Chemistry in Protoplanetary Disks: A Sensitivity Analysis

TL;DR

This study assesses how uncertainties in chemical reaction rates influence molecular abundances in protoplanetary disks, identifying key reactions needing more precise rate measurements to improve astrochemical models.

Contribution

It provides a sensitivity analysis of chemical reaction rate uncertainties on molecular abundances in disks, highlighting reactions that require better rate determinations.

Findings

Key molecules show varying sensitivity to rate uncertainties.

Column densities of some molecules are robust, others vary significantly.

Approximately a hundred reaction rates need more accurate measurements.

Abstract

We study how uncertainties in the rate coefficients of chemical reactions in the RATE06 database affect abundances and column densities of key molecules in protoplanetary disks. We randomly varied the gas-phase reaction rates within their uncertainty limits and calculated the time-dependent abundances and column densities using a gas-grain chemical model and a flaring steady-state disk model. We find that key species can be separated into two distinct groups according to the sensitivity of their column densities to the rate uncertainties. The first group includes CO, C$^+$, H$_3^+$, H$_2$O, NH$_3$, N$_2$H$^+$, and HCNH$^+$. For these species, the column densities are not very sensitive to the rate uncertainties but the abundances in specific regions are. The second group includes CS, CO$_2$, HCO$^+$, H$_2$CO, C$_2$H, CN, HCN, HNC and other, more complex species, for which high abundances and abundance uncertainties co-exist in the same disk region, leading to larger scatters in the column densities. However, even for complex and heavy molecules, the dispersion in their column densities is not more than a factor of ~4. We perform a sensitivity analysis of the computed abundances to rate uncertainties and identify those reactions with the most problematic rate coefficients. We conclude that the rate coefficients of about a hundred of chemical reactions need to be determined more accurately in order to greatly improve the reliability of modern astrochemical models. This improvement should be an ultimate goal for future laboratory studies and theoretical investigations.