Interfacial structure and acidity of the orthoclase (001) surface: Understanding the effect of the surface metal cation

Mechanistic understanding of dehydroxylation reaction of smectites: Insights from reactive force field (ReaxFF) molecular dynamics simulation

Influence of Fe(II), Fe(III), and Al(III) isomorphic substitutions on acid-base properties of edge surfaces of cis -vacant montmorillonite: Insights from first-principles molecular dynamics simulations and surface complexation modeling

Understanding the unique geochemical behavior of Sc in the interaction with clay minerals

Structures and transport properties of supercritical SiO 2 -H 2 O and NaAlSi 3 O 8 -H 2 O fluids

Nucleation of Th-rich cerianite on halloysite surface in a regolith-hosted rare earth elements deposit in South China

Interfacial structures and acidity constants of goethite from first-principles Molecular Dynamics simulations

MOLECULAR DYNAMICS SIMULATION OF ALKYLAMMONIUM-INTERCALATED VERMICULITES

INTRODUCTION TO A SPECIAL ISSUE ON MOLECULAR COMPUTER SIMULATIONS OF CLAYS AND CLAY–WATER INTERFACES: RECENT PROGRESS, CHALLENGES, AND OPPORTUNITIES

CADMIUM(II) COMPLEXES ADSORBED ON CLAY EDGE SURFACES: INSIGHT FROM FIRST PRINCIPLES MOLECULAR DYNAMICS SIMULATION

Atomistic simulation on mixing thermodynamics of calcite-smithsonite solid solutions

FIRST-PRINCIPLES MOLECULAR DYNAMICS INSIGHT INTO Fe 2+ COMPLEXES ADSORBED ON EDGE SURFACES OF CLAY MINERALS

AB INITIO MOLECULAR DYNAMICS STUDY OF Fe-CONTAINING SMECTITES

Molecular dynamics insight into the cointercalation of hexadecyltrimethyl-ammonium and acetate ions into smectites

INTERLAYER STRUCTURE AND DYNAMICS OF ALKYLAMMONIUM-INTERCALATED SMECTITES WITH AND WITHOUT WATER: A MOLECULAR DYNAMICS STUDY