Density functional modeling of the binding energies between aluminosilicate oligomers and different metal cations

Impact of the cation field strength on physical properties and structures of alkali and alkaline-earth borosilicate glasses

(2022) Peng Lv et al.   CERAMICS INTERNATIONAL

Effect of magnesium silicate hydrate (M-S-H) formation on the local atomic arrangements and mechanical properties of calcium silicate hydrate (C-S-H): In situ X-ray scattering study

(2022) Gyeongryul Kim et al.   CEMENT AND CONCRETE RESEARCH

Density functional modeling and total scattering analysis of the atomic structure of a quaternary CaO−MgO−Al2O3−SiO2 (CMAS) glass: Uncovering the local environment of calcium and magnesium

(2021) Kai Gong et al.   Physical Review Materials

Vitrification, crystallization behavior and structure of zinc aluminosilicate glasses

(2021) Laurent Cormier et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Microscopic mechanism of radionuclide Cs retention in Al containing C-S-H nanopores

(2021) Eduardo Duque-Redondo et al.   COMPUTATIONAL MATERIALS SCIENCE

Sulfuric acid degradation of alkali-activated metakaolin cements supplemented with brucite

(2021) Juan Pablo Gevaudan et al.   CEMENT & CONCRETE COMPOSITES

The coordination of Cr2+ in silicate glasses and implications for mineral-melt fractionation of Cr isotopes

(2021) Andrew J. Berry et al.   CHEMICAL GEOLOGY

Quantifying gel properties of industrial waste-based geopolymers and their application in Pb2+ and Cu2+ removal

(2021) Chao Wang et al.   Journal of Cleaner Production

Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations

(2021) Kai Gong et al.   CEMENT AND CONCRETE RESEARCH

Incorporation of Sodium and Aluminum in Cementitious Calcium-Alumino-Silicate-Hydrate C-(A)-S-H Phases Studied by 23Na, 27Al, and 29Si MAS NMR Spectroscopy

(2021) Sheng-Yu Yang et al.   Journal of Physical Chemistry C

Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations

(2021) Kai Gong et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Neutron Diffraction and Raman Studies of the Incorporation of Sulfate in Silicate Glasses

(2020) Shuchi Vaishnav et al.   Journal of Physical Chemistry C

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

(2020) Kengran Yang et al.   CEMENT AND CONCRETE RESEARCH

New interaction potentials for alkali and alkaline-earth aluminosilicate glasses

(2019) Siddharth Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Nanoscale Ordering and Depolymerization of Calcium Silicate Hydrates in the Presence of Alkalis

(2019) Nishant Garg et al.   Journal of Physical Chemistry C

Aluminum incorporation into magnesium silicate hydrate (M-S-H)

(2019) E. Bernard et al.   CEMENT AND CONCRETE RESEARCH

Immobilization efficiency and mechanism of metal cations (Cd2+, Pb2+ and Zn2+) and anions (AsO43- and Cr2O72-) in wastes-based geopolymer

(2019) Zehua Ji et al.   JOURNAL OF HAZARDOUS MATERIALS

New Structural Model of Hydrous Sodium Aluminosilicate Gels and the Role of Charge-Balancing Extra-Framework Al

(2018) Brant Walkley et al.   Journal of Physical Chemistry C

Influence of aluminates on the structure and dynamics of water and ions in the nanometer channel of calcium silicate hydrate (C–S–H) gel

(2018) Dongshuai Hou et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Copper and cobalt improve the acid resistance of alkali-activated cements

(2018) Juan Pablo Gevaudan et al.   CEMENT AND CONCRETE RESEARCH

A review of chloride transport in alkali-activated cement paste, mortar, and concrete

(2018) Jorge Osio-Norgaard et al.   CONSTRUCTION AND BUILDING MATERIALS

Structural dependence of chemical durability in modified aluminoborate glasses

(2018) Nerea Mascaraque et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

The role of the network-modifier's field-strength in the chemical durability of aluminoborate glasses

(2018) Tandré Oey et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Impact of activator chemistry on permeability of alkali-activated slags

(2017) Anna Blyth et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Towards sustainable concrete

