NanoScienceWorks

William A. Goddard III

Position	Department / Business Unit
Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics and Director of the Materials and Process Simulation Center
Institution	Disciplines
California Institute of Technology	Chemistry
City	State / Provence
Pasadena	CA
Country	Website
USA	link
Fax

Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics and Director of the Materials and Process Simulation Center. Professor Goddard's research focuses on developing new methods for theory including: quantum mechanics for the electronic wavefunctions of large molecules and crystals, including the many-body effects needed to describe reactions; force fields to describe the dynamics of atomic motions; molecular dynamics of large molecules and solids to determine the structure, vibrations, and dynamical processes of materials; statistical mechanics to describe phase diagrams (mixtures of molecules and polymers; metallic alloys).

Professor Goddard is the Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics and Director of the Materials and Process Simulation Center at the California Institute of Technology. The long-term objective of Professor Goddard's research has been to describe the properties of chemical, biological, and materials systems directly from first principles (without the necessity of empirical data).To accomplish this, his group has been developing new theory, new methods, and new software.His group's approach builds from Quantum Mechanics (QM) through a hierarchy of more approximate methods suitable for longer length and times scales as indicated in the figure including Molecular Dynamics (MD), mesoscale dynamics, and macroscopic dynamics. The couplings between the length scales provide the means of determining the parameters [e.g. Force Fields (FF)] essential in the coarser descriptions. This research in methods involves

• QM (for example, new functionals for Density Functional Theory, new approaches to Quantum Monte Carlo methods, Forces due to solvation, and hybrid QM mixing various levels of theory).
• FF (describing chemical reactions and phases transitions)
• MD (describing solvation forces and complex properties of interfaces)
• Meso Dynamics (extracting effective FF for pseudoparticles)

These methods are applied methods to critical problems in chemical, biological, and materials systems. Usually in such problems, there is a dearth of reliable experimental data, and hence they validate their new methods by application to problems well characterized experimentally. Areas of current research interest include:

• BIOTECHNOLGY (Protein Folding, Structure and function of G-Protein Coupled Receptors, design of non-natural Amino Acids to be incorporated in biopolymers, Pharma)
• POLYMERS (prediction of structures and properties of Dendrimers, Gas diffusion through polymers, Surface Tension of polymers)
• CATALYSIS (Methane Activation, Metathesis, Selective Oxidation and Ammoxidation of alkanes)
• SEMICONDUCTORS (Reconstruction and Epitaxial Growth of GaN, structure and properties of the Si/SiO2 interface, diffusion of dopants in Si nanoscale devices)
• CERAMICS (structures and phase diagrams, structural and catalytic properties)
• METAL ALLOYS [Plasticity (dislocations, crack propagation, spall), Glass Formation]
• NANOSCALESYSTEMS (Carbon Nanotubes, Self-Assembly, NanoStructured diamond, bionanotechnology)
• ENVIRONMENTAL (Dendrimers for Selective Encapsulation, phase equilibria in particulates)

Most of these projects involve collaborations with experimentalists at Caltech, other universities, national laboratories, or industry.

Education

Books

Important Articles

By this Researcher

Handbook of Nanoscience, Engineering, and Technology - Second Edition List Price $154.95 / £98 Buy with member discount

More publications by this researcher

Related Content

UCLA Team Develops Graphene-Based Supercapacitor

Researchers at University of California at Los Angeles (UCLA) have developed a supercapacitor or electrochemical capacitor (EC) composed of an expanded network of graphene — a one-atom-thick layer of graphitic carbon. The team demonstrated excellent mechanical and electrical properties as well as exceptionally high surface area.

Graphene: Synthesis and Applications: Author Interview

As the nanocommunity celebrates the year since the pioneers of graphene won the Nobel Prize, NanoScienceWorks.org speaks with the co-editor of Graphene: Synthesis and Applications. This is first comprehensive book to look at the exciting industrial properties and promises of graphene’s planar sheet. Prof. Wonbong Choi is the Director of Nanomaterials & Device Laboratory at Florida International University’s Department of Mechanical and Materials Engineering.

Rice University Opens Graphene for Organic Chemistry

Rice University researchers have found a highly controllable way to attach organic molecules to pristine graphene. The work opens the door for a new class of chemical sensors, thermoelectric devices and metamaterials.