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Title: 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:
ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Department of Chemical and Biological Engineering, University of Colorado-Boulder, Boulder, USA
  2. 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 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. doi:10.1039/C9GC03287H.
Jamil, Tariq, Javadi, Ali, and Heinz, Hendrik. Wed . "Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces". United Kingdom. doi: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 = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
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Works referenced in this record:

Reliable specific surface area measurements on anhydrous cements
journal, January 2015


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
  • DOI: 10.1080/01932690903333580

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
  • DOI: 10.1021/cm0509328

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
  • DOI: 10.1039/C9NR01867K

Costs and carbon emissions for geopolymer pastes in comparison to ordinary portland cement
journal, June 2011


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
  • DOI: 10.1002/app.42529

Conformation of Adsorbed Comb Copolymer Dispersants
journal, January 2009

  • Flatt, Robert J.; Schober, Irene; Raphael, Elie
  • Langmuir, Vol. 25, Issue 2
  • DOI: 10.1021/la801410e

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
  • DOI: 10.1680/jadcr.15.00115

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
  • DOI: 10.1016/j.jcis.2009.04.057

Reducing greenhouse gasses emissions by fostering the deployment of alternative raw materials and energy sources in the cleaner cement manufacturing process
journal, November 2016


Role of Steric Hindrance in the Performance of Superplasticizers for Concrete
journal, October 1997


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
  • DOI: 10.1016/j.jcis.2008.04.052

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
  • DOI: 10.1002/adfm.201905247

The Crystal Structure of Tobermorite 14 A (Plombierite), a C-S-H Phase
journal, March 2005


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
  • DOI: 10.1039/C5CS00890E

Tailoring the anionic function and the side chains of comb-like superplasticizers to improve their adsorption
journal, January 2015


The Surface Energy of Tobermorite
journal, April 1959

  • Brunauer, Stephen; Kantro, D. L.; Weise, C. H.
  • Canadian Journal of Chemistry, Vol. 37, Issue 4
  • DOI: 10.1139/v59-097

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
  • DOI: 10.2533/chimia.2017.451

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
  • DOI: 10.1038/nmat4193

Supplementary cementitious materials
journal, December 2011


Impact of admixtures on the hydration kinetics of Portland cement
journal, December 2011


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
  • DOI: 10.1021/la501228w

Nonequilibrium Equality for Free Energy Differences
journal, April 1997


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
  • DOI: 10.1021/cr020080k

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
  • DOI: 10.1021/acs.jpcc.9b02808

Effects of the chemical structure on the properties of polycarboxylate-type superplasticizer
journal, February 2000


En route to multi-model scheme for clinker comminution with chemical grinding aids
journal, August 2015


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
  • DOI: 10.1039/c3sm51030a

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
  • DOI: 10.1007/BF02473986

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
  • DOI: 10.1680/jadcr.16.00137

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
  • DOI: 10.1063/1.5084334

The superplasticizer adsorption capacity of cement pastes, pore solution composition, and parameters affecting flow loss
journal, October 1995


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
  • DOI: 10.1021/cm062019s

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
  • DOI: 10.1021/la3038846

Influence of the Shape of Nanostructured Metal Surfaces on Adsorption of Single Peptide Molecules in Aqueous Solution
journal, February 2012


Cement industry greenhouse gas emissions – management options and abatement cost
journal, January 2016


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
  • DOI: 10.1038/srep41743

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
  • DOI: 10.1021/jp312815g

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
  • DOI: 10.1002/adfm.201404136

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
  • DOI: 10.1039/ft9959101571

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
  • DOI: 10.1021/cm5026987

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
  • DOI: 10.1111/jace.14695

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
  • DOI: 10.1021/ma052468y

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
  • DOI: 10.1039/C0CP00516A

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
  • DOI: 10.1016/j.jcis.2010.03.005

Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF
journal, May 2017


Carbon Nanotube Dispersion in Solvents and Polymer Solutions: Mechanisms, Assembly, and Preferences
journal, October 2016


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
  • DOI: 10.1021/cm500365c

Effects of the molecular architecture of comb-shaped superplasticizers on their performance in cementitious systems
journal, April 2007


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
  • DOI: 10.1126/sciadv.1701216

Influence of aluminates on the hydration kinetics of tricalcium silicate
journal, October 2017


Effects of polycarboxylate superplasticizers with different molecular structure on the hydration behavior of cement paste
journal, February 2016


Hydration of cementitious materials, present and future
journal, July 2011


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
  • DOI: 10.1111/j.1551-2916.2009.03413.x

Chemical Technologies for Modern Concrete Production
journal, January 2017


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
  • DOI: 10.1021/acsami.7b12795

Nanoparticle decoration with surfactants: Molecular interactions, assembly, and applications
journal, February 2017


Advances in dissolution understanding and their implications for cement hydration
journal, September 2017


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
  • DOI: 10.1038/s41467-018-03137-8

Free energy of adsorption of supported lipid bilayers from molecular dynamics simulation
journal, November 2016


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
  • DOI: 10.1021/jp048142t

Synthesis and properties of starch-graft-polyacrylamide/clay superabsorbent composite
journal, October 2000


Calcium Mediated Polyelectrolyte Adsorption on Like-Charged Surfaces
journal, November 2011

  • Turesson, Martin; Labbez, Christophe; Nonat, André
  • Langmuir, Vol. 27, Issue 22
  • DOI: 10.1021/la2030846

Interaction of polycarboxylate-based superplasticizers with cements containing different C3A amounts
journal, March 2009


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
  • DOI: 10.1007/BF02637482

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
  • DOI: 10.1021/ja211307u

Fluidizing efficiency of comb-like superplasticizers: The effect of the anionic function, the side chain length and the grafting degree
journal, May 2015


: A force field database for cementitious materials including validations, applications and opportunities
journal, December 2017


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
  • DOI: 10.1021/j100002a020

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
  • DOI: 10.1063/1.1590311

Contribution of non-adsorbing polymers to cement dispersion
journal, January 2016


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
  • DOI: 10.1073/pnas.0902180106

Advances in understanding hydration of Portland cement
journal, December 2015


Adsorbed Conformations of PCE Superplasticizers in Cement Pore Solution Unraveled by Molecular Dynamics Simulations
journal, November 2017


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
  • DOI: 10.1021/nn501704k