Related papers: A general potential for molecular dynamics of ion-…
The influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $initio$ simulations as it simultaneously requires an accurate quantum mechanical description of the underlying potential energy surface (PES)…
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…
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…
We consider a Hamiltonian system that models the scattering of helium atoms off a copper surface. The interaction between the He and the Cu atoms is described by a corrugated Morse potential. Using corrugation coefficients values in the…
The analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…
The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
We apply a theoretical approach, originally introduced to describe aeolian ripples formation in sandy deserts, to the study of surface instability in ion sputtered surfaces. The two phenomena are distinct by several orders of magnitudes and…
Active droplets undergoing micellar solubilization can self-propel themselves by emitting filled micelles from their surface and are by nature anti-chemotactic. These droplets get repelled by their own trail of filled micelles or by other…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
The precise regulation of chemical decompositions in energetic materials, whether towards rapid ignition or stable endurance, requires atomic-scale principles governing reactivity, which remain elusive yet. Herein, we resolve this challenge…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
In reverse osmosis (RO) and nanofiltration (NF) membranes, the polymer structure and interactions with solvent and solutes dictate the permeability and selectivity. However, these interactions have not been fully characterized within…
Emergent phenomena share the fascinating property of not being obvious consequences of the design of the system in which they appear. This characteristic is no less relevant when attempting to simulate such phenomena, given that the outcome…
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Hypothesis: We test whether the wettability of nanoparticles (NPs) straddling at an air/water surface or oil/water interface can be extrapolated from sessile drop-derived macroscopic contact angles (mCAs) on planar substrates, assuming that…
This paper presents a new method, based on the well-known method of moments (MoM), for the numerical electromagnetic analysis of scattering and radiation from metallic or dielectric structures, or both structure types in the same…
We study solid surface morphology created by off-normal ion-beam sputtering with an atomistic, solid-on-solid model of sputter erosion. With respect to an earlier version of the model, we extend this model with the inclusion of lateral…