| 학회 |
한국고분자학회 |
| 학술대회 |
2002년 봄 (04/12 ~ 04/13, 서울대학교) |
| 권호 |
27권 1호, p.40 |
| 발표분야 |
고분자 구조 및 물성 |
| 제목 |
Nanostructure in Amorphous Melts of Poly(n-alkyl methacrylate) from Molecular Dynamics Simulations and X-ray Scattering Experiments |
| 초록 |
Conformational energy profiles of model molecules for poly(n-alkyl methacrylate) are studied by means of high-level quantum chemistry calculations. First, improvements on the force field parameters for molecular simulations of poly(n-alkyl methacrylate) systems are made using ab initio energy profiles. Molecular dynamics simulations based on these force fields are carried out for poly(methyl methacrylate)(PMMA), poly(ethyl methacrylate)(PEMA), and poly(butyl methacrylate)(PBMA). Calculated structure factors from molecular dynamics simulations are compared with experimental X-ray patterns. Temperature dependence of the polymerization peaks whose intensities increase with increasing temperature is monitored at three different temperatures ( 350K, 400K, and 450K ). The simulations and the X-ray scattering experiments show the absence of local order in PMMA, consistent with previous studies. However, PEMA and PBMA melts appear to exhibit local nanostructures. |
| 저자 |
정원희1, 장재언2, M. Wind*3, H. W. Spiess*4, 윤도영
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| 소속 |
1서울대, 2*Max-Planck-Institut fur Polymerforschung, 3D-55021 Mainz, 4Germany |
| 키워드 |
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| E-Mail |
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