Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces
Abstract
Simulations of a series of single comb copolymers on C-S-H model surfaces of different composition reveal adsorption mechanisms and conformations in atomic detail to better understand the role in cement hydration and design interfacial properties.
- Authors:
-
- Department of Chemical and Biological Engineering, University of Colorado-Boulder, Boulder, USA
- Department of Polymer Engineering, University of Akron, Akron, USA
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1581460
- Grant/Contract Number:
- AC05-00OR22725; AC02-06CH11357
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Green Chemistry
- Additional Journal Information:
- Journal Name: Green Chemistry Journal Volume: 22 Journal Issue: 5; Journal ID: ISSN 1463-9262
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
Citation Formats
Jamil, Tariq, Javadi, Ali, and Heinz, Hendrik. Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces. United Kingdom: N. p., 2020.
Web. doi:10.1039/C9GC03287H.
Jamil, Tariq, Javadi, Ali, & Heinz, Hendrik. Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces. United Kingdom. https://doi.org/10.1039/C9GC03287H
Jamil, Tariq, Javadi, Ali, and Heinz, Hendrik. Mon .
"Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces". United Kingdom. https://doi.org/10.1039/C9GC03287H.
@article{osti_1581460,
title = {Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces},
author = {Jamil, Tariq and Javadi, Ali and Heinz, Hendrik},
abstractNote = {Simulations of a series of single comb copolymers on C-S-H model surfaces of different composition reveal adsorption mechanisms and conformations in atomic detail to better understand the role in cement hydration and design interfacial properties.},
doi = {10.1039/C9GC03287H},
journal = {Green Chemistry},
number = 5,
volume = 22,
place = {United Kingdom},
year = {2020},
month = {3}
}
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https://doi.org/10.1039/C9GC03287H
https://doi.org/10.1039/C9GC03287H
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Works referenced in this record:
Reliable specific surface area measurements on anhydrous cements
journal, January 2015
- Mantellato, Sara; Palacios, Marta; Flatt, Robert J.
- Cement and Concrete Research, Vol. 67
Adsorption Mechanism of Comb Polymer Dispersants at the Cement/Water Interface
journal, May 2010
- Ran, Qianping; Somasundaran, Ponisseril; Miao, Changwen
- Journal of Dispersion Science and Technology, Vol. 31, Issue 6
Force Field for Mica-Type Silicates and Dynamics of Octadecylammonium Chains Grafted to Montmorillonite
journal, November 2005
- Heinz, Hendrik; Koerner, Hilmar; Anderson, Kelly L.
- Chemistry of Materials, Vol. 17, Issue 23
Dynamics of carbohydrate strands in water and interactions with clay minerals: influence of pH, surface chemistry, and electrolytes
journal, January 2019
- Jamil, Tariq; Gissinger, Jacob R.; Garley, Amanda
- Nanoscale, Vol. 11, Issue 23
Costs and carbon emissions for geopolymer pastes in comparison to ordinary portland cement
journal, June 2011
- McLellan, Benjamin C.; Williams, Ross P.; Lay, Janine
- Journal of Cleaner Production, Vol. 19, Issue 9-10
Optimization of comb-shaped polycarboxylate cement dispersants to achieve fast-flowing mortar and concrete
journal, June 2015
- Lange, Alex; Plank, Johann
- Journal of Applied Polymer Science, Vol. 132, Issue 37
Conformation of Adsorbed Comb Copolymer Dispersants
journal, January 2009
- Flatt, Robert J.; Schober, Irene; Raphael, Elie
- Langmuir, Vol. 25, Issue 2
Impact of molecular weight of block polycarboxylate superplasticisers on the dispersion of cement paste
journal, June 2016
- Wang, Xiumei; Ran, Qianping; Yang, Yong
- Advances in Cement Research, Vol. 28, Issue 6
Effect of the length of the side chains of comb-like copolymer dispersants on dispersion and rheological properties of concentrated cement suspensions
journal, August 2009
- Ran, Qianping; Somasundaran, Ponisseril; Miao, Changwen
- Journal of Colloid and Interface Science, Vol. 336, Issue 2
Reducing greenhouse gasses emissions by fostering the deployment of alternative raw materials and energy sources in the cleaner cement manufacturing process
journal, November 2016
- Mikulčić, Hrvoje; Klemeš, Jiří Jaromír; Vujanović, Milan
- Journal of Cleaner Production, Vol. 136
Role of Steric Hindrance in the Performance of Superplasticizers for Concrete
journal, October 1997
- Yoshioka, Kazuhiro; Sakai, Etsuo; Daimon, Masaki
- Journal of the American Ceramic Society, Vol. 80, Issue 10
A force field for tricalcium aluminate to characterize surface properties, initial hydration, and organically modified interfaces in atomic resolution
journal, January 2014
- Mishra, Ratan K.; Fernández-Carrasco, Lucia; Flatt, Robert J.
