宇宙における分子生成と物質進化

2015 Fiscal Year Annual Research Report

• Project Area: Evolution of molecules in space: from interstellar clouds to proto-planetary nebulae
• Project/Area Number: 25108004
• Research Institution: Meiji University
• Principal Investigator: 深澤 倫子 明治大学, 理工学部, 教授 (40409496)
• Co-Investigator(Kenkyū-buntansha): 田地川 浩人 北海道大学, 工学(系)研究科(研究院), 助教 (10207045) ; 三浦 均 名古屋市立大学, その他の研究科, 准教授 (50507910)
• Project Period (FY): 2013-06-28 – 2018-03-31
• Keywords: 星間分子雲 / 物質進化 / 理論計算

Outline of Annual Research Achievements

本課題では、古典分子動力学法、ダイレクト・アブイニシオ分子動力学法、第一原理法、数値シミュレーション等の理論的手法を用いて、星間分子雲から原始惑星系に至るプロセスで起こる氷および有機物の生成・進化の過程をミクロおよびマクロな視点から解明することを目的としている。この目的を達成するために、(1)アモルファス表面構造の解明、(2)アモルファス表面における吸着・拡散および表面反応機構の解明、(3)原始惑星系における低分子の熱変性過程の解明、(4)星間分子雲および原始惑星系における分子進化シナリオの構築、以上4つの個別目標を設定している。目標(1)(2)については分子シミュレーションを手法とするミクログループが、目標(3)(4)については数値シミュレーションを手法とするマクログループが担当し、各課題を推進している。
これまで進めてきた研究の成果として、ミクログループでは、極低温下のアモルファス氷の表面構造や氷表面に吸着した水素原子の表面拡散の活性化エネルギー等が明らかになっている。また、マクログループでは、衝撃波による氷ダストの蒸発過程や、降着衝撃波による揮発性物質の昇華過程、重水素濃縮過程のモデル化に成功している。

Current Status of Research Progress

2: Research has progressed on the whole more than it was originally planned.

Reason

当初の計画通りに研究が進んでいる。これまでの研究により、極低温下のアモルファス氷の表面構造や氷表面における表面拡散の活性化エネルギー等が明らかになっている。また、衝撃波による氷ダストの蒸発過程や、降着衝撃波による揮発性物質の昇華過程、重水素濃縮過程のモデル化に成功している。

Strategy for Future Research Activity

今後、理論班内および、実験班・観測班との連携を一層強化する。理論班内では、分子シミュレーションにより表面構造と表面反応を研究するミクログループと、分子雲で起こる多数の化学反応による分子進化を追跡するマクログループに分かれて各課題を推進している。これまでも、ミクロな素過程とマクロな分子進化を繋ぐことを念頭に各研究を進めてきたが、今後さらにグループ間および他班との連携を強化し、研究期間内に「分子進化の統一シナリオの構築」という最終目標を達成したい。

Research Products

• [Journal Article] Molecular dynamical investigations for effect on temperature history of forsterite glass (2016)
  • Author(s): Tomoko Ikeda-Fukazawa
  • Journal Title: Journal of the Society of Inorganic Materials, Japan Volume: 23 Pages: 130-135
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Direct Ab-initio Molecular Dynamics (AIMD) Study on the Radiation Effects on Catalytic Triad composed of Ser-His-Glu residues (2016)
  • Author(s): H. Tachikawa and H. Kawabata
  • Journal Title: Int. J. Quant. Chem. Volume: 116 Pages: 123-129
  • DOI: 10.1002/qua.25032
  • Peer Reviewed
• [Journal Article] Effects of single water molecule on proton transfer reaction in uracil dimer cation (2016)
  • Author(s): H. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 135 Pages: 1-9
  • DOI: 10.1007/s00214-016-1807-y
  • Peer Reviewed / Open Access
• [Journal Article] Electronic states of alkyl-radical-functionalized C20 fullerene using density functional theory (2016)
  • Author(s): S. Abe, S. Kawano, Y. Toida, H. Kawabata and H. Tachikawa
  • Journal Title: Jpn. J. Appl. Phys. Volume: 55 Pages: 03DD03
  • DOI: 10.7567/JJAP.55.03DD03
  • Peer Reviewed
• [Journal Article] Density Functional Theory (DFT) Study on the Ternary Interaction System of the Fluorinated Ethylene Carbonate, Li+ and Graphene Model (2016)
  • Author(s): M. Mutoh, S. Abe, T. Kusaka, M. Nakamura, Y. Yoshida, J. Iida and H. Tachikawa
  • Journal Title: Atoms Volume: 4 Pages: 4-12
  • DOI: 10.3390/atoms4010004
  • Peer Reviewed
• [Journal Article] Effects of empty cages on lattice distortion of tetrahydrofuran clathrate hydrate (2016)
  • Author(s): Tomoko Ikeda-Fukazawa and Yuihiro Kawahara
  • Journal Title: Journal of the Physical Society of Japan Volume: 85 Pages: 014801-1-6
  • DOI: 10.7566/JPSJ.85.014801
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Electronic structures of hydrogen functionalized carbon nanotube: Density functional theory (DFT) study (2016)
  • Author(s): H. Tachikawa, T. Iyama, and H. Kawabata
  • Journal Title: Solid State Sci. Volume: 44 Pages: 138-143
  • DOI: 10.1016/j.solidstatesciences.2016.03.004
  • Peer Reviewed
• [Journal Article] Molecular Design of Ionization-Induced Proton Switching Element Based on Fluorinated DNA Base Pair (2016)
  • Author(s): H. Tachikawa and H. Kawabata
  • Journal Title: J. Phys. Chem. A Volume: 120 Pages: 1529-1535
  • DOI: 10.1021/acs.jpca.6b00328
  • Peer Reviewed
• [Journal Article] Ionization dynamics of water dimer on ice surface (2016)
  • Author(s): H. Tachikawa
  • Journal Title: Surf. Sci. Volume: 647 Pages: 1-7
  • DOI: 10.1016/j.susc.2015.11.011
  • Peer Reviewed
• [Journal Article] Subarcsecond Analysis of the Infalling-Rotating Envelope around the Class I Protostar IRAS 04365+2535 (2016)
  • Author(s): Sakai, Nami, Oya, Yoko, López-Sepulcre, Ana, Watanabe, Yoshimasa, Sakai, Takeshi, Hirota, Tomoya, Aikawa, Yuri, Ceccarelli, Cecilia, Lefloch, Bertrand, Caux, Emmanuel, Vastel, Charlotte, Kahane, Claudine, Yamamoto, Satoshi
  • Journal Title: The Astrophysical Journal Letters Volume: 820 Pages: L34
  • DOI: 10.3847/2041-8205/820/2/L34
  • Peer Reviewed
