Mineral–water interfacial structures revealed by synchrotron X-ray scattering
P Fenter, NC Sturchio - Progress in Surface Science, 2004 - Elsevier
Chemical reactions occurring at the mineral–water interface are controlled by an interfacial
layer, nanometers thick, whose properties may deviate from those of the respective bulk …
layer, nanometers thick, whose properties may deviate from those of the respective bulk …
Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review
Over the last decade, atomistic simulations were increasingly employed to describe
cementitious materials properties. As a complement to experimental measurements, they …
cementitious materials properties. As a complement to experimental measurements, they …
Moisture effect on nanostructure and adhesion energy of asphalt on aggregate surface: A molecular dynamics study
This study aims at investigating the moisture effect on nanostructure and adhesive energy of
asphalt-aggregate interface in asphalt mixture at atomistic scale. Molecular Dynamics (MD) …
asphalt-aggregate interface in asphalt mixture at atomistic scale. Molecular Dynamics (MD) …
Free energy of adsorption of water and metal ions on the {1014} calcite surface
We calculated the free energy profiles of water and three metal ions (magnesium, calcium,
and strontium) adsorbing on the {101̄4} calcite surface in aqueous solution. The approach …
and strontium) adsorbing on the {101̄4} calcite surface in aqueous solution. The approach …
Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution: A new model for the calcite− water interface
The performance of existing force-field models for the calcium carbonate-water system has
been critically assessed with particular reference to the thermodynamic consequences. It is …
been critically assessed with particular reference to the thermodynamic consequences. It is …
Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope …
W Guo, JL Mosenfelder, WA Goddard III… - … et Cosmochimica Acta, 2009 - Elsevier
Phosphoric acid digestion has been used for oxygen-and carbon-isotope analysis of
carbonate minerals since 1950, and was recently established as a method for carbonate …
carbonate minerals since 1950, and was recently established as a method for carbonate …
Is the calcite–water interface understood? Direct comparisons of molecular dynamics simulations with specular X-ray reflectivity data
New insights into the understanding of calcite–water interface structure are obtained through
direct comparisons of multiple classical molecular dynamics (MD) simulations with high …
direct comparisons of multiple classical molecular dynamics (MD) simulations with high …
[PDF][PDF] The surface chemistry of divalent metal carbonate minerals; a critical assessment of surface charge and potential data using the charge distribution multi-site ion …
The Charge Distribution MUltiSite Ion Complexation or CD--MUSIC modeling approach is
used to describe the chemical structure of carbonate mineral-aqueous solution interfaces …
used to describe the chemical structure of carbonate mineral-aqueous solution interfaces …
Anisotropic surface properties of calcite: A consideration of surface broken bonds
Z Gao, C Li, W Sun, Y Hu - Colloids and Surfaces A: Physicochemical and …, 2017 - Elsevier
The anisotropic physicochemical properties of calcite, including cleavage nature, surface
(free) energy, surface relaxation degree, wettability and adsorption behaviour, were revisited …
(free) energy, surface relaxation degree, wettability and adsorption behaviour, were revisited …
An atomistic building block description of CSH-Towards a realistic CSH model
Understanding the atomistic structure of Calcium silicate hydrate (CSH), the main product of
cement hydration, is of paramount importance to better formulate sustainable cement. The …
cement hydration, is of paramount importance to better formulate sustainable cement. The …