Related papers: A Reactive Molecular Dynamics Model for Uranium/Hy…
The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property…
Reactive flows for rarefied gas mixtures involve a multi-scale transport characterized by particle collisions and free streaming, and non-equilibrium physics containing multi-species interactions, and chemical non-equilibrium. These flows…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
When studying high-dimensional dynamical systems such as macromolecules, quantum systems and polymers, a prime concern is the identification of the most probable states and their stationary probabilities or free energies. Often, these…
Modeling atmospheric chemistry is complex and computationally intense. Given the recent success of Deep neural networks in digital signal processing, we propose a Neural Network Emulator for fast chemical concentration modeling. We consider…
Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating…
This paper presents a comprehensive numerical framework for simulating radiation-plasma systems. The radiative transfer process spans multiple flow regimes due to varying fluid opacity across different regions, necessitating a robust…
In studies of the interstellar medium in galaxies, radiative transfer models of molecular emission are useful for relating molecular line observations back to the physical conditions of the gas they trace. However, doing this requires…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Considerable information about the early-stage dynamics of heavy-ion collisions is encoded in the rapidity dependence of measurements. To leverage the large amount of experimental data, we perform a systematic analysis using…
Non-local energy transfer between bound electronic states close to the ionisation threshold is employed for efficient state preparation in dilute atom systems from technological foundations to quantum computing. The generalisation to…
It is necessary to estimate the expected energy usage of a building to determine how to reduce energy usage. The expected energy usage of a building can be reliably simulated using a Building Energy Model (BEM). Many of the numerous input…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
A covariant energy density functional is calibrated using a principled Bayesian statistical framework informed by experimental binding energies and charge radii of several magic and semi-magic nuclei. The Bayesian sampling required for the…
The study of chemical reactions in aqueous media is very important for its implications in several fields of science, from biology to industrial processes. Modelling these reactions is however difficult when water directly participates in…
We present a systematic theory of chemically active emulsions in the hydrodynamic limit by constructing a thermodynamically consistent framework in which the equilibrium is broken by chemo-stating of fuel molecules. For ternary solutions…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…