Simulation dataset for 'Chemical and Morphological Structure of Transgenic Switchgrass Organosolv Lignin Extracted by Ethanol, Tetrahydrofuran, and γ-Valerolactone Pretreatments'
- Sethuraman, Vaidyanathan Mathamangalath | Oak Ridge National Laboratory
- Petridis, Loukas | Oak Ridge National Laboratory
Overview
Description
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
Funding resources
DOE contract number
DE-AC05-00OR22725Originating research organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring organization
Office of Science (SC)Details
DOI
10.13139/ORNLNCCS/1778905Release date
April 23, 2021Dataset
Dataset type
ND Numeric DataSoftware
GROMACSAcknowledgements
Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:
This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.
Category
- 09 BIOMASS FUELS,
- 74 ATOMIC AND MOLECULAR PHYSICS,
- 97 MATHEMATICS AND COMPUTING
Keywords
- Biofuels,
- GROMACS configurations,
- Lignin-cosolvent mixtures