Abstract
We develop off-lattice simulations of semiflexible polymer chains subjected to applied mechanical forces by using Markov Chain Monte Carlo. Our approach models the polymer as a chain of fixed length bonds, with configurations updated through adaptive nonlocal Monte Carlo moves. This proposed method enables precise calculation of a polymer’s response to a wide range of mechanical forces, which traditional on-lattice models cannot achieve. Our approach has shown excellent agreement with theoretical predictions of persistence length and end-to-end distance in quiescent states as well as stretching distances under tension. Moreover, our model eliminates the orientational bias present in on-lattice models, which significantly impacts calculations such as the scattering function, a crucial technique for revealing the polymer conformation.
| Original language | English |
|---|---|
| Pages (from-to) | 10697-10702 |
| Number of pages | 6 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 20 |
| Issue number | 23 |
| DOIs | |
| State | Published - Dec 10 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 DE-AC05-00OR22725.