We have an immediate opening for postdoctoral scholars in the area of modeling of condensed phase energetic materials (EM) and nanocomposites using large-scale molecular dynamics simulations with reactive force fields and first-principles (QM/DFT) calculations of such materials at extreme conditions. Energetic materials are molecular crystals composed of medium-sized polyatomic molecules (RDX, HMX, PETN, TATB). Specific problems of interest include shock-induced plasticity, chemical reactions, and transition to detonation, as well as thermal decomposition and combustion of EM and EM-composites (e.g. polymer-bonded EM, metal/EM propellants). Also of interest are simulations of surfaces, interfaces, defects, and grain boundaries in EM, and calculations of the elastic properties, stress-strain relations and phase transitions in EM under anisotropic deformations. The work is part of a larger effort to use atomistic simulations to provide the fundamental understanding of atomistic mechanisms of initiation and propagation of chemical reactions and hot spot formation in EM, as well as influence of their thermal, mechanical, and electronic properties on the sensitivity of EM to dynamic or thermal loading.

The candidate will work in the group of Prof. William A. Goddard III at Caltech and collaborate with academic, DoD and DoE researchers with an excellent opporunity to gain broad experience and exposure within the materials modeling community.

REQUIREMENTS: A Ph.D. in Chemistry, Physics, Materials Science, Mechanical Engineering, or a related area, and expertise in the development and application of atomistic simulation methods (MD, MC, or DFT) for the materials and/or molecular modeling.
DESIRED: Experience with large-scale MD simulations, high-performance computing, first-principles methods, calculations of reaction pathways, and/or mesoscale/continuum modeling would be a plus.

For technical questions, contact Dr. Sergey Zybin (zybin@wag.caltech.edu), phone: (626) 395-8134.
Interested candidates should send a cover letter and a resume (including a list of publications) with the names of three references to Prof. William A. Goddard III (wag@wag.caltech.edu) and Dr. Sergey Zybin.

In addition, Prof. William A. Goddard III (Ferkel Professor of Chemistry and Applied Physics at Caltech) is seeking outstanding applicants for several postdoctoral positions each of which could start immediately. This research is to be carried out at the Materials and Process Simulation Center  (MSC) at Caltech, directed by Prof. Goddard. The MSC focuses on developing new methods for Quantum Chemistry and Molecular Dynamics and on applying these methods to solve industrial problems in materials and processes.

Each position involves a collaboration with industry or government laboratories with a strong focus on the applications.

Specific current projects requiring new personnel include:

• Molecular Dyanmics. We need an expert in using advanced Molecular Dynamics (MD) techniques to evolve our in-house MD software (MPSim and MPiSim) which use Cell Multipole, NEIMO, Ewald methods for finite and periodic systems, using a variety of Force Fields, and uses NonEqulibrium, QM/MM, and mesoscale methods. This software, mostly c, is used on Intel,SGI Origin, IBM SPn, and HP computers using MPI and global memory strategies.
• Quantum Mechanics. We need an expert in using advanced Quantum Chemistry (QC) techniques to evolve in-house QC software, collaboratively developed software (SeQuest with Sandia Labs) and our versions of commercial software (Jaguar from Schrodinger). Special interests here are new Density Funcionals, combining Quantum Monte Carlo methods with DFT, new Effective Core Potentials for DFT wavefunctions. This software is a mixture of Fortran and c.
• Force Fields: Development of bond-order dependent many-body force fields for describing decomposition and reactive processes in organic molecules, metal oxides, metal alloys and other materials

• Selective ammoxiation of propane to acrylonitrile in the presence of O2 and NH3.  This project is a collaboration with an industrial partner and is stimulated by the recent breakthroughs at Mitsubishi, BP, and others on developing transition metal oxides that do this complex chemistry. The optimum catalysts involve complex oxide phases with elements such as V, Mo, Nb, Ta, Te, and several others. In this project we are using QC methods on 3D periodic systems to develop a Reactive Force Field (ReaxFF) for predicting the structures at the surfaces of these complex oxides. Then we will use QC techniques on clusters to examine the reaction mechanisms. We would hope to determine the nature of the optimum sites that could be deliberatively designed into the systems.

• Use QC methods on 3D periodic systems to develop robust many-body Force Fields (FF) to describe metal alloys and metal oxides for a variety of phases, surface processes under a variety of conditions (shocks, tribology, corrosion, etc). Use these FF to descibe the mechanical, plasiticity, and failure properites of such sytems. Most of these projects involve multiscale simulations in which our responsibitey is to cover the QC, MD, and mesosacle regime to deveop consitutinve laws and paramteras that can be used in contiuum modeling of composites and compents, eventialuuy at the level of manufacturing. There are several projects (both government and industrial ) ranging from
• Bulk Amorphous Glasses (BMG)  involving alloys such as Vitroloy (Ti, Zr, B, Ni)
• Structural Amorphous Glasses (SAM) involving composites with precipiated crytal phases (W, Ta) in a matrix amorphous alloys such as Vitroloy or Al,Mg based matrix with inorganic fibers
• wear resistance for surfaces of Al-Si alloys for auto engines
• Atomistic and quasi continuum modeling of impact/shock induced plastic deformations in solids, and yield, fracture, failure and spalling of materials
• Use of Molecular Dynamics (MD), Monte Carlo (MC), and QSPR methods to study kinetics of Scale Control chemicals (inhibitors, dissolvers, NORM) in salt brines
• Use Molecular Dynamics (MD) and Monte Carlo (MC) methods to stucure of triblock copolymer systems to predict Atomistic models that can be used to predict Structure, Fracture, and Deformation under stresses.  This is in collaboraion with Glenn Fredrickson (UCSB) who is using self-consistent mean field theory (SCMFT) to predicit the morphology as a function of compositon for block copolymer systems and with Ulie Suter (ETH) who will be using mesoscale methods for the same systems.   This project funded by an industrial sponsor.
• Use Molecular Dynamics (MD) and Monte Carlo (MC) methods to study kinetics of diffusion of gas molecules in polymer blends and copolymers.  This is in collaboration with an industrila sponser who will be using combinatorial techniques to synthesize many polymer membrances for testing.

• Use of MD, MC, and QSPR methods to study wax formation and inhibition in oil field applications.  This project is funded by an industrial partner and our activities will be partly in collaboraiton with Prof. Zhen-Gang Wang at Caltech.

 
• Use of Molecular Dynamics, Monte Carlo, and quantitative structure Property Relationships (QSPR) methods to study phase equilibria in oil/water systems

 
• Use of MD and non-equilibrium MD (NEMD) methods to study inhibitors for corrosion and scale formation in petroleum systems, design of inhibitors.

• developing and using QC Methods (ab initio and Density Functional Theory)
• developing and using MD (including NVT and NPT) and NEMD methods
• developing and using Monte Carlo methods
• using QSPR approaches to analyze and develop improved materials for

complex industrial processes

Qualified applicants should send:

1. CV with contact information and list of publications
2. List of personal references familiar with your background and accomplishments (include phone numbers, fax numbers, and e-mail addresses)
3. One paragraph description of how your background is appropriate for our projects
4. Two paragraph description of your career goals and how this position would be consistent with your goals.

Salary is commensurate with demonstrated capabilities and experience. Caltech offers an attractive benefits package and a comfortable living environment in the San Gabriel Valley near Los Angeles. Caltech is an equal opportunity employer.