Investigations of water/oxide interfaces by molecular dynamics simulations

R Wang, ML Klein, V Carnevale… - Wiley Interdisciplinary …, 2021 - Wiley Online Library
Water/oxide interfaces are ubiquitous on earth and show significant influence on many
chemical processes. For example, understanding water and solute adsorption as well as …

Sodium halide adsorption and water structure at the α-alumina (0001)/water interface

R Wang, M DelloStritto, RC Remsing… - The Journal of …, 2019 - ACS Publications
Alumina is one of the most abundant minerals and has a wide range of industrial
applications, with catalysis as one of the most important. Of particular relevance for catalysis …

Molecular-level understanding of the influence of ions and water on HMGB1 adsorption induced by surface hydroxylation of titanium implants

DTS Ranathunga, A Arteaga, CC Biguetti… - Langmuir, 2021 - ACS Publications
Due to its excellent chemical and mechanical properties, titanium has become the material
of choice for orthopedic and dental implants to promote rehabilitation via bone anchorage …

Mesoscopic Model for Reversible Adsorption Stage of Albumin and Fibrinogen on TiO2 Surface

X Wu, C Wang, P Hao, F He, Z Yao… - The Journal of …, 2024 - ACS Publications
The competitive behavior of proteins in the reversible adsorption stage plays a crucial role in
determining the composition of the protein layer and the subsequent biological responses to …

Self-Limiting Adsorption of WO3 Oligomers on Oxide Substrates in Solution

M Müllner, J Balajka, M Schmid… - The Journal of …, 2017 - ACS Publications
Electrochemical surface science of oxides is an emerging field with expected high impact in
developing, for instance, rationally designed catalysts. The aim in such catalysts is to …

Molecular dynamics simulations of BSA absorptions on pure and formate-contaminated rutile (1 1 0) surface

X Wu, P Hao, F He, Z Yao, X Zhang - Applied Surface Science, 2020 - Elsevier
Titanium dioxide is easily contaminated by carboxylic acid (mainly formate) in ambient
environments. Although numerous studies have proven that the removal of contamination …

Icelike water molecules with single hydrogen bond donor on the surface of nano anatase and rutile particles by IR spectroscopy

T Khan, M Han, X Kong, D Qu, J Bai, Z Wang… - Chemical Physics …, 2024 - Elsevier
The hydration behavior of TiO 2 nanoparticles was studied by molecular dynamics
simulations and a novel IR ratio spectroscopy method. It was found that the hydration water …

Molecular investigations of tripeptide adsorption onto TiO2 surfaces: Synergetic effects of surface nanostructure, hydroxylation and bioactive ions

T Zheng, Y Zhang, C Wu, L Zhou, PT Cummings - Applied Surface Science, 2020 - Elsevier
Micro-/nano-topographies on the surface of titanium-based biomaterials are critical features
responsible for protein adsorptions, and investigations into the underlying molecular …

Functionalized TiO2 Surfaces Facilitate Selective Receptor-Recognition and Modulate Biological Function of Bone Morphogenetic Protein-2

M Wang, Q Wang, K Wang, X Lu - The Journal of Physical …, 2018 - ACS Publications
Titanium dioxide (TiO2) is a promising biomedical material because it can be modified with
various functional groups. However, the mechanism of the interaction between …

Molecular Investigation of the Initial Nucleation of Calcium Phosphate on TiO2 Substrate: The Effects of Surface Nanotopographies

T Zheng, C Wu, Y Zhang, M Chen… - Crystal Growth & …, 2018 - ACS Publications
Nucleation and biomineralization of apatite on titanium-based material surfaces is crucial to
improve surface biocompatibility, osseointegration, and rapid bone ingrowth in biomedical …