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

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

Time-dependent phase quantification and local structure analysis of hydroxide-activated slag via X-ray total scattering and molecular modeling

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

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

Ability of the R3 test to evaluate differences in early age reactivity of 16 industrial ground granulated blast furnace slags (GGBS)

(2020) Simon Blotevogel et al.   CEMENT AND CONCRETE RESEARCH

Topological controls on aluminosilicate glass dissolution: Complexities induced in hyperalkaline aqueous environments

(2020) Tandré Oey et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Structure–Elasticity Relationship of Potassium Silicate Glasses from Brillouin Light Scattering Spectroscopy and Molecular Dynamics Simulations

(2020) El Mehdi Ghardi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Literature mining for alternative cementitious precursors and dissolution rate modeling of glassy phases

(2020) Hugo Uvegi et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

A Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses

(2019) Xiaonan Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and reactivity of synthetic CaO-Al2O3-SiO2 glasses

(2019) Sylwia Kucharczyk et al.   CEMENT AND CONCRETE RESEARCH

Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

(2019) Khagendra Baral et al.   AIP Advances

Ionic self-diffusion of Na2O–Al2O3–SiO2 glasses from molecular dynamics simulations

(2019) Yaxian Zhao et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations

(2019) Christina Siakati et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Molecular structure of CaO-FeOx -SiO2 glassy slags and resultant inorganic polymer binders

(2018) Arne Peys et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

Natural pozzolan based geopolymers: A review on mechanical, microstructural and durability characteristics

(2018) Rafia Firdous et al.   CONSTRUCTION AND BUILDING MATERIALS

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

Topological controls on the dissolution kinetics of glassy aluminosilicates

(2017) Tandré Oey et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

ATK-ForceField: a new generation molecular dynamics software package

(2017) Julian Schneider et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Towards sustainable concrete

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

Thermodynamics, self-diffusion, and structure of liquid NaAlSi3O8to 30 GPa by classical molecular dynamics simulations

(2016) Ryan T. Neilson et al.   AMERICAN MINERALOGIST

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

The structure of haplobasaltic glasses investigated using X-ray absorption near edge structure (XANES) spectroscopy at the Si, Al, Mg, and O K -edges and Ca, Si, and Al L 2,3 -edges

(2016) Benjamin J.A. Moulton et al.   CHEMICAL GEOLOGY

Molecular dynamics simulations of the structural properties and electrical conductivities of CaO–MgO–Al 2 O 3 –SiO 2 melts

(2016) Lehlohonolo Mongalo et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Neutron diffraction of calcium aluminosilicate glasses and melts

(2016) Louis Hennet et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Topological Control on Silicates’ Dissolution Kinetics

(2016) Isabella Pignatelli et al.   LANGMUIR

Fly ash as an assemblage of model Ca–Mg–Na-aluminosilicate glasses

(2015) Paweł T. Durdziński et al.   CEMENT AND CONCRETE RESEARCH

Structure and density of basaltic melts at mantle conditions from first-principles simulations

(2015) Suraj Bajgain et al.   Nature Communications

Lithium vanado-phosphate glasses: Structure and dynamics properties studied by molecular dynamics simulations

(2014) Giulia Broglia et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides

(2014) M Landmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structure of (FexCa1−xO)y(SiO2)1−yliquids and glasses from high-energy x-ray diffraction: Implications for the structure of natural basaltic magmas

(2013) James W. E. Drewitt et al.   PHYSICAL REVIEW B

Effect of alkalis on the Fe oxidation state and local environment in peralkaline rhyolitic glasses

(2012) G. Giuli et al.   AMERICAN MINERALOGIST

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

Experimental determination of rhyolitic glass dissolution rates at 40–200°C and 2

(2012) Julien Declercq et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

An experimental study of crystalline basalt dissolution from 2⩽pH⩽11 and temperatures from 5 to 75°C

(2011) Snorri Gudbrandsson et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Aluminum coordination in rhyolite and andesite glasses and melts: Effect of temperature, pressure, composition and water content

(2011) Wim J. Malfait et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Sodium tracer diffusion in a sodium aluminosilicate glass

(2011) Xinwei Wu et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Mg coordination in a MgSiO3glass using neutron diffraction coupled with isotopic substitution

(2011) L. Cormier et al.   PHYSICAL REVIEW B

Effect of volcanic ash on the properties of cement paste and mortar

(2011) Rafat Siddique   RESOURCES CONSERVATION AND RECYCLING

Structural study of Ca–Mg and K–Mg mixing in silicate glasses by neutron diffraction

(2010) L. Cormier et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Computer modeling of natural silicate melts: What can we learn from ab initio simulations

(2009) Rodolphe Vuilleumier et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses

(2009) G. Lusvardi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Environment of titanium and aluminum in a magnesium alumino-silicate glass

(2009) Marie Guignard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Amorphous materials: Properties, structure, and durability: Structure of Mg- and Mg/Ca aluminosilicate glasses: 27Al NMR and Raman spectroscopy investigations

(2008) D. R. Neuville et al.   AMERICAN MINERALOGIST

Environments of Mg and Al in MgO–Al 2 O 3 –SiO 2 glasses: A study coupling neutron and X-ray diffraction and Reverse Monte Carlo modeling

(2008) Marie Guignard et al.   CHEMICAL GEOLOGY

Nature and distribution of iron sites in a sodium silicate glass investigated by neutron diffraction and EPSR simulation

(2008) Coralie Weigel et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Experimental and theoretical study of the structural environment of magnesium in minerals and silicate glasses using X-ray absorption near-edge structure

(2008) Nicolas Trcera et al.   PHYSICS AND CHEMISTRY OF MINERALS

Total understanding of the local structures of an amorphous slag: Perspective from multi-nuclear (29Si, 27Al, 17O, 25Mg, and 43Ca) solid-state NMR

(2007) Keiji Shimoda et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS