Thermodynamic Properties of Crystalline Cellulose Allomorphs Studied with Dispersion-Corrected Density Functional Methods

Thermodynamic Properties of Crystalline Cellulose Allomorphs Studied with Dispersion-Corrected Density Functional Methods

The phonon properties and thermodynamics of four crystalline cellulose allomorphs, I<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>α</mi></semantics></math></inline-formula>, I<in...

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Bibliographic Details
Main Authors: Divya Srivastava, Jouni Ahopelto, Antti J. Karttunen
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Molecules
Subjects:
cellulose
thermodynamics
phonon properties
quasiharmonic approximation
density functional theory
quantum chemical calculations
Online Access:https://www.mdpi.com/1420-3049/27/19/6240

Internet

https://www.mdpi.com/1420-3049/27/19/6240

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