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Computer Simulation on Creative Development of Fusion Materials through Molecular Control

Planned Research

Project AreaFusion Materials: Creative Development of Materials and Exploration of Their Function through Molecular Control
Project/Area Number 22107004
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionNational Institute of Advanced Industrial Science and Technology

Principal Investigator

NADA Hiroki  独立行政法人産業技術総合研究所, 環境管理研究部門, 主任研究員 (90357682)

Co-Investigator(Renkei-kenkyūsha) SAZAKI Gen  北海道大学, 低温科学研究所, 教授 (60261509)
Project Period (FY) 2010-04-01 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥57,070,000 (Direct Cost: ¥43,900,000、Indirect Cost: ¥13,170,000)
Fiscal Year 2014: ¥10,660,000 (Direct Cost: ¥8,200,000、Indirect Cost: ¥2,460,000)
Fiscal Year 2013: ¥11,180,000 (Direct Cost: ¥8,600,000、Indirect Cost: ¥2,580,000)
Fiscal Year 2012: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2011: ¥11,570,000 (Direct Cost: ¥8,900,000、Indirect Cost: ¥2,670,000)
Fiscal Year 2010: ¥11,960,000 (Direct Cost: ¥9,200,000、Indirect Cost: ¥2,760,000)
Keywordsハイブリッド材料 / 機能性高分子 / 融合マテリアル / 結晶成長 / 計算物理
Outline of Final Research Achievements

In this study, attention was paid to the fact that the crystallization of minerals in organisms (biomineralization) is precisely controlled by additives, such as proteins, peptides and polymers. For several topics concerning the crystallization control of calcium carbonate, which is a representative mineral in biomineralization, we elucidated the mechanism of the crystallization control by additives using a computer simulation method at the molecular scale. An important conclusion derived from this study is that water at the crystal surface is crucial in the crystallization control. This study contributed to the creative development of fusion materials by providing fundamental knowledge obtained in this study for experimental groups concerning the design of functional molecules and materials synthesis in the fusion materials project.

Report

(6 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Annual Research Report
  • 2012 Annual Research Report
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • Research Products

    (58 results)

All 2015 2014 2013 2012 2011 2010 Other

All Journal Article (13 results) (of which Peer Reviewed: 11 results,  Open Access: 2 results,  Acknowledgement Compliant: 3 results) Presentation (43 results) (of which Invited: 7 results) Book (1 results) Remarks (1 results)

  • [Journal Article] Importance of Water in the Control of Calcite Crystal Growth by Organic Molecules2015

    • Author(s)
      Hiroki Nada
    • Journal Title

      Polymer Journal

      Volume: 47 Issue: 2 Pages: 84-88

    • DOI

      10.1038/pj.2014.87

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Difference in the Conformation and Dynamics of Aspartic Acid on the Flat Regions, Step Edges, and Kinks of a Calcite Surface: A Molecular Dynamics Study2014

    • Author(s)
      Hiroki Nada
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 118 Issue: 26 Pages: 14335-14345

    • DOI

      10.1021/jp502332c

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] バイオミネラリゼーションに学ぶ有機/無機複合体の設計と合成:高分子およびマグネシウムイオンによる炭酸カルシウムのモルホロジー制御2014

    • Author(s)
      西村達也, 朱 方捷, 伴野秀和, 灘 浩樹, 加藤隆史
    • Journal Title

      オレオサイエンス

      Volume: 14 Pages: 417-423

    • NAID

      130005308185

    • Related Report
      2014 Annual Research Report
    • Acknowledgement Compliant
  • [Journal Article] Effects of Magnesium Ions and Water Molecules on the Structure of Amorphous Calcium Carbonate: A Molecular Dynamics Study2013

    • Author(s)
      Hidekazu Tomono, Hiroki Nada, Fangjie Zhu, Takeshi Sakamoto, Tatsuya Nishimura, and Takashi Kato
    • Journal Title

      J. Phys. Chem. B

      Volume: 117 Issue: 47 Pages: 14849-14856

    • DOI

      10.1021/jp407721x

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tuning the Stability of CaCO3 Crystals with Magnesium Ions for Formation of Aragonite Thin Films on Organic Polymer Templates2013

    • Author(s)
      Fangjie Zhu, Tatsuya Nishimura, Takeshi Sakamoto, Hidekazu Tomono, Hiroki Nada, Yasushi Okumura, Hirotsugu Kikuchi, and Takashi Kato
    • Journal Title

      Chem. Asian J.

