Cellulose crystal structure and force fields

• 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.

Ämnesord

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)

Nyckelord

Cellulose chain

Comparative studies

Crystalline cellulose

Force fields

Hydrogen-bonding patterns

Hydroxymethyl groups

Key parameters

Molecular dynamics simulations

Square cross section

Structure and properties

Publikations- och innehållstyp

ref (ämneskategori)

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