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 …
Oxide surfaces as environmental interfaces
Environmental molecular surface science is an expanding area of current research. This
review focuses on advances in the molecular level understanding of oxide surfaces as they …
review focuses on advances in the molecular level understanding of oxide surfaces as they …
The silica–water interface: how the silanols determine the surface acidity and modulate the water properties
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 …
behavior in contact with water plays a critical role in a variety of geochemical and …
Effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial bonding using molecular dynamics (MD) simulation
L Chu, L Luo, TF Fwa - Construction and Building Materials, 2019 - Elsevier
The effects of aggregate mineral surface anisotropy on asphalt-aggregate interfacial
bonding have not been studied so far. This paper presents a research that applied …
bonding have not been studied so far. This paper presents a research that applied …
Molecular dynamics analysis of moisture effect on asphalt-aggregate adhesion considering anisotropic mineral surfaces
L Luo, L Chu, TF Fwa - Applied Surface Science, 2020 - Elsevier
The objective of this work is to analyze the effect of moisture on the bonding and debonding
behaviors between asphalt and aggregates based on molecular dynamics (MD) simulation …
behaviors between asphalt and aggregates based on molecular dynamics (MD) simulation …
Force field for mica-type silicates and dynamics of octadecylammonium chains grafted to montmorillonite
Layered silicates are widely used in nanotechnology and composite materials. We describe
a force field for phyllosilicates (mica, montmorillonite, and pyrophyllite) on the basis of …
a force field for phyllosilicates (mica, montmorillonite, and pyrophyllite) on the basis of …
Investigating the deterioration mechanism of adhesion between asphalt and aggregate interface under acid rain erosion
YJ Meng, J Lai, SY Mo, GP Fang, SW Deng… - Applied Surface …, 2023 - Elsevier
To further reveal the effect of acid rain on the interfacial adhesion of asphalt mixtures,
molecular dynamics (MD) simulation was used to investigate the interfacial damage …
molecular dynamics (MD) simulation was used to investigate the interfacial damage …
Simulations of the quartz (1011)/water interface: a comparison of classical force fields, ab initio molecular dynamics, and X-ray reflectivity experiments
Classical molecular dynamics (CMD) simulations of the (101̅1) surface of quartz interacting
with bulk liquid water are performed using three different classical force fields, Lopes et al …
with bulk liquid water are performed using three different classical force fields, Lopes et al …
Thermodynamics of water confined in porous calcium-silicate-hydrates
Water within pores of cementitious materials plays a crucial role in the damage processes of
cement pastes, particularly in the binding material comprising calcium-silicate-hydrates (C …
cement pastes, particularly in the binding material comprising calcium-silicate-hydrates (C …
Oxide/water interfaces: how the surface chemistry modifies interfacial water properties
The organization of water at the interface with silica and alumina oxides is analysed using
density functional theory-based molecular dynamics simulation (DFT-MD). The interfacial …
density functional theory-based molecular dynamics simulation (DFT-MD). The interfacial …