Solubility and diffusion coefficient in polymer of disperse dyes in supercritical carbon dioxide

• Project/Area Number: 20686052
• Research Category: Grant-in-Aid for Young Scientists (A)
• Allocation Type: Single-year Grants
• Research Field: Properties in chemical engineering process/Transfer operation/Unit operation
• Research Institution: Kanazawa University
• Principal Investigator: HIGASHI Hidenori Kanazawa University, 自然システム学系, 助教 (40294889)
• Project Period (FY): 2008 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥25,740,000 (Direct Cost: ¥19,800,000、Indirect Cost: ¥5,940,000); Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2009: ¥11,050,000 (Direct Cost: ¥8,500,000、Indirect Cost: ¥2,550,000); Fiscal Year 2008: ¥12,870,000 (Direct Cost: ¥9,900,000、Indirect Cost: ¥2,970,000)
• Keywords: 理論物性 / 実験物性 / 二酸化炭素 / 溶解度 / 拡散係数 / 分子シミュレーション / 超臨界二酸化炭素 / 染料 / 分散染料 / 分子動力学法 / 固液平衡

Research Abstract

Solubilities of disperse dyes in supercritical carbon dioxide and diffusion coefficients of disperse dyes to polymer in supercritical carbon dioxide were measured and correlated by thermodynamic models. Molecular simulation for diffusion coefficients in supercritical fluids were carried out. The temperature and pressure dependences of solubility were clarified and the activation energy of diffusion to polymer in supercritical carbon dioxide was estimated. The method for mutual diffusivity by non-equilibrium molecular dynamics was proposed.

Research Products

• [Journal Article] Calculation of diffusion coefficient for supercritical carbon dioxide and carbon dioxide + naphthalene system by molecular dynamics simulation applied EPM2 model (2010)
  • Author(s): Higashi, H., Tamura, K.
  • Journal Title: Molecular Simulation 36(10) Pages: 772-777
  • Peer Reviewed
• [Journal Article] 超臨界流体混合系に関する相平衡の測定・理論手法の新展開 (2010)
  • Author(s): 下山裕介, 東秀憲, 古屋武
  • Journal Title: 分離技術 第40巻2号
• [Journal Article] Calculation of Diffusion Coefficient for Supercritical Carbon Dioxide and Carbon Dioxide + Naphthalene System by Molecular Dynamics Simulation Applied EPM 2 Model (2010)
  • Author(s): Hidenori Higashi, Kazuhiro Tamura
  • Journal Title: Molecular Simulation Volume: 36(10) Pages: 772-777
  • Peer Reviewed
• [Journal Article] Calculation of Diffusion Coefficient for Supercritical Carbon Dioxide and Carbon Dioxide + Naphthalene System by Molecular Dynamics Simulation Applied EPM2 Model (2010)
  • Author(s): Higashi, H., Tamura, K.
  • Journal Title: Molecular Simulation (in press)
  • Peer Reviewed
• [Journal Article] 相平衡のシミュレーション (2009)
  • Author(s): 東秀憲
  • Journal Title: 分離技術 第39巻3号
• [Presentation] 超臨界二酸化炭素中の溶質の拡散係数の分子動力学シミュレーション (2010)
  • Author(s): 東秀憲
  • Organizer: 化学工学会第42回秋季大会
  • Place of Presentation: 同志社大学, 京都市(京都府)
  • Year and Date: 2010-09-07
• [Presentation] 超臨界二酸化炭素中の溶質の拡散係数の分子動力学シミュレーション (2010)
  • Author(s): 東秀憲
  • Organizer: 化学工学会第42回秋季大会
  • Place of Presentation: 同志社大学(京都)(招待講演)
  • Year and Date: 2010-09-07
• [Presentation] Calculation of Diffusion Coefficients for Methane + n-Decane System near the Critical Conditions by Non-Equilibrium Moleculer Dynamics Simulation (2009)
  • Author(s): Higashi, H., Tamura, K.
  • Organizer: 5^<th> International Symposium on Molecular Thermodynamics and Molecular Simulation
  • Place of Presentation: 金沢大学(石川県)
  • Year and Date: 2009-10-04
• [Presentation] 超臨界二酸化炭素中での分散染料の溶解度測定と熱力学モデルによる相関 (2009)
  • Author(s): 田中和也, 市原千穂, 田村和弘, 東秀憲, 三宅康文
  • Organizer: 分離技術会年会2009
  • Place of Presentation: 明治大学, 川崎市(神奈川県)
  • Year and Date: 2009-06-13
• [Presentation] 超臨界二酸化炭素中での分散染料の溶解度測定と熱力学モデルによる相関 (2009)
  • Author(s): 田中和也, 市原千穂, 田村和弘, 東秀憲, 三宅康文
  • Organizer: 分離技術会年会2009
  • Place of Presentation: 明治大学(神奈川県)
  • Year and Date: 2009-06-12
• [Presentation] Diffusion coefficients of disperse dye to PEand PET films in supercritical carbondioxide, 9th International Symposium on (2009)
  • Author(s): Nakamura, S., Higashi, H., Tamura, K.
  • Organizer: Supercritical Fluids 2009 (ISSF2009)
  • Place of Presentation: Palais des Congres d'Arcachon, Arcachon (FRANCE)
  • Year and Date: 2009-05-18
• [Presentation] Diffusion Coefficients of Disperse Dye to PE and PET Films in Supercritical Carbon Dioxide (2009)
  • Author(s): Nakamura, S., Higashi, H., Tamura, K.
  • Organizer: 9th International Symposium on SuperCritical Fluids 2009
  • Place of Presentation: Palais des congres (France)
  • Year and Date: 2009-05-18
• [Presentation] Calculation of diffusion coefficients for methane + n-decane system near the critical conditions by non-equilibrium moleculer dynamics simulation (2009)
  • Author(s): Higashi, H, Tamura, K.
  • Organizer: 5th International Symposium on Molecular Thermodynamics and Molecular Simulation (MTMS2009)
  • Place of Presentation: Kanazawa (JAPAN).
• [Presentation] Calculation of diffusion coefficient for supercritical carbon dioxide and carbon dioxide + naphthalene system by molecular dynamics simulation applied EMP2 model (2008)
  • Author(s): Higashi, H., Tamura, K.
  • Organizer: 2008 Joint of Taiwan/Korea/Kyushu Chemical Engineering Conference
  • Place of Presentation: Youth Activity Center, Taipei (TAIWAN).
  • Year and Date: 2008-11-22
• [Presentation] Calculation of Diffusion Coefficient for Supercritical Carbon Dioxide and Carbon Dioxide + Naphthalene System by Molecular Dynamics Simulation Applied EPM2 Model (2008)
  • Author(s): 東秀憲
  • Organizer: 2008 Taiwan/Korea/Japan ChE Conference and 55th TwI ChE Annual Conference
  • Place of Presentation: 台北
  • Year and Date: 2008-11-22
• [Presentation] EPM2 モデルを適用した分子動力学法による超臨界二酸化炭素の自己拡散係数の計算 (2008)
  • Author(s): 東秀憲, 田村和弘
  • Organizer: 化学工学会第40回秋季大会
  • Place of Presentation: 東北大学, 仙台市(宮城県)
  • Year and Date: 2008-09-24
• [Presentation] EPM2モデルを適用した分子動力学法による超臨界二酸化炭素の自己拡散係数の計 (2008)
  • Author(s): 東秀憲
  • Organizer: 化学工学会第40回秋季大会
  • Place of Presentation: 仙台
  • Year and Date: 2008-09-24