1995 Fiscal Year Annual Research Report

複雑液体の物理-A03計算機シミュレーションによる解析-

Research Project

Project/Area Number	07236102
Research Institution	Nagoya University
Principal Investigator	土井正男名古屋大学, 工学部, 教授 (70087104)
Co-Investigator(Kenkyū-buntansha)	星野公三広島大学, 総合科学部, 教授 (30134951) 藤原毅夫東京大学, 工学部, 教授 (90011113) 樋渡保秋金沢大学, 理学部, 教授 (20019491) 高野宏慶鷹義塾大学, 理工学部, 助教授 (90154806) 川勝年洋東京都立大学, 理学部, 助教授 (20214596)
Keywords	ブロック高分子 / 自己組織構造 / 界面活性剤 / 排除体積効果 / 炭素クラスター / ガラス転移 / 第一原理分子動力学 / 擬ポテンシャル
Research Abstract	班全体としては、平成7年9月に3班4班の合同班会議を名古屋で行い、公募研究の参加者の話を中心に、実験から提示された新しい問題、理論・シミュレーション手法の新しい発展について情報を交換し、討論を深めた。更に平成8年の1月に京都で全体会議を行い情報交換と議論を深めた。このような活動の中で分担者が行ってきたものの中で代表的な成果を以下に記す。土井は、ブロック高分子の作るラメラ-構造が流れの場の中でどのように変形、合体、分裂するかをシミュレーションによって調べ、結果を安定性理論によって解釈した。川勝は相分離の結果現れる自己組織構造が界面活性剤の影響でどのように変化するかをシミュレーションで調べ,非対称構造の界面活性剤のつくる相分離構造の特徴を明らかにした。高野は排除体積のある高分子の緩和の様子を分子動力学で調べ、Edwards近似の有効性を実証した。樋渡はガラス転移の緩和の特異性を分子動力学によって調べている。また炭素クラスターがサッカーボール構造を作って行く過程を分子動力学シミュレーションによって明らかにした。藤原は複雑液体の第一原理分子動力学シミュレーションを大きい系で実現するため、ultra-soft擬ポテンシャル最適化の方法を明らかにした。現在、実空間で第一原理分子動力学をおこなう計算プログラムを開発中である。星野は高温・高圧下の液体アルカリ金属の電気伝導度を久保公式を用いて第一原理分子動力学によって計算した。

Research Products
(24 results)

All Other

All Publications (24 results)

[Publications] Toshihiro Kawakatsu: "Phase Separation dynamics in the presence of surfactant molecules with an asymmetric shape" J.Chem.Phys.102. 2247-2253 (1995)
[Publications] J.Hendricks: "Confined semiflexible polymerchains" Phys.Rev.E51. 2658-2661 (1995)
[Publications] Toshihiro Kawakatsu: "Computer simulations of phase separations in surfactant solutions"
[Publications] Hiroshi Takano: "Relaxation Modes in Random Spin Systems" J.Phys.Soc.Jpn. 64. 3688-3698 (1995)
[Publications] J.Habasaki: "MD study of the mixed alkali effect in a lithium-potasium metasilicate glass" J.Non-Crystalline solids. 183. 12-21 (1995)
[Publications] T.Muranaka: "Brelaxation in a highly supercooled state via molecular dynamics simulation" Phys.Rev.E51. 2735-2738 (1995)
[Publications] T.Fujiwara: "Electronic Band Structure Properties in Quasicrystals and Approximants" Int.J.Mod.Phys.
[Publications] T.Hoshi: "Density functional molecular dynamics with real-space-finite difference" Phys.Rev.B52. R5459-R5462 (1995)
[Publications] M.Mikami: "Transferability of Norm-Conserving Pseudopotential Jellium Model Test" J.Phys.Soc.Jpn.64. 1629-1943 (1995)
[Publications] S.Yamamoto: "Electronic transport of 2-D Penrose lattice with random phason strain" Phys.Rev.B51. 8841-8847 (1995)
[Publications] M.Arai: "Electronic Structures of Transition-Metal mono-Oxids in the Self-Interaction Corrected Local Spin Density Approximation" Phys.Rev.B51. 1477-1489 (1995)
[Publications] F.Shimojo: "First-principles molecular-dynamics simulation of expanded liquid rubidium" Phys.Rev.B52. 9320-9329 (1995)
[Publications] Y.Hiwatari: "Slow dynamics in supercooled fluids" J.Mol.Liquids. 65/66. 123-130 (1995)
[Publications] Y.Hiwatari: "Molecular-dynamics study of supercooled liquids and the theory of the glass transition" Phys.Soc.Japan. C3042. 329-339 (1995)
[Publications] T.Odagaki: "Glass transition singularities and slow relaxation" Mat.Res.Soc.Symp.Proc.367. 337-346 (1995)
[Publications] J.Habasaki: "Origins of the two-step relaxation and the boson peak in an alkali silicate glass studied by molecular dynan sma" Phys.Rev.E52. 2681-2687 (1995)
[Publications] T.Fujiwara: "Soaling properties of wave functions and transport coefficients in quasicrystals" Phys.Rev.B53. (1996)
[Publications] S.Kobayashi: "Role of Canonical Orbital of Self-Interaction Corrected Local Spin Density Approximation in Deped System" Phys.Rev.B52. 13718-13721 (1995)
[Publications] S.Munejiri: "An Accurate Method of Deriving Effective Pair Po from Structual Data of Liquid Alkali Metals" J.Phys.Soc.Jpn.64. 344-347 (1995)
[Publications] K.Sonoda: "Screening in Metal Clusters" J.Phys.Soc.Jpn.64. 540-548 (1995)
[Publications] Tsutomu Tomari: "Hysteresis and incubation in the dynamics of volume transition of spherical gels" Macromolecules. 28. 8334-8343 (1995)
[Publications] James L.Harden: "The Effect of Added Triblock Copolymer on the Nonlinear Rheology of Ordered Diblock Copolymer Mesophases" J.Rheology. 40. 187-197 (1996)
[Publications] Hiroya Kodama: "Shear Induced Instability of Lamellar Phase of Block Copolymer" Macromolecules. (1996)
[Publications] Yuichi Masubuchi: "Conformational Dynamics of DNA during Blased Sinsoidal Field Gel Electrophoresis" Electrophoresis. 1. (1996)

