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Structure and properties of composites based chitosan and carbon nanostructures: atomistic and coarse-grained simulation

机译：基于壳聚糖和碳纳米结构的复合材料的结构和性能：原子和粗粒模拟

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摘要

At the present time actual task of the modern materials is the creation of biodegradable biocompatible composite materials possessing high strength properties for medical purposes. One of the most promising biomaterials from a position of creation on their basis super strong nanofibres is chitosan. The aim of this work is a theoretical study of the structural features and physico-mechanical properties of biocomposite materials based on chitosan and carbon nanostructures. As matrix nanocomposite we considered various carbon nano-objects, namely carbon nanotubes and graphene. Using the developed original software complex «KVAZAR» we built atomistic and coarse-grained models of the biocomposite material. To identify regularities of influence of the configuration of the carbon matrix on the mechanical and electronic properties of biocomposite we carried out a series of numerical experiments using a classical algorithm of molecular dynamics and semi-empirical methods. The obtained results allow us to suggest that the generated biocomposite based on chitosan and carbon nanostructures has high stability and strength characteristics. Such materials can be used in biomedicine as a base material for creating of artificial limbs.
机译：当前，现代材料的实际任务是创建具有高强度特性以用于医学目的的可生物降解的生物相容性复合材料。从超强纳米纤维的制造角度来看，壳聚糖是最有前途的生物材料之一。这项工作的目的是对基于壳聚糖和碳纳米结构的生物复合材料的结构特征和物理机械性能进行理论研究。作为基质纳米复合材料，我们考虑了各种碳纳米物体，即碳纳米管和石墨烯。使用开发的原始软件组合《 KVAZAR》，我们建立了生物复合材料的原子和粗粒度模型。为了确定碳基质构型对生物复合材料的机械和电子性能的影响规律，我们使用分子动力学的经典算法和半经验方法进行了一系列数值实验。获得的结果使我们建议，基于壳聚糖和碳纳米结构的生物复合材料具有较高的稳定性和强度特性。这样的材料可以在生物医学中用作制造假肢的基础材料。

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