• [Journal Article] Spectral Line Survey toward Molecular Clouds in the Large Magellanic Cloud (2016)
  • Author(s): Nishimura, Y., Shimonishi, T., Watanabe, Y., Sakai, N., Aikawa, Y., Kawamura, A. Yamamoto, S.
  • Journal Title: The Astrophysical Journal Volume: 818 Pages: 161
  • DOI: 10.3847/0004-637X/818/2/161
  • Peer Reviewed
• [Journal Article] Reconstructing the history of water ice formation from HDO/H2O and D2O/HDO ratios in protostellar cores (2016)
  • Author(s): Furuya, K., van Dishoeck, E.F., Aikawa, Y.
  • Journal Title: Astronomy & Astrophysics Volume: 586 Pages: A127
  • DOI: 10.1051/0004-6361/201527579
  • Peer Reviewed
• [Journal Article] Post bubble-closeoff fractionation of gases in polar firn and ice cores: effects of accumulation rate on permeation through overloading pressure (2015)
  • Author(s): Takuro Kobashi, Tomoko Ikeda-Fukazawa, M. Suwa, J. Schwander, T. Kameda, J. Lundin, A. Hori, M. Döring, and M. Leuenberger
  • Journal Title: Atmospheric Chemistry and Physics Volume: 15 Pages: 13895-13914
  • DOI: 10.7566/JPSCP.8.033009
  • Peer Reviewed
• [Journal Article] Neutron Diffraction of Ice and Water in Hydrogels (2015)
  • Author(s): Yurina Sekine, Riki Kobayashi, Songxue Chi, Jaime A. Fernandez-Baca, Kentaro Suzuya, Fumika Fujisaki, Kazutaka Ikeda, Toshiya Otomo, Tomoko Ikeda-Fukazawa, Hiroki Yamauchi, Hiroshi Fukazawa
  • Journal Title: Journal of the Physical Society of Japan Conference Proceedings Volume: 8 Pages: 033009-1-6
  • DOI: 10.7566/JPSCP.8.033009
  • Peer Reviewed
• [Journal Article] Initial photooxidation mechanism leading to reactive radical formation of polythiophene derivatives (2015)
  • Author(s): Y. Aoyama, T. Yamanari, T. Murakami, H. Tachikawa
  • Journal Title: Polym. J. Volume: 47 Pages: 26-30
  • DOI: 10.1038/pj.2014.81
  • Peer Reviewed
• [Journal Article] Interaction of Methyl Radical (CH3) with C60 Fullerene: Density Functional Theory (DFT) Study (2015)
  • Author(s): H. Tachikawa and T. Iyama
  • Journal Title: Phys. Status Solidi C Volume: 12 Pages: 659-663
  • DOI: 10.1002/pssc.201400354
  • Peer Reviewed
• [Journal Article] Structures and electronic states of halogen-terminated graphene nano-flakes (2015)
  • Author(s): H. Tachikawa and T. Iyama
  • Journal Title: Solid State Sci. Volume: 50 Pages: 91-96
  • DOI: 10.1016/j.solidstatesciences.2015.10.016
  • Peer Reviewed
• [Journal Article] Proton transfer rates in ionized water clusters (H2O)n (n=2-4) (2015)
  • Author(s): H. Tachikawa and T. Takada
  • Journal Title: RSC Adv. Volume: 5 Pages: 6945-6953
  • DOI: 10.1039/C4RA14763D
  • Peer Reviewed
• [Journal Article] Alkali metal mediated C-C bond coupling reaction (2015)
  • Author(s): H. Tachikawa
  • Journal Title: J. Chem. Phys. Volume: 152 Pages: 064301
  • DOI: 10.1063/1.4906944
  • Peer Reviewed
• [Journal Article] Water deuteration and ortho-to-para nuclear spin ratio of H2 in molecular clouds formed via the accumulation of HI gas (2015)
  • Author(s): Furuya, K., Aikawa, Y., Hincelin, U., Hassel, G.E., Bergin, E.A., Vasyunin, A. & Herbst, E.
  • Journal Title: Astronomy & Astrophysics Volume: 584 Pages: A124
  • DOI: 10.1051/0004-6361/201527050
  • Peer Reviewed
