Modeling of aqueous species interaction energies prior to nucleation in cement-based gel systems

A TEM study on the very early crystallization of C-S-H in the presence of polycarboxylate superplasticizers: Transformation from initial C-S-H globules to nanofoils

(2018) Markus Schönlein et al.   CEMENT AND CONCRETE RESEARCH

An atomistic building block description of C-S-H - Towards a realistic C-S-H model

(2018) Aslam Kunhi Mohamed et al.   CEMENT AND CONCRETE RESEARCH

Two-Step Nucleation Process of Calcium Silicate Hydrate, the Nanobrick of Cement

(2018) Nina Krautwurst et al.   CHEMISTRY OF MATERIALS

On the mesoscale mechanism of synthetic calcium–silicate–hydrate precipitation: a population balance modeling approach

(2018) M. Reza Andalibi et al.   Journal of Materials Chemistry A

The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

(2017) Abhishek Kumar et al.   Journal of Physical Chemistry C

Insights into water-mediated ion clustering in aqueous CaSO4 solutions: pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations

(2017) Hui-Ji Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Impact of chemical variability of ground granulated blast-furnace slag on the phase formation in alkali-activated slag pastes

(2016) Kai Gong et al.   CEMENT AND CONCRETE RESEARCH

Atomistic Simulations of Silicate Species Interaction with Portlandite Surfaces

(2016) Sandra Galmarini et al.   Journal of Physical Chemistry C

Nanoscale Charge-Balancing Mechanism in Alkali-Substituted Calcium–Silicate–Hydrate Gels

(2016) V. Ongun Özçelik et al.   Journal of Physical Chemistry Letters

Modeling the Formation of Alkali Aluminosilicate Gels at the Mesoscale Using Coarse-Grained Monte Carlo

(2016) Kengran Yang et al.   LANGMUIR

A comprehensive study on the dominant formation of the dissolved Ca(OH)2(aq) in strongly alkaline solutions saturated by Ca(ii)

(2016) B. Kutus et al.   RSC Advances

Incorporation of aluminium in calcium-silicate-hydrates

(2015) E. L’Hôpital et al.   CEMENT AND CONCRETE RESEARCH

The role of a structure directing agent tetramethylammonium template in the initial steps of silicate oligomerization in aqueous solution

(2015) Thuat T. Trinh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multinuclear Complex Formation between Ca(II) and Gluconate Ions in Hyperalkaline Solutions

(2014) Attila Pallagi et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Predicting hydration energies for multivalent ions

(2014) Martin P. Andersson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Elucidation of Aqueous Solvent-Mediated Hydrogen-Transfer Reactions by ab Initio Molecular Dynamics and Nudged Elastic-Band Studies of NaBH4 Hydrolysis

(2014) Ping Li et al.   Journal of Physical Chemistry C

Modelling the effects of salt solutions on the hydration of calcium ions

(2014) Devis Di Tommaso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combinatorial molecular optimization of cement hydrates

(2014) M.J. Abdolhosseini Qomi et al.   Nature Communications

Model structures for C-(A)-S-H(I)

(2014) Ian G. Richardson   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

The di- and tricalcium silicate dissolutions

(2013) L. Nicoleau et al.   CEMENT AND CONCRETE RESEARCH

Mechanism of aluminium incorporation into C–S–H from ab initio calculations

(2013) Luís Pegado et al.   Journal of Materials Chemistry A

Global strategies and potentials to curb CO2 emissions in cement industry

(2012) Emad Benhelal et al.   JOURNAL OF CLEANER PRODUCTION

Modeling the Polymerization of Aluminosilicate Clusters

(2012) Chao-Shiang Yang et al.   Journal of Physical Chemistry C

Molecular mechanisms responsible for the structural changes occurring during geopolymerization: Multiscale simulation

(2011) Claire E. White et al.   AICHE JOURNAL

The nano-branched structure of cementitious calcium–silicate–hydrate gel

(2011) Jorge S. Dolado et al.   JOURNAL OF MATERIALS CHEMISTRY

Stability and Structures of Aluminosilicate Clusters

(2011) Chao-Shiang Yang et al.   Journal of Physical Chemistry C

Quantitative Mechanistic Modeling of Silica Solubility and Precipitation during the Initial Period of Zeolite Synthesis

(2011) Claire E. White et al.   Journal of Physical Chemistry C

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

(2011) Hegoi Manzano et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stable prenucleation mineral clusters are liquid-like ionic polymers

(2011) Raffaella Demichelis et al.   Nature Communications

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

Mechanisms of cement hydration

(2010) Jeffrey W. Bullard et al.   CEMENT AND CONCRETE RESEARCH

Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry

(2010) Claire E. White et al.   DALTON TRANSACTIONS

Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution

(2010) Emilia Tang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions

(2009) Devis Di Tommaso et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Influence of Nucleation Seeding on the Hydration Mechanisms of Tricalcium Silicate and Cement

(2009) Jeffrey J. Thomas et al.   Journal of Physical Chemistry C

Density Functional Theory Investigation into Structure and Reactivity of Prenucleation Silica Species

(2008) Charles L. Schaffer et al.   Journal of Physical Chemistry C

Designing Precursors for Geopolymer Cements

(2008) Peter Duxson et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Innovation in use and research on cementitious material

(2007) Karen L. Scrivener et al.   CEMENT AND CONCRETE RESEARCH