Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: A first-principles investigation

Modelling and Simulation in Materials Science and Engineering

Volumn 22, Issue 8, 2014, Pages

  Dri, Fernando L ^a   Shang, ShunLi ^b   Hector, Louis G ^c   Saxe, Paul ^d   Liu, Zi Kui ^b   Moon, Robert J ^e,f   Zavattieri, Pablo D ^a  

^a PURDUE UNIVERSITY   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c GENERAL MOTORS CORPORATION   (United States)

^d Materials Design Inc   (United States)

^e PURDUE UNIVERSITY   (United States)

^f FOREST PRODUCTS LABORATORY   (United States)

Author keywords

Crystalline cellulose; First principles density functional theory; Mechanical properties; Thermodynamic properties

Indexed keywords

ANISOTROPY; CALCULATIONS; CELLULOSE; CHEMICAL BONDS; CRYSTALLINE MATERIALS; CRYSTALLOGRAPHY; DENSITY (SPECIFIC GRAVITY); DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ELASTICITY; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; PHONONS; SINGLE CRYSTALS; STIFFNESS MATRIX; TEMPERATURE DISTRIBUTION; THERMAL CONDUCTIVITY; THERMAL EXPANSION; THERMODYNAMIC PROPERTIES; THERMODYNAMICS; VAN DER WAALS FORCES;

CHARGE DENSITY DIFFERENCE; CRYSTALLINE CELLULOSE; CRYSTALLOGRAPHIC DIRECTIONS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES INVESTIGATIONS; LINEAR THERMAL EXPANSIONS; NON EQUILIBRIUM MOLECULAR DYNAMIC (NEMD); VAN DER WAALS INTERACTIONS;

TEMPERATURE;

EID: 84911360615     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/22/8/085012     Document Type: Article

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