Abstract
In this study, we present a novel orientation discretization approach based on the rhombic triacontahedron for Monte Carlo simulations of semiflexible polymer chains, aiming at enhancing structural analysis through rheo-small-angle scattering (rheo-SAS). Our approach provides a more accurate representation of the geometric features of semiflexible chains under deformation, surpassing the capabilities of traditional lattice structures. Validation against the Kratky-Porod chain system demonstrated superior consistency, underscoring its potential to significantly improve the precision of uncovering geometric details from rheo-SAS data. This approach opens new avenues for investigating the conformations of semiflexible polymers and mechanically induced phase transitions in more complex polymer structures, offering deeper insights into their behavior under various conditions.
Original language | English |
---|---|
Article number | 224107 |
Journal | Journal of Chemical Physics |
Volume | 161 |
Issue number | 22 |
DOIs | |
State | Published - Dec 14 2024 |
Funding
This research was performed at the Spallation Neutron Source and the Center for Nanophase Materials Sciences, which are DOE Office of Science User Facilities operated by Oak Ridge National Laboratory. This research was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. Monte Carlo simulations and computations used resources of the Oak Ridge Leadership Computing Facility, which is supported by the DOE Office of Science under Contract No. DE-AC05-00OR22725. Y.S. was supported by the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division.