Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments
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 …
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
Silica on silicon carbide
Silicon carbide (SiC) as both the most important non-oxide ceramic and promising
semiconductor material grows stoichiometric SiO 2 as its native oxide. During passive …
semiconductor material grows stoichiometric SiO 2 as its native oxide. During passive …
A reactive molecular dynamics simulation of the silica-water interface
JC Fogarty, HM Aktulga, AY Grama… - The Journal of …, 2010 - pubs.aip.org
We report our study of a silica-water interface using reactive molecular dynamics. This first-of-
its-kind simulation achieves length and time scales required to investigate the detailed …
its-kind simulation achieves length and time scales required to investigate the detailed …
Hydration of calcium oxide surface predicted by reactive force field molecular dynamics
In this work, we present the parametrization of Ca–O/H interactions within the reactive force
field ReaxFF, and its application to study the hydration of calcium oxide surface. The force …
field ReaxFF, and its application to study the hydration of calcium oxide surface. The force …
Ab initio study of the hydroxylated surface of amorphous silica: A representative model
A new complete, representative model for the hydroxylated surface of amorphous silica is
presented and characterized by means of periodic DFT calculations. This model accounts …
presented and characterized by means of periodic DFT calculations. This model accounts …
Transport Mediating Core–Shell Photocatalyst Architecture for Selective Alkane Oxidation
The high activation barrier of the C–H bond in methane, combined with the high propensity
of methanol and other liquid oxygenates toward overoxidation to CO2, have historically …
of methanol and other liquid oxygenates toward overoxidation to CO2, have historically …
Silica glass structure generation for ab initio calculations using small samples of amorphous silica
RM Van Ginhoven, H Jónsson, LR Corrales - Physical Review B—Condensed …, 2005 - APS
Multiple small samples of amorphous silica have been generated and optimized using
classical dynamics and the van Beest-Kramer-van Santen (BKS) empirical potential function …
classical dynamics and the van Beest-Kramer-van Santen (BKS) empirical potential function …
Mechanism of interstitial oxygen diffusion in hafnia
We have performed density functional calculations of oxygen incorporation and diffusion in
monoclinic hafnia (H f O 2) for a range of oxygen charge states. The calculations …
monoclinic hafnia (H f O 2) for a range of oxygen charge states. The calculations …
Hydroxide-catalysis bonding for stable optical systems for space
EJ Elliffe, J Bogenstahl, A Deshpande… - … and Quantum Gravity, 2005 - iopscience.iop.org
Abstract Space-based optical systems must be made from lightweight materials which can
withstand significant acceleration and temperature changes. Materials such as ZERODUR® …
withstand significant acceleration and temperature changes. Materials such as ZERODUR® …
Atomic surface of quartz glass induced by photocatalytic green chemical mechanical polishing using the developed SiO 2@ TiO 2 core–shell slurry
High-performance devices of quartz glass demand an atomic surface, which induces a
challenge for chemical mechanical polishing (CMP) with a high material removal rate …
challenge for chemical mechanical polishing (CMP) with a high material removal rate …