[Computational-biology] Postdoc of Atomistic modeling at Caltech

TedJob.com - free postdoc job site via comp-bio%40net.bio.net (by tedjobmkt At gmail.com)
Mon Dec 25 10:33:27 EST 2006

California Institute of Technology
Pasadena, CA 91125

We have an immediate opening for postdoctoral scholars in the area of
modeling of condensed phase energetic materials (EM) and nanocomposites
at extreme conditions using large-scale parallel molecular dynamics
(MD) simulations with reactive potentials (ReaxFF reactive force field)
as well as first-principles (QM/DFT) calculations of such materials.
Energetic materials are molecular crystals composed of medium sized
polyatomic molecules (such as RDX, HMX, PETN, TATB, nitromethane),
usually mixed with polymer binders.

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
achieve the fundamental understanding of the 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 opportunity to gain broad experience and exposure within the
materials modeling community. The appointment is up to three years,
depending on the performance.

REQUIREMENTS: A Ph.D. in Chemistry, Physics, Materials Science,
Mechanical Engineering, or a related area, and strong expertise in the
development and application of atomistic simulation methods (molecular
dynamics, Monte Carlo, or DFT) for the materials and molecular

DESIRED: Previous experience with energetic materials and their
chemistry, as well as shock or detonation phenomena would be a big
plus. Familiarity with large-scale MD simulations and programming on
parallel computers, first-principles methods and calculations of
reaction pathways is very welcomed.

Application detail: http://www.tedjob.com/job_detail.php?id=8506

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