• [Journal Article] ALMA Observations of the Transition from Infall Motion to Keplerian Rotation around the Late-phase Protostar TMC-1A (2015)
  • Author(s): so, Y., Ohashi, N., Saigo, K., Koyamatsu, S., Aikawa, Y., Hayashi, M., Machida, M. N., Saito, M., Takakuwa, S., Tomida, K., Tomisaka, K., Yen, H-W.
  • Journal Title: The Astrophysical Journal Volume: 812 Pages: 27
  • DOI: 10.1088/0004-637X/812/1/27
  • Peer Reviewed
• [Journal Article] Double DCO+ Rings Reveal CO Ice Desorption in the Outer Disk Around IM Lup (2015)
  • Author(s): Öberg, K. I., Furuya, K., Loomis, R., Aikawa, Y., Andrews, S. M., Qi, C., van Dishoeck, E. F., Wilner, D. J.
  • Journal Title: The Astrophysical Journal Volume: 810 Pages: 112
  • DOI: 10.1088/0004-637X/810/2/112
  • Peer Reviewed
• [Journal Article] Analytical Formulae of Molecular Ion Abundances and the N2H+ Ring in Protoplanetary Disks (2015)
  • Author(s): Aikawa, Y., Furuya, K., Nomura, H., Qi, C.
  • Journal Title: The Astrophysical Journal Volume: 807 Pages: 120
  • DOI: 10.1088/0004-637X/807/2/120
  • Peer Reviewed
• [Journal Article] Methane Clathrates in the Solar System (2015)
  • Author(s): Mousis, O., Ch, E., Holm, N. G., Bouquet, A., Waite, J. H., Geppert, W. D., Picaud, S., Aikawa, Y., Ali-Dib, M., Charlou, J.-L., Rousselot, P.
  • Journal Title: Astrobiology Volume: 15 Pages: 308-326
  • DOI: 10.1089/ast.2014.1189
  • Peer Reviewed
• [Journal Article] The comet-like composition of a protoplanetary disk as revealed by complex cyanides (2015)
  • Author(s): Öberg, K. I., Guzmán, V. V., Furuya, K., Qi, C., Aikawa, Y., Andrews, S. M., Loomis, R., Wilner, D. J.
  • Journal Title: Nature Volume: 520 Pages: 198
  • DOI: 10.1038/nature14276
  • Peer Reviewed
• [Journal Article] ALMA Observations of the IRDC Clump G34.43+00.24 MM3: DNC/HNC Ratio (2015)
  • Author(s): Sakai, T., Sakai, N., Furuya, K., Aikawa, Y., Hirota, T., Foster, J. B., Sanhueza, P., Jackson, J. M., Yamamoto, S.
  • Journal Title: The Astrophysical Journal Volume: 803 Pages: 70
  • DOI: 10.1088/0004-637X/803/2/70
  • Peer Reviewed
• [Journal Article] Evidence for DCO+ as a Probe of Ionization in the Warm Disk Surface (2015)
  • Author(s): Favre, C., Bergin, E. A., Cleeves, L. I., Hersant, F., Qi, C., Aikawa, Y.
  • Journal Title: Astrophysical Journal Volume: 802 Pages: L23
  • DOI: 10.1088/2041-8205/802/2/L23
  • Peer Reviewed
• [Journal Article] The molecular composition of the planet-forming regions of protoplanetary disks across the luminosity regime (2015)
  • Author(s): Walsh, C., H. Nomura, E. van Dishoeck
  • Journal Title: Astron. Astrophys. Volume: 582 Pages: A88
  • DOI: 10.1088/2041-8205/791/1/L6
  • Peer Reviewed
• [Journal Article] Chemical Reactions in Protoplanetary Disks and Possibility of Detecting H2O Snowline Using Spectroscopic Observations with ALMA, ASPC (2015)
  • Author(s): Notsu, S., Nomura, H., Ishimoto, D., Walsh, C., Honda, M., Millar, T.J
  • Journal Title: ASPC Volume: 499 Pages: 289
  • Peer Reviewed
• [Journal Article] ALMA Observations of a Gap and a Ring in the Protoplanetary Disk around TW Hya (2015)
  • Author(s): Nomura, H., T. Tsukagoshi, R. Kawabe, D. Ishimoto, S. Okuzumi, T. Muto, K.D. Kanagawa, S. Ida, C. Walsh, T.J. Millar, X.-N. Bai
