Related papers: Constriction and contact impedance of ceramic soli…
The ion distribution of electrolytes near interfaces with dielectric contrast has important consequences for electrochemical processes and many other applications. To date, most studies of such systems have focused on geometrically simple…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Indium phosphide and derived compound semiconductors are materials often involved in high-efficiency solar water splitting due to their versatile opto-electronic properties. Surface corrosion, however, typically deteriorates the performance…
Lubrication forces depend to a high degree on elasticity, texture, charge, chemistry, and temperature of the interacting surfaces. Therefore, by appropriately designing surface properties, we may tailor lubrication forces to reduce…
Understanding the performance of electrochemical energy storage systems requires probing the electrochemical properties at each layer and interface during cell operation. While traditional onboard and operando methods can measure impedance,…
Thermal welding of polymer-polymer interfaces is important for integrating polymeric elements into devices. When two different polymers are joined, the strength of the weld depends critically on the degree of immiscibility. We perform…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
A microscopic configuration-interaction (CI) methodology is introduced to enable bottom-up Schroedinger-equation emulation of unconventional superconductivity in ultracold optical traps. We illustrate the method by exploring the properties…
It is known that beyond a critical speed, the straight contact line of a partially-wetting liquid destabilizes into a corner. In one of the earliest theoretical works exploring this phenomenon, [L. Limat and H. A. Stone, Europhys. Lett.…
Solid state batteries have emerged as a potential next-generation energy storage device due to safety and energy density advantages. Development of electrolyte is one of the most important topics in solid state batteries. Electrochemical…
Long-ranged electrostatic interactions in electrolytes modify their contact angles on charged substrates in a scale and geometry dependent manner. For angles measured at scales smaller than the typical Debye screening length, the wetting…
The paper addresses the problem of a Mode III interfacial crack advancing quasi-statically in a heterogeneous composite material, that is a two-phase material containing elastic inclusions, both soft and stiff, and defects, such as…
Inhomogeneous charge distributions have important repercussions on electrostatic interactions in systems of charged particles but are often difficult to examine theoretically. We investigate how electrostatic interactions are influenced by…
The friction and adhesion between elastic bodies are strongly influenced by the roughness of the surfaces in contact. Here we develop a multiscale molecular dynamics approach to contact mechanics, which can be used also when the surfaces…
Semipermeable silica membranes are attractive as protective coatings for metal electrocatalysts such as platinum but their impact on the catalytic properties has not been fully understood. Here, we develop a first principles formalism to…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
The effective solid liquid interfacial tension (SL IFT) between pure liquids and rough solid surfaces is studied through coarse grained simulations. Using the dissipative particle dynamics method, we design solid liquid interfaces,…
The resistance of multilayers with interface roughness on a length scale which is large compared to the atomic spacing is computed in several cases via the Boltzmann equation. This type of roughness is common in magnetic multilayers. When…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…