相关论文: Molecular Dynamics Simulations of Dynamic Force Mi…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
We propose a two-frequency driving scheme in dynamic atomic force microscopy that maximizes the interaction time between tip and sample. Using a stochastic description of the cantilever dynamics, we predict large classical squeezing and a…
A molecular dynamics (MD) simulation was performed to study the propagation of soundwaves in a fluid. Soundwaves are generated by a sinusoidally oscillating wall and annihilated by a locally applied Langevin thermostat near the opposite…
Molecular dynamics simulations have been performed to study frictional slip and its influence on energy dissipation and momentum transfer at atomically smooth solid/water interfaces. By modifying surface chemistry, we investigate the…
The molecular structure of moving contact lines (MCLs) and the emergence of a corresponding macroscopic dissipation have made the MCL a paradigm of fluid dynamics. Through novel averaging techniques that remove capillary waves smearing we…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
The motion of metastable helium atoms travelling through a standing light wave is investigated with a semi-classical numerical model. The results of a calculation including the velocity dependence of the dipole force are compared with those…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
We consider the dynamical super-resolution problem consisting in the recovery of positions and velocities of moving particles from low-frequency static measurements taken over multiple time steps. The standard approach to this issue is a…
Quantum dots (QDs) offer significant potential for applications in quantum information and optoelectronic devices; however, conventional time-resolved spectroscopy cannot generally simultaneously extract both long-lived relaxation dynamics…
Molecular simulation technologies have afforded researchers a unique look into the nanoscale interactions driving physical processes. However, a limitation for molecular dynamics (MD) simulations is that they must be performed on…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
We investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force applied in the coupling region of an adaptive resolution…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
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…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
We demonstrate a cryogenic scanned probe microscope (SPM) that has been modified to be controlled with a haptic device, such that the operator can `feel' the surface of a sample under investigation. This system allows for direct tactile…
Magnetic reconnection in laboratory, space and astrophysical plasmas is often invoked to explain explosive energy release and particle acceleration. However, the timescales involved in classical models within the macroscopic MHD regime are…
We present an alternative approach to pump-probe spectroscopy for measuring fast charge dynamics with an atomic force microscope (AFM). Our approach is based on coherent multifrequency lock-in measurement of the intermodulation between a…