(2017) Paulo J. M. Monteiro et al.   NATURE MATERIALS

Trends in Effective Diffusion Coefficients for Ion-Exchange Strengthening of Soda-Lime-Silicate Glasses

(2017) Stefan Karlsson et al.   Frontiers in Materials

Modifier field strength effects on densification behavior and mechanical properties of alkali aluminoborate glasses

(2017) Kacper Januchta et al.   PHYSICAL REVIEW MATERIALS

Diversity of monomeric dioxo chromium species in Cr/silicalite-2 catalysts: A hybrid density functional study

(2016) Mehdi Ghambarian et al.   COMPUTATIONAL MATERIALS SCIENCE

Energetics of Alkali and Alkaline Earth Ion-Exchanged Zeolite A

(2016) Hui Sun 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

Young׳s modulus, Vickers hardness and indentation fracture toughness of alumino silicate glasses

(2015) Mirko Tiegel et al.   CERAMICS INTERNATIONAL

Energetics of substituted polyhedral oligomeric silsesquioxanes: a DFT study

(2015) Abu Asaduzzaman et al.   MRS Communications

Hydrogen storage capacity of alkali and alkaline earth metal ions doped carbon based materials: A DFT study

(2014) K. Gopalsamy et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Non-conservation of the total alkali concentration in ion-exchanged glass

(2014) Xiaoju Guo et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Durability of Alkali-Activated Materials: Progress and Perspectives

(2014) Susan A. Bernal et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Energy-Resolved Collision-Induced Dissociation Studies of 1,10-Phenanthroline Complexes of the Late First-Row Divalent Transition Metal Cations: Determination of the Third Sequential Binding Energies

(2013) Holliness Nose et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Interplay between non-bridging oxygen, triclusters, and fivefold Al coordination in low silica content calcium aluminosilicate melts

(2012) N. Jakse et al.   APPLIED PHYSICS LETTERS

X-ray microtomography shows pore structure and tortuosity in alkali-activated binders

(2012) John L. Provis et al.   CEMENT AND CONCRETE RESEARCH

Discoloration of the smalt pigment: experimental studies and ab initio calculations

(2012) Ilaria Cianchetta et al.   JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY

Energetics and Bonding in Aluminosilicate Rings with Alkali Metal and Alkaline-Earth Metal Charge-Compensating Cations

(2012) Carlo Gatti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermodynamic study of alkali and alkaline-earth cation-exchanged natrolites

(2012) Lili Wu et al.   MICROPOROUS AND MESOPOROUS MATERIALS

A structural investigation of the alkali metal site distribution within bioactive glass using neutron diffraction and multinuclear solid state NMR

(2012) Richard A. Martin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study on the interaction of glutathione with group IA (Li+, Na+, K+), IIA (Be2+, Mg2+, Ca2+), and IIIA (Al3+) metal cations

(2012) Jianhua Liu et al.   STRUCTURAL CHEMISTRY

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

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

Stability and Structures of Aluminosilicate Clusters

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

DFT studies of cation binding by β-cyclodextrin

(2011) Anna Stachowicz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Structural properties and the effect of interaction of alkali (Li+, Na+, K+) and alkaline earth (Be2+, Mg2+, Ca2+) metal cations with G and SG-tetrads

(2011) P. Deepa et al.   Computational and Theoretical Chemistry

Density functional modelling of silicate and aluminosilicate dimerisation solution chemistry

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

DFT study on the ability of calix[2]furano[2]pyrrole to form host–guest type complexes with alkali and alkaline-earth metal ions

(2010) C.A. Teixeira dos Santos et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Spectroscopic and structural properties of Cr3+ in silicate glasses: Cr3+ does not probe the average glass structure

(2010) Olivier Villain et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

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

Biogenic sulfuric acid attack on different types of commercially produced concrete sewer pipes

(2009) Ma. Guadalupe D. Gutiérrez-Padilla et al.   CEMENT AND CONCRETE RESEARCH

Structural properties of lithium and sodium tetrasilicate glasses: Molecular dynamics simulations versus NMR experimental and first-principles data

(2009) S. Ispas et al.   SOLID STATE SCIENCES