Exploration of Carbon Nanotube Forest Synthesis-Structure Relationships Using Physics-Based Simulation and Machine Learning

Abstract

The parameter space of CNT forest synthesis is vast and multidimensional, making experimental and/or numerical exploration of the synthesis prohibitive. We propose a more practical approach to explore the synthesis-process relationships of CNT forests using machine learning (ML) algorithms to infer the underlying complex physical processes. Currently, no such ML model linking CNT forest morphology to synthesis parameters has been demonstrated. In the current work, we use a physics-based numerical model to generate CNT forest morphology images with known synthesis parameters to train such a ML algorithm. The CNT forest synthesis variables of CNT diameter and CNT number densities are varied to generate a total of 12 distinct CNT forest classes. Images of the resultant CNT forests at different time steps during the growth and self-assembly process are then used as the training dataset. Based on the CNT forest structural morphology, multiple single and combined histogram-based texture descriptors are used as features to build a random forest (RF) classifier to predict class labels based on correlation of CNT forest physical attributes with the growth parameters. The machine learning model achieved an accuracy of up to 83.5% on predicting the synthesis conditions of CNT number density and diameter. These results are the first step towards rapidly characterizing CNT forest attributes using machine learning. Identifying the relevant process-structure interactions for the CNT forests using physics-based simulations and machine learning could rapidly advance the design, development, and adoption of CNT forest applications with varied morphologies and properties.