本文選題：分子動力學(xué) + Open�。� 參考：《廣東工業(yè)大學(xué)》2017年碩士論文

【摘要】：近幾年來,仿真計算作為現(xiàn)代科學(xué)研究的一種方法,其作用日益重要。而隨著納米技術(shù)的廣泛應(yīng)用,以分子動力學(xué)為代表的微觀計算模擬方法也在微納加工等領(lǐng)域起著不可替代的作用,它能夠模擬的尺度可以達(dá)到納米到微米,其適用的的對象包括了工程材料和有機(jī)分子等的多種模擬場合,使得它在現(xiàn)代科技中涉及的領(lǐng)域十分廣泛。但是當(dāng)前很多開源分子動力學(xué)軟件存在建模不便等問題,針對這一問題,開發(fā)了一款分子動力學(xué)可視化建模軟件NSS(Nano Simulation System)。該軟件的可視化部分以O(shè)penGL為理論基礎(chǔ),UI基于Qt設(shè)計,設(shè)計了全局的交互操作,運(yùn)用Open GL的基本變換實現(xiàn)了模型的旋轉(zhuǎn)、平移、縮放等操作,支持鼠標(biāo)對模型的選取等操作。幾何模型的構(gòu)建基于開源建模核心Open CASACDE,使用了兩種模型構(gòu)建方法,三維圖元布爾運(yùn)算以及二維圖元拉伸法�？芍苯由傻娜S圖元包括球體、錐體等基本三維模型,布爾運(yùn)算支持相減、融合和相交三種計算方式,能適用于大部分模型的生成要求。其模型的邊界表示法包含完整的幾何數(shù)據(jù)和拓?fù)鋽?shù)據(jù),為實現(xiàn)離散算法提供了基礎(chǔ)。NSS的分子動力學(xué)建模是以比較常見的幾何模型為基礎(chǔ),通過算法計算得到離散模型的方法,幾何模型的建模較容易,非常適合工程背景的使用者。該軟件根據(jù)分子動力學(xué)仿真的基本特點和晶體微觀結(jié)構(gòu)的特征,結(jié)合幾何模型的模型數(shù)據(jù),通過算法計算使得晶體構(gòu)型能有序地充滿整個模型,得到適于表現(xiàn)材料微觀構(gòu)型的離散模型數(shù)據(jù),支持體心立方、面心立方構(gòu)型及六方最密堆積等晶體微觀結(jié)構(gòu)材料的離散,也支持自定義粒子類型的離散,提供了分子動力學(xué)中固定邊界、恒溫邊界等邊界條件處理的自動生成方法。由于目前大多數(shù)開源分子動力學(xué)軟件都接收文本格式的輸入這一情況,NSS設(shè)計開發(fā)了針對開源微納仿真軟件的數(shù)據(jù)傳遞接口,除離散模型及邊界粒子信息可直接導(dǎo)出文本使用外,初始條件及其他條件的設(shè)定也有程序的可視化界面進(jìn)行輸入及導(dǎo)出。使用這一方法對模型實例的計算,取得了可信的計算結(jié)果,有效地解決了分子動力學(xué)仿真前處理建模繁瑣的問題。NSS程序作為開發(fā)的分子動力學(xué)可視化建模軟件,其功能全面,使用簡單,適用范圍廣泛,是使用分子動力學(xué)模擬的有力工具。
[Abstract]:In recent years, as a method of modern scientific research, simulation computation is becoming more and more important. With the wide application of nanotechnology, the micro-computing simulation method, represented by molecular dynamics, also plays an irreplaceable role in the field of micro-nano machining, and it can simulate the scale of nanometers to microns. The objects of application include engineering materials and organic molecules, which make it widely used in modern science and technology. However, many open source molecular dynamics software has some problems, such as modeling inconvenience. Aiming at this problem, a molecular dynamics visualization modeling software NSS(Nano Simulation system is developed. The visualization part of the software is based on OpenGL theory and UI is designed based on QT. The global interactive operation is designed. The basic transformation of Open GL is used to realize the operation of model rotation, translation, scaling and so on, and the operation of selecting the model by mouse is supported. The construction of geometric model is based on the open source modeling core Open CASACDE. Two methods are used to construct the model, namely, 3D Boolean operation and two-dimensional drawing method. The directly generated 3D graph elements include the basic 3D models such as sphere and cone. Boolean operations support subtraction fusion and intersection which can be applied to the generation requirements of most models. The boundary representation of the model contains complete geometric data and topological data, which provides the basis for the discrete algorithm. The molecular dynamics modeling of NSS is based on the more common geometric model, and the discrete model is obtained by the algorithm. The modeling of geometric model is easy, and it is very suitable for the users of engineering background. According to the basic characteristics of molecular dynamics simulation and the characteristics of crystal microstructure, the software combines the model data of the geometric model and makes the crystal configuration fill the whole model in an orderly way through the calculation of the algorithm. The discrete model data suitable for representing the microstructure of materials are obtained, which support the discretization of crystal microstructure materials such as body-centered cubic, face-centered cubic and hexagonal most dense stacking, and also support the discretization of self-defined particle types. An automatic generation method for the treatment of fixed boundary and constant temperature boundary in molecular dynamics is presented. Due to the fact that most open source molecular dynamics software accept input of text format, NSS has designed and developed a data transfer interface for open source micro / nano simulation software, except for discrete model and boundary particle information, which can be directly exported for text use. Initial conditions and other conditions are also set with the program's visual interface for input and export. Using this method to calculate the model example, the credible calculation results are obtained, and the complicated problem of pre-processing modeling of molecular dynamics simulation. NSS program is used as the developed molecular dynamics visual modeling software, and its function is comprehensive. It is a powerful tool for molecular dynamics simulation.
【學(xué)位授予單位】：廣東工業(yè)大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2017
【分類號】：TB383.1;TP311.52

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