Related papers: Revealing Local Field Effects at the Electrical Do…
Polyelectrolytes under confinement are crucial for energy storage and for understanding biomolecular functions. Using molecular dynamics simulations, we analyze a polyelectrolyte solution confined between two oppositely charged planar…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Using molecular simulation, we assess the impact of an electric field on the properties of water, modeled with the SPC/E potential, over a wide range of states and conditions. Electric fields of the order of $0.1V/$\AA and beyond are found…
Local field potentials (LFPs) are routinely measured experimentally in brain tissue, and exhibit strong low-pass frequency filtering properties, with high frequencies (such as action potentials) being visible only at very short distances…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
While fluids near a solid surface are at the core of applications in energy storage/conversion, electrochemistry/electrowetting and adsorption/catalysis, their nanoscale behavior remains only partially deciphered. Beyond conventional…
We present results from a fully kinetic particle-in-cell (PIC) simulation of direct current magnetron sputtering (dcMS) in a 2D cylindrically symmetric geometry. The particle-in-cell model assumes an electrostatic approximation and includes…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
Electrochemical kinetics at electrode-electrolyte interfaces limit performance of devices including fuel cells and batteries. While the importance of moving beyond Butler-Volmer kinetics and incorporating the effect of electronic density of…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
Electrophoretic deposition is a method of choice for generating coatings thanks to its ease of implementation and its ability to produce coatings of relatively large thicknesses in a single step process. While this process also benefits…
In vivo, eukaryotic cells are embedded in a matrix environment, where they grow and develop. Generally, this extracellular matrix (ECM) is an anisotropic fibrous structure, through which macromolecules and biochemical signaling molecules at…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Achieving large-scale kinetic modelling is a crucial task for the development and optimization of modern plasma devices. With the trend of decreasing pressure in applications such as plasma etching, kinetic simulations are necessary to…
Graphitic micro-particles coated with thin layers in solution are technologically interesting as they can be manipulated with electric fields. Modeling the electrical manipulation of submerged layered micro-particles analytically or…
We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible…
We propose a theoretical ground for emissive capacitively coupled radio-frequency plasma sheath under low pressure. The rf sheath is assumed to be collisionless, and oscillates with external source. A known sinusoidal voltage instead of…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…