Related papers: Chemical complexity in astrophysical simulations: …
Model-based process simulation can be used to derive designs and operating conditions of chemical processes that optimally balance multiple objectives, such as quality, costs, or environmental impacts. This work focuses on identifying…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
The chemistry of an astrophysical environment is closely coupled to its dynamics, the latter often found to be complex. Hence, to properly model these environments a 3D context is necessary. However, solving chemical kinetics within a 3D…
Turbulent reacting flows occur in a variety of engineering applications such as chemical reactors and power generating equipment (gas turbines and internal combustion engines). Turbulent reacting flows are characterized by two main…
Brownian dynamics simulations are an increasingly popular tool for understanding spatially-distributed biochemical reaction systems. Recent improvements in our understanding of the cellular environment show that volume exclusion effects are…
Typical topology optimization methods require complex iterative calculations, which cannot meet the requirements of fast computing applications. The neural network is studied to reduce the time of computing the optimization result, however,…
Simulations inform all aspects of modern astrophysical research, ranging in scale from 1D and 2D test problems that can run in seconds on an astronomer's laptop all the way to large-scale 3D calculations that run on the largest…
Chemical composition of a molecular cloud is highly sensitive to the physical properties of the cloud. In order to obtain the chemical composition around a star forming region, we carry out a two dimensional hydrodynamical simulation of the…
Exoplanet atmospheric modeling is advancing from chemically diverse one-dimensional (1D) models to three-dimensional (3D) global circulation models (GCMs), which are crucial for interpreting observations from facilities like the James Webb…
Numerical methods play an ever more important role in astrophysics. This is especially true in theoretical works, but of course, even in purely observational projects, data analysis without massive use of computational methods has become…
Recently, symbolic computation and computer algebra systems have been successfully applied in systems biology, especially in chemical reaction network theory. One advantage of symbolic computation is its potential for qualitative answers to…
This article concerns two methods for reducing large systems of chemical kinetics equations, namely, the method of intrinsic low-dimensional manifolds (ILDMs) due to Maas and Pope and an iterative method due to Fraser and further developed…
An adpative integration technique for time advancement of particle motion in the context of coupled computational fluid dynamics (CFD) - discrete element method (DEM) simulations is presented in this work. CFD-DEM models provide an accurate…
Numerical simulation of fluids plays an essential role in modeling many physical phenomena, such as weather, climate, aerodynamics and plasma physics. Fluids are well described by the Navier-Stokes equations, but solving these equations at…
Topology optimization of natural convection problems is computationally expensive, due to the large number of degrees of freedom (DOFs) in the model and its two-way coupled nature. Herein, a method is presented to reduce the computational…
Developing a theory of low-mass star formation ($\sim 0.1$ to 3~M$_{\odot}$) remains one of the most elusive and important goals of theoretical astrophysics. The star-formation process is the outcome of the complex dynamics of interstellar…
We present simulations of star forming filaments incorporating - to our knowledge - the largest chemical network used to date on-the-fly in a 3D-MHD simulation. The network contains 37 chemical species and about 300 selected reaction rates.…
Dust plays a key role in the evolution of the ISM and its correct modelling in numerical simulations is therefore fundamental. We present a new and self-consistent model that treats grain thermal coupling with the gas, radiation balance,…
The computational expense of solving non-equilibrium chemistry equations in astrophysical simulations poses a significant challenge, particularly in high-resolution, large-scale cosmological models. In this work, we explore the potential of…
This paper deals with fast simulations of the haemodynamics in large arteries by considering a reduced model of the associated fluid-structure interaction problem, which in turn allows an additional reduction in terms of the numerical…