滁州学院2007年科研立项项目title36.ppt

Nanomaterials;What are they?;Nanomaterial Composition;How they are made;Bucky Ball properties;Bucky Ball properties cont.;Buckminsterfullerene uses;Bucky Ball (C60);Nanotube properties;Nanotube uses;Nanotubes;Applications of Nanotechnology;More applications…;Even more applications…;Still more applications…;Applications wrapup;Modeling and Simulation of Nanostructured Materials and Systems;Preface;Significant events In materials;Cont.;Why we need Computational Materials?;;;Benefit of Computational materials;Schematic illustration of relationships between time and length scales for the multi-scale simulation methodology.;Cont.;Cont.;Cont.;Nanostructured Materials;;Simluation methods;Atomistic, Molecular Methods;;;;For example;;;;Basic steps in the MD simulation;Monte Carlo Simulation;;;Continum Methods;;;These laws provide the basis for the continuum model and must be coupled with the appropriate constitutive equations and equations of state to provide all the equations necessary for solving a continuum problem. The state of the continuum system is described by several thermodynamic and kinematic state variables. The equations of state provide the relationships between the non-independent state variables. ;;;In general, this is given as: ;where W is the virtual work which is the work done by imaginary or virtual displacements, is the strain, is the stress, P is the body force, u is the virtual displacement, T is the tractions and F is the point forces. The symbol is the variational operator designating the virtual quantity. For a continuum system, a necessary and sufficient condition for equilibrium is that the virtual work done by sum of the external forces and internal forces vanish for any virtual displacement. ;Software for Nanomaterials;BOSS-Biochemical and Organic Simulation System ;XMakemol;Features;;;;;Amsterdam Density Functional (ADF) package ;;ARP/wARP? ;;Chemsuite - A suite designed for chemistry on Linux;General Atomic and Molecular Electronic Stru