{"title":"Improved energy method and agglomeration influence of carbon nanotubes on polymer composites","authors":"L. Bian , J. Pan , M. Gao , Y. Cheng","doi":"10.1016/j.jmgm.2024.108838","DOIUrl":null,"url":null,"abstract":"<div><p>In this paper, the geometric analysis of carbon nanotubes (CNTs) without external loading is carried out by energy method. Based on the theory of molecular mechanics, an improved mechanical model is proposed to predict the energy of armchair carbon nanotubes under stress-free conditions, and the diameter of CNTs is estimated according to the principle of minimum energy. The results show that the diameter obtained by the improved model is larger, but basically consistent with that obtained by conformal mapping. The inversion energy term is added to the modified model, and the inversion energy term related to atomic curvature is characterized by the conization angle. It can be seen from the error that the inversion energy of carbon nanotubes can not be neglected in the stress-free state, especially in the case of small diameter. The agglomeration of nanotubes is one of the important factors, which affects the effective elastic modulus of nanocomposites. Here, a new micro-mechanics model consisting of both agglomeration of CNTs and pure matrix is also presented to analyze its effect on the effective elastic modulus. It is noted from the results that the stiffness of nanocomposites is very sensitive to the CNTs agglomeration.</p></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"132 ","pages":"Article 108838"},"PeriodicalIF":2.7000,"publicationDate":"2024-07-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1093326324001384","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0
Abstract
In this paper, the geometric analysis of carbon nanotubes (CNTs) without external loading is carried out by energy method. Based on the theory of molecular mechanics, an improved mechanical model is proposed to predict the energy of armchair carbon nanotubes under stress-free conditions, and the diameter of CNTs is estimated according to the principle of minimum energy. The results show that the diameter obtained by the improved model is larger, but basically consistent with that obtained by conformal mapping. The inversion energy term is added to the modified model, and the inversion energy term related to atomic curvature is characterized by the conization angle. It can be seen from the error that the inversion energy of carbon nanotubes can not be neglected in the stress-free state, especially in the case of small diameter. The agglomeration of nanotubes is one of the important factors, which affects the effective elastic modulus of nanocomposites. Here, a new micro-mechanics model consisting of both agglomeration of CNTs and pure matrix is also presented to analyze its effect on the effective elastic modulus. It is noted from the results that the stiffness of nanocomposites is very sensitive to the CNTs agglomeration.
期刊介绍:
The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design.
As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.