Multi Scale Materials Design
California Institute of Technology
Advances in theory are making it practical to consider fully first principles (de novo) predictions of many important systems
and processes in the materials, chemical, and biological sciences. In order for such de novo atomistic simulations to fully
impact industrial applications, it is necessary to develop strategies for linking the time and length scales from electrons to
manufacturing. Particularly important for nanoscience is the use of de novo methods since experimental input data is
usually not available.
We will describe some of the advances in the methods of quantum mechanics, force fields, and molecular dynamics that
are beginning to provide fully first principles (de novo) predictions of the properties and processes for such systems.
We will illustrate some of the recent progress in Multi Scale Materials Design with applications to various problems in
materials ranging from metals and oxides to semiconductors and polymers to nucleic acids and proteins.
Topics to be covered will be selected from:
· Reactive Force Fields: doing chemistry with classical mechanics
· First principles Plasticity in metal alloys: nanometers to meters
· Structures and properties of complex polysaccharide solutions
· Critical issues in semiconductor processing
· Predicting structures, properties, and phase transitions of metals, metal oxides, and mixed metal oxides
· Predictions of Structure and Function of GPCR's