Mixing and diffusion in protoplanetary disc chemistry

¹ Space Research Institute, Austrian Academy of Sciences, Schmiedlstr. 6, 8042, Graz, Austria
e-mail: peter.woitke@oeaw.ac.at
² Centre for Exoplanet Science, University of St Andrews, North Haugh, St Andrews, KY16 9SS, UK
³ School of Physics & Astronomy, University of St. Andrews, North Haugh, St. Andrews KY16 9SS, UK
⁴ Kapteyn Astronomical Institute, University of Groningen, PO Box 800, 9700 AV Groningen, The Netherlands
⁵ Faculty of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS Delft, The Netherlands
⁶ Max Planck Institute for Extraterrestrial Physics, Giessenbachstrasse, 85741 Garching, Germany

Received: 20 July 2022
Accepted: 23 September 2022

Abstract

We develop a simple iterative scheme to include vertical turbulent mixing and diffusion in PRODIMO thermo-chemical models for protoplanetary discs. The models are carefully checked for convergence towards the time-independent solution of the reaction-diffusion equations, as, for example, used in exoplanet atmosphere models. A series of five TTauri disc models is presented where we vary the mixing parameter α_mix from zero to 10⁻² and take into account: (a) the radiative transfer feedback of the opacities of icy grains that are mixed upwards; and (b) the feedback of the changing molecular abundances on the gas temperature structure caused by exothermic reactions, and increased line heating and cooling. We see considerable changes in the molecular and ice concentrations in the disc. The most abundant species (H₂, CH₄, CO, the neutral atoms in higher layers, and the ices in the midplane) are transported both up and down, and at the locations where these abundant chemicals finally decompose, for example by photo processes, the release of reaction products has important consequences for all the other molecules. This generally creates a more active chemistry, with a richer mixture of ionised, atomic, molecular, and ice species, and new chemical pathways that are not relevant in the unmixed case. We discuss the impact on three spectral observations caused by mixing and find that: (i) icy grains can reach the observable disc surface where they cause ice absorption and emission features at IR to far-IR wavelengths; (ii) mixing increases the concentrations of certain neutral molecules observable by mid-IR spectroscopy, in particular OH, HCN, and C₂H₂; and (iii) mixing can change the optical appearance of CO in ALMA line images and channel maps, where strong mixing would cause the CO molecules to populate the distant midplane.