中科大 Materials Studio 培训教程 1（包你学会！）.pptVIP

Dr. Olaf Evers at BASF has used the MesoDyn mesoscale modeling code to clarify the complex behaviour which occurs in the early stages of latex particle formation. This part of the process is too short-lived to be analyzed experimentally * Contours of electronic charge density on a plane through the axis of a unit cell of a (10,18) chiral carbon nanotube filled with three C60 fullerenes (a nano-peapod). An electronic density isosurface of a 541-atom portion of graphene. Two proteins in contact. Electronic charge density of one of the proteins. * Plots of the squares of canonical molecular orbitals of a segment of a (5,5) armchair metallic carbon nanotube. Left: the Highest Occupied Molecular Orbital (HOMO). Right: the Lowest Unoccupied Molecular Orbital (LUMO). ? * A silicon nanocrystal. On the left the electronic density is plotted on a surface of the total electrostatic potential. On the right contours of the electronic density on a plane through the nanocrystal are shown. ? * Study the stability of clusters such as the gold nanocluste Diffusion of sodium ions through a sodium silicate glass * Absorption isotherms for carbon dioxide adsorption on DAY, NaY, and NaLSX at 300 K: squares represent the simulation results, open circles the experimental measurements. * * 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。体系的微相分离、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，化妆品，混合聚合材料，表面溶剂，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 required for a calculation increases linearly with the