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单击此处编辑母版标题样式,单击此处编辑母版文本样式,第二级,第三级,第四级,第五级,*,*,计算机越来越廉价，功能却越来越强大。,试验费用趋向于越来越昂贵时间和金钱。,如果计算机模拟能在某种程度上提供足够的进度，会比真实的试验节省费用。,解释实验结果。,引言：,Wien2K,Gaussian,，,VASP,Material Studio.,计,算,材,料,学,Material Studio的特点：,采用效劳器/客户机模式的软件环境，Microsoft标准用户界面，不需要登录效劳器。,Http,Gateway,Ftp,XP,2000,2003,Vista,2008,第一章,Material Studio,简介,Module,parallel?,Windows,Linux IA32,Linux IA64,Module,parallel?,Windows,Linux IA32,Linux IA64,Materials Visualizer,ONETEP,Adsorption Locator,Polymorph,Amorphous Cell,QMERA,Blends,QSAR and QSAR Plus,CASTEP and NMR CASTEP,Reflex-Pattern Processing and Powder Diffraction,COMPASS,Reflex-Powder Indexing,CCDC,Reflex-Powder Refinement,Conformers,Reflex Plus,Discover,Reflex QPA,DMol,3,Sorption,DPD,Synthia,Equilibria,VAMP,Forcite,X-Cell,Gaussian,Mesotek,GULP,Morphology,MesoDyn,Materials modeling and simulation helps to understand and control materials structure,properties,and processes.These phenomena are determined across a range of length and time scales,each requiring specialist modeling technologies.,能够容易地创立并研究分子模型或材料结构，使用极好的制图能力来显示结果。,与其它标准PC软件整合的工具使得容易共享这些数据 Origin,Matlab。,采用材料模拟中领先的十分有效并广泛应用的模拟方法LDA,GGA。,可模拟的内容：催化剂、聚合物、固体化学、结晶学、晶粉衍射以及材料特性等。,主要模块：,Visualizer,建模模块,Amorphous Cell,Blends,CASTEP,Conformers,DMol3,DPD,Discover,Equilibria,Forcite,GULP,MesoDyn,Morphology,Onetep,Polymorph,QMERA,Reflex,Synthia,VAMP,Gaussian,计算和分析模块,Visualizer:,图形化计算模型的构建模块,晶胞，分子，晶体外表，纳米结构，聚合物,构建计算的模型,锐钛矿,TiO,2,TiO,2,(111),Pt(110)-CO(2x1),碳纳米管,TiO,2,纳米棒,Amorphous Cell,：用于对无定形材料的性质研究,应用实例：,Investigation of New Polymer Electrolytes,Task is to identify and rate new polymer structures using molecular dynamics simulations to estimate the rate of diffusion of lithium cations through a polymer matrix,。,J.Electrochem Soc.,142,(,1995,),1859,CASTEP,模块,Cambridge Serial Total Energy Package),先进的量子力学程序，广泛应用于陶瓷、半导体以及金属等多种材料。可研究：晶体材料的性质半导体、陶瓷、金属、分子筛等、外表和外表重构的性质、外表化学、电子结构能带及态密度、声子谱、晶体的光学性质、点缺陷性质如空位、间隙或取代掺杂、扩展缺陷晶粒间界、位错、成分无序等。可显示体系的三维电荷密度及波函数、模拟STM图像、计算电荷差分密度。MS4.0版本起可计算固体材料的红外光谱和磁性体系。,Compute Ellingham diagrams,plots of the standard free energy of reaction(,D,G)vs temperature.,实例,1.Ab initio Thermodynamics of Oxide Phase Stability,RuO,2,很稳定，而,RhO,2,Rh,2,O,3,at 750,o,C,Comp.Mat.Sci.33,83(2005).,实例,2.Crystal structure determination from conventional X-ray powder diffraction data of polycrystalline materials,J.Chem.Phys.2000,113,7756-7764.,Optimization of atomic coordinates by DFT calculations using DMol,3,or CASTEP,实例,3.,Manipulation of Carbon Nanotubes using Nitrogen Impurities,Physical Review