A molecular dynamics study of the thermal response of crystalline cellulose Iβ

Cellulose

Volumn 18, Issue 2, 2011, Pages 207-221

  Zhang, Qiong ^a,b   Bulone, Vincent ^c   Ågren, Hans ^a   Tu, Yaoquan ^d  

^a ALBANOVA UNIVERSITY CENTER   (Sweden)

^b EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^d ÖREBRO UNIVERSITY   (Sweden)

Author keywords

Cellulose I ; GLYCAM06; Molecular dynamics; Thermal response

Indexed keywords

CRYSTALLINE CELLULOSE; CRYSTALLINE POLYMERS; EXPERIMENTAL OBSERVATION; FORCE FIELDS; GLYCAM06; HELIX AXIS; HIGH TEMPERATURE; HIGH-TEMPERATURE STRUCTURE; HYDROGEN BONDING NETWORK; HYDROGEN-BONDING PATTERNS; HYDROXYMETHYL GROUPS; IR MEASUREMENTS; MOLECULAR DYNAMICS SIMULATIONS; NONBONDED INTERACTION; PHASE TRANSITION TEMPERATURES; SIMULATED DATA; TEMPERATURE DEPENDENT; THERMAL RESPONSE; TORSION ANGLE; UNIT CELL PARAMETERS;

CELLULOSE; CRYSTAL STRUCTURE; CRYSTALLINE MATERIALS; CRYSTALS; DYNAMICS; HYDROGEN; HYDROGEN BONDS; INFRARED IMAGING; IODINE; METHANOL; PHASE TRANSITIONS; REACTION KINETICS; X RAY DIFFRACTION;

MOLECULAR DYNAMICS;

EID: 79952533565     PISSN: 09690239     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10570-010-9491-x     Document Type: Article

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