Simulation dataset for 'Chemical and Morphological Structure of Transgenic Switchgrass Organosolv Lignin Extracted by Ethanol, Tetrahydrofuran, and γ-Valerolactone Pretreatments'

10.13139/ORNLNCCS/1778905

Contains the initial configurations and output results for the simulations reported in the paper Chemical and Morphological Structure of Transgenic Switchgrass Organosolv Lignin Extracted by Ethanol, Tetrahydrofuran, and γ-Valerolactone Pretreatments

Published: 2021-04-23 16:00:19 Download Dataset

Dataset Properties

Field Value
Authors
  • Sethuraman, Vaidyanathan Mathamangalath Oak Ridge National Laboratory
  • Petridis, Loukas Oak Ridge National Laboratory
Project Identifier BIP189
Dataset Type ND Numeric Data
Subjects
  • 09 BIOMASS FUELS
  • 74 ATOMIC AND MOLECULAR PHYSICS
  • 97 MATHEMATICS AND COMPUTING
Keywords
  • Biofuels
  • GROMACS configurations
  • Lignin-cosolvent mixtures
Software Needed GROMACS
Originating Organizations Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organizations Office of Science (SC)
DOE Contract DE-AC05-00OR22725

Acknowledgements

Papers using this dataset are requested to include the following text in their acknowledgements:

*Support for 10.13139/ORNLNCCS/1778905 is provided by the U.S. Department of Energy, project BIP189 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.