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Register a new userA New Method for Simulating Photoprocesses in Astrochemical Models
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Added by
Christopher Shingledecker
Publication date
2021
fields
Physics
and research's language is
English
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We propose a new model for treating solid-phase photoprocesses in interstellar ice analogues. In this approach, photoionization and photoexcitation are included in more detail, and the production of electronically-excited (suprathermal) species is explicitly considered. In addition, we have included non-thermal, non-diffusive chemistry to account for the low-temperature characteristic of cold cores. As an initial test of our method, we have simulated two previous experimental studies involving the UV irradiation of pure solid O$_2$. In contrast to previous solid-state astrochemical model calculations which have used gas-phase photoabsorption cross-sections, we have employed solid-state cross-sections in our calculations. This method allows the model to be tested using well-constrained experiments rather than poorly constrained gas-phase abundances in ISM regions. Our results indicate that inclusion of non-thermal reactions and suprathermal species allows for reproduction of low-temperature solid-phase photoprocessing that simulate interstellar ices within cold ($sim$ 10 K) dense cores such as TMC-1.
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A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations induced by charge fluctuations in the electrolyte. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [Reed, et al., J. Chem. Phys., 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO$_4$-acetonitrile/graphite EDLC. At low potential difference ($DeltaPsile 2V$), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher $DeltaPsi$. At $DeltaPsige 4V$, the CPM ion density profiles show significant enhancement (over FCM) of partially electrode solvated Li$^+$ ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li$^+$ ions to the electrode surface.
Photon-stimulated desorption (PSD) is a process of interest for the two seemingly unrelated topics of accelerator vacuum dynamics and astrochemistry. Here we present an approach to studying PSD of interstellar ice analogs, i.e. condensed films of molecules of astrophysical interest at cryogenic temperatures, using synchrotron radiation. We present results obtained in the VUV range on various pure and layered ices, focusing on elucidating the desorption mechanisms, and results in the X-ray range for H$_2$O.
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices. This review comprehensively investigates the applications and overview of quantum computational chemistry, including a review of the Hartree-Fock method for quantum information scientists. Quantum algorithms, quantum phase estimation, and variational quantum eigensolver, have been applied to the post-Hartree-Fock method.
We explore the energetics of the titular reaction, which current astrochemical databases consider open at typical dense molecular (i.e., dark) cloud conditions. As is common for reactions involving the transfer of light particles, we assume that there are no intersystem crossings of the potential energy surfaces involved. In the absence of any such crossings, we find that this reaction is endoergic and will be suppressed at dark cloud temperatures. Updating accordingly a generic astrochemical model for dark clouds changes the predicted gas-phase abundances of 224 species by greater than a factor of 2. Of these species, 43 have been observed in the interstellar medium. Our findings demonstrate the astrochemical importance of determining the role of intersystem crossings, if any, in the titular reaction.
Continuum emissions from dust grains are used as a general probe to constrain the initial physical conditions of molecular dense cores where new stars may born. To get as much information as possible from dust emissions, we have developed a tool, named as $COREGA$, which is capable of identifying positions of dense cores, optimizing a three-dimensional model for the dense cores with well characterized uncertainties. $COREGA$ can also estimate the physical properties of dense cores, such as density, temperature, and dust emissivity, through analyzing multi-wavelength dust continuum data sets. In the numerical tests on $COREGA$, the results of fitting simulated data are consistent with initial built-in parameters. We also demonstrate $COREGA$ by adding random gaussian noises with Monte Carlo methods and show that the results are stable against varying observational noise intensities within certain levels. A beam size $<$ 3 arcsec and rms $<$ 0.2mJy/pixel (1 pixel = 0.1) is needed for ALMA to distinguish different collapse models, such as power law and Bonner-Ebert sphere, during continuum observations of massive dense cores in Orion molecular cloud. Based on its advanced algorithm, $COREGA$ is capable of giving a quick and deep analysis on dust cores.
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