Related papers: MXE: A package for simulating long-term diffusive …
We present a multiscale simulation approach for hydroxide transport in aqueous solutions of potassium hydroxide, combining ab initio molecular dynamics (AIMD) simulations with force field ensemble averaging and lattice Monte Carlo…
Diffusion-based motion planners have achieved state-of-the-art results on benchmarks such as nuPlan, yet their evaluation within closed-loop production autonomous driving stacks remains largely unexplored. Existing evaluations abstract away…
Accurate analytical and numerical modeling of multiscale systems is a daunting task. The need to properly resolve spatial and temporal scales spanning multiple orders of magnitude pushes the limits of both our theoretical models as well as…
Safety-critical traffic simulation plays a crucial role in evaluating autonomous driving systems under rare and challenging scenarios. However, existing approaches often generate unrealistic scenarios due to insufficient consideration of…
Nonlinear mixed effects modeling is a powerful tool when analyzing data from several entities in an experiment. In this paper, we present NLMEModeling, a package for mixed effects modeling in Wolfram Mathematica. NLMEModeling supports mixed…
We experimentally investigate a scheme for studying lattice transport phenomena, based on the controlled momentum-space dynamics of ultracold atomic matter waves. In the effective tight-binding models that can be simulated, we demonstrate…
Nano-scale fluid transport has vast applications spanning from water desalination to biotechnology [1,2]. It is possible to pump fluids in nano-conduits using pressure gradients [3], thermal methods [4], electric [5,6] and magnetic fields…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
Plasmonic hot carrier devices extract excited carriers from metal nanostructures before equilibration, and have the potential to surpass semiconductor light absorbers. However their efficiencies have so far remained well below theoretical…
Generative models such as diffusion models, excel at capturing high-dimensional distributions with diverse input modalities, e.g. robot trajectories, but are less effective at multi-step constraint reasoning. Task and Motion Planning (TAMP)…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
We present results on tagged particle diffusion in a meso-scale lattice model for sheared amorphous material in athermal quasi-static conditions. We find a short time diffusive regime and a long time diffusive regime whose diffusion…
We present a novel approach to solve the advection-diffusion equation under arbitrary transporting fields using a quantum-inspired 'Schrodingerisation' technique for Hamiltonian simulation. Although numerous methods exist for solving…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-equilibrium many-body quantum systems, with few parallels in…
A simple similarity has been proposed for kinetic (e.g., particle-in-cell) simulations of plasma transport that can effectively address the longstanding challenge of reconciling the tiny Debye length with the vast system size. This applies…
Diffusion models have demonstrated remarkable success in various image generation tasks, but their performance is often limited by the uniform processing of inputs across varying conditions and noise levels. To address this limitation, we…
Dynamical systems often exhibit the emergence of long-lived coherent sets, which are regions in state space that keep their geometric integrity to a high extent and thus play an important role in transport. In this article, we provide a…
Mathematically modeling complex transport phenomena at the molecular level can be a powerful tool for identifying transport mechanisms and predicting macroscopic properties. We use two different stochastic time series models, parameterized…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…