Quantum Chemical Determination of the Complex Organic Molecules Formation in the Interstellar Medium
Publicly Offered Research
| Project Area | Next Generation Astrochemistry: Reconstruction of the Science Based on Fundamental Molecular Processes |
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| Project/Area Number |
21H05416
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| Research Category |
Grant-in-Aid for Transformative Research Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Transformative Research Areas, Section (II)
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| Research Institution | Hokkaido University |
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Principal Investigator |
Sameera W.M.C. 北海道大学, 低温科学研究所, 外国人客員研究員 (90791278)
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| Project Period (FY) |
2021-09-10 – 2023-03-31
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| Project Status |
Completed (Fiscal Year 2022)
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| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2022: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Fiscal Year 2021: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Keywords | quantum chemistry / radical reactions / organic molecules / interstellar medium / Radicals on ice surfaces / Binding energy / Reaction mechanisms / DFT / QM/MM / MC-AFIR / Radicals / Mechanisms / Quantum Chemistry / Computational Chemistry / Quantum Tunneling |
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| Outline of Research at the Start |
Complex organic molecules (COM) have been detected in the interstellar medium (ISM). However, their origin is unknown. The fundamental building blocks of the COMs may be formed on cosmic icy dust grains in the ISM at low temperatures (e.g., 10 K), where small radical species play a crucial role. However, quantitative mechanistic details of radical adsorption, diffusion, and chemical reactions are not fully established and treated as a “black box” in the astrochemical models. Therefore, quantum chemical determination of the radical processes on icy grains become critical.
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| Outline of Annual Research Achievements |
The origin of the complex organic molecules (COMs) in the interstellar medium (ISM) is not well established. Radicals formed on interstellar dust grains play a vital role in the formation of COMs. However, behavior radicals and ions on ice dust grains are not fully rationalized. To overcome this limitation, we use quantum chemistry to study the behavior of radicals on interstellar ice.
We have explored the radical reactions on ices; CH3SH + H and CH3OH + OH. Computed reaction paths of the radical reactions on ice explained the experimentally observed products, where quantum tunneling plays a key role in achieving the reactions at low temperatures. Present studies give important mechanistic insights into the COMs formation in the ISM.
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| Research Progress Status |
令和4年度が最終年度であるため、記入しない。
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| Strategy for Future Research Activity |
令和4年度が最終年度であるため、記入しない。
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Report
(2 results)
Research Products
(18 results)
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[Book] Elsevier Publishing2022
Author(s)
W. M. C. Sameera, Y. Sumiya, B. B. Skjelstad, S. Maeda
Publisher
Automated Mechanism Discovery, Comprehensive Computational Chemistry
Related Report
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