Evolution of complex organic molecules in hot molecular cores

International audienceContext. Hot molecular cores (HMCs) are intermediate stages of high-mass star formation and are also known for their rich chemical reservoirs and emission line spectra at (sub-)mm wavebands. Complex organic molecules (COMs) such as methanol (CH3OH), ethanol (C2H5OH), dimethyl ether (CH3OCH3), and methyl formate (HCOOCH3) produce most of these observed lines. The observed spectral feature of HMCs such as total number of emission lines and associated line intensities are also found to vary with evolutionary stages. Aims: We aim to investigate the spectral evolution of these COMs to explore the initial evolutionary stages of high-mass star formation including HMCs. Methods: We developed various 3D models for HMCs guided by the evolutionary scenarios proposed by recent empirical and modeling studies. We then investigated the spatio-temporal variation of temperature and molecular abundances in HMCs by consistently coupling gas-grain chemical evolution with radiative transfer calculations. We explored the effects of varying physical conditions on molecular abundances including density distribution and luminosity evolution of the central protostar(s) among other parameters. Finally, we simulated the synthetic spectra for these models at different evolutionary timescales to compare with observations. Results: Temperature has a profound effect on the formation of COMs through the depletion and diffusion on grain surface to desorption and further gas-phase processing. The time-dependent temperature structure of the hot core models provides a realistic framework for investigating the spatial variation of ice mantle evaporation as a function of evolutionary timescales. We find that a slightly higher value (15 K) than the canonical dark cloud temperature (10 K) provides a more productive environment for COM formation on grain surface. With increasing protostellar luminosity, the water ice evaporation font (~100 K) expands and the spatial distribution of gas phase abundances of these COMs also spreads out. We calculated the temporal variation of the radial profiles of these COMs for different hot core models. These profiles resemble the so-called jump profiles with relative abundances higher than 10-9 within the evaporation font will furthermore be useful to model the observed spectra of hot cores. We present the simulated spectra of these COMs for different hot core models at various evolutionary timescales. A qualitative comparison of the simulated and observed spectra suggests that these self-consistent hot core models can reproduce the notable trends in hot core spectral variation within the typical hot core timescales of 105 year. These models predict that the spatial distribution of various emission line maps will also expand with evolutionary time; this feature can be used to constrain the relative desorption energies of the molecules that mainly form on the grain surface and return to the gas phase via thermal desorption. The detailed modeling of the thermal structure of hot cores with similar masses along with the characterization of the desorption energies of different molecules can be used to constrain the luminosity evolution of the central protostars. The model predictions can be compared with high resolution observation that can probe scales of a few thousand AU in high-mass star forming regions such as from Atacama Large Millimeter/submillimeter Array (ALMA). We used a spectral fitting method to analyze the simulated spectra and find that it significantly underestimates some of the physical parameters such as temperature. The coupling of chemical evolution with radiative transfer models will be particularly useful to decipher the physical structure of hot cores and also to constrain the initial evolutionary stages of high-mass star formation. Appendices are available in electronic form at http://www.aanda.or