Related papers: A Metadynamics-Based Framework for Free Energy Sur…
Laser-assisted electron scattering (LAES), a light-matter interaction process that facilitates energy transfer between strong light fields and free electrons, has so far been observed only in gas phase. Here we report on the observation of…
The search for refining 3D LiDAR data has attracted growing interest motivated by recent techniques such as supervised learning or generative model-based methods. Existing approaches have shown the possibilities for using diffusion models…
Medical image segmentation is crucial for clinical diagnosis and treatment planning. Traditional methods typically produce a single segmentation mask, failing to capture inherent uncertainty. Recent generative models enable the creation of…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
We introduce a meshfree collocation framework to model the phase change from liquid to vapor at or above the boiling point. While typical vaporization or boiling simulations focus on the vaporization from the bulk of the fluid, here we…
We investigate the jump motion among potential energy minima of a Lennard-Jones model glass former by extensive computer simulation. From the time series of minima energies, it becomes clear that the energy landscape is organized in…
The purpose of this communication is to discuss the simulation of a free surface compressible flow between two fluids, typically air and water. We use a two fluid model with the same velocity, pressure and temperature for both phases. In…
The phase diagram of soft spheres with size dispersion has been studied by means of an optimized Monte Carlo algorithm which allows to equilibrate below the kinetic glass transition for all sizes distribution. The system ubiquitously…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…
We present the Bidimensional Exploration of the warm-Temperature Ionised gaS (BETIS) project, designed for the spatial and spectral study of the diffuse ionised gas (DIG) in a selection of nearby spiral galaxies observed with the MUSE…
Gas-liquid-solid multiphase systems are ubiquitous in engineering applications, e.g. inkjet printing, spray drying and coating. Developing a numerical framework for modelling these multiphase systems is of great significance. An improved,…
The ability to map and estimate the activity of radiological source distributions in unknown three-dimensional environments has applications in the prevention and response to radiological accidents or threats as well as the enforcement and…
Quantitatively mapping three-dimensional (3D) flow, diffusion, and particle density in crowded living cells remains challenging because most dynamic optical microscopy measurements are effectively planar and existing analysis methods…
Liquid crystals are synthetic and biological viscoelastic anisotropic soft matter materials that combine liquid fluidity with crystal anisotropy and find use in optical devices, sensor/actuators, lubrication, super-fibers. Frequently…
Ultrafast multistage electron transfer (ET) in molecular systems with multiple redox centers is fundamental to photochemical energy conversion, including processes in natural photosynthesis, molecular optoelectronics, and organic…
Pore-scale simulations accurately describe transport properties of fluids in the subsurface. These simulations enhance our understanding of applications such as assessing hydrogen storage efficiency and forecasting CO$_2$ sequestration…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
Diffusion models (DMs) excel in photo-realistic image synthesis, but their adaptation to LiDAR scene generation poses a substantial hurdle. This is primarily because DMs operating in the point space struggle to preserve the curve-like…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
Large-eddy simulations (LES) are widely-used for computing high Reynolds number turbulent flows. Spatial filtering theory for LES is not without its shortcomings, including how to define filtering for wall-bounded flows, commutation errors…