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題名 | 奈米粒子聚合機制之分子動力學研究=Aggregation of Nanoparticles by Molecular Dynamics Simulation |
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作者 | 方得華; 邱俊偉; Fang, Te-hua; Chiu, Jun-wei; |
期刊 | 南臺科技大學學報 |
出版日期 | 20021200 |
卷期 | 27 2002.12[民91.12] |
頁次 | 頁51-60 |
分類號 | 440.7 |
語文 | chi |
關鍵詞 | 分子動力學; 奈米超微粒; 聚合; Molecular dynamics; Nanoparticles; Aggregation; |
中文摘要 | 本文以分子動力學理論來模擬奈米銅微粒分子團簇的聚合過程。奈米超微粒分子間採用 Morse 勢能模型來計算銅原子間的作用力,依循牛頓第二運動定律,並使用 Gear 五階預測修正法來分析每個步階的分子位置,速度等物理量。為節省電腦計算時間,採用 Verlet 鄰近表列與截斷勢能法則來減少運算量。模擬過程包含未接觸前奈米超微粒之平衡與聚合過程之奈米超微粒動態分析兩個階段。結果顯示:聚合過程包含吸附,頸縮和黏合成長現象;此外,並發現在不同溫度或不同團簇間距下,奈米超微團簇的聚合成長機制也不相同。研究結果將提供奈米超微粒分子合成之機制,並彌補實驗之困難與不足。 |
英文摘要 | Molecular dynamics (MD) was used to simulate the aggregation of copper nanoparticles. Morse potential function was employed to describe interaction forces, and coupling followed Newton's second law of motion. A Gear's predictor-corrector algorithm was used to calculate molecular positions, velocities and accelerations at every time step. Both Verlet's table method and the cutoff potential method were also used to save computer time. MD simulations included both the thermal relaxation of nanoparticles and the aggregating process after the thermal relaxation. Results showed that the aggregation of copper nanoparticles included the process of absorbing, necking, and coalescence processes at different distances and temperatures . This not only reveals the mechanism of nanoparticles aggregation, but will also help make future experimental easier. |
本系統之摘要資訊系依該期刊論文摘要之資訊為主。