- Dalton Trans., Vol. 43, Issue 27
Adsorption of polyelectrolytes and its influence on the rheology, zeta potential, and microstructure of various cement and hydrate phases
journal, July 2008
- Zingg, Anatol; Winnefeld, Frank; Holzer, Lorenz
- Journal of Colloid and Interface Science, Vol. 323, Issue 2
Polyacrylonitrile Interactions with Carbon Nanotubes in Solution: Conformations and Binding as a Function of Solvent, Temperature, and Concentration
journal, September 2019
- Pramanik, Chandrani; Jamil, Tariq; Gissinger, Jacob R.
- Advanced Functional Materials, Vol. 29, Issue 50
The Crystal Structure of Tobermorite 14 A (Plombierite), a C-S-H Phase
journal, March 2005
- Bonaccorsi, Elena; Merlino, Stefano; Kampf, Anthony R.
- Journal of the American Ceramic Society, Vol. 88, Issue 3
Simulations of inorganic–bioorganic interfaces to discover new materials: insights, comparisons to experiment, challenges, and opportunities
journal, January 2016
- Heinz, Hendrik; Ramezani-Dakhel, Hadi
- Chemical Society Reviews, Vol. 45, Issue 2
Tailoring the anionic function and the side chains of comb-like superplasticizers to improve their adsorption
journal, January 2015
- Dalas, Florent; Nonat, André; Pourchet, Sylvie
- Cement and Concrete Research, Vol. 67
The Surface Energy of Tobermorite
journal, April 1959
- Brunauer, Stephen; Kantro, D. L.; Weise, C. H.
- Canadian Journal of Chemistry, Vol. 37, Issue 4
Energy-effective Grinding of Inorganic Solids Using Organic Additives
journal, August 2017
- Mishra, Ratan K.; Weibel, Martin; Müller, Thomas
- CHIMIA International Journal for Chemistry, Vol. 71, Issue 7
Experimental determination of the thermodynamic parameters affecting the adsorption behaviour and dispersion effectiveness of PCE superplasticizers
journal, May 2010
- Plank, J.; Sachsenhauser, B.; de Reese, J.
- Cement and Concrete Research, Vol. 40, Issue 5
Calcium carbonate nucleation driven by ion binding in a biomimetic matrix revealed by in situ electron microscopy
journal, January 2015
- Smeets, Paul J. M.; Cho, Kang Rae; Kempen, Ralph G. E.
- Nature Materials, Vol. 14, Issue 4
Supplementary cementitious materials
journal, December 2011
- Lothenbach, Barbara; Scrivener, Karen; Hooton, R. D.
- Cement and Concrete Research, Vol. 41, Issue 12
Impact of admixtures on the hydration kinetics of Portland cement
journal, December 2011
- Cheung, J.; Jeknavorian, A.; Roberts, L.
- Cement and Concrete Research, Vol. 41, Issue 12
Stability of Negatively Charged Platelets in Calcium-Rich Anionic Copolymer Solutions
journal, June 2014
- Turesson, Martin; Nonat, André; Labbez, Christophe
- Langmuir, Vol. 30, Issue 23
Nonequilibrium Equality for Free Energy Differences
journal, April 1997
- Jarzynski, C.
- Physical Review Letters, Vol. 78, Issue 14
Crown Ethers: Sensors for Ions and Molecular Scaffolds for Materials and Biological Models
journal, May 2004
- Gokel, George W.; Leevy, W. Matthew; Weber, Michelle E.
- Chemical Reviews, Vol. 104, Issue 5
Adsorption and Substitution of Metal Ions on Hydroxyapatite as a Function of Crystal Facet and Electrolyte pH
journal, April 2019
- Garley, Amanda; Hoff, Samuel E.; Saikia, Nabanita
- The Journal of Physical Chemistry C, Vol. 123, Issue 27
Effects of the chemical structure on the properties of polycarboxylate-type superplasticizer
journal, February 2000
- Yamada, Kazuo; Takahashi, Tomoo; Hanehara, Shunsuke
- Cement and Concrete Research, Vol. 30, Issue 2
En route to multi-model scheme for clinker comminution with chemical grinding aids
journal, August 2015
- Mishra, R. K.; Geissbuhler, D.; Carmona, H. A.
