Weapons and Materials Research Directorate Research Areas

Multidisciplinary Multiscale Materials Modeling

Advisor: S. Izvekov (410-306-0720, sergiy.izvyekov@us.army.mil)

Key Word: Molecular modeling, Computational material science, coarse-graining, Multiscale modeling,
Ceramics and composites, Atomistic simulation, Molecular dynamics, Mesoscale modeling,  Energetic materials 

Opportunities exist for development  of methods and models for atomistic and particle-based coarse-graining simulations, and their application in atomistic-to-mesoscale simulations of materials of interest to the DOD. Atomistic and coarse-grain simulations by molecular dynamics, Monte Carlo, or Dissipative Particle Dynamics (DPD) methods are invaluable in providing detailed molecular level information on system dynamics at the mesoscale which might be difficult to observe experimentally. We utilize molecular simulation and DPD methods to calculate properties and behavior of condensed-phase materials at different temperatures and pressures, and apply these methods to model dynamic response of DOD materials under a variety of conditions. For development of particle-based coarse-grain models, we are interested in the application of structure inversion and force-matching based approaches.  We are also interested in the development and application of reactive coarse-grain models.  Materials of interest include energetic materials, nanoparticles, reactive materials, metals, polymers, ceramics and composites.

1] S. Izvekov, J.M.J. Swanson, Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations, The Journal of Chemical Physics, 134(19) (2011) 194109.

2] S. Izvekov, P.W. Chung, B.M. Rice, The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials, Journal of Chemical Physics, 133(6) (2010) 064109.