Related papers: Accurate Force Field Parameters and pH Resolved Su…
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and alternate theoretical explanations.…
Thermoplastic starch (TPS) is an excellent film-forming material, and adding fillers such as tetramethylammonium-montmorillonite (TMA-MMT) clay has significantly expanded its use in packaging applications. We first used all-atom (AA)…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
Mechanical contact between solids is almost exclusively modeled in Lagrangian frameworks. While these frameworks have been developed extensively and applied successfully to numerous contact problems, they generally require complex…
With their celebrated structural and chemical flexibility, perovskite oxides have served as a highly adaptable material platform for exploring emergent phenomena arising from the interplay between different degrees of freedom. Molecular…
Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science it remains unclear…
This paper presents an efficient and quantitative phase-field model for elastically heterogeneous alloys that ensures the two mechanical compatibilities$\unicode{x2014}$static and kinematic, in conjunction with chemical equilibrium within…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
Understanding solid-liquid interfaces at the atomic-scale is key to improved performance of heterogeneous catalysts, electrodes and membranes. Here we combine unique specimen design, record atomic resolution in situ electron microscopy, and…
Particles bound to an interface interact because they deform its shape. The stresses that result are fully encoded in the geometry and described by a divergence-free surface stress tensor. This stress tensor can be used to express the force…
A theory is presented which allows us to accurately calculate the surface tensions and the surface potentials of electrolyte solutions. Both the ionic hydration and the polarizability are taken into account. We find a good correlation…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
This study presents an advanced numerical framework that integrates experimentally acquired Atomic Force Microscope (AFM) data into high-fidelity simulations for adhesive rough contact problems, bridging the gap between experimental physics…
The electrolyte (comprising of solute ions and solvents) flow-through the porous media is frequently encountered in nature or in many engineering applications, such as the electrochemical systems, manufacturing of composites, oil…
We present a computational method for solving the coupled problem of chemical transport in a fluid (blood) with binding/unbinding of the chemical to/from cellular (platelet) surfaces in contact with the fluid, and with transport of the…
A method for the direct patterning of electrostatic potential at the surface of hydroxyapatite is presented here. Micro-domains of surface potential have been created on hydroxyapatite coatings by a 20 keV focused electron beam with minimal…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
Accurate models of alkali and halide ions in aqueous solution are necessary for computer simulations of a broad variety of systems. Previous efforts to develop ion force fields have generally focused on reproducing experimental measurements…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…