      Volume: 8 Issue: 12 Pages: 3002-3009

    • DOI

      10.1002/asia.201300745

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 不凍タンパク質の氷界面吸着に関する分子動力学シミュレーション研究2013

    • Author(s)
      灘 浩樹
    • Journal Title

      低温科学

      Volume: 71 Pages: 23-28

    • Related Report
      2013 Annual Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 高圧力下における氷の結晶成長シミュレーション2013

    • Author(s)
      灘 浩樹
    • Journal Title

      アンサンブル

      Volume: 15 Pages: 157-161

    • NAID

      130004964853

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Antifreeze proteins : Computer simulation studies on the mechanism of ice growth inhibition2012

    • Author(s)
      灘浩樹,古川義純
    • Journal Title

      Polymer Journal

      Volume: (印刷中) Issue: 7 Pages: 690-698

    • DOI

      10.1038/pj.2012.13

    • NAID

      10030772399

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of ice crystal growth shape under high pressure using molecular dynamics simulation2011

    • Author(s)
      灘浩樹
    • Journal Title

      Crystal Growth & Design

      Volume: Vol.11 Issue: 7 Pages: 3130-3136

    • DOI

      10.1021/cg2003904

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 不凍タンパク質による氷の成長抑制:理論と計算科学研究2011

    • Author(s)
      灘浩樹
    • Journal Title

      冷凍

      Volume: 86 Pages: 545-550

    • NAID

      10029433250

    • Related Report
      2011 Annual Research Report
  • [Journal Article] Growth inhibition at the ice prismatic plane induced by a spruce budworm antifreeze protein : a molecular dynamics simulation study2011

    • Author(s)
      灘浩樹,古川義純
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: Vol.13 Issue: 44 Pages: 19936-19942

    • DOI

      10.1039/c1cp21929d

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Growth mechanism of a hexagonal bipyramidal ice crystal in the presence of winter flounder antifreeze proteins2011

    • Author(s)
      灘浩樹、古川義純
    • Journal Title

      Physics and Chemistry of Ice 2010

      Pages: 429-436

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A challenge to observe ice growth shape in molecular dynamics simulation2011

    • Author(s)
      灘浩樹
    • Journal Title

      Physics and Chemistry of Ice 2010

      Pages: 293-298

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Presentation] Computer Simulation Study of Ice Crystal Growth Inhibition by Antifreeze Protein2015

    • Author(s)
      Hiroki Nada
    • Organizer
      The 1st Annual World Congress of Smart Materials 2015 (WCSM-2015)
    • Place of Presentation
      釜山国際展示場BEXCO(釜山、韓国)
    • Year and Date
      2015-03-23 – 2015-03-25
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] シュウ酸カルシウム一水和物結晶表面が誘発する水の秩序構造化2015

    • Author(s)
      灘 浩樹、石川雅也、越後拓也
    • Organizer
      北海道大学低温科学研究所・氷科学研究会共同研究集会「H2Oを科学する」
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2015-01-13 – 2015-01-14
    • Related Report
      2014 Annual Research Report
  • [Presentation] 不凍タンパク質の氷界面吸着と氷成長抑制:シミュレーションでどこまでわかったか?2014

    • Author(s)
      灘 浩樹
    • Organizer
      大阪電気通信大学エレクトロニクス基礎研究所ワークショップ「氷の準液体相と不凍現象」
    • Place of Presentation
      大阪電気通信大学(寝屋川市)
    • Year and Date
      2014-11-14 – 2014-11-15
    • Related Report
      2014 Annual Research Report
  • [Presentation] 炭酸カルシウムアモルファスからの結晶成長シミュレーション:Mg添加依存性2014

    • Author(s)
      灘 浩樹、西村達也、坂本 健、加藤隆史
    • Organizer
      第44回結晶成長国内会議
    • Place of Presentation
      学習院大学(東京都)
    • Year and Date
      2014-11-06 – 2014-11-08
    • Related Report
      2014 Annual Research Report
  • [Presentation] Computer simulation study on the mechanism of calcium carbonate crystal growth in the presence of impurities2014

    • Author(s)
      Hiroki Nada
    • Organizer
      2nd Int. Symp. on Fusion Materials
    • Place of Presentation
      東京大学武田ホール(東京都)
    • Year and Date
      2014-11-02 – 2014-11-04
    • Related Report
      2014 Annual Research Report
  • [Presentation] Effect of magnesium ions on the local structure of amorphous calcium carbonate2014

