Dr. Sergey Izvekov
If you would like to claim this profile and manage your information contact us at support@openkim.org Weapons and Materials Research DirectorateU. S. Army Research Laboratory
Aberdeen Proving Ground, MD, USA
| sergiy.izvyekov.civ@mail.mil | |
| https://arl.devcom.army.mil |
OpenKIM Username: sergiy-izvyekov
OpenKIM User ID: bbe1fcca-d6cb-4538-9e2e-5e7aa7e20f4a
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OpenKIM User ID: bbe1fcca-d6cb-4538-9e2e-5e7aa7e20f4a
Description of Work —
Bottom-up atomistic and CG force fields using force-matching and
multiscale coarse-graining (MS-CG) methods.
Materials
Atomistic: Water, Silica, HF.
Coarse-grained: RDX, Polymers, Nitromethane, Alcohols, Ionic Liquids.
Bibliography
Izvekov, S. and B. M. Rice (2015). "A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies."
Journal of Chemical Physics 143(24): 244506-244518.
Izvekov, S. and J. M. J. Swanson (2011). "Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations."
Journal of Chemical Physics 134(19): 194109-194114.
Rosch, T. W., J. K. Brennan, S. Izvekov and J. W. Andzelm (2013). "Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene."
Physical Review E 87(4): 042606-042614.
Izvekov, S., P. W. Chung and B. M. Rice (2011). "Particle-based multiscale coarse graining with density-dependent potentials: Application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine)."
Journal of Chemical Physics 135(4): 044112-044117.
Izvekov, S. and G. A. Voth (2005). "Multiscale coarse graining of liquid-state systems."
Journal of Chemical Physics 123(13): 134105-134113.
Izvekov, S. and G. A. Voth (2005). "A multiscale coarse-graining method for biomolecular systems."
Journal of Physical Chemistry B 109(7): 2469-2473.
Izvekov, S., M. Parrinello, C. J. Burnham and G. A. Voth (2004). "Effective force fields for condensed phase systems from abinitio molecular dynamics simulation: A new method for force-matching."
Journal of Chemical Physics 120(23): 10896-10913.
multiscale coarse-graining (MS-CG) methods.
Materials
Atomistic: Water, Silica, HF.
Coarse-grained: RDX, Polymers, Nitromethane, Alcohols, Ionic Liquids.
Bibliography
Izvekov, S. and B. M. Rice (2015). "A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies."
Journal of Chemical Physics 143(24): 244506-244518.
Izvekov, S. and J. M. J. Swanson (2011). "Using force-matching to reveal essential differences between density functionals in ab initio molecular dynamics simulations."
Journal of Chemical Physics 134(19): 194109-194114.
Rosch, T. W., J. K. Brennan, S. Izvekov and J. W. Andzelm (2013). "Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene."
Physical Review E 87(4): 042606-042614.
Izvekov, S., P. W. Chung and B. M. Rice (2011). "Particle-based multiscale coarse graining with density-dependent potentials: Application to molecular crystals (hexahydro-1,3,5-trinitro-s-triazine)."
Journal of Chemical Physics 135(4): 044112-044117.
Izvekov, S. and G. A. Voth (2005). "Multiscale coarse graining of liquid-state systems."
Journal of Chemical Physics 123(13): 134105-134113.
Izvekov, S. and G. A. Voth (2005). "A multiscale coarse-graining method for biomolecular systems."
Journal of Physical Chemistry B 109(7): 2469-2473.
Izvekov, S., M. Parrinello, C. J. Burnham and G. A. Voth (2004). "Effective force fields for condensed phase systems from abinitio molecular dynamics simulation: A new method for force-matching."
Journal of Chemical Physics 120(23): 10896-10913.
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