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

    Vaidyanathan Mathamangalath Sethuraman | Oak Ridge National Laboratory
    Loukas Petridis | Oak Ridge National Laboratory
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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 Information

DOE Contract Number

DE-AC05-00OR22725

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization

Office of Science (SC)

Details

DOI

https://doi.org/10.13139/ORNLNCCS/1778905

Release Date

April 23, 2021

Subject

09 BIOMASS FUELS, 74 ATOMIC AND MOLECULAR PHYSICS, 97 MATHEMATICS AND COMPUTING

Keywords

Biofuels, GROMACS configurations, Lignin-cosolvent mixtures

Dataset

Dataset Type

ND Numeric Data

Software

GROMACS

Cite This Dataset:

Sethuraman, V., Petridis, L. (2021). Simulation dataset for 'Chemical and Morphological Structure of Transgenic Switchgrass Organosolv Lignin Extracted by Ethanol, Tetrahydrofuran, and γ-Valerolactone Pretreatments'. Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/1778905.

Acknowledgements

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.