Molecular Dynamics Simulations of Theoretical Cellulose Nanotube Models
Molecular Dynamics Simulations of Theoretical Cellulose Nanotube Models
复制标题
理论纤维素纳米管模型的分子动力学模拟
DOI：
10.1016/j.carbpol.2018.03.004
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发表时间：
2018
影响因子：
11.2
通讯作者：
Toshifumi Yui
中科院分区：
文献类型：
--
作者：
Takuya Uto;Yuta Kodama;Tatsuhiko Miyata;Toshifumi Yui
纳米管是一种具有广泛应用前景的纳米结构。在本文中，我们报告了一个分子动力学（MD）研究的理论纤维素纳米管（CelNT）模型，以评估其在溶液中的动力学行为（无论是氯仿或苯）。基于四分之一链交错关系，我们通过结合两种链极性（平行（P）和反平行（AP））和三种对称操作（螺旋右（HR），螺旋左（HL）和旋转（R））来构建六个CelNT模型，以生成分子链的圆形排列。在四种保持管状结构的模型（P-HR、P-HL、P-R和AP-R）中，P-R和AP-R模型在苯和氯仿中的空间位能分别最低。的CelNT模型的结构特征，其特征在于在羟甲基构象和分子间氢键。溶剂结构更清楚地发生与苯比氯仿，这表明CelNT模型可以分散在苯中。
Nanotubes are remarkable nanoscale architectures for a wide range of potential applications. In the present paper, we report a molecular dynamics (MD) study of the theoretical cellulose nanotube (CelNT) models to evaluate their dynamic behavior in solution (either chloroform or benzene). Based on the one-quarter chain staggering relationship, we constructed six CelNT models by combining the two chain polarities (parallel (P) and antiparallel (AP)) and three symmetry operations (helical right (HR), helical left (HL), and rotation (R)) to generate a circular arrangement of molecular chains. Among the four models that retained the tubular form (P-HR,P-HL,P-R, andAP-R), theP-R andAP-R models have the lowest steric energies in benzene and chloroform, respectively. The structural features of the CelNT models were characterized in terms of the hydroxymethyl group conformation and intermolecular hydrogen bonds. Solvent structuring more clearly occurred with benzene than chloroform, suggesting that the CelNT models may disperse in benzene.