Letters,91,(2003)105502,the charge density,实例,4.Oxygen Manipulation of the Structural and Optoelectronic Properties of Silicon Nanodots,Physica Status Solidi(A),197,251(2003).,Phys.Rev.B.,68,085327(2003).,J.Appl.Phys.,94,2130(2003,Phys.Rev.B,2003,67,245404,实例,5.Understanding the Properties,(structural,mechanical,vibrational,and electronic),of Carbon and Boron-nitride Nanotubes,J.Chem.Phys.,2001,115,(11),5272-5277,The CASTEP simulations resulted in the following:,CO 优先吸附在Pt外表的顶位,Oxygen 优先吸附在Cu3Pt(111)外表Cu原子间的空心位,CO(or Oa)在合金外表的吸附能比两种纯金属外表的吸附能低。,合金外表上CO 氧化的势垒比在纯金属外表低.说明Cu3Pt 可能是比Pt or Cu更好的催化剂。,The physical origins of the result,实例,6.Study of the Effect of Alloying on the Surface Reactivity of Catalysts,实例,7.Investigation on III-V Nitrides,彰化師範大學碩士论文顏勝宏,Vergards Law,实例,8.Surface Corrosion Studies of Iron-Chromium Stainless Steels,Chem.Phys.Lett.,(2004)383,549-554.,实例,9.N,掺杂,TiO,2,光学性质的计算：,独特的密度泛函DFT量子力学程序，是唯一可以模拟气相、溶液、外表及固体等过程及性质的商业化量子力学程序，应用于化学、材料、化工、固体物理等许多领域。可用于研究均相催化、多相催化、半导体、分子反响等，也可预测诸如溶解度、蒸气压、配分函数、溶解热、混合热等性质。可计算能带结构、态密度。基于内坐标的算法强健高效，支持并行计算。MS4.0版本中参加了更方便的自旋极化设置，可用于计算磁性体系。,DMol3,模块,Chemical Physics Letters,395,7-11.,实例,1.Metal-Nanotube Interactions Binding Energies and Wetting Properties,An(8,0)SWNT on metal surfaces:,(a)Au(100);(b)Pd(111);(c)Pt(111).,E,b,(Pt)E,b,(Pd)E,b,(Au),实例,2.Hydrogen Storage For Fuel Cells-A Density Functional Theory Study of Hydrogen Adsorption on Aluminium Clusters,Phys.Chem.Chem.Phys.,1999,1,13-21,Electron density of Al,13,H isomers,实例,3.Atomistic Modeling of Chemical Vapor Deposition (CVD):Silicon Oxynitride,实例,4.Understanding the Nitrogen Dioxide Sensing Mechanism of Tin Dioxide Nanoribbons,Nano Letters,2003,3(8),102,Molecular model of a SnO,2,nanoribbon,showing its exposed surfaces and edges.,实例五、,Activity of Lanthanum-based Catalysts at The Dow Chemical Company,J.Phys.Chem.B,2005,109,11634-1164.,MesoDyn模块,MesoDyn是一个介等尺度动力学方法，用于研究跨越长时间过程的大体系。此方法使用源自化学组分梯度和朗文噪音的组分密度场方法。体系的微相别离、胶束和自组装过程都可以使用MesoDyn程序进行研究。在固定几何结构的剪应力和受限影响都可以进行研究。MesoDyn的应用包括：涂料，化装品，混合聚合材料，外表溶剂，复杂药物传输以及其它领域。,实例,.Mesoscale Modeling of Latex Seed Formation,ONETEP,模块：,ONETEP is a revolutionary quantum mechanics-based program designed specifically for calculations on,large systems,(500 atoms).ONETEP brings the accuracy of density functional theory(DFT)to bear on systems such as protein-ligand complexes,grain boundaries,and nanoclusters systems,which in the past,could only be treated by less accurate,approximate methods.,ONETEP is a linear scaling DFT code,so the time requi
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