Multi-scale approach for prediction of electrical properties of carbon nanotube reinforced polymers

预测碳纳米管增强聚合物电性能的多尺度方法

基本信息

批准号：
222251336
负责人：
Professor Dr. Thomas Frauenheim
金额：
--
依托单位：
Bremen Center for Computational Materials Science (BCCMS)
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2012
资助国家：
德国
起止时间：
2011-12-31 至 2015-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/222251336?language=en
关键词：
Multi scale approach prediction electrical

项目摘要

The project aims at development and application of a multi-scale computational approach for predictive simulations of electrical conductivity in carbon nanotube reinforced polymers (CNRP), which takes into account the charge transport mechanisms on the atomistic scale and realistic morphology and distributions of carbon nanotubes (CNTs) on the microscopic scale. On the atomic scale, charge transport in CNT/polymer/CNT junctions will be investigated under real environmental conditions. In a combination of classical molecular dynamics (MD) simulations with quantum mechanical description of the respective electronic structure quantitative charge transport data along MD-trajectories will be calculated. The charge transport data will be obtained by using coarse-grained hopping models and non-equilibrium Green´s Function (NEGF) methods. The input data concerning typical alignments and distance distributions of CNTs in realistic microstructures will be obtained in microscopic simulations and the resulting junctions will be subjected to classical atomistic MD simulations to equilibrate relevant CNT/polymer/CNT junctions for electronic structure and electrical transport analyses. On the microscopic scale, representative volume elements will be analyzed with respect to the percolation behavior by varying the mass fraction, degree of dispersion, orientation and tortuosity of CNTs. Based on the contact resistances and tunneling ranges determined at the atomic scale, electrical conductivities will be calculated for realistic microstructures employing the Finite Element Method (FEM).

该项目旨在开发和应用多尺度计算方法，以预测碳纳米管增强聚合物（CNRP）的电导率模拟，该方法考虑了微观尺度上的碳纳米管（CNTS）的原子量表和现实形态和分布的电荷传输机制。在原子量表上，将在实际环境条件下研究CNT/聚合物/CNT连接处的电荷运输。将计算经典分子动力学（MD）模拟以及对沿MD trajectory的各个电子结构定量电荷传输数据的量子机械描述的组合。电荷传输数据将通过使用粗粒的跳跃模型和非平衡绿色功能（NEGF）方法获得。在微观模拟中将获得有关CNT的典型比对和距离分布的输入数据，并且将对所得的连接进行经典的原子MD模拟，以与等效的相关CNT/POLYMER/CNT连接进行电子结构和电气传输分析。在微观范围内，将通过改变质量分数，分散程度，方向和曲折的CNT的质量分数来分析代表性的体积元素。根据在原子量表上确定的接触电阻和隧道范围，将计算使用有限元方法（FEM）的现实微观结构的电导率。