  • Journal Title: Astrophys. J. Letter Volume: 819 Pages: L7
  • DOI: 10.3847/2041-8205/819/1/L7
  • Peer Reviewed
• [Presentation] Poly-N,N-dimetylacrylamide ハイドロゲルの脱水過程における同位体置換の効果 (2016)
  • Author(s): 渡辺哲平，綿野仁，深澤倫子
  • Organizer: 第65回高分子学会年次大会
  • Place of Presentation: 神戸国際会議場（神戸）
  • Year and Date: 2016-05-25 – 2016-05-27
• [Presentation] 高分子側鎖の構造変化に伴うハイドロゲルの網目構造の変化 (2016)
  • Author(s): 東輝，田畑麻友，相澤守，深澤倫子
  • Organizer: 第65回高分子学会年次大会
  • Place of Presentation: 神戸国際会議場（神戸）
  • Year and Date: 2016-05-25 – 2016-05-27
• [Presentation] 脱水に伴う poly (N–isopropylacrylamide) ハイドロゲル中の水の構造変化 (2016)
  • Author(s): 曽我部勇斗，深澤倫子
  • Organizer: 第65回高分子学会年次大会
  • Place of Presentation: 神戸国際会議場（神戸）
  • Year and Date: 2016-05-25 – 2016-05-27
• [Presentation] 低温真空下におけるヘルプガス含有二酸化炭素ハイドレートの形成メカニズム (2016)
  • Author(s): 根津蓮太郎, 深澤倫子
  • Organizer: 日本地球惑星科学連合2016年次大会
  • Place of Presentation: 幕張メッセ（千葉）
  • Year and Date: 2016-05-22 – 2016-05-26
• [Presentation] アモルファス氷表面構造の密度依存性 (2016)
  • Author(s): 原典史，富樫陸, 熊谷悠，深澤倫子
  • Organizer: 日本地球惑星科学連合2016年次大会
  • Place of Presentation: 幕張メッセ（千葉）
  • Year and Date: 2016-05-22 – 2016-05-26
• [Presentation] 赤外分光法によるアモルファス氷の表面構造の解析 (2016)
  • Author(s): 金城彰眞，根津蓮太郎, 深澤倫子
  • Organizer: 日本地球惑星科学連合2016年次大会
  • Place of Presentation: 幕張メッセ（千葉）
  • Year and Date: 2016-05-22 – 2016-05-26
• [Presentation] 分子動力学計算によるフォルステライトのガラス構造の解析 (2016)
  • Author(s): 深澤倫子
  • Organizer: 第７回分子進化ワークショップ
  • Place of Presentation: 広島大学
  • Year and Date: 2016-03-30 – 2016-03-31
• [Presentation] 温度上昇に伴うアモルファス氷の構造相転移 (2016)
  • Author(s): 熊谷悠，深澤倫子
  • Organizer: 日本化学会第96春季年会
  • Place of Presentation: 同志社大学
  • Year and Date: 2016-03-26 – 2016-03-28
• [Presentation] Electronic States of Alkyl Radical Functionalized Fullerene (R-C60): Density Functional Theory (DFT) Study (2016)
  • Author(s): S. Abe and H. Tachikawa
  • Organizer: ISPlasma/IC-PLANTS2016
  • Place of Presentation: 名古屋大学（名古屋市）
  • Year and Date: 2016-03-06 – 2016-03-10
• [Presentation] 星間分子PAHsと水素原子との反応メカニズム (2016)
  • Author(s): 福澄孝博, 田地川浩人
  • Organizer: 化学系学協会北海道支部2016年冬季研究発表会
  • Place of Presentation: 北海道大学（札幌市）
  • Year and Date: 2016-01-19 – 2016-01-20
• [Presentation] Structural change of vapor deposited H2O–CO2 amorphous ice with warming (2015)
  • Author(s): Rentaro Netsu, Tomoko Ikeda-Fukazawa
  • Organizer: International Chemical Congress of Pacific Basin Society 2015
  • Place of Presentation: Honolulu, Hawaii, USA
  • Year and Date: 2015-12-15 – 2015-12-20
• [Presentation] Surface structure of amorphous ice (2015)
  • Author(s): Yu Kumagai, Tomoko Ikeda-Fukazawa
  • Organizer: International Chemical Congress of Pacific Basin Society 2015
  • Place of Presentation: Honolulu, Hawaii, USA
  • Year and Date: 2015-12-15 – 2015-12-20
• [Presentation] Adsorption and Diffusion of Proton on Amorphous Ice (2015)
  • Author(s): Masaya Aoki, Tomoko Ikeda-Fukazawa
  • Organizer: International Chemical Congress of Pacific Basin Society 2015
  • Place of Presentation: Honolulu, Hawaii, USA
  • Year and Date: 2015-12-15 – 2015-12-20
• [Presentation] アモルファス氷表面の構造およびダイナミクス (2015)
  • Author(s): 熊谷悠, 深澤倫子
