Abstract
AbstractA new analytical form for bond and angle potentials suitable for obtaining mesoscale effective force fields from target distributions is reported. Applications to realistic coarse‐grained models of atactic polystyrene and polyamide‐6,6 are described. The potential optimization procedure, despite its simplicity, allows the accurate reproduction of the target atomistic distributions. The procedure has been validated for both bond and angle potentials. Nonbonded numerical potentials have been optimized by pressure‐corrected iterative Boltzmann inversion. Thus, the proposed coarse‐graining strategy consists of hybrid analytical and numerical contributions to the mesoscale polymer force field. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 871–885, 2005
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Polymer Science Part B: Polymer Physics
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
