https://scholars.lib.ntu.edu.tw/handle/123456789/80926
標題: | 聚合物介面粗粒化分子勢能之研究(1/2) Coarse-Grained Intermolecular Potentials for Polymers at Interfaces |
作者: | 趙聖德 | 關鍵字: | 聚合物;粗粒化;分子間勢能;ab initio 計算;分子動力學;分子力學;生物感測器;polymer;coarse-grained;intermolecular potential;ab initio calculation;molecular dynamics;molecular mechanics;biosensor | 公開日期: | 31-七月-2005 | 出版社: | 臺北市:國立臺灣大學應用力學研究所 | 摘要: | 在第一年計畫裡面,我們報告建立電腦模擬實驗室的成果及現有的研究結果。我們也 對之前所提的研究計畫達成度做了評估。以下列出主要的幾點:(1)我們已經在我們自己 的實驗室建立了5-node,雙CPU,AMD250 的PC-cluster。(2)我們繼續發展粗粒化模型 的理論並對從小的官能基到大的聚合物系統界面做數值分析測試。(3)我們也完成一些較 高層級(MP2 層級)的ab initio 計算,並使用較大的基底,來計算小的官能基分子(水、 甲烷、乙烷、丙烷、乙醇、二甲醚)。(4)我們正在研究兩個碳球並使用Brenner-Tersoff 的 力場來作為建構粗粒化的分子間勢能方法。(5)我們正在研究有關苯環的粗粒化分子力學 模擬,以及液態甲烷的分子動力學模擬。(6)我們也初步做了有關複雜性生物巨分子之生 物感測器的分子力學與動力學分析。我們評估使用高性能的計算來達到方法學發展和數值 實驗分析是很有可為的。 In the first year of this start-up project, we report the progress in establishing a simulation laboratory and current research results. We also evaluate the anticipated goals we promised to achieve in the research proposal. The notable points are: (1) We have built a 5-node dual-processor AMD250 PC cluster situated at our home Institution. (2) We continue to develop theoretical methodology to improve the coarse-grained rigid blob (CGRB) model and perform numerical tests on its applicability to systems starting from small functional groups towards polymeric systems at interfaces. (3) We have performed ab initio quantum chemistry calculations on small functional groups (water, methane, ethane, propane, ethanol and dimethylether) at the MP2 theory level using large basis sets. (4) We have been studying the fullerene dimer using the Brenner-Tersoff type force field to construct the coarse grained intermolecular potential. (5) We are performing coarse-grained molecular mechanics simulations for benzene clusters and molecular dynamics simulations for methane liquids. (6) We have performed preliminary molecular mechanics and kinetics analysis of the interactions between biomoleculaes involved in the biosensors. Our mid-stage evaluation about the methodology development and the numerical experimenting using high performance computing facilities are very promising. |
URI: | http://ntur.lib.ntu.edu.tw//handle/246246/21728 | 其他識別: | 932119M002036 | Rights: | 國立臺灣大學應用力學研究所 |
顯示於: | 應用力學研究所 |
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932119M002036.pdf | 295.19 kB | Adobe PDF | 檢視/開啟 |
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