Prediction of the surface chemistry of calcium aluminosilicate glasses

Composition Effect on Interfacial Reactions of Sodium Aluminosilicate Glasses in Aqueous Solution

(2023) Jayani Kalahe et al.   Journal of Physical Chemistry B

Temperature dependence of interfacial reactions of sodium aluminosilicate glasses from reactive molecular dynamics simulations

(2023) Jayani Kalahe et al.   APPLIED SURFACE SCIENCE

Assessment of acute and chronic ecotoxicological effects of aqueous eluates of stone wool insulation materials

(2023) Esther Smollich et al.   Environmental Sciences Europe

Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential

(2021) M. Turchi et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Surface evolution of aluminosilicate glass fibers during dissolution: Influence of pH, solid-to-solution ratio and organic treatment

(2021) D.V. Okhrimenko et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

The dissolution of stone wool fibers with sugar-based binder and oil in different synthetic lung fluids

(2021) D.V. Okhrimenko et al.   TOXICOLOGY IN VITRO

Surface Reactivity and Dissolution Properties of Alumina–Silica Glasses and Fibers

(2020) D. V. Okhrimenko et al.   ACS Applied Materials & Interfaces

Atomic and micro‐structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations

(2020) Thiruvilla S. Mahadevan et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

New interaction potentials for alkali and alkaline-earth aluminosilicate glasses

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

Bulk structures of silica-rich calcium aluminosilicate (CAS) glasses along the molar CaO/Al2O3 = 1 join via molecular dynamics (MD) simulation

(2019) Gabriel Agnello et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

The pH dependent surface charging and points of zero charge. VIII. Update

(2019) Marek Kosmulski   ADVANCES IN COLLOID AND INTERFACE SCIENCE

Dissolution of Stone Wool Fibers with Phenol-urea-formaldehyde Binder in a Synthetic Lung Fluid

(2019) Susanne H. Q. Barly et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Alumina effect on the structure and properties of calcium aluminosilicate in the percalcic region: A molecular dynamics investigation

(2019) Achraf Atila et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Substituent effects on the basicity (pKa) of aryl guanidines and 2-(arylimino)imidazolidines: correlations of pH-metric and UV-metric values with predictions from gas-phase ab initio bond lengths

(2017) Christophe Dardonville et al.   NEW JOURNAL OF CHEMISTRY

Is bicarbonate stable in and on the calcite surface?

(2016) M.P. Andersson et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations

(2016) J. M. Rimsza et al.   Journal of Physical Chemistry C

ReaxFF Reactive Molecular Dynamics Simulation of the Hydration of Cu-SSZ-13 Zeolite and the Formation of Cu Dimers

(2015) George M. Psofogiannakis et al.   Journal of Physical Chemistry C

Regulatory risk assessment approaches for synthetic mineral fibres

(2015) Paul Harrison et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations

(2012) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How acidic is water on calcite?

(2012) M. P. Andersson et al.   Journal of Physical Chemistry C

Predicting the acidity constant of a goethite hydroxyl group from first principles

(2012) Kevin Leung et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

(2012) Hegoi Manzano et al.   LANGMUIR

Periodic Density Functional Theory Study of Water Adsorption on the α-Quartz (101) Surface

(2011) A. V. Bandura et al.   Journal of Physical Chemistry C

Impact of variations in the chemical composition of vitreous mineral fibers on biopersistence in rat lungs and consequences for regulation

(2010) Bernd Bellmann et al.   INHALATION TOXICOLOGY

A reactive molecular dynamics simulation of the silica-water interface

(2010) Joseph C. Fogarty et al.   JOURNAL OF CHEMICAL PHYSICS

Water solubility in calcium aluminosilicate glasses investigated by first principles techniques

(2010) Frédéric Bouyer et al.   JOURNAL OF SOLID STATE CHEMISTRY

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

(2010) Andreas Klamt et al.   Annual Review of Chemical and Biomolecular Engineering

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reaction Rates and Dissolution Mechanisms of Quartz as a Function of pH†

(2008) Shikha Nangia et al.   JOURNAL OF PHYSICAL CHEMISTRY A