Oxide–and silicate–water interfaces and their roles in technology and the environment

JL Bañuelos, E Borguet, GE Brown Jr… - Chemical …, 2023 - ACS Publications
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments

A Rimola, D Costa, M Sodupe, JF Lambert… - Chemical …, 2013 - ACS Publications
There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …

Molecular dynamics simulations of oil transport through inorganic nanopores in shale

S Wang, F Javadpour, Q Feng - Fuel, 2016 - Elsevier
Understanding the transport of liquid hydrocarbon through nanopores of inorganic minerals
is crucial not only to develop liquid-rich shale reservoirs, but also to grasp oil migration from …

Force field and a surface model database for silica to simulate interfacial properties in atomic resolution

FS Emami, V Puddu, RJ Berry, V Varshney… - Chemistry of …, 2014 - ACS Publications
Silica nanostructures find applications in drug delivery, catalysis, and composites, however,
understanding of the surface chemistry, aqueous interfaces, and biomolecule recognition …

The silica–water interface: how the silanols determine the surface acidity and modulate the water properties

M Sulpizi, MP Gaigeot, M Sprik - Journal of chemical theory and …, 2012 - ACS Publications
Silica is the most abundant metal oxide and the main component of the Earth's crust. Its
behavior in contact with water plays a critical role in a variety of geochemical and …

Theoretical insights into the surface physics and chemistry of redox-active oxides

R Rousseau, VA Glezakou, A Selloni - Nature Reviews Materials, 2020 - nature.com
Redox-active oxides find use in many applications, including catalysts, photovoltaic devices,
self-cleaning glasses, chemical sensors and electronic components. Their utility derives …

Modeling and simulation of protein–surface interactions: achievements and challenges

M Ozboyaci, DB Kokh, S Corni… - Quarterly reviews of …, 2016 - cambridge.org
Understanding protein–inorganic surface interactions is central to the rational design of new
tools in biomaterial sciences, nanobiotechnology and nanomedicine. Although a significant …

Molecular dynamics simulations of water structure and diffusion in silica nanopores

IC Bourg, CI Steefel - The Journal of Physical Chemistry C, 2012 - ACS Publications
We present molecular dynamics (MD) simulations of water-filled silica nanopores such as
those that occur in ordered oxide ceramics (MCM-41, SBA-15), controlled pore glasses …

Acidity of edge surface sites of montmorillonite and kaolinite

X Liu, X Lu, M Sprik, J Cheng, EJ Meijer… - … et Cosmochimica Acta, 2013 - Elsevier
Acid–base chemistry of clay minerals is central to their interfacial properties, but up to now a
quantitative understanding on the surface acidity is still lacking. In this study, with first …

Water-induced correlation between single ions imaged at the solid–liquid interface

M Ricci, P Spijker, K Voïtchovsky - Nature communications, 2014 - nature.com
When immersed into water, most solids develop a surface charge, which is neutralized by an
accumulation of dissolved counterions at the interface. Although the density distribution of …