Computer-Aided Polymer Design: Integrating Group Contribution and Molecular Dynamics
Sign Up to like & getrecommendations! Published in 2019 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.9b02769
Abstract: Polymers are widely used to manufacture many chemical products. Often, polymers are designed by trial-and-error, which is expensive and time-consuming. In this work, