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Thermodynamic Properties of Crystalline Cellulose Allomorphs Studied with Dispersion-Corrected Density Functional Methods
Divya Srivastava
,
Jouni Ahopelto
, Antti J. Karttunen
*
*
Corresponding author for this work
FinnCERES - Competence Centre for the Materials Bioeconomy
Aalto University
Research output
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Article
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Scientific
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peer-review
13
Citations (Scopus)
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Keyphrases
All-cellulose
25%
Cellulose Allomorphs
100%
Density Functional Method
100%
Dispersion-corrected Density Functional Theory (DFT-D)
100%
Free Energy Difference
25%
Low Temperature
25%
Microcrystalline Cellulose
100%
Phonon Anharmonicity
25%
Phonon Properties
25%
Quasi-harmonic Approximation
25%
Specific Heat
50%
Specific Heat at Constant Pressure
25%
Specific Heat at Constant Volume
25%
Temperature Range
50%
Temperature Rise
25%
Thermodynamic Properties
100%
Thermodynamics
50%
INIS
approximations
25%
atoms
25%
cellulose
100%
comparative evaluations
25%
density functional method
100%
dispersions
100%
experimental data
25%
free energy
25%
increasing
25%
phonons
50%
specific heat
100%
temperature range
50%
thermodynamic properties
100%
thermodynamics
50%
volume
25%
Material Science
Density
100%