相关论文: Implementation of chemistry in the Athena++ code

Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…

Chemical kinetics plays an important role in governing the thermal evolution in reactive flows problems. The possible interactions between chemical species increase drastically with the number of species considered in the system. Various…

We present an implementation of an adaptive ray tracing (ART) module in the Athena hydrodynamics code that accurately and efficiently handles the radiative transfer involving multiple point sources on a three-dimensional Cartesian grid. We…

Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…

Astrophysical fluid flow studies often encompass a wide range of physical processes to account for the complexity of the system under consideration. In addition to gravity, a proper treatment of thermodynamic processes via continuum…

Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…

Simple and complex organic molecules (COMs) are observed along different phases of star and planet formation and have been successfully identified in prestellar environments such as dark and translucent clouds. Yet the picture of organic…

Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…

We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…

We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…

We present an implementation of alchemical free energy simulations at the quantum mechanical level by directly interpolating the electronic Hamiltonian. The method is compatible with any level of electronic structure theory and requires…

Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trained on many different chemical elements and domains, these…

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…

Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…

(Abridged) We present an implementation of stellar evolution and chemical feedback for smoothed particle hydrodynamics (SPH) simulations. We consider the timed release of individual elements by both massive (Type II supernovae and stellar…

This document explores the potential of quantum computing in Thermal Science. Conceived as a living document, it will be continuously updated with experimental findings and insights for the research community in Thermal Science. By…

Understanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to reevaluate the important rate and thermodynamic…

This is a summary of the 2013 release of the plasma simulation code Cloudy. Cloudy models the ionization, chemical, and thermal state of material that may be exposed to an external radiation field or other source of heating, and predicts…

Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…

Low-temperature plasmas are partially ionized gases, where ions and neutrals coexist in a highly reactive environment. This creates a rich chemistry, which is often difficult to understand in its full complexity. In this work, we develop a…