| 학회 | 한국고분자학회 |
| 학술대회 | 2004년 가을 (10/08 ~ 10/09, 경북대학교) |
| 권호 | 29권 2호, p.18 |
| 발표분야 | 고분자 구조 및 물성 |
| 제목 | Molecular dynamics simulation using artificial neural nets |
| 초록 | In this talk I shall present a new method of conducting molecular dynamics (MD) simulations that uses an artificial neural to increase computational speed by over two orders of magnitude. The technique enables dynamical simulation of hard objects of essentially arbitrarily complex geometry and is well suited to the simulation of granular materials or polymers that contain granular additives. The method will be illustrated using an MD study of an ensemble of 1800 hard smooth impenetrable equilateral triangles in two dimensions. At high packing fraction (0.6 ＜ ρ ＜0.9) this system exists as a liquid-crystalline-like phase (LCP) in which there is no long-range translational order but in which there is nearly perfect long-range orientational order. As the packing fraction decreases the LCP undergoes a transition to a fluid state in which the long-range orientational correlation vanishes but short-range order is retained. Long-lived clusters, notably hexamers are clearly apparent in the liquid phase and appear to be stabilized by a sort of internal “orientational” osmotic pressure. It is clearly seen that even at very low packing fraction the shape of particulate additives gives rise to long-range structures that are not random. These methods have the potential to bridge the distance and timescale gap in molecular dynamics simulation and are complimentary to coarse grained simulations. The extension to atomistic and colloidal systems will be discussed briefly. References: J.F. Maguire et. al., Proc. Materials Research Society, vol.700, 241, 2002. R.S. Saksena, L.V. Woodcock and J.F. Maguire ,Molecular Physics, vol. 102, 2004. J.F. Maguire and M. Benedict, Physical Review B, accepted for publication, June 2004. Bio. Data: John Maguire is Chief of the Polymers Branch at the Air Force Research Laboratory, Materials and Manufacturing Directorate. He directs research groups in the areas of structural, photonic, conductive, computational and biological macromolecular science and engineering. He holds adjunct Professorships at a number of Universities, has published widely in the refereed literature and has made numerous invited presentations both nationally and internationally. He has a PhD (physical chemistry) from the University of Ulster, is a Fellow of the Royal Society of Chemistry (FRSC), a Fellow of the Society of Manufacturing Engineers (FSME) and in 2004 earned the UK’s Doctor of Science degree (D.Sc.) in recognition of his contributions to materials science and engineering. He is or has been an office holder or member of a number of learned organizations (ACS, APS, MRS, AAAS) as well as the Priestly Society and the Faraday Society. |
| 저자 | John F. Maguire |
| 소속 | Polymers Branch |
| 키워드 | |
