Related papers: New angles on standard force fields: towards a gen…
The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…
The translational dynamics in a repulsive colloidal glass-former is probed by time-resolved X-ray Photon Correlation Spectroscopy. In this dense dispersion of charge-stabilized and magnetic nanoparticles, the interaction potential can be…
We point out that the intrinsic relationship between space and momentum in quantum physics through the uncertainty principle has potential implications for momentum anisotropy in heavy-ion collisions. Using a harmonic oscillator potential…
Particle acceleration and pitch-angle anisotropy resulting from magnetic reconnection are investigated in highly magnetized ion-electron plasmas. By means of fully kinetic particle-in-cell simulations, we demonstrate that magnetic…
In this Review article, a brief description of the stochastic mean-field theory (SMF) for describing reaction dynamics in low-energy heavy-ion collisions at bombarding energies in the vicinity of the Coulomb barrier is presented. In these…
Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
Advances in synthetic methods have spawned an array of nanoparticles and bio-inspired molecules of diverse shapes and interaction geometries. Recent experiments indicate that such anisotropic particles exhibit a variety of 'nonclassical'…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
The solid acids CsH$_2$PO$_4$ and Cs$_7$(H$_4$PO$_4$)(H$_2$PO$_4$)$_8$ pose significant challenges for the simulation of proton transport phenomena. In this work, we use the recently developed machine-learned force field (MLFF) MACE to…
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or…
The effect of surface anisotropy on the distribution of energy barriers in magnetic fine particles of nanometer size is discussed within the framework of the $T\ln(t/\tau_0)$ scaling approach. The comparison between the distributions of the…
This paper studies the effect of anisotropy on sharp or diffuse interfaces models. When the surface tension is a convex function of the normal to the interface, the anisotropy is said to be weak. This usually ensures the lower…
An Antisymmetrized Molecular Dynamics model is used to explore the collision of $^{114}$Cd projectiles with $^{92}$Mo target nuclei at E/A=50 MeV over a broad range in impact parameter. The atomic number (Z), velocity, and emission pattern…
Atomic displacement parameters (ADPs) are crystallographic information that describe the statistical distribution of atoms around an atom site. Anisotropic ADPs by atom were directly derived from classical molecular dynamics (MD)…
A comprehensive theoretical investigation on the field-driven reorientation transitions in uniaxial multilayers with antiferromagnetic coupling is presented. It is based on a complete survey of the one-dimensional solutions for the basic…
Experimental measurements of contact forces are limited to spheres and disks in three and two dimensions, making the evaluation of the shape effect and universality of force distributions and the comparison between experiments and theories…
Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…
We present an analytic model of thermal state-to-state rotationally inelastic collisions of polar molecules in electric fields. The model is based on the Fraunhofer scattering of matter waves and requires Legendre moments characterizing the…