相关论文: On-the-fly CASPT2 surface hopping dynamics
Excited-state nonadiabatic simulations with quantum mechanics/molecular mechanics (QM/MM) are essential to understand photoinduced processes in explicit environments. However, the high computational cost of the underlying quantum chemical…
Two-dimensional Molecular Dynamics simulations are used to model the free surface flow of spheres falling down an inclined chute. The interaction between the particles in our model is assumed to be subjected to the Hertzian contact force…
We propose a physical setup that can be used to simulate the quantum dynamics of the Ising model with present-day technology. Our scheme consists of electrons floating on superfluid helium which interact via Coulomb forces. In the limit of…
A complete, self-contained mathematical framework for modelling the coupled aeroelastic and flight dynamic behaviour of free-flying flexible aircraft subject to atmospheric gust encounters is presented. The framework integrates three…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
The secret to the spectacular flight capabilities of flapping insects lies in their wings, which are often approximated as flat, rigid plates. Real wings are however delicate structures, composed of veins and membranes, and can undergo…
We are developing a new continuum gyrokinetic code, Gkeyll, for use in edge plasma simulations, and here present initial simulations of turbulence on open field lines with model sheath boundary conditions. The code implements an energy…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
The Phase-Field Method (PFM) is employed to simulate two-phase flows with the fully-coupled Cahn-Hilliard-Navier-Stokes (CHNS) equations governing the temporal evolution. The methodology minimizes the total energy functional, accounting for…
The paper is devoted to two-phase flow simulations and investigates the ability of a diffusive interface Cahn-Hilliard Volume-of-Fluid model to capture the dynamics of the air-sea interface at geophysically relevant Reynolds numbers. It…
Simulations of gas-solid mixtures are used in many scientific and industrial applications. Two-Fluid Smoothed Particle Hydrodynamics (TFSPH) is an approach when gas and solids are simulated with different sets of particles interacting via…
The large deformations and break up of circular 2D liquid patches in a high Reynolds number (Re=1000) gas flow are investigated numerically. The 2D, plane flow Navier--Stokes equations are directly solved with explicit tracking of the…
This article covers thermodynamic, dynamic, and kinetic models that are suitable for the analysis of wetting, adsorption, and related interfacial phenomena in colloidal and multiphase systems. Particular emphasis is made on describing…
Understanding the dynamics of drops on polymer-coated surfaces is crucial for optimizing applications such as self-cleaning materials or microfluidic devices. While the static and dynamic properties of deposited drops have been well…
This work presents a fully coupled combustor turbine simulation framework applied to the MYTHOS aeroengine, developed within the Horizon Europe project MYTHOS, aimed at assessing the impact of Sustainable Aviation Fuels (SAFs) and hydrogen…
An efficient compositional framework is developed for simulation of CO2 storage in saline aquifers during a full-cycle injection, migration and post-migration processes. Essential trapping mechanisms, including structural, dissolution, and…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
High-speed disperse multiphase flows are present in numerous environmental and engineering applications with complex interactions between turbulence, shock waves, and particles. Compared to its incompressible counterpart, compressible…
The gas dynamics under external force field is essentially associated with multiple scale nature due to the large variations of density and local Knudsen number. Single scale fluid dynamic equations, such as the Boltzmann and Navier-Stokes…
To simulate the dynamics of fluid with polydisperse particles on macroscale level, one has to solve hydrodynamic equations with several relaxation terms, representing momentum transfer from fluid to particles and vice versa. For small…