Related papers: Dynamic coupling between particle-in-cell and atom…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
In the high field region at the head of a discharge streamer, the electron energy distribution develops a long tail. In negative streamers, these electrons can run away and contribute to energetic processes such as terrestrial gamma-ray and…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
We report on 3D-3V particle-in-cell simulations of fast-ion energy-loss rates in cold, weakly-magnetized, weakly-coupled plasma where the electron gyroradius, $\rho_{e}$, is comparable to or less than the Debye length, $\lambda_{De}$, and…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
The problem of self-consistently coupling kinetic runaway-electron physics to the macroscopic evolution of the plasma is addressed by dividing the electron population into a bulk and a tail. A probabilistic closure is adopted to determine…
A one dimensional trap model for a thermally activated classical particle is introduced to simulate driven dynamics in presence of "ageing" effects. The depth of each trap increases with the time elapsed since the particle has fallen into…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
Using the Dominant Reaction Pathways method, we perform an ab-initio quantum-mechanical simulation of a conformational transition of a peptide chain. The method we propose makes it possible to investigate the out-of-equilibrium dynamics of…
Tokamak start-up is characterized by low electron densities and strong electric fields, in order to quickly raise the plasma current and temperature, allowing the plasma to fully ionize and magnetic flux surfaces to form. Such conditions…
Recently, we have experimentally demonstrated a continuous loading mechanism for an optical dipole trap from a guided atomic beam [1]. The observed evolution of the number of atoms and temperature in the trap are consequences of the unusual…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
Accurately capturing and simulating multiscale systems is a formidable challenge, as both spatial and temporal scales can span many orders of magnitude. Rigorous upscaling methods not only ensure efficient computation, but also maintains…
This paper presents a nonlinear reaction-diffusion-fluid system that simulates radiofrequency ablation within cardiac tissue. The model conveys the dynamic evolution of temperature and electric potential in both the fluid and solid regions,…
We develop a ray-tracing model for laser-plasma interaction suitable for coupling in-line into kinetic particle-in-cell plasma simulation. The model is based on inverse Bremsstrahlung absorption and includes oblique incidence effects and…
I give an overview of rare event simulation techniques to generate dynamical pathways across high free energy barriers. The methods on which I will concentrate are the reactive flux approach, transition path sampling, (replica-exchange)…
Active drops refer to drops with the ability to self-migrate: these drops typically attain this ability by virtue of containing of active particles that derive energy from their environment and undergo directed motion inside the drops,…
Disruptions in tokamak plasmas may lead to the generation of runaway electrons that have the potential to damage plasma-facing components. Improved understanding of the runaway generation process requires interpretative modelling of…
We study the electromagnetic coupling and concomitant heating of a particle in a miniaturized trap close to a solid surface. Two dominant heating mechanisms are identified: proximity fields generated by thermally excited currents in the…
The plasma dynamics resulting from the simultaneous impact, of two equal, ultra-intense laser pulses, in two spatially separated spots, onto a dense target is studied via particle-in-cell (PIC) simulations. The simulations show that…