    • Author(s)
      Hiroki Nada, Hidekazu Tomono, Fangzie Zhu, Takeshi Sakamoto, Tatsuya Nishimura and Takashi Kato
    • Organizer
      2nd Int. Symp. on Fusion Materials
    • Place of Presentation
      東京大学武田ホール(東京都)
    • Year and Date
      2014-11-02 – 2014-11-04
    • Related Report
      2014 Annual Research Report
  • [Presentation] 結晶界面での分子の動きをコンピューターで探る2014

    • Author(s)
      灘 浩樹
    • Organizer
      第38回結晶成長討論会
    • Place of Presentation
      八王子セミナーハウス(東京都)
    • Year and Date
      2014-09-25 – 2014-09-27
    • Related Report
      2014 Annual Research Report
  • [Presentation] シュウ酸カルシウム一水和物結晶表面における氷核生成促進メカニズム2014

    • Author(s)
      灘 浩樹、石川雅也、越後拓也
    • Organizer
      日本物理学会2014年秋季大会
    • Place of Presentation
      中部大学(春日井市)
    • Year and Date
      2014-09-07 – 2014-09-10
    • Related Report
      2014 Annual Research Report
  • [Presentation] シュウ酸カルシウム一水和物結晶表面上での氷核生成機構2014

    • Author(s)
      灘 浩樹、石川雅也、越後拓也
    • Organizer
      日本地球惑星科学連合2014年大会
    • Place of Presentation
      パシフィコ横浜(横浜市)
    • Year and Date
      2014-04-28 – 2014-05-02
    • Related Report
      2014 Annual Research Report
  • [Presentation] 氷の結晶成長シミュレーション2014

    • Author(s)
      灘 浩樹
    • Organizer
      日本物理学会第69回年次大会
    • Place of Presentation
      東海大学湘南キャンパス(平塚市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] Structure of amorphous CaCO3 precursor and its relationship to polymorphs: atomistic simulation study2013

    • Author(s)
      Hiroki Nada
    • Organizer
      The Collaborative Conference on Crystal Growth 2013
    • Place of Presentation
      ウエスティンホテル会議室(カンクン、メキシコ)
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Effect of magnesium ions on the local structure of amorphous calcium carbonate2013

    • Author(s)
      Hidekazu Tomono、 Hiroki Nada
    • Organizer
      17th International Conference on Crystal Growth and Epitaxy (ICCGE-17)
    • Place of Presentation
      ワルシャワ大学(ワルシャワ、ポーランド)
    • Related Report
      2013 Annual Research Report
  • [Presentation] 炭酸カルシウム結晶表面における有機分子挙動シミュレーション2013

    • Author(s)
      灘 浩樹
    • Organizer
      日本セラミックス協会 第26回秋季シンポジウム
    • Place of Presentation
      信州大学長野キャンパス(長野市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] シュウ酸カルシウム一水和物による氷核生成促進機構2013

    • Author(s)
      灘 浩樹、石川 雅也、越後 拓也
    • Organizer
      第43回結晶成長国内会議
    • Place of Presentation
      長野市生涯学習センター(長野市)
    • Related Report
      2013 Annual Research Report
  • [Presentation] イオン添加物とポリマーマトリクスを用いる炭酸カルシウム薄膜結晶の作製2012

    • Author(s)
      朱方捷、西村達也、坂本健、伴野秀和、灘浩樹、加藤隆史
    • Organizer
      日本化学会第92春季年会
    • Place of Presentation
      慶応義塾大学(神奈川)
    • Year and Date
      2012-03-27
    • Related Report
      2011 Annual Research Report
  • [Presentation] Effect of Mg2+ on the structure of amorphous CaCO3-a molecular dynamics simulation2012

    • Author(s)
      伴野秀和、灘浩樹
    • Organizer
      APS March Meeting 2012
    • Place of Presentation
      ボストンコンベンションセンター(アメリカ)
    • Year and Date
      2012-03-01
    • Related Report
      2011 Annual Research Report
  • [Presentation] 炭酸カルシウムカルサイト表面における有機分子吸着ダイナミクス:分子動力学研究2012

    • Author(s)
      灘浩樹
    • Organizer
      日本地球惑星科学連合2012年大会(招待講演)
    • Place of Presentation
      幕張メッセ(千葉)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Computer simulation of crystal growth control by impurity molecules2012

    • Author(s)
      灘浩樹
    • Organizer
      The 5th Japan-Netherlands Symposium on Crystal Growth(招待講演)
    • Place of Presentation
      ホテル佐勘(宮城)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] MD simulation of crystal growth, surface and interface2012