  • Organizer: 第29回分子シミュレーション討論会
  • Place of Presentation: 新潟コンベンションセンター（新潟）
  • Year and Date: 2015-11-28 – 2015-12-02
• [Presentation] アモルファス氷における分子拡散 (2015)
  • Author(s): 青木雅矢, 深澤倫子
  • Organizer: 第29回分子シミュレーション討論会
  • Place of Presentation: 新潟コンベンションセンター（新潟）
  • Year and Date: 2015-11-28 – 2015-12-02
• [Presentation] 星間化学におけるテラヘルツ単一鏡観測の役割 (2015)
  • Author(s): 相川祐理
  • Organizer: 南極で切り開くテラヘルツ天文学
  • Place of Presentation: 国立天文台（三鷹）
  • Year and Date: 2015-11-18
• [Presentation] 宇宙における分子生成と物質進化 ～分子動力学計算によるアモルファス表面構造の解析～ (2015)
  • Author(s): 深澤倫子
  • Organizer: 第3回宇宙分子進化研究会
  • Place of Presentation: 北海道大学（札幌）
  • Year and Date: 2015-10-22 – 2015-10-23
• [Presentation] アモルファス氷の相転移 (2015)
  • Author(s): 熊谷悠, 深澤倫子
  • Organizer: 第3回宇宙分子進化研究会
  • Place of Presentation: 北海道大学（札幌）
  • Year and Date: 2015-10-22 – 2015-10-23
• [Presentation] アモルファス氷表面における水素原子の拡散 (2015)
  • Author(s): 青木雅矢, 深澤倫子
  • Organizer: 第3回宇宙分子進化研究会
  • Place of Presentation: 北海道大学（札幌）
  • Year and Date: 2015-10-22 – 2015-10-23
• [Presentation] CO2を含むアモルファス氷の相転移 (2015)
  • Author(s): 根津蓮太郎, 深澤倫子
  • Organizer: 第3回宇宙分子進化研究会
  • Place of Presentation: 北海道大学（札幌）
  • Year and Date: 2015-10-22 – 2015-10-23
• [Presentation] 降着衝撃波における固体氷蒸発メカニズムに関する考察 (2015)
  • Author(s): 三浦均，山本哲生，野村英子，中本泰史
  • Organizer: 新学術領域「宇宙分子進化」全体集会
  • Place of Presentation: 北海道大学（札幌）
  • Year and Date: 2015-10-22 – 2015-10-23
• [Presentation] Proton Transfer Rates in Ionized Water Clusters (H2O)n (n=2-7) (2015)
  • Author(s): T. Fukuzumi and H. Tachikawa
  • Organizer: 1st International Symposium of Institute for Catalysis - Global Collaboration in Catalysis Science toward Sustainable Society
  • Place of Presentation: 北海道大学（札幌市）
  • Year and Date: 2015-10-14 – 2015-10-15
• [Presentation] Shock condition for icy grain evaporation by nebular shocks (2015)
  • Author(s): Hitoshi Miura, Tetsuo Yamamoto, and Taishi Nakamoto
  • Organizer: Goldschmidt2015 25th Anniversary
  • Place of Presentation: Prague Congress Centre, Prague, Czech
  • Year and Date: 2015-08-19 – 2015-08-20
• [Presentation] Diagnosing Evaporation of Icy Planetesimals in Protoplanetary Disks, IAU Division H (2015)
  • Author(s): H.Nomura, D.Ishimoto,1, M. Nagasawa, K.K.Tanaka, H.Miura, T.Nakamoto, H.Tanaka, T.Yamamoto
  • Organizer: Interstellar Matter & Local Universe
  • Place of Presentation: Honolulu
  • Year and Date: 2015-08-07 – 2015-08-10
• [Presentation] Astrochemical models of water in molecular clouds and protoplanetary disks (2015)
  • Author(s): Aikawa, Y.
  • Organizer: Focus Meeting 15, International Astronomical Union General Assembly XXIX
  • Place of Presentation: Honolulu
  • Year and Date: 2015-08-03 – 2015-08-05
• [Presentation] Chemical Processes in Protoplanetary Disks (2015)
  • Author(s): Hideko Nomura,
  • Organizer: 3rd DTA Symposium
  • Place of Presentation: 国立天文台
  • Year and Date: 2015-06-01 – 2015-06-04
• [Presentation] 降着衝撃波で固体氷は蒸発するか？ (2015)
  • Author(s): 三浦均，山本哲生，中本泰史
  • Organizer: 日本地球惑星科学連合2015年大会
  • Place of Presentation: 幕張メッセ（千葉）
  • Year and Date: 2015-05-27 – 2015-05-27
• [Book] すごいぞ！身のまわりの表面科学（ツルツル，ピカピカ，ザラザラの不思議) (2015)
  • Author(s): 尾嶋正治，深澤倫子ほか43名
  • Total Pages: 270
  • Publisher: 講談社