ศ Ꮚ ຊ Ꮫ ࢩ ࢩ ࠾ ࡅ 㧗 ศ Ꮚ ⤖ ᬗ ࣓ ᵓ 㐀 ࡢ⏕ ᡂ ἲ ᒣ ⏣ ᛅ * ⋢ Ⰻ * Generation Method of Polymer Crystalline Lamella in Molecular Dynamics Simulation Tadaaki YAMADA * and Yoshinori TAMAI * (Received January 19, 2018) In order to study fracture and deformation of semicrystalline polymer materials using a molecular dynamics (MD) simulation, we have to generate lamella structures. In this study, a new method to generate the lamella structures was proposed and tested. The MD simulations were performed using NVT or NPT ensemble in the temperature range of 300-1000 K. The stability of crystals, molecular arrangements, and chain entanglements were examined carefully, using various initial chain arrangements and thermal histories. Obtained lamella structure shows satisfactory response to external stresses. Key Words : Molecular Dynamics Simulation, Lamella, Polypropylene, Crystal 1. ⥴ ゝ 㧗ḟᵓ㐀ᣢࡘ㧗ศᏊ⤖ࡣᬗࢫ㸪 ࣓㸪ࢱศᏊ➼ᵝ࡞ࠎせ⣲࠶ࡀࡓ㸪㧗ศᏊᮦ ᩱ◚ࡢቯᶵᵓ࠸ࡘࡣศᏊ㆟ㄽࡍᚲせ ࠶ࡀ㸬⤖ᬗᛶ㧗ศᏊ⌫ࡣᬗ⌫࠺࠸≧⤖ࡢᬗ⤌⧊ ᵓᡂࡉ㸬⌫ᬗࡣ࣓ࡤᯈ≧⤖ᬗ ࡀᨺᑕ≧ఙࡧࡁ࠸㸬⌫ᬗෆ⤖ࡣᬗ ✚ࡢࢫᒙᵓ㐀ࡗ࡞࠾ศᏊ㙐ࡣ࣓ ᑐࡋᆶ┤᪉୪ࡔ≧ែ⤖ᬗࡋ ࡉࢢ࠸㸬࣓㛫⤖ࡣᬗኈ⧅ࢱࡄศ ᏊࡀᏑᅾࡍ㸬ࢱศᏊࡢᙧែࡣᵝࠎ࠶㸬ඹ᭷ ⤖⤖ᬗኈ⤖࠸ศᏊ㙐㸪 ኈࡢᘬࡗ㸪⤖ᬗฟࡓศᏊ㙐ࡀ ࢫෆࡅࡔ⤡࠺≧ែ➼ࡀΰࡋ࠸ [1] ࡀ㸪 ࡑࡢᏑᅾẚ⋡ࡣ☜ࡗ࡞࠸࡞࠸㸬ࡋࢱࡋ ศᏊࡣ㧗ศᏊࡢຊᏛ≉ᛶ࡞ࡁᙳ㡪ཬࡓࡍ Ỵࡋ↓ど࠸࡞ࡁᏑᅾ࠶㸪ࢩࢩ ࢹධࡅ࡞࡞ࡤ࠸࡞㸬ࡢࡇ ࡞࠺◚ቯ㛵ࡍせ⣲ศᏊㄪࡓ㸪㧗 * ᕤᏛ◊✲⛉≀⌮ᕤᏛᑓᨷ * Applied Physics Course, Graduate School of ___Engineering ศᏊࡢࢹᑐࡋᛂຊ༳ຍࢩࡢࢩ ⾜࠺㸬ࡓࡢࡑ✲◊ࡣᑐ㇟࠶㧗ศᏊࡢ ࢹసᡂࡅ࡞ࡋ࡞ࡤ࠸࡞㸬⤖ᬗ ࢫࡣẚ㍑ⓗᐜసᡂࡁࡀ㸪ࡑΰࡏࡉ㸪 ࡋࢱศᏊ⣔ཎᏊࢹసᡂࡍ ࡣヨ⾜㘒ㄗࡀᚲせ࠶㸬ࡇࡑ㸪⾲㠃 ࢹ≉Ṧ࡞ศᏊ㙐㓄⨨ࡢࢹ࡞ᑐࡋᵝ ࠎ࡞᮲௳⇕ฎ⌮ࡍࡇ ᗘศᏊ㙐㓄⨨ 㧗ศᏊࡢᛂ⟅ᛶㄪ㸪࣓ᵓ㐀ࡢࢹ⏕ᡂ ࡍࡢ㐺ษ࡞᮲௳Ỵᐃࡓࡋ㸬 2. ࢩ ࢩ s-PP ⤖ᬗ ࡣX ⥺ᅇᢡᐇ㦂 [2] ࢹࡢࢱ⏝࠸ᮇ ᵓ㐀⏕ᡂࡓࡋ㸬3 ḟඖ࿘ᮇቃ⏺᮲௳⏝࠸⤖ᬗ ࡢศᏊ㙐᪉↓㝈✚ᒙࡉࡓ࣓ᵓ㐀⏕ᡂ ࡓࡋ㸬⤊ⓗసᡂࡓࡋ࣓ᵓ㐀࠸ࡘ⤖ࡣᬗ ᒙࡢ㔜ᗘ ࡣ32㸪ࢫᒙࡢ㔜ᗘ ࡣ32㹼 128 ࠶㸬⥲ཎᏊࡣ⣙ 2 ࠶㸬࣓ᵓ㐀 ⤖ࡢᬗ㒊ศ௨እࡣᐦᗘࡀప࡞ࡃ࠺ศᏊ㙐㓄 ࡋ⨨㸪ࢫෆ⤖ᬗኈ⤖ࡧࡅศᏊ 㙐(entangled cilium)⤡ࡀ࠺࠺ࡓࡋ㸬㧗 ࢫᒙࡢศᏊ㙐⤡ࡓࡏᚋ㸪෭ࡋ㸪ᚋ ࢧࡢࢢࢭࡢゅᗘᅛᐃゎ㝖ࡓࡋ㸬ศᏊ 17 福井大学 大学院工学研究科 研究報告 第 66 巻2018 年3 月 Mem. Grad. Eng. Univ. Fukui, Vol. 66(March 2018)