- Advances in Applied Ceramics, Vol. 114, Issue 7
Molecular design of comb-shaped polycarboxylate dispersants for environmentally friendly concrete
journal, January 2013
- Marchon, Delphine; Sulser, Ueli; Eberhardt, Arnd
- Soft Matter, Vol. 9, Issue 45
Effect of hydrophobic groups on the adsorption conformation of modified polycarboxylate superplasticizer investigated by molecular dynamics simulation
journal, June 2017
- Zhao, Hongxia; Wang, Yanwei; Yang, Yong
- Applied Surface Science, Vol. 407
The hydration of tricalcium silicate: RILEM committee 68-MMH, Task Group 3
journal, November 1984
- Taylor, H. F. W.; Barret, P.; Brown, P. W.
- Materials and Structures, Vol. 17, Issue 6
Atomistic dynamics simulation to solve conformation of model PCE superplasticisers in water and cement pore solution
journal, November 2017
- Hirata, Tsuyoshi; Branicio, Paulo; Ye, Jun
- Advances in Cement Research, Vol. 29, Issue 10
Constructing surface models of silicate glasses using molecular dynamics to understand the effect of pH on the hydration properties
journal, May 2019
- Stewart, Ross J.; Goyal, Sushmit; Lee, Sung Hoon
- The Journal of Chemical Physics, Vol. 150, Issue 17
The superplasticizer adsorption capacity of cement pastes, pore solution composition, and parameters affecting flow loss
journal, October 1995
- Bonen, David; Sarkar, Shondeep L.
- Cement and Concrete Research, Vol. 25, Issue 7
Self-Assembly of Alkylammonium Chains on Montmorillonite: Effect of Chain Length, Head Group Structure, and Cation Exchange Capacity
journal, January 2007
- Heinz, Hendrik; Vaia, R. A.; Krishnamoorti, R.
- Chemistry of Materials, Vol. 19, Issue 1
Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERFACE Force Field
journal, January 2013
- Heinz, Hendrik; Lin, Tzu-Jen; Kishore Mishra, Ratan
- Langmuir, Vol. 29, Issue 6
Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution
journal, February 2012
- Feng, Jie; Slocik, Joseph M.; Sarikaya, Mehmet
- Small, Vol. 8, Issue 7
Cement industry greenhouse gas emissions – management options and abatement cost
journal, January 2016
- Kajaste, Raili; Hurme, Markku
- Journal of Cleaner Production, Vol. 112
Poly(carboxylate ether)-based superplasticizer achieves workability retention in calcium aluminate cement
journal, January 2017
- Akhlaghi, Omid; Menceloglu, Yusuf Ziya; Akbulut, Ozge
- Scientific Reports, Vol. 7, Issue 1
Force Field for Tricalcium Silicate and Insight into Nanoscale Properties: Cleavage, Initial Hydration, and Adsorption of Organic Molecules
journal, April 2013
- Mishra, Ratan K.; Flatt, Robert J.; Heinz, Hendrik
- The Journal of Physical Chemistry C, Vol. 117, Issue 20
Tailoring the solution conformation of polycarboxylate superplasticizer toward the improvement of dispersing performance in cement paste
journal, July 2016
- Shu, Xin; Ran, Qianping; Liu, Jiaping
- Construction and Building Materials, Vol. 116
Molecular dynamics study of the effects of calcium ions on the conformational properties of comb-like poly(acrylic acid-co-methyl allyl polyoxyethylene ether)
journal, November 2015
- Ran, Qianping; Zhao, Hongxia; Shu, Xin
- Computational Materials Science, Vol. 109
Molecular Mechanism of Specific Recognition of Cubic Pt Nanocrystals by Peptides and of the Concentration-Dependent Formation from Seed Crystals
journal, January 2015
- Ramezani-Dakhel, Hadi; Ruan, Lingyan; Huang, Yu
- Advanced Functional Materials, Vol. 25, Issue 9
Rotational isomerism in acrylic acid. A combined matrix-isolated IR, Raman and ab initio molecular orbital study
journal, January 1995
- Kulbida, Anatoly; Ramos, Mozart N.; Rasanen, Markku
- Journal of the Chemical Society, Faraday Transactions, Vol. 91, Issue 11
Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and Particle Size
journal, September 2014
- Emami, Fateme S.; Puddu, Valeria; Berry, Rajiv J.