    • Author(s)
      灘浩樹
    • Organizer
      The 2nd International Crystal Growth School(招待講演)
    • Place of Presentation
      ホテル佐勘(宮城)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] 炭酸カルシウム結晶核生成前駆体アモルファスの分子動力学シミュレーション研究2012

    • Author(s)
      灘浩樹
    • Organizer
      日本物理学会2012年秋季大会
    • Place of Presentation
      横浜国立大学(神奈川)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 炭酸カルシウム結晶核生成前駆体アモルファス構造の結晶類似性変化―分子動力学研究2012

    • Author(s)
      灘浩樹
    • Organizer
      第36回結晶成長討論会
    • Place of Presentation
      国民宿舎 虹の松原ホテル(佐賀)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 炭酸カルシウム核生成前駆体アモルファスの構造と結晶多形との関係:分子動力学シミュレーション研究2012

    • Author(s)
      灘浩樹
    • Organizer
      第42回結晶成長国内会議
    • Place of Presentation
      九州大学(福岡)
    • Related Report
      2012 Annual Research Report
  • [Presentation] カルサイト表面へのアスパラギン酸吸着に及ぼす水の影響2012

    • Author(s)
      灘浩樹
    • Organizer
      第42回結晶成長国内会議
    • Place of Presentation
      九州大学(福岡)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 炭酸カルシウム結晶化の分子制御:分子間相互作用から予測するメカニズム2012

    • Author(s)
      灘浩樹
    • Organizer
      第30回Grain Formation Workshop/平成24年度銀河のダスト研究会(招待講演)
    • Place of Presentation
      神戸大学(兵庫)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Growth control of CaCO3 crystal by impurities: a molecular dynamics study2012

    • Author(s)
      灘浩樹
    • Organizer
      2012 Collaborative Conference on Crystal Growth(招待講演)
    • Place of Presentation
      ヒルトンオーランド(アメリカ)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Preparation of CaCO3 Thin Films in the Presence of Metal Ions2011

    • Author(s)
      朱方捷、西村達也、坂本健、伴野秀和、灘浩樹、加藤隆史
    • Organizer
      第21回日本MRS学術シンポジウム
    • Place of Presentation
      横浜情報文化センター(神奈川)
    • Year and Date
      2011-12-19
    • Related Report
      2011 Annual Research Report
  • [Presentation] Unique Local Ion Arrangement in CaCO3 Amorphous and Its Relationship to Polymorph Selection-A Molecular Dynamics Study2011

    • Author(s)
      伴野秀和、灘浩樹
    • Organizer
      第6回バイオミネラリゼーションワークショップ
    • Place of Presentation
      東京大学(東京)
    • Year and Date
      2011-12-03
    • Related Report
      2011 Annual Research Report
  • [Presentation] イオン添加物とポリマー基板を用いる炭酸カルシウム薄膜の構築2011

    • Author(s)
      朱方捷、西村達也、坂本健、伴野秀和、灘浩樹、加藤隆史
    • Organizer
      第6回バイオミネラリゼーションワークショップ
    • Place of Presentation
      東京大学(東京)
    • Year and Date
      2011-12-03
    • Related Report
      2011 Annual Research Report
  • [Presentation] Ice Crystal Growth Controlled by Antifreeze Proteins2011

    • Author(s)
      灘浩樹
    • Organizer
      NEPTIS-20
    • Place of Presentation
      大津プリンスホテル(滋賀)(招待講演)
    • Year and Date
      2011-11-29
    • Related Report
      2011 Annual Research Report
  • [Presentation] CaCO3アモルファス中の秩序構造制御による結晶多形選択の分子動力学研究2011

    • Author(s)
      伴野秀和、灘浩樹
    • Organizer
      第41回結晶成長国内会議
    • Place of Presentation
      つくば国際会議場(茨城)
    • Year and Date
      2011-11-05
    • Related Report
      2011 Annual Research Report
  • [Presentation] CaCO3カルサイト結晶表面の分子動力学シミュレーション2011

    • Author(s)
      灘浩樹、佐崎元
    • Organizer
      第41回結晶成長国内会議
    • Place of Presentation
      つくば国際会議場(茨城)
    • Year and Date
      2011-11-05
    • Related Report
      2011 Annual Research Report
  • [Presentation] 不凍タンパク質と氷核タンパク質共存下での氷の結晶成長2011

    • Author(s)
      灘浩樹、Salvador Zepeda、三浦均、古川義純
    • Organizer
      第41回結晶成長国内会議
    • Place of Presentation
      つくば国際会議場(茨城)
    • Year and Date
      2011-11-03
    • Related Report
      2011 Annual Research Report
  • [Presentation] Computer simulation study of crystal growth control by impurity molecules2011

