The physical properties of macroscopic materials are governed by the structure at different length scale and the intrinsic properties of elementary components. However, our knowledge on the intrinsic properties of cellulose or chitin microfibrils is still limited, mainly to the axial Young's modulus along the chain direction in the elastic regime and the thermal expansion tensor. Molecular modeling allows us to estimate all basic physical properties beyond experimentally available range, although its validity has to be carefully evaluated by comparing with experimental data. We are trying to analyze the external stimuli that a microfibril would receive during processing of materials or in a material under work, and conceive simulation strategies to evaluate its response at molecular level.

Molecular approach to the physical properties of the cellulose and chitin microfibrils

247th National Meeting (2014)

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