Cellulose crystal structure and force fields

Bergenstråhle, MalinKTH,Wallenberg Wood Science Center,Cornell University, Ithaca, NY, United States (författare)

QC 20140903
Classical molecular mechanics force fields for carbohydrates are widely used for molecular dynamics simulations of crystalline cellulose, in particular, cellulose Iβ. To investigate the impact of choice of force field on crystalline cellulose structure and properties we have performed a comparative study of four different carbohydrate force fields. Molecular dynamics simulations applying the different force fields were performed on a solvated cellulose Iβ crystal. The crystal consisted of 36 cellulose chains, each of them 40 glucose units long, arranged in a crystal manner with a square cross section. These simulations show that the differences in force fields are of great importance for the resulting relaxed cellulose structure. The orientation of the hydroxymethyl groups is a key parameter and an indicator of different hydrogen bonding patterns that may be found in crystalline cellulose.

TEKNIK OCH TEKNOLOGIER Nanoteknik hsv//swe
ENGINEERING AND TECHNOLOGY Nano-technology hsv//eng
TEKNIK OCH TEKNOLOGIER Materialteknik Pappers-, massa- och fiberteknik hsv//swe
ENGINEERING AND TECHNOLOGY Materials Engineering Paper, Pulp and Fiber Technology hsv//eng
Cellulose chain
Comparative studies
Crystalline cellulose
Force fields
Hydrogen-bonding patterns
Hydroxymethyl groups
Key parameters
Molecular dynamics simulations
Square cross section
Structure and properties

Ingår i:International Conference on Nanotechnology for the Forest Products Industry 2010, s. 674-6899781618390011

Av författaren/redakt...: Bergenstråhle, M ...; Matthews, J.; Crowley, M.; Brady, J.

Om ämnet

TEKNIK OCH TEKNOLOGIER: TEKNIK OCH TEKNO ...; och Materialteknik; och Pappers massa oc ...

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