Chemical post-processing of magneto-hydrodynamical simulations of star-forming regions: robustness and pitfalls

Abstract

A common approach to model complex chemistry in numerical simulations is via post-processing of existing magneto-hydrodynamic simulations, relying on computing the evolution of chemistry over the dynamic history of a subset of particles from within the raw simulation. Here, we validate such a technique, assessing its ability to recover the abundances of chemical species, using the chemistry package KROME. We also assess, for the first time, the importance of the main free input parameters, by means of a direct comparison with a self-consistent state-of-the-art simulation in which chemistry was directly coupled to hydrodynamics. We have found that the post-processing is highly reliable, with an accuracy at the percent level, even when the most relaxed input parameters are employed. In particular, our results show that the number of particles used does not affect significantly the average properties, although it suppresses the appearance of possibly important spatial features. On the other hand, the choice of the integration time-step plays a crucial role. Longer integration time-steps can produce large errors, as the post-processing solution will be forced towards chemical equilibrium, a condition that does not always necessarily apply. When the interpolation-based reconstruction of chemical properties is performed, the errors further increase up to a factor of $\sim 2$. Concluding, our results suggest that this technique is extremely useful when exploring the relative quantitative effect of different chemical parameters and/or networks, without the need of re-running simulations multiple times, but some care should be taken in the choice of particles sub-sample and integration time-step.

arXiv comment11 pages, 6 figures, 3 tables

References in corpus (43)

• GIZMO: A New Class of Accurate, Mesh-Free Hydrodynamic Simulation Methods
• Our astrochemical heritage
• Observing the gas temperature drop in the high-density nucleus of L 1544
• Modeling Molecular Hydrogen and Star Formation in Cosmological Simulations
• Astrochemistry and compositions of planetary systems
• Binding energies: new values and impact on the efficiency of chemical desorption
• The Spatial Distribution of Complex Organic Molecules in the L1544 Pre-stellar Core
• On the internal structure of starless cores. II. A molecular survey of L1498 and L1517B
• CO Depletion and Deuterium Fractionation in Prestellar Cores
• Implementing Molecular Hydrogen in Hydrodynamic Simulations of Galaxy Formation
• Accurate, Meshless Methods for Magneto-Hydrodynamics
• Modelling CO formation in the turbulent interstellar medium
• The Degree of CO Depletion in Pre-stellar Cores
• Star formation and molecular hydrogen in dwarf galaxies: a non-equilibrium view
• Deep into the structure of the first galaxies: SERRA views
• The impact of chemistry on the structure of high-z galaxies
• Interpreting ALMA Observations of the ISM During the Epoch of Reionisation
• SIGAME simulations of the [CII], [OI] and [OIII] line emission from star forming galaxies at z ~ 6
• Probing Cosmic Dawn with Emission Lines: Predicting Infrared and Nebular Line Emission for ALMA and JWST
• Benchmarking spin-state chemistry in starless core models
• Non-equilibrium chemistry and cooling in the diffuse interstellar medium - I. Optically thin regime
• Starbursting [O III] emitters and quiescent [C II] emitters in the reionization era
• The effects of metallicity, UV radiation and non-equilibrium chemistry in high-resolution simulations of galaxies
• The natural emergence of the correlation between H2 and star formation rate surface densities in galaxy simulations
• Why does ammonia not freeze out in the center of pre-stellar cores?
• Predicting FIR lines from simulated galaxies
• A chemical model for the interstellar medium in galaxies
• A detailed framework to incorporate dust in hydrodynamical simulations
• The [CII]--SFR correlation in dwarf galaxies across cosmic time
• Seeds of Life in Space (SOLIS). III. Zooming into the methanol peak of the pre-stellar core L1544
• A simple model for molecular hydrogen chemistry coupled to radiation hydrodynamics
• A new proxy to estimate the cosmic-ray ionisation rate in dense cores
• The effect of non-equilibrium metal cooling on the interstellar medium
• Simulating the H2 content of high-redshift galaxies
• The 3D structure of CO depletion in high-mass prestellar regions
• Deuterium fractionation and H2D+ evolution in turbulent and magnetized cloud cores
• Chemical evolution during the formation of a protoplanetary disk
• Reproducing the CO-to-H${}_2$ conversion factor in cosmological simulations of Milky Way-mass galaxies
• Fast deuterium fractionation in magnetized and turbulent filaments
• An efficient method for determining the chemical evolution of gravitationally collapsing prestellar cores
• Influence of galactic arm scale dynamics on the molecular composition of the cold and dense ISM I. Observed abundance gradients in dense clouds
• Ambipolar diffusion and the molecular abundances in prestellar cores
• Structure, Dynamics and Deuterium Fractionation of Massive Pre-Stellar Cores

Cited by in corpus (6)

• A 3D physico-chemical model of a pre-stellar core. I. Environmental and structural impact on the distribution of CH${}_3$OH and $c$-C${}_3$H${}_2$
• The evolution of HCO${}^{+}$ in molecular clouds using a novel chemical post-processing algorithm
• Non-Equilibrium Abundances Treated Holistically (NEATH): the molecular composition of star-forming clouds
• Mapping Synthetic Observations to Prestellar Core Models: An Interpretable Machine Learning Approach
• Impact of cosmic-ray propagation on the chemistry and ionisation fraction of dark clouds
• Gas phase Elemental abundances in Molecular cloudS (GEMS). X. Observational effects of turbulence on the chemistry of molecular clouds