相关论文: Molecular Dynamics Simulations of Dynamic Force Mi…

We followed the collective atomic-scale motion of Na atoms on a vicinal Cu(115) surface within a time scale of pico to nano-seconds using helium spin echo spectroscopy. The well defined stepped structure of Cu(115) allows us to study the…

Molecular dynamics computer simulations are used to investigate thedynamics of a binary mixture of charged (Yukawa) particles with a size-ratio of 1:5. We find that the system undergoes a phase transition where the large particles…

Molecular dynamics simulations, with full Coulomb interaction and self-consistent field emission, are used to examine mutual space-charge interactions between beams originating from several emitter areas, in a planar infinite diode. The…

Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…

Using electrostatic coupling between an AFM tip and a metallic surface as a test interaction, we here present the measurement of the force between the tip and the surface, together with the measurement of the interaction stiffness and the…

We present first-principles total-energy electronic-structure calculations that provide the microscopic mechanism of the Ag atom diffusion between the half unit cells (HUCs) on the Si(111)-(7x7) surface with and without the tip of the…

Molecular models of real fluids are validated by comparing the vapor-liquid surface tension from molecular dynamics (MD) simulation to correlations of experimental data. The considered molecular models consist of up to 28 interaction sites,…

Force distance curves (FCs) are among the most direct measurements performed in atomic force microscopy (AFM), yet their information content is often reduced by filtering and quasi-static interpretation. Here, enabled by a new…

We report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a…

Machine learning force fields have emerged as promising tools for molecular dynamics (MD) simulations, potentially offering quantum-mechanical accuracy with the efficiency of classical MD. Inspired by foundational large language models,…

In molecular dynamics (MD), systems are molecules made up of atoms, and the aim is to determine their evolution over time. MD is based on a numerical resolution algorithm, whose role is to apply the forces generated by the various…

In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…

The mechanical properties of PC12 living cells have been studied at the nanoscale with a Force Feedback Microscope using two experimental approaches. Firstly, the local mechanical impedance of the cell membrane has been mapped…

Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…

The overlapping stage of heavy-ion reactions can be simulated by dynamical microscopical models, such as those built on the basis of the Molecular Dynamics (MD) approaches, allowing to study the fragment formation process. The present…

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…

The design of an atomic force microscope with an all-fiber interferometric detection scheme capable of atomic resolution at about 500 mK is presented. The microscope body is connected to a small pumped 3He reservoir with a base temperature…

The softness of elastic atomic collisions, defined as the average number of collisions each atom undergoes until its energy decorrelates significantly, can have a considerable effect on the decay dynamics of atomic coherence. In this paper…

Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…

We present an implementation of realistic static friction in molecular dynamics (MD) simulations of granular particles. In our model, to break contacts between two particles, one has to apply a finite amount of force, determined by the…