    • Author(s)
      灘浩樹
    • Organizer
      1st International Symposium on Fusion Materials
    • Place of Presentation
      鳥羽国際ホテル(三重)(招待講演)
    • Year and Date
      2011-10-18
    • Related Report
      2011 Annual Research Report
  • [Presentation] 不凍タンパク質の氷結晶界面吸着構造と分子レベル成長制御機構2011

    • Author(s)
      灘浩樹、古川義純
    • Organizer
      第60回高分子討論会
    • Place of Presentation
      岡山大学(岡山)
    • Year and Date
      2011-09-29
    • Related Report
      2011 Annual Research Report
  • [Presentation] CaCO3アモルファスの秩序構造に関する分子動力学研究2011

    • Author(s)
      伴野秀和、灘浩樹
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Year and Date
      2011-09-22
    • Related Report
      2011 Annual Research Report
  • [Presentation] CaCO3アモルファス中の秩序構造制御による結晶多形の選択-分子動力学研究2011

    • Author(s)
      伴野秀和、灘浩樹
    • Organizer
      第35回結晶成長討論会
    • Place of Presentation
      ビアスパーク下妻(茨城)
    • Year and Date
      2011-09-07
    • Related Report
      2011 Annual Research Report
  • [Presentation] Significant alternations in anisotropic ice growth rate induced by bacterial ice-nucleating proteins2011

    • Author(s)
      灘浩樹
    • Organizer
      1st International Ice-Binding Protein Conference
    • Place of Presentation
      キングストン大学(カナダ)(招待講演)
    • Year and Date
      2011-08-04
    • Related Report
      2011 Annual Research Report
  • [Presentation] Studies on mechnanism of ice growth inhibition by antifreeze proteins2011

    • Author(s)
      灘浩樹
    • Organizer
      The 5th Asian Conference on Crystal Growth and Crystal Technology
    • Place of Presentation
      パンパシフィックシンガポールホテル(シンガポール)(招待講演)
    • Year and Date
      2011-07-01
    • Related Report
      2011 Annual Research Report
  • [Presentation] 有機分子が吸着した炭酸カルシウム結晶表面のシミュレーション2011

    • Author(s)
      灘浩樹
    • Organizer
      日本物理学会第66回年次大会
    • Place of Presentation
      新潟大学(新潟)
    • Year and Date
      2011-03-25
    • Related Report
      2010 Annual Research Report
  • [Presentation] 高圧下における氷結晶成長の分子動力学シミュレーション2010

    • Author(s)
      灘浩樹
    • Organizer
      日本物理学会2010年秋季大会
    • Place of Presentation
      大阪府立大学(大阪)
    • Year and Date
      2010-09-24
    • Related Report
      2010 Annual Research Report
  • [Presentation] Growth shape of nanoscale hexagonal ice crystal : a molecular dynamics study2010

    • Author(s)
      灘浩樹
    • Organizer
      12^<th> International Conference on the Physics and Chemistry of Ice
    • Place of Presentation
      北海道大学(札幌)
    • Year and Date
      2010-09-10
    • Related Report
      2010 Annual Research Report
  • [Presentation] Growth inhibition mechanism of ice by antifreeze protein : a molecular dynamics study2010

    • Author(s)
      灘浩樹、古川義純
    • Organizer
      12^<th> International Conference on the Physics and Chemistry of Ice
    • Place of Presentation
      北海道大学(札幌)
    • Year and Date
      2010-09-07
    • Related Report
      2010 Annual Research Report
  • [Presentation] Ice growth shape analyzed by molecular dynamics simulation2010

    • Author(s)
      灘浩樹
    • Organizer
      16^<th> International Conference on Crystal Growth
    • Place of Presentation
      北京国際コンベンションセンター(北京)
    • Year and Date
      2010-08-10
    • Related Report
      2010 Annual Research Report
  • [Book] Surface and Interface Science, Volume 3: Surfaces of Multi-component Solids (Alloy, Compound Semiconductors)2013

    • Author(s)
      Yoshinori Furukawa, Gen Sazaki, Hiroki Nada
    • Total Pages
      420
    • Publisher
      Wiley-VCH
    • Related Report
      2013 Annual Research Report
  • [Remarks] 産業技術総合研究所公式ホームページ(灘 浩樹のページ)

    • URL

      https://unit.aist.go.jp/emtech-ri/26env-fluid/member/nada.html

    • Related Report
      2014 Annual Research Report

URL: 

Published: 2010-08-23   Modified: 2019-07-29  

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