Multi-scale modelling of carbon nanotube reinforced crosslinked interfaces

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• 作者：Elif Ozden-Yenigun^a ; ^{ozdenyenigun@itu.edu.tr} ; Canan Atilgan^b ; ^{canan@sabanciuniv.edu} ; James A. Elliott^c ; ^{jae1001@cam.ac.uk}
• 关键词：Epoxy ; Carbon nanotubes ; Molecular dynamics ; Reverse mapping ; Dissipative particle dynamics
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：129
• 期：Complete
• 页码：279-289
• 全文大小：2594 K
• 卷排序：129

文摘

A multi-scale numerical simulation protocol for nanocomposites is proposed. Coarse-grained nanotubes are reverse-mapped as rigid rods to obtain atomistic detail. Computational strategy predicting the physical and mechanical properties is developed. Quantitative agreement with measured moduli is obtained in CNT-reinforced networks. Linkages at nanocomposite interface play a role in enhancing mechanical properties.