ATOMISTIC MODELING OF MATERIALS/CHEMISTRY AT EXTREME CONDITIONS
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
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 (email@example.com), 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 (firstname.lastname@example.org) 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.
Materials and Nanotechnology
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
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.
Petroleum Energy and Envrionmental Research
Qualified candidates are expected to have demonstrated capabilities in
several of the following areas:
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.
Expertise and familiarity using standard codes for QC and MD level simulations
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:
These materials should be sent via e-mail to email@example.com.
Microsoft Word attachments are acceptable.
CV with contact information and list of publications
List of personal references familiar with your background and accomplishments
(include phone numbers, fax numbers, and e-mail addresses)
One paragraph description of how your background is appropriate for
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