Related papers: A general potential for molecular dynamics of ion-…
Droplet motion over a surface with wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics. GROMACS and Visual Molecular Dynamics (VMD) were used for simulation and intermittent…
Using molecular dynamics simulations we study the static and dynamic properties of spherical nanoparticles (NPs) embedded in a disordered and polydisperse polymer network. Purely repulsive (RNP) as well as weakly attractive (ANP) polymer-NP…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate…
Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices.…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
Bombardment of a solid surface with a broad, obliquely-incident ion beam frequently produces nanoscale surface ripples. The primary obstacle that prevents the adoption of ion bombardment as a nano-fabrication tool is the high density of…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
The alignment of permanent dipole moments and the resulting spontaneous orientation polarization (SOP) is commonly observed in evaporated neat films of polar organic molecules and leads to a so-called giant surface potential. In case of…
The features of the azimuthal-angle overfocusing of atoms sputtered from the surface of the Ni (001) face are studied by molecular dynamics computer simulation. The signal of overfocused atoms is found to be multi-valued with respect to the…
In this work, we analytically examine the validity of molecular dynamics for a soft potential system by considering a simple one-dimensional system with a piecewise continuous linear repulsive potential wall having a constant slope $a$. We…
The dynamics of colloidal particles in potential energy landscapes have mainly been investigated theoretically. In contrast, here we discuss the experimental realization of potential energy landscapes with the help of light fields and the…
We present a general computational scheme based on molecular dynamics (m.d.) simulation for calculating the chemical potential of adsorbed molecules in thermal equilibrium on the surface of a material. The scheme is based on the calculation…
In the transition from nuclear matter to finite nuclei, complex finite-size effects which characterise open systems arise, in relation with either the nuclear surface or the bulk. In addition, the non-equilibrium character of the process,…
On the proper timescale, amorphous solids can flow. Solid flow can be observed macroscopically in glaciers or lead pipes, but it can also be artificially enhanced by creating defects. Ion Beam Sputtering (IBS) is a technique in which ions…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
While the surface charge of solid particles is a direct consequence of their synthesis, the one of suspended oil drops depends on the adsorption equilibrium of the surrounding molecules. The presence of salt raises the polarity of the water…
The particle contact model is important for powder simulations. Although several contact models have been proposed, their validity has not yet been well established. Therefore, we perform molecular dynamics (MD) simulations to clarify the…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
Diffraction patterns produced by grazing scattering of fast atoms from insulator surfaces are used to examine the atom-surface interaction. The method is applied to He atoms colliding with a LiF(001) surface along axial crystallographic…
The jumping-droplet condensation, namely the out-of-plane jumping of condensed droplets upon coalescence, has been a promising technical innovation in the fields of energy harvesting, droplet manipulation, thermal management, etc., yet is…