Bottom-up coarse-graining of polymers is commonly performed by matching structural order parameters such as distribution of bond lengths, bending and dihedral angles, and pair distribution functions. In this study, we introduce the distribution of nearest-neighbors as an additional order parameter in the concept of local density potentials. We describe how the inverse-Monte Carlo method provides a framework for forcefield development that is capable of overcoming challenges associated with the parameterization of interaction terms in polymer systems. The technique is applied on polyisoprene melts as a prototype system. We demonstrate that while different forcefields can be developed that perform equally in terms of matching target distributions, the inclusion of nearest-neighbors provides a straightforward route to match both thermodynamic and conformational properties. We find that several temperature state points can also be addressed, provided that the forcefield is refined accordingly. Finally, we examine both the single-particle and the collective dynamics of the coarse-grain models, demonstrating that all forcefields present a similar acceleration relative to the atomistic systems.
Skip Nav Destination
Article navigation
31 March 2020
Research Article|
March 24 2020
Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials
Nobahar Shahidi;
Nobahar Shahidi
1
Department of Chemical and Biomolecular Engineering, University of Tennessee
, Knoxville, Tennessee 37996, USA
Search for other works by this author on:
Antonis Chazirakis;
Antonis Chazirakis
2
Department of Mathematics and Applied Mathematics, University of Crete
, Heraklion GR-71110, Greece
Search for other works by this author on:
Vagelis Harmandaris
;
Vagelis Harmandaris
2
Department of Mathematics and Applied Mathematics, University of Crete
, Heraklion GR-71110, Greece
3
Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas
, GR-71110 Heraklion, Crete, Greece
Search for other works by this author on:
Manolis Doxastakis
Manolis Doxastakis
a)
1
Department of Chemical and Biomolecular Engineering, University of Tennessee
, Knoxville, Tennessee 37996, USA
a)Author to whom correspondence should be addressed: edoxasta@utk.edu
Search for other works by this author on:
a)Author to whom correspondence should be addressed: edoxasta@utk.edu
J. Chem. Phys. 152, 124902 (2020)
Article history
Received:
December 20 2019
Accepted:
March 03 2020
Citation
Nobahar Shahidi, Antonis Chazirakis, Vagelis Harmandaris, Manolis Doxastakis; Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials. J. Chem. Phys. 31 March 2020; 152 (12): 124902. https://doi.org/10.1063/1.5143245
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00
Citing articles via
Related Content
The effect of chemical constitution on polyisoprene dynamics
J. Chem. Phys. (July 2023)
Multiscale modeling of polyisoprene on graphite
J. Chem. Phys. (February 2014)
Can pure polymer liquids be represented at two different resolutions simultaneously?
J. Chem. Phys. (August 2019)
Insitu polymerised polyaniline-polyisoprene composite for micro electronic application
AIP Conference Proceedings (June 2013)
Rotational dynamics of anthracene and 9,10‐dimethylanthracene in polyisoprene
J. Chem. Phys. (January 1990)