Related papers: Molecular Dynamics for Low Temperature Plasma-Surf…
Progress on researches in the field of molecules at cold and ultracold temperatures is reported in this review. It covers extensively the experimental methods to produce, detect and characterize cold and ultracold molecules including…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
We describe a method to compute photon-matter interaction and atomic dynamics with X-ray lasers using a hybrid code based on classical molecular dynamics and collisional-radiative calculations. The forces between the atoms are dynamically…
Molecular dynamics (MD) simulations can model the interactions between macromolecules with high spatiotemporal resolution but at a high computational cost. By combining high-throughput MD with Markov state models (MSMs), it is now possible…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
Cooling atoms to ultralow temperatures has produced a wealth of opportunities in fundamental physics, precision metrology, and quantum science. The more recent application of sophisticated cooling techniques to molecules, which has been…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
A strongly coupled ultracold plasma can be used as an excellent test platform for studying many-body interactions associated with various plasma phenomena. In this paper we discuss an approach that makes possible creation of the…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
The friction and adhesion between elastic bodies are strongly influenced by the roughness of the surfaces in contact. Here we develop a multiscale molecular dynamics approach to contact mechanics, which can be used also when the surfaces…
In this work, we demonstrate a new system for the examination of gas interactions with surfaces via Atom Probe Tomography. This system provides the capability to examine the surface and subsurface interactions of gases with a wide range of…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Ring polymer molecular dynamics (RPMD) is an accurate method for calculating thermal chemical reaction rates. It has recently been discovered that low-temperature calculations are strongly affected by the simulation parameters. Here, for…
Ultracold dipolar atoms and molecules provide a flexible quantum simulation platform for studying strongly interacting many-body systems. Determining microscopic Hamiltonian parameters of the simulator is crucial for it to be useful. We…
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)…
Condensed Matter Physics (CMP) seeks to understand the microscopic interactions of matter at the quantum and atomistic levels, and describes how these interactions result in both mesoscopic and macroscopic properties. CMP overlaps with many…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…
We report a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. We study the contact area and the interfacial separation from small contact (low load) to full…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…