第一章 Material Studio简介79592.ppt

* 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. * * 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 number of atoms, much more slowly than in conventional DFT approaches. Because of this unique feature, the program can be used to model systems larger than were ever possible be