1995 Fiscal Year Annual Research Report

複雑液体の物理-A03計算機シミュレーションによる解析-

Principal Investigator

土井 正男 名古屋大学, 工学部, 教授 (70087104)

Research Products

[Publications] Toshihiro Kawakatsu: "Phase Separation dynamics in the presence of surfactant molecules with an asymmetric shape" J.Chem.Phys.102. 2247-2253 (1995)

[Publications] J.Hendricks: "Confined semiflexible polymerchains" Phys.Rev.E51. 2658-2661 (1995)

[Publications] Toshihiro Kawakatsu: "Computer simulations of phase separations in surfactant solutions"

[Publications] Hiroshi Takano: "Relaxation Modes in Random Spin Systems" J.Phys.Soc.Jpn. 64. 3688-3698 (1995)

[Publications] J.Habasaki: "MD study of the mixed alkali effect in a lithium-potasium metasilicate glass" J.Non-Crystalline solids. 183. 12-21 (1995)

[Publications] T.Muranaka: "Brelaxation in a highly supercooled state via molecular dynamics simulation" Phys.Rev.E51. 2735-2738 (1995)

[Publications] T.Fujiwara: "Electronic Band Structure Properties in Quasicrystals and Approximants" Int.J.Mod.Phys.

[Publications] T.Hoshi: "Density functional molecular dynamics with real-space-finite difference" Phys.Rev.B52. R5459-R5462 (1995)

[Publications] M.Mikami: "Transferability of Norm-Conserving Pseudopotential Jellium Model Test" J.Phys.Soc.Jpn.64. 1629-1943 (1995)

[Publications] S.Yamamoto: "Electronic transport of 2-D Penrose lattice with random phason strain" Phys.Rev.B51. 8841-8847 (1995)

[Publications] M.Arai: "Electronic Structures of Transition-Metal mono-Oxids in the Self-Interaction Corrected Local Spin Density Approximation" Phys.Rev.B51. 1477-1489 (1995)

[Publications] F.Shimojo: "First-principles molecular-dynamics simulation of expanded liquid rubidium" Phys.Rev.B52. 9320-9329 (1995)

[Publications] Y.Hiwatari: "Slow dynamics in supercooled fluids" J.Mol.Liquids. 65/66. 123-130 (1995)

[Publications] Y.Hiwatari: "Molecular-dynamics study of supercooled liquids and the theory of the glass transition" Phys.Soc.Japan. C3042. 329-339 (1995)

[Publications] T.Odagaki: "Glass transition singularities and slow relaxation" Mat.Res.Soc.Symp.Proc.367. 337-346 (1995)

[Publications] J.Habasaki: "Origins of the two-step relaxation and the boson peak in an alkali silicate glass studied by molecular dynan sma" Phys.Rev.E52. 2681-2687 (1995)

[Publications] T.Fujiwara: "Soaling properties of wave functions and transport coefficients in quasicrystals" Phys.Rev.B53. (1996)

[Publications] S.Kobayashi: "Role of Canonical Orbital of Self-Interaction Corrected Local Spin Density Approximation in Deped System" Phys.Rev.B52. 13718-13721 (1995)

[Publications] S.Munejiri: "An Accurate Method of Deriving Effective Pair Po from Structual Data of Liquid Alkali Metals" J.Phys.Soc.Jpn.64. 344-347 (1995)

[Publications] K.Sonoda: "Screening in Metal Clusters" J.Phys.Soc.Jpn.64. 540-548 (1995)

[Publications] Tsutomu Tomari: "Hysteresis and incubation in the dynamics of volume transition of spherical gels" Macromolecules. 28. 8334-8343 (1995)

[Publications] James L.Harden: "The Effect of Added Triblock Copolymer on the Nonlinear Rheology of Ordered Diblock Copolymer Mesophases" J.Rheology. 40. 187-197 (1996)

[Publications] Hiroya Kodama: "Shear Induced Instability of Lamellar Phase of Block Copolymer" Macromolecules. (1996)

[Publications] Yuichi Masubuchi: "Conformational Dynamics of DNA during Blased Sinsoidal Field Gel Electrophoresis" Electrophoresis. 1. (1996)

土井正男名古屋大学, 工学部, 教授 (70087104)