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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cellulose microfibril twist, mechanics, and implication for cellulose biosynthesis
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Cellulose microfibril twist, mechanics, and implication for cellulose biosynthesis

机译：纤维素微原纤维的扭曲，力学及其对纤维素生物合成的意义

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摘要

All-atom molecular dynamics simulations with explicit water solvent were used to investigate the microstructure and conformational dynamics of cellulose Iβ microfibrils as a function of microfibril length and cross-sectional size and shape. Cellulose microfibrils quickly develop a right-handed twist, which then remains stable over the entire 10 ns simulation time. The helical angle is independent of microfibril length and inversely proportional to its cross-sectional area, in accord with the expectations of continuum theory for an intrinsic chiral twist that is opposed by torsional shear. These calculations provide-to our knowledge-the first estimates of the shear modulus of a cellulose microfibril from MD simulations. The internal strains caused by this helical twist, propagated indefinitely along the microfibril axis, could be relaxed by periodic regions of amorphous structure along the axis of the cellulose microfibrils.
机译：用明确的水溶剂进行全原子分子动力学模拟，以研究纤维素Iβ微纤丝的微结构和构象动力学与微纤丝长度，横截面尺寸和形状的关系。纤维素微纤维会迅速产生右旋扭曲，然后在整个10 ns仿真时间内保持稳定。螺旋角与微纤丝长度无关，并且与微纤维的横截面积成反比，这与连续理论对固有手征扭转所期望的扭转扭转的期望相一致。据我们所知，这些计算是根据MD模拟对纤维素微原纤维的剪切模量的首次估计。沿着微纤丝轴无限传播的由这种螺旋扭曲引起的内部应变可以通过沿着纤维素微纤丝轴的非晶结构的周期性区域而松弛。

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