REACH coarse-grained simulation of a cellulose fiber
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
- RIKEN, Saitama (Japan)
A molecular level understanding of the structure, dynamics and mechanics of cellulose fibers can aid in understanding the recalcitrance of biomass to hydrolysis in cellulosic biofuel production. Here, a residue-scale REACH (Realistic Extension Algorithm via Covariance Hessian) coarse-grained force field was derived from all-atom molecular dynamics (MD) simulations of the crystalline Iβ cellulose fibril. REACH maps the atomistic covariance matrix onto coarse-grained elastic force constants. The REACH force field was found to reproduce the positional fluctuations and low-frequency vibrational spectra from the all-atom model, allowing elastic properties of the cellulose fibril to be characterized using the coarse-grained force field with a speedup of >20 relative to atomistic MD on systems of the same size. The calculated longitudinal/transversal Young s modulus and the velocity of sound are in agreement with experiment. The persistence length of a 36-chain cellulose microcrystal was estimated to be ~380 μm. In conclusion, the normal-mode analysis with the REACH force field suggests that intrinsic dynamics might facilitate the deconstruction of the cellulose fibril from the hydrophobic surface.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- ORNL Program Development; USDOE
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1265965
- Journal Information:
- Biomacromolecules, Journal Name: Biomacromolecules Journal Issue: 9 Vol. 13; ISSN 1525-7797
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
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