Publication Type |
abstract |
School or College |
College of Science |
Department |
Chemistry |
Program |
C-SAFE, Center for the Simulation of Accidental Fires and Explosions |
Creator |
Voth, Gregory Alan |
Other Author |
Izvekov, Sergei; Violi, Angela |
Title |
Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation |
Date |
2005 |
Description |
A recently developed multiscale coarse-graining procedure [Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469] is extended to derive coarse-grained models for nanoparticles. The methodology is applied to C60 and to carbonaceous nanoparticles produced in combustion environments. The coarse-graining of the interparticle force field is accomplished applying a force-matching procedure to data obtained from trajectories and forces from all-atom MD simulations. The CG models are shown to reproduce accurately the structural properties of the nanoparticle systems studied, while allowing for MD simulations of much larger self-assembled nanoparticle systems. |
Type |
Text |
Publisher |
American Chemical Society |
Subject |
Systematic coarse-graining; Multiscale coarse-graining |
Subject LCSH |
Molecular dynamics; Nanoparticles; Combustion |
Language |
eng |
Bibliographic Citation |
Izvekov, S., Violi, A., & Voth, G. A. (2005). Systematic coarse-graining of nanoparticle interactions in molecular dynamics simulation. Journal of Physical Chemistry B, 109(36), 17019-24. |
Rights Management |
(c)American Chemical Society http://dx.doi.org/10.1021/jp0530496 |
Format Medium |
application/pdf |
Identifier |
ir-main,6904 |
ARK |
ark:/87278/s6dr3d6m |
Setname |
ir_uspace |
ID |
707704 |
Reference URL |
https://collections.lib.utah.edu/ark:/87278/s6dr3d6m |