Related papers: Molecular dynamics simulations of surface modifica…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
In recent years, collisional charging has been proposed to promote the growth of pebbles in early phases of planet formation. Ambient pressure in protoplanetary disks spans a wide range from below $10^{-9}$ mbar up to way beyond mbar. Yet,…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Tribological properties of materials play an important role in engineering applications. Up to now, a number of experimental studies have identified correlations between tribological parameters and the mechanical response. Using molecular…
Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…
The ability to use external magnetic fields to influence the microstructure in polycrystalline materials has potential applications in microstructural engineering. To explore this potential and to understand the complex interactions between…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
The strong influence of the electron dynamics provides the possibility of controlling the expansion of laser-produced plasmas by appropriately shaping the laser pulse. A simple irradiation scheme is proposed to tailor the explosion of large…
The potential barrier model considering an additional current that can lead to the high-gradient breakdowns in accelerating structures is proposed. An oscillatory resonance feature of the field emission current from a double-layer metal…
We consider a one-dimensional elastic membrane, which is pushed by growing filaments. The filaments tend to grow by creating local protrusions in the membrane and this process has surface energy and bending energy costs. Although it is…
Efficient generation of charge carriers from a metallic surface is a critical challenge in a wide variety of applications including vacuum microelectronics and photo-electrochemical devices. Replacing semiconductors with vacuum/gas as the…
As a model system of the adsorption process of anti-corrosion additives on a metal surface, molecular dynamics simulations of benzotriazole (BTA) molecules with copper slabs were completed. As a force field, ReaxFF was used to simulate both…
Two-dimensional Molecular Dynamics simulations are used to model the free surface flow of spheres falling down an inclined chute. The interaction between the particles in our model is assumed to be subjected to the Hertzian contact force…
A plasma model is presented for the formation of ``cathode spots'' and subsequent crater development near field emission sites on a copper surface in the presence of a strong dc electric field. Adding to previously published models, we…
Electrokinetic flows of an aqueous NaCl solution in nanochannels with negatively charged surfaces are studied using molecular dynamics (MD) simulations. The four transport coefficients that characterise the response to weak electric and…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Understanding the electron dynamics and transport in metallic and semiconductor nanostructures -- such as metallic nanoparticles, thin films, quantum wells and quantum dots -- represents a considerable challenge for today's condensed matter…
In this study we have studied the initial stage of the nanosecond-pulsed discharge development in liquid phase. Modeling predicts that in the case of fast rising strong nonhomogeneous electric fields in the vicinity of high voltage pin…
One of the most promising applications in nanoscience is the design of new materials to improve water permeability and selectivity of nanoporous membranes. Understanding the molecular architecture behind these fascinating structures and how…
The microstructure of materials evolves through chemical reactions and mechanical stress, often strongly coupled in phenomena such as pressure solution or crystallization pressure. This article presents MASKE: a simulator to address the…