Spiers Memorial Lecture: Astrochemistry at high resolution

Ceccarelli, Cecillia

doi:10.1039/d3fd00106g

Cited by 4 publications

(2 citation statements)

References 192 publications

(243 reference statements)

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“…Methanol is an interesting molecule for various fields of physics, i.e. astro-, 1 high-energy, 2,3 and molecular physics. 4,5 Due its relatively large dipole moment, this molecule can be observed in the microwave and millimeter ranges in a series of interstellar environments.…”

Section: Introductionmentioning

confidence: 99%

Assignment of the methanol OH-stretch overtone spectrum using the pattern recognition method

Libert,

Roucou,

Hays

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Assignment of the methanol OH-stretch overtone spectrum using the pattern recognition method

Libert,

Roucou,

Hays

et al. 2024

Phys. Chem. Chem. Phys.

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“…Observational measurements are usually interpreted via astrochemical numerical models, which aim to reproduce and understand the chemical behavior of the ISM. In these models, various parameters need to be introduced as input data, those describing the physical status of the object to model and others describing the chemical processes (e.g., Ceccarelli 2023). BEs are crucial parameters, since they are directly associated with the ice-to-gas transition in desorption events.…”

Section: Introductionmentioning

confidence: 99%

Binding Energies of N-bearing Species on Interstellar Water Ice Mantles by Quantum Chemical Calculations

Martínez-Bachs,

Ferrero,

Ceccarelli

et al. 2024

ApJ

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Of the about 300 gas-phase molecular species so far detected in the interstellar medium (ISM), mostly via observations of their rotational lines, around 40% contain nitrogen (N) atoms. Likewise, of the less than a dozen interstellar molecules, firmly or likely detected in the solid-state water-dominated icy matrix by means of infrared observations, two bear N. A crucial parameter that regulates whether a species is in the gas or adsorbed on the icy phase is their binding energy (BE) toward the icy grain. Therefore, an accurate quantification of the BE is of paramount importance to properly model the ISM chemistry through numerical models. However, very few BEs are available in the literature, either determined experimentally or theoretically. In the present study, we calculate the BEs of 21 among the most abundant interstellar N-bearing species. We adopted two structural water ice models, representing a crystalline and an amorphous surface, using a reliable cost-effective procedure based on the density functional theory. While on the crystalline surface model only one BE per species is obtained due to the high symmetry of the unit cell, on the amorphous model from 5 to 10 BEs are obtained, due to its richer surface morphological variety. Most of our computed BEs agree with available experimental and other computational values. Finally, we discuss how the newly computed BEs can help estimate which N-bearing species can be frozen at the water snow line and, therefore, incorporated in water-rich ice planetesimals.

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Formation of Methanol via Fischer‐Tropsch Catalysis by Cosmic Iron Sulphide

Martinez‐Bachs,

Anguera‐Gonzalez,

Pareras

et al. 2024

ChemPhysChem

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Chemical reactions in the gas phase of the interstellar medium face significant challenges due to its extreme conditions (i.e., low gas densities and temperatures), necessitating the presence of dust grains to facilitate the synthesis of molecules inaccessible in the gas phase. While interstellar grains are known to enhance encounter rates and dissipate energy from exothermic reactions, their potential as chemical catalysts remain less explored. Here, we present mechanistic insights into the Fischer‐Tropsch‐type methanol (FTT‐CH3OH) synthesis by reactivity of CO with H2 and using cosmic FeS surfaces as heterogeneous catalysts. Periodic quantum chemical calculations were employed to characterize the potential energy surface of the reactions on the (011) and (001) FeS surfaces, considering different Fe coordination environments and S vacancies. Kinetic calculations were also conducted to assess catalytic capacity and allocate reaction processes within the astrochemical framework. Findings demonstrate the feasibility of FeS‐based astrocatalysis in the FTT‐CH3OH synthesis. The reactions and their energetics were elucidated from a mechanistic standpoint. Kinetic analysis demonstrates the temperature dependency of the simulated processes, underscoring the compulsory need of energy sources considering the astrophysical scenario. Our results provide insights into the presence of CH3OH in diverse regions where current models struggle to explain its observational quantity.

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Spiers Memorial Lecture: Astrochemistry at high resolution

Abstract: Astrochemistry is the science that study the chemistry in the Universe, namely the combination of two fields: astronomy and chemistry. It started about fifty years ago and it has progressed...

Cited by 4 publications

References 192 publications

Assignment of the methanol OH-stretch overtone spectrum using the pattern recognition method

Assignment of the methanol OH-stretch overtone spectrum using the pattern recognition method

Binding Energies of N-bearing Species on Interstellar Water Ice Mantles by Quantum Chemical Calculations

Formation of Methanol via Fischer‐Tropsch Catalysis by Cosmic Iron Sulphide

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