相关论文: On-the-fly CASPT2 surface hopping dynamics

The paper concerns the construction of a compressible liquid-vapor relaxation model which is able to capture the metastable states of the non isothermal van der Waals model as well as saturation states. Starting from the Gibbs formalism, we…

We propose and study a one-dimensional model which consists of two cross-diffusion systems coupled via a moving interface. The motivation stems from the modelling of complex diffusion processes in the context of the vapor deposition of thin…

The open-source code FESTIM (Finite Element Simulation of Tritium In Materials) is a powerful user-friendly software for hydrogen transport simulations. Up to now, it was capable of addressing various hydrogen transport problems with…

We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…

Our work is motivated by the analysis of ash plume dynamics, arising in the study of volcanic eruptions. Such phenomena are characterized by large Reynolds number (exceeding $10^7$) and a large number of polydispersed particles~[1]. Thus,…

Chemical control of the spontaneous motion of a reactive oil droplet moving on a glass substrate under an aqueous phase is reported. Experimental results show that the self-motion of an oil droplet is confined on an acid-treated glass…

We introduce a variational method for simulating the dynamics of interacting open quantum spin systems. The method is based on the spin phase-space representation and variationally targets the Husimi-$Q$ function with an ansatz based on a…

We investigated the behavior of H$_2$, main constituent of the gas phase in dense clouds, after collision with amorphous solid water (ASW) surfaces, one of the most abundant chemical species of interstellar ices. We developed a general…

Given the need to develop zero-carbon combustors for power and aircraft engine applications, $S_d$ of a turbulent premixed flame, especially for H$_2$-air, is of immediate interest. The present study investigates 3D DNS cases of premixed…

Molecular dynamics simulations of miscible and partially miscible binary Lennard--Jones mixtures are used to study the dynamics and thermodynamics of vapor condensation onto a non-volatile liquid drop in the canonical ensemble. When the…

This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…

We present a hydro-geomechanical model for subsurface methane hydrate systems. Our model considers kinetic hydrate phase change and non-isothermal, multi-phase, multi-component flow in elastically deforming soils. The model accounts for the…

Numerical simulation of high-speed turbulent water jets in air and its validation with experimental data has not been reported in the literature. It is therefore aimed to simulate the physics of these high-speed water jets and compare the…

Making general particle transport simulation for high-energy physics (HEP) single-instruction-multiple-thread (SIMT) friendly, to take advantage of accelerator hardware, is an important alternative for boosting the throughput of simulation…

Computational fluid dynamics (CFD) in many cases requires designing 3D models manually, which is a tedious task that requires specific skills. In this paper, we present a novel method for performing CFD directly on scanned 3D point clouds.…

This work introduces CLIP, a CUDA-accelerated phase-field lattice Boltzmann framework for simulating immiscible two-phase flows with high density and viscosity ratios in both two- and three-dimensional domains. By leveraging GPU…

Variational multiscale (VMS) methods offer a robust framework for handling under-resolved flow scales without resorting to problem-specific turbulence models. Here, we propose and assess a dynamic, term-by-term VMS stabilized formulation…

Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…

This study investigates the use of machine learning based mesh adaptivity, specifically mesh movement methods (UM2N), with depth integrated non-hydrostatic shallow water models. Motivation for this comes from the need for models which…

Subsurface sequestration of CO2 has received attention from the global scientific community in response to climate change concerns due to higher concentrations of CO2 in the atmosphere. Mathematical models have thus been developed to aid…