Tailoring acidic deep eutectic solvents for selenylation of locust bean gum：elucidating acidity and polarity effects on selenium incorporation and molecular weight
Year: 2026
Type: dataset
Abstract: This dataset contains the computational results obtained from density functional theory (DFT) calculations and molecular dynamics (MD) simulations to clarify the role of acidic deep eutectic solvents in regulating locust bean gum selenylation. DFT calculations provide insights into hydrogen bonding and intermolecular interactions between ADES components, while MD simulations reveal the effects of ADES environments on LBG chain conformation, solvation behavior, and structural changes. These computational findings support the experimental observations regarding selenium incorporation and molecular weight degradation.
Source: Mendeley Data
DOI: 10.17632/hcdfgdvxwm
Author: xue, shunjin
Subfield: Catalysis
Field: Chemical Engineering
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7172249647
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