Graphene–Titanium Interfaces from Molecular Dynamics Simulations

Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations

The boundary layer at solid-liquid interfaces is a unique reaction environment that poses significant scientific challenges to characterize and understand by experimentation alone. Using ab initio molecular dynamics (AIMD) methods, we report on the structure and dynamics of boundary layer formation, cation mobilization and carbonation under geologic carbon sequestration scenarios (T = 323 K and...

Molecular Dynamics Simulations of Polymers and Micelles at Interfaces

Molecular Dynamics Simulations of PVA / Pt(111) Interfaces

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Molecular Dynamics Simulations of Protein Adsorption at Interfaces

Proteins can often adsorb irreversibly at fluid/fluid interfaces; the understanding of the adsorption mechanism has relevance across a variety of industrial (e.g. the creation of stable emulsions) and biological (e.g. biofilm formation) processes. I performed molecular dynamics simulations of two surfactant proteins as they interact with air/water and oil/water interfaces, describing the origin...

Molecular-dynamics simulations of interfaces between water and crystalline urea

Molecular-dynamics simulations of several water-crystalline urea interfaces have been performed. The structure and dynamics of water close to the urea crystal surface are discussed in terms of density profiles, positional and orientational distribution functions, and diffusion coefficients. The water structure close to the interface is strongly determined by the structure of the crystal surface...