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一种多尺度计算方法，用于碳纳米管增强聚合物（CNRP）中电导率的预测模拟，该方法考虑了原子尺度上的电荷传输机制以及碳纳米管的真实形态和分布。在原子尺度上，结合经典分子动力学 (MD) 模拟和量子力学描述，研究 CNT/聚合物/CNT 结中的电荷传输。沿着MD轨迹的各个电子结构定量电荷传输数据将通过使用粗粒度跳跃模型和非平衡格林函数(NEGF)方法来获得关于典型排列和距离的输入数据。真实微观结构中碳纳米管的分布将在微观模拟中获得，所得的结将接受经典的原子MD模拟，以平衡相关的碳纳米管/聚合物/碳纳米管结的电子结构和电传输在微观尺度上，根据在原子尺度、电学上确定的接触电阻和隧道效应，通过改变碳纳米管的质量分数、分散程度、取向和弯曲度来分析代表性体积元素的渗流行为。将采用有限元法 (FEM) 计算实际微观结构的电导率。