Related papers: On-the-fly CASPT2 surface hopping dynamics
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
One of the prevailing challenges in Computational Fluid Dynamics is accurate simulation of two-phase flows involving heat and mass transfer across the fluid interface. This is currently an active field of research, which is to some extend…
The accurate mathematical modeling of droplet impact dynamics on micro-structured surfaces is fundamental to understanding and predicting complex fluid behaviors relevant to a wide range of engineering and scientific applications. In…
In the present work we compare reliability of several most widely used reduced detailed chemical kinetic schemes for hydrogen-air and hydrogen-oxygen combustible mixtures. The validation of the schemes includes detailed analysis of 0D and…
A systematic study based on the self-consistent dynamical simulations is presented for the spontaneous evolution of an isolated thin solid droplet on a rigid substrate, which is driven by the surface drift diffusion induced by the…
In this work, we present a method for simulating the large-scale deformation and crumpling of thin, elastoplastic sheets. Motivated by the physical behavior of thin sheets during crumpling, two different formulations of the governing…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
The paper develops a method for the numerical simulation of a free-surface flow of incompressible viscous fluid around a streamlined body. The body is a rigid stationary construction partially submerged in the fluid. The application we are…
In many interfacial flow systems, variations of surface properties lead to novel and interesting behaviors. In this work a three-dimensional model of flow dynamics for multicomponent vesicles is presented. The surface composition is modeled…
M2C (Multiphysics Modeling and Computation) is an open-source software for simulating multi-material fluid flows and fluid-structure interactions under extreme conditions, such as high pressures, high temperatures, shock waves, and large…
Modern air vehicles perform a wide range of operations, including transportation, defense, surveillance, and rescue. These aircraft can fly in calm conditions but avoid operations in gusty environments, encountered in urban canyons, over…
We propose a particle-based method to simulate thin-film fluid that jointly facilitates aggressive surface deformation and vigorous tangential flows. We build our dynamics model from the surface tension driven Navier-Stokes equation with…
Multi-particle collision dynamics (MPCD) is a mesoscopic simulation method to simulate fluid particle-like flows. MPCD has been widely used to simulate various problems in condensed matter. In this study, hydrostatic behavior of gas in the…
Tensor network algorithms can efficiently simulate complex quantum many-body systems by utilizing knowledge of their structure and entanglement. These methodologies have been adapted recently for solving the Navier-Stokes equations, which…
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
Liquid droplets sliding along solid surfaces are a frequently observed phenomenon in nature, e.g., raindrops on a leaf, and in everyday situations, e.g., drops of water in a drinking glass. To model this situation, we use a phase field…
An extension to the classical FPV model is developed for transcritical real-fluid combustion simulations in the context of finite volume, fully compressible, explicit solvers. A double-flux model is developed for transcritical flows to…
Inversions of airborne EM data are often an iterative process, not only requiring that the researcher be able to explore the impact of changing components such as the choice of regularization functional or model parameterization, but also…