Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input Generator Article Swipe
V. Sethuraman
,
Josh V. Vermaas
,
Luna Liang
,
Arthur J. Ragauskas
,
Jeremy C. Smith
,
Loukas Petridis
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.biomac.3c00951
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1021/acs.biomac.3c00951
Understanding the physics of lignin will help rationalize its function in plant cell walls as well as aiding practical applications such as deriving biofuels and bioproducts. Here, we present SPRIG (Simple Polydisperse Residue Input Generator), a program for generating atomic-detail models of random polydisperse lignin copolymer melts i.e., the state most commonly found in nature. Using these models, we use all-atom molecular dynamics (MD) simulations to investigate the conformational and dynamic properties of polydisperse melts representative of switchgrass (Panicum virgatum L.) lignin. Polydispersity, branching and monolignol sequence are found to not affect the calculated glass transition temperature, Tg. The Flory-Huggins scaling parameter for the segmental radius of gyration is 0.42 ± 0.02, indicating that the chains exhibit statistics that lie between a globular chain and an ideal Gaussian chain. Below Tg the atomic mean squared displacements are independent of molecular weight. In contrast, above Tg, they decrease with increasing molecular weight. Therefore, a monodisperse lignin melt is a good approximation to this polydisperse lignin when only static properties are probed, whereas the molecular weight distribution needs to be considered while analyzing lignin dynamics.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.biomac.3c00951
- OA Status
- green
- Cited By
- 2
- References
- 72
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4390399424
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4390399424Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.biomac.3c00951Digital Object Identifier
- Title
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Atomistic Simulations of Polydisperse Lignin Melts Using Simple Polydisperse Residue Input GeneratorWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-12-29Full publication date if available
- Authors
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V. Sethuraman, Josh V. Vermaas, Luna Liang, Arthur J. Ragauskas, Jeremy C. Smith, Loukas PetridisList of authors in order
- Landing page
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https://doi.org/10.1021/acs.biomac.3c00951Publisher landing page
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
- OA URL
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https://www.osti.gov/biblio/2448152Direct OA link when available
- Concepts
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Radius of gyration, Lignin, Molecular dynamics, Dispersity, Molar mass distribution, Branching (polymer chemistry), Thermodynamics, Materials science, Chemistry, Computational chemistry, Chemical physics, Polymer, Polymer chemistry, Physics, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
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2Total citation count in OpenAlex
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2025: 1, 2024: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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