相关论文: pyJac: analytical Jacobian generator for chemical …
In many scientific fields, there is an interest in understanding the way in which complex chemical networks evolve. The chemical networks which researchers focus upon, have become increasingly complex and this has motivated the development…
Estimating reaction rates and chemical stability is fundamental, yet efficient methods for large-scale simulations remain out of reach despite advances in modeling and exascale computing. Direct simulation is limited by short timescales;…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
BlackJAX is a library implementing sampling and variational inference algorithms commonly used in Bayesian computation. It is designed for ease of use, speed, and modularity by taking a functional approach to the algorithms' implementation.…
Computational elements in thermodynamics have become increasingly important in contemporary chemical-engineering research and practice. However, traditional thermodynamics instruction provides little exposure to computational…
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,…
We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks…
We find ourselves on the brink of an exciting era in observational astrophysics, driven by groundbreaking facilities like JWST, Euclid, Rubin, Roman, SKA, or ELT. Simultaneously, computational astrophysics has shown significant strides,…
Motivated by the work of Cooper & Showman, we revisit the chemical relaxation method, which seeks to enhance the computational efficiency of chemical-kinetics calculations by replacing the chemical network with a handful of independent…
Optimizing an industrial-scale supercritical water gasification process requires detailed knowledge of chemical reaction pathways, rates, and product yields. Laboratory-scale reactors are employed to develop this knowledge base. The…
As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important in order to bring this novel…
Hydrocarbon pyrolysis is a complex chemical reaction system at extreme temperature and pressure conditions involving large numbers of chemical reactions and chemical species. Only two kinds of atoms are involved: carbons and hydrogens. Its…
Higher-fidelity entry simulations can be enabled by integrating finer thermo-chemistry models into compressible flow physics. One such class of models are State-to-State (StS) kinetics, which explicitly track species populations among…
As a competitive recovery method for heavy oil, In-Situ Combustion (ISC) shows its great potential accompanied by technological advances in recent years. Reservoir simulation will play an indispensable role in the prediction of the…
We introduce JAX-LaB, a differentiable, Python-based Lattice Boltzmann simulation library designed for modeling multiphase and multiphysics fluid dynamics problems in hydrologic, geologic, and engineered porous media settings. The library…
Epithelial tissues dynamically reshape through local mechanical interactions among cells, a process well captured by vertex models. Yet their many tunable parameters make inference and optimization challenging, motivating computational…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
Electrostatic interactions play crucial roles in biophysical processes such as protein folding and molecular recognition. Poisson-Boltzmann equation (PBE)-based models have emerged as widely used in modeling these important processes.…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
The PYTHIA program can be used to generate high-energy-physics `events', i.e. sets of outgoing particles produced in the interactions between two incoming particles. The objective is to provide as accurate as possible a representation of…