 2011

The missing term in effective pair potentials
journal, November 1987

A simple thermogravimetric study of hydrated cement
journal, January 1985

Cement chemistry (2nd edition)
book, January 1997

Topology of covalent non-crystalline solids I: Short-range order in chalcogenide alloys
journal, October 1979

L. On the calculation of the equilibrium and stiffness of frames
journal, April 1864

Prediction of Glass Hardness Using Temperature-Dependent Constraint Theory
journal, September 2010

Topological Model for the Viscosity of Multicomponent Glass-Forming Liquids
journal, December 2012

Rigidity Transition in Materials: Hardness is Driven by Weak Atomic Constraints
journal, March 2015

Nanoscale Structure of Cement: Viewpoint of Rigidity Theory
journal, May 2014

Angular rigidity in tetrahedral network glasses with changing composition
journal, August 2011

Structure and Topology of Soda-Lime Silicate Glasses: Implications for Window Glass
journal, October 2014

Effect of the Ca/Si Molar Ratio on the Micro/nanomechanical Properties of Synthetic C-S-H Measured by Nanoindentation
journal, August 2012

Elastic properties of the main species present in Portland cement pastes
journal, March 2009

Coefficient of thermal expansion of cement paste and concrete: Mechanisms of moisture interaction
journal, July 2006

Effects of mineral admixtures on the thermal expansion properties of hardened cement paste
journal, September 2010

Molecular dynamics simulations of Mg-doped beta″-alumina with potential models fitted for accurate structural response to thermal vibrations
journal, October 2014

The thermal expansion of afwillite
journal, May 1953

Flexible simple point-charge water model with improved liquid-state properties
journal, January 2006

Comparative study of thermally conductive fillers in underfill for the electronic components
journal, October 2005

Anisotropic thermal expansion and hydrogen bonding behavior of portlandite: A high-temperature neutron diffraction study
journal, April 2007

Thermal expansion of ceramics in the MgO-CaO system
journal, September 1979

Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921

The structure and stoichiometry of C-S-H
journal, September 2004

Cement and Concrete Nanoscience and Nanotechnology
journal, February 2010

Atomistic origin of the passivation effect in hydrated silicate glasses
journal, February 2019

Structure, orientation, and dynamics of water-soluble ions adsorbed to basal surfaces of calcium monosulfoaluminate hydrates
journal, January 2018

Realistic atomic structure of fly ash-based geopolymer gels: Insights from molecular dynamics simulations
journal, August 2019

Dynamics of nano-confined water in Portland cement - comparison with synthetic C-S-H gel and other silicate materials
journal, August 2017