Related papers: On-the-fly CASPT2 surface hopping dynamics
Two-dimensional electronic spectroscopy (2DES) is one of the most powerful spectroscopic techniques, capable of attaining a nearly complete picture of a quantum system including its couplings, quantum coherence properties and its real-time…
An elastic sheet that deforms near a solid substrate in a viscous fluid is a situation relevant to various dynamical processes in biology, geophysics and engineering. Here, we study the relaxation dynamics of an elastic plate resting on a…
We present a lattice-gas (generalised Ising) model for liquid droplets on solid surfaces. The time evolution in the model involves two processes: (i) Single-particle moves which are determined by a kinetic Monte Carlo algorithm. These…
We present a wavelet-based adaptive method for computing 3D multiscale flows in complex, time-dependent geometries, implemented on massively parallel computers. While our focus is on simulations of flapping insects, it can be used for other…
We study the deformation and dynamics of droplets in time-dependent flows using 3D numerical simulations of two immiscible fluids based on the lattice Boltzmann model (LBM). Analytical models are available in the literature, which assume…
A general diffuse interface model with a realistic equation of state (e.g. Peng-Robinson equation of state) is proposed to describe the multi-component two-phase fluid flow based on the principles of the NVT-based framework which is a…
This paper presents a novel methodology for the direct numerical modeling and simulation of turbulent flows. The kinetic model equation is firstly extended to turbulent flow with the account of coupled evolution of kinetic, thermal, and…
There has been renewed interest in the frequency dependent specific heat of supercooled liquids in recent years with computer simulation studies exploring the whole frequency range of relaxation. The simulation studies can thus supplement…
Two-dimensional electronic spectroscopy (2DES) provides rich information about how the electronic states of molecules, proteins, and solid-state materials interact with each other and their surrounding environment. Atomistic molecular…
The dynamic properties of fluid, including density, surface tension, diffusivity and viscosity, are temperature-dependent and can significantly influence the flow dynamics of mesoscopic non-isothermal systems. To capture the correct…
The rich structures arising from the impingement dynamics of water drops onto solid substrates at high velocities are investigated numerically. Current methodologies in the aircraft industry estimating water collection on aircraft surfaces…
We present an anisotropic mesh adaptation procedure based on Riemannian metrics for the simulation of two-phase incompressible flows with non-matching densities. The system dynamics are governed by the Cahn-Hilliard Navier-Stokes (CHNS)…
We propose an 'automatic' approach to analyze the results of the on-the-fly trajectory surface hopping simulation on the multi-channel nonadiabatic photoisomerization dynamics by considering the trajectory similarity and the configuration…
In multiphase flow phenomena, bubbles and droplets are advected, deformed, break up into smaller ones, and coalesce with each other. A primary challenge of classical computational fluid dynamics (CFD) methods for such flows is to…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
We study the dynamics of a droplet moving on an inclined rough surface in the absence of inertial and viscous stress effects. In this case, the dynamics of the droplet is a purely geometric motion in terms of the wetting domain and the…
In this work we present, for the first time, a computational fluid dynamics tool for the simulation of the metered discharge in a pressurized metered dose inhaler. The model, based on open-source software, adopts the Volume-Of-Fluid method…
Condensation is an important aspect of many flow applications due to the universal presence of humidity in the air at ambient conditions. For direct numerical simulations of such flows, simulating the gas phase as a mixture characterized by…
Simulating multiscale flows with moving boundaries, such as hypersonic multi-body separation and flows in micro-electro-mechanical systems (MEMS), requires robust numerical methods that couple mesh deformation with complex flow physics.…
We study the phenomenon of the "walking droplet", by means of numerical fluid dynamics simulations using the Smoothed Particle Hydrodynamics numerical method. This phenomenon occurs when a millimetric drop is released on the surface of an…