Related papers: Reacting condensed phase explosives in direct cont…
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…
A new computational method is presented to resolve hydrodynamic interactions acting on solid particles immersed in incompressible host fluids. In this method, boundaries between solid particles and host fluids are replaced with a continuous…
We present a novel scattering emulator utilizing the complex scaling method to enhance nuclear reaction analysis. This approach leverages a single set of reduced bases, allowing for efficient and simultaneous emulation across multiple…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
A theory for chemical reaction dynamics in condensed phase systems based on the generalized Langevin formalism of Grote and Hynes is presented. A microscopic approach to calculate the dynamic friction is developed within the framework of a…
We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body…
The simulation of granular media is usually done either with event-driven codes that treat collisions as instantaneous but have difficulty with very dense packings, or with molecular dynamics methods that approximate rigid grains using a…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure methods. Here we describe the gradient theory of…
An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…
We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…
Direct studies of intense laser-solid interactions is still of great challenges, because of the many coupled physical mechanisms, such as direct laser heating, ionization dynamics, collision among charged particles, and electrostatic or…
This paper presents a novel approach to numerically describe the interactions between rigid bodies, with a special focus on robotic grasping. Some of the more common approaches used to address such issues rely on satisfaction of a set of…
A quantum system interacting with a dilute gas experiences irreversible dynamics. The corresponding master equation can be derived within two different approaches: The fully quantum description in the low-density limit and the semiclassical…
An improved linear model is developed for elasto-plastic and adhesive contact. New correlations are proposed and validated to estimate the key input parameters of the model, including contact stiffness, yield point, maximum pull-off force…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We present a loosely coupled scheme for the numerical simulation of the cardiac electro-fluid-structure interaction problem, whose solution is typically computationally intensive due to the need to suitably treat the coupling of the…
Entanglement lies at the heart of quantum mechanics and in recent years has been identified as an essential resource for quantum information processing and computation. Creating highly entangled multi-particle states is therefore one of the…
This paper presents a novel particle method to compute strongly coupled incompressible fluid and rigid bodies. The method adopts a velocity-based formulation and utilizes the linear complementarity problem for the incompressibility…
Dynamics of ethylene autoignition and Deflagration-to-Detonation Transition (DDT) in a one-dimensional shock tube are numerically investigated using a skeletal chemistry including 10 species and 10 reactions. Different combustion modes are…