- Chemistry of Materials, Vol. 26, Issue 19
Molecular and submolecular scale effects of comb-copolymers on tri-calcium silicate reactivity: Toward molecular design
journal, February 2017
- Marchon, Delphine; Juilland, Patrick; Gallucci, Emmanuel
- Journal of the American Ceramic Society, Vol. 100, Issue 3
Mechanical Properties and Structure of Polymer−Clay Nanocomposite Gels with High Clay Content
journal, March 2006
- Haraguchi, Kazutoshi; Li, Huan-Jun
- Macromolecules, Vol. 39, Issue 5
Empirical force fields for complex hydrated calcio-silicate layered materials
journal, January 2011
- Shahsavari, Rouzbeh; Pellenq, Roland J. -M.; Ulm, Franz-Josef
- Phys. Chem. Chem. Phys., Vol. 13, Issue 3
Interaction of cement model systems with superplasticizers investigated by atomic force microscopy, zeta potential, and adsorption measurements
journal, July 2010
- Ferrari, Lucia; Kaufmann, Josef; Winnefeld, Frank
- Journal of Colloid and Interface Science, Vol. 347, Issue 1
Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF
journal, May 2017
- Dharmawardhana, Chamila C.; Kanhaiya, Krishan; Lin, Tzu-Jen
- Molecular Simulation, Vol. 43, Issue 13-16
Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences
journal, October 2016
- Pramanik, Chandrani; Gissinger, Jacob R.; Kumar, Satish
- ACS Nano, Vol. 11, Issue 12
Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution
journal, April 2014
- Emami, Fateme S.; Puddu, Valeria; Berry, Rajiv J.
- Chemistry of Materials, Vol. 26, Issue 8
Effects of the molecular architecture of comb-shaped superplasticizers on their performance in cementitious systems
journal, April 2007
- Winnefeld, Frank; Becker, Stefan; Pakusch, Joachim
- Cement and Concrete Composites, Vol. 29, Issue 4
Mesocrystalline calcium silicate hydrate: A bioinspired route toward elastic concrete materials
journal, November 2017
- Picker, Andreas; Nicoleau, Luc; Burghard, Zaklina
- Science Advances, Vol. 3, Issue 11
Clay minerals for nanocomposites and biotechnology: surface modification, dynamics and responses to stimuli
journal, June 2012
- Heinz, H.
- Clay Minerals, Vol. 47, Issue 2
Influence of aluminates on the hydration kinetics of tricalcium silicate
journal, October 2017
- Pustovgar, Elizaveta; Mishra, Ratan K.; Palacios, Marta
- Cement and Concrete Research, Vol. 100
The real structure of tobermorite 11A: normal and anomalous forms, OD character and polytypic modifications [The real structure of tobermorite 11A: normal and anomalous forms, OD character and polytypic modifications]
journal, May 2001
- Merlino, Stefano; Bonaccorsi, Elena; Armbruster, Thomas
- European Journal of Mineralogy, Vol. 13, Issue 3
Effects of polycarboxylate superplasticizers with different molecular structure on the hydration behavior of cement paste
journal, February 2016
- Kong, Fan-rong; Pan, Li-sha; Wang, Chen-man
- Construction and Building Materials, Vol. 105
Hydration of cementitious materials, present and future
journal, July 2011
- Scrivener, Karen L.; Nonat, André
- Cement and Concrete Research, Vol. 41, Issue 7
Surface and Intercalation Chemistry of Polycarboxylate Copolymers in Cementitious Systems
journal, November 2009
- Giraudeau, Claire; d'Espinose de Lacaillerie, Jean-Baptiste; Souguir, Zied
- Journal of the American Ceramic Society, Vol. 92, Issue 11
Adsorption of biomolecules and polymers on silicates, glasses, and oxides: mechanisms, predictions, and opportunities by molecular simulation
journal, February 2016
- Heinz, Hendrik
- Current Opinion in Chemical Engineering, Vol. 11
Chemical Technologies for Modern Concrete Production
journal, January 2017
- Yaphary, Yohannes L.; Lam, Raymond H. W.; Lau, Denvid
- Procedia Engineering, Vol. 172
Interfacial Connection Mechanisms in Calcium–Silicate–Hydrates/Polymer Nanocomposites: A Molecular Dynamics Study
journal, November 2017
- Zhou, Yang; Hou, Dongshuai; Manzano, Hegoi
- ACS Applied Materials & Interfaces, Vol. 9, Issue 46
Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
journal, February 2017
- Heinz, Hendrik; Pramanik, Chandrani; Heinz, Ozge
- Surface Science Reports, Vol. 72, Issue 1
Advances in dissolution understanding and their implications for cement hydration
journal, September 2017
- Juilland, Patrick; Nicoleau, Luc; Arvidson, Rolf S.
