Analytical Formulas of Molecular Ion Abundances and N2H+ Ring in Protoplanetary Disks

We investigate the chemistry of ion molecules in protoplanetary disks, motivated by the detection of N$_2$H$^+$ ring around TW Hya. While the ring inner radius coincides with the CO snow line, it is not apparent why N$_2$H$^+$ is abundant outside the CO snow line in spite of the similar sublimation temperatures of CO and N$_2$. Using the full gas-grain network model, we reproduced the N$_2$H$^+$ ring in a disk model with millimeter grains. The chemical conversion of CO and N$_2$ to less volatile species (sink effect hereinafter) is found to affect the N$_2$H$^+$ distribution. Since the efficiency of the sink depends on various parameters such as activation barriers of grain surface reactions, which are not well constrained, we also constructed the no-sink model; the total (gas and ice) CO and N$_2$ abundances are set constant, and their gaseous abundances are given by the balance between adsorption and desorption. Abundances of molecular ions in the no-sink model are calculated by analytical formulas, which are derived by analyzing the full-network model. The N$_2$H$^+$ ring is reproduced by the no-sink model, as well. The 2D (R-Z) distribution of N$_2$H$^+$, however, is different among the full-network model and no-sink model. The column density of N$_2$H$^+$ in the no-sink model depends sensitively on the desorption rate of CO and N$_2$, and the flux of cosmic ray. We also found that N$_2$H$^+$ abundance can peak at the temperature slightly below the CO sublimation, even if the desorption energies of CO and N$_2$ are the same.Comment: accepted to Ap

Multiple paths of deuterium fractionation in protoplanetary disks

We investigate deuterium chemistry coupled with the nuclear spin-state chemistry of H$_2$ and H$_3^+$ in protoplanetary disks. Multiple paths of deuterium fractionation are found; exchange reactions with D atoms, such as HCO$^+$ + D, are effective in addition to those with HD. In a disk model with grain sizes appropriate for dark clouds, the freeze-out of molecules is severe in the outer midplane, while the disk surface is shielded from UV radiation. Gaseous molecules, including DCO$^+$, thus become abundant at the disk surface, which tends to make their column density distribution relatively flat. If the dust grains have grown to millimeter size, the freeze-out rate of neutral species is reduced, and the abundances of gaseous molecules, including DCO$^+$ and N$_2$D$^+$, are enhanced in the cold midplane. Turbulent diffusion transports D atoms and radicals at the disk surface to the midplane, and stable ice species in the midplane to the disk surface. The effects of turbulence on chemistry are thus multifold; while DCO$^+$ and N$_2$D$^+$ abundances increase or decrease depending on the regions, HCN and DCN in the gas and ice are much reduced at the innermost radii, compared with the model without turbulence. When cosmic rays penetrate the disk, the ortho-to-para ratio (OPR) of H$_2$ is found to be thermal in the disk, except in the cold ($\lesssim 10$ K) midplane. We also analyze the OPR of H$_3^+$ and H$_2$D$^+$, as well as the main reactions of H$_2$D$^+$, DCO$^+$, and N$_2$D$^+$ to analytically derive their abundances in the cold midplane.Comment: accepted to Ap

From Prestellar to Protostellar Cores II. Time Dependence and Deuterium Fractionation

We investigate the molecular evolution and D/H abundance ratios that develop as star formation proceeds from a dense-cloud core to a protostellar core, by solving a gas-grain reaction network applied to a 1-D radiative hydrodynamic model with infalling fluid parcels. Spatial distributions of gas and ice-mantle species are calculated at the first-core stage, and at times after the birth of a protostar. Gas-phase methanol and methane are more abundant than CO at radii $r\lesssim 100$ AU in the first-core stage, but gradually decrease with time, while abundances of larger organic species increase. The warm-up phase, when complex organic molecules are efficiently formed, is longer-lived for those fluid parcels in-falling at later stages. The formation of unsaturated carbon chains (warm carbon-chain chemistry) is also more effective in later stages; C$^+$, which reacts with CH$_4$ to form carbon chains, increases in abundance as the envelope density decreases. The large organic molecules and carbon chains are strongly deuterated, mainly due to high D/H ratios in the parent molecules, determined in the cold phase. We also extend our model to simulate simply the chemistry in circumstellar disks, by suspending the 1-D infall of a fluid parcel at constant disk radii. The species CH$_3$OCH$_3$ and HCOOCH$_3$ increase in abundance in $10^4-10^5$ yr at the fixed warm temperature; both also have high D/H ratios.Comment: accepted to ApJ. 55 pages, 7 figures, 3 table

Molecular-Cloud-Scale Chemical Composition I: Mapping Spectral Line Survey toward W51 in the 3 mm Band

We have conducted a mapping spectral line survey toward the Galactic giant molecular cloud W51 in the 3 mm band with the Mopra 22 m telescope in order to study an averaged chemical composition of the gas extended over a molecular cloud scale in our Galaxy. We have observed the area of $25' \times 30'$, which corresponds to 39 pc $\times$ 47 pc. The frequency ranges of the observation are 85.1 - 101.1 GHz and 107.0 - 114.9 GHz. In the spectrum spatially averaged over the observed area, spectral lines of 12 molecular species and 4 additional isotopologues are identified. An intensity pattern of the spatially-averaged spectrum is found to be similar to that of the spiral arm in the external galaxy M51, indicating that these two sources have similar chemical compositions. The observed area has been classified into 5 sub-regions according to the integrated intensity of $^{13}$CO($J=1-0$) ($I_{\rm ^{13}CO}$), and contributions of the fluxes of 11 molecular lines from each sub-region to the averaged spectrum have been evaluated. For most of molecular species, 50 % or more of the flux come from the sub-regions with $I_{\rm ^{13}CO}$ from 25 K km s$^{-1}$ to 100 K km s$^{-1}$, which does not involve active star forming regions. Therefore, the molecular-cloud-scale spectrum observed in the 3 mm band hardly represents the chemical composition of star forming cores, but mainly represents the chemical composition of an extended quiescent molecular gas. The present result constitutes a sound base for interpreting the spectra of external galaxies at a resolution of a molecular cloud scale ($\sim10$ pc) or larger.Comment: Accepted for publication in Ap