相关论文: pyJac: analytical Jacobian generator for chemical …
This paper introduces a new platform to accelerate the modeling of complex aerothermochemical interactions in new turbomachines, turbo-reactors, to decarbonise chemical processes. While previous work has aerothermally demonstrated the…
Accurate simulation to dynamics of axial piston pump (APP) is essential for its design, manufacture and maintenance. However, limited by computation capacity of CPU device and traditional solvers, conventional iteration methods are…
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…
Quantum circuits constructed from Josephson junctions and superconducting electronics are key to many quantum computing and quantum optics applications. Designing these circuits involves calculating the Hamiltonian describing their quantum…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
We introduce PyMGal, a Python package for generating optical mock observations of galaxies from hydrodynamical simulations. PyMGal reads the properties of stellar particles from these simulations and generates spectral energy distributions…
Developing new molecular compounds is crucial to address pressing challenges, from health to environmental sustainability. However, exploring the molecular space to discover new molecules is difficult due to the vastness of the space. Here…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
The cost of combustion simulations is often dominated by the evaluation of net production rates of chemical species and mixture thermodynamics (thermochemistry). Execution on computing accelerators (XPUs) like graphic processing units…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
Physical reservoir computing (PRC) is a computing framework that harnesses the intrinsic dynamics of physical systems for computation. It offers a promising energy-efficient alternative to traditional von Neumann computing for certain…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Biology is perhaps the most complex of the sciences, given the incredible variety of chemical species that are interconnected in spatial and temporal pathways that are daunting to understand. Their interconnections lead to emergent…
We present version 3.4 of the CalcHEP software package which is designed for effective evaluation and simulation of high energy physics collider processes at parton level. The main features of CalcHEP are the computation of Feynman…
The stringent regulatory requirements on nitrogen oxides (NOx) emissions from diesel compression ignition engines require accurate and reliable models for real time monitoring and diagnostics. Although traditional methods such as physical…
Stochastic fluctuations of molecule numbers are ubiquitous in biological systems. Important examples include gene expression and enzymatic processes in living cells. Such systems are typically modelled as chemical reaction networks whose…
This report presents the implementation details of the chemical explosive mode analysis (CEMA), using analytical Jacobian formulation, into OpenFOAM.
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
Paints and coatings undergo a variety of physical and chemical changes under environmental exposures. Accurate prediction of these changes is important for the applications of coatings. This work presents a novel approach to modeling…
This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…