- RILEM Technical Letters, Vol. 2
Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential
journal, February 2018
- Geada, Isidro Lorenzo; Ramezani-Dakhel, Hadi; Jamil, Tariq
- Nature Communications, Vol. 9, Issue 1
Free energy of adsorption of supported lipid bilayers from molecular dynamics simulation
journal, November 2016
- Schneemilch, M.; Quirke, N.
- Chemical Physics Letters, Vol. 664
Atomic Charges for Classical Simulations of Polar Systems
journal, November 2004
- Heinz, Hendrik; Suter, Ulrich W.
- The Journal of Physical Chemistry B, Vol. 108, Issue 47
Synthesis and properties of starch-graft-polyacrylamide/clay superabsorbent composite
journal, October 2000
- Wu, Jihuai; Lin, Jianming; Zhou, Meng
- Macromolecular Rapid Communications, Vol. 21, Issue 15
Calcium Mediated Polyelectrolyte Adsorption on Like-Charged Surfaces
journal, November 2011
- Turesson, Martin; Labbez, Christophe; Nonat, André
- Langmuir, Vol. 27, Issue 22
Interaction of polycarboxylate-based superplasticizers with cements containing different C3A amounts
journal, March 2009
- Zingg, Anatol; Winnefeld, Frank; Holzer, Lorenz
- Cement and Concrete Composites, Vol. 31, Issue 3
Relationship of structure to properties in surfactants. III. Adsorption at the solid-liquid interface from aqueous solution
journal, November 1975
- Rosen, M. J.
- Journal of the American Oil Chemists' Society, Vol. 52, Issue 11
Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption
journal, April 2012
- Patwardhan, Siddharth V.; Emami, Fateme S.; Berry, Rajiv J.
- Journal of the American Chemical Society, Vol. 134, Issue 14
Fluidizing efficiency of comb-like superplasticizers: The effect of the anionic function, the side chain length and the grafting degree
journal, May 2015
- Dalas, Florent; Pourchet, Sylvie; Nonat, André
- Cement and Concrete Research, Vol. 71
: A force field database for cementitious materials including validations, applications and opportunities
journal, December 2017
- Mishra, Ratan K.; Mohamed, Aslam Kunhi; Geissbühler, David
- Cement and Concrete Research, Vol. 102
Enthalpy Difference between Conformers of n-Butane and the Potential Function Governing Conformational Interchange
journal, January 1995
- Herrebout, W. A.; van der Veken, B. J.; Wang, Aiying
- The Journal of Physical Chemistry, Vol. 99, Issue 2
Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality
journal, August 2003
- Park, Sanghyun; Khalili-Araghi, Fatemeh; Tajkhorshid, Emad
- The Journal of Chemical Physics, Vol. 119, Issue 6
Contribution of non-adsorbing polymers to cement dispersion
journal, January 2016
- Lange, A.; Plank, J.
- Cement and Concrete Research, Vol. 79
Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces
journal, February 2016
- Lin, Tzu-Jen; Heinz, Hendrik
- The Journal of Physical Chemistry C, Vol. 120, Issue 9
A realistic molecular model of cement hydrates
journal, September 2009
- Pellenq, R. J. -M.; Kushima, A.; Shahsavari, R.
- Proceedings of the National Academy of Sciences, Vol. 106, Issue 38
Advances in understanding hydration of Portland cement
journal, December 2015
- Scrivener, Karen L.; Juilland, Patrick; Monteiro, Paulo J. M.
- Cement and Concrete Research, Vol. 78
Adsorbed Conformations of PCE Superplasticizers in Cement Pore Solution Unraveled by Molecular Dynamics Simulations
journal, November 2017
- Hirata, Tsuyoshi; Ye, Jun; Branicio, Paulo
- Scientific Reports, Vol. 7, Issue 1
A Rational Biomimetic Approach to Structure Defect Generation in Colloidal Nanocrystals
journal, June 2014
- Ruan, Lingyan; Ramezani-Dakhel, Hadi; Lee, Chain
- ACS Nano, Vol. 8, Issue 7
Synthesis and performance of methacrylic ester based polycarboxylate superplasticizers possessing hydroxy terminated poly(ethylene glycol) side chains
journal, October 2008
- Plank, J.; Pöllmann, K.; Zouaoui, N.
- Cement and Concrete Research, Vol. 38, Issue 10
Cleavage Energy of Alkylammonium-Modified Montmorillonite and Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length
journal, February 2010
- Fu, Yao-Tsung; Heinz, Hendrik
- Chemistry of Materials, Vol. 22, Issue 4