Intrinsic twist in Iβ cellulose microfibrils by tight-binding objective boundary calculations.
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DOI: 10.1016/j.carbpol.2019.115624
Abstract: Objective boundary conditions are used to simulate at the atomistic scale cellulose Iβ microfibrils. The method enables for the first time a direct calculation of the structural twist from a self-consistent charge density-functional-based tight-binding description… read more here.
Keywords: tight binding; hydrogen; objective boundary; cellulose microfibrils ... See more keywords