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首页> 外文期刊>Journal of molecular modeling >Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites
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Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites

机译：“壳聚糖+碳纳米结构”复合材料的混合粗粒/原子模型

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We present a new hybrid molecular dynamics model of chitosan oligomers which is constructed specifically for studying chitosan + carbon nanostructures composites, their structure and mechanical properties. The model is derived for application within the modified molecular mechanics force field AMBER. Method of virtual sites mapping allowed to retain hexagonal rings of chitosan backbone. Mass and structural disposition of virtual atoms has been found as function of joined groups’ atoms masses and coordinates. Geometrical parameters (e.g., bond length, valence angles, torsional angles and van der Waals distances) were found using semi-empirical methods. Parameters of interaction within the AMBER force field were estimated according to structural and energy characteristics of chitosan dimers and oligomers. Model has successfully passed multilevel verification based on comparison of its behaviour with atomistic chitosan within the same force field. It appeared that the model reproduces structural and energy characteristics of chitosan and its composites with carbon nanostructures. Moreover, it allows estimation of their mechanical properties. Dynamical characteristics of composite components are also well reproduced.
机译：我们提出了一种壳聚糖低聚物的新型混合分子动力学模型，该模型专门用于研究壳聚糖+碳纳米结构复合材料，其结构和力学性能。导出该模型以在修改后的分子力学力场AMBER中应用。虚拟位点映射方法允许保留壳聚糖骨架的六角环。已经发现虚拟原子的质量和结构布置是连接组原子质量和坐标的函数。使用半经验方法发现了几何参数（例如，键长，化合价，扭转角和范德华距离）。根据壳聚糖二聚体和低聚物的结构和能量特征，估算了AMBER力场内的相互作用参数。该模型已通过与相同力场中原子壳聚糖的行为比较，成功通过了多级验证。看来该模型再现了壳聚糖及其具有碳纳米结构的复合材料的结构和能量特征。此外，它允许估计其机械性能。复合部件的动力学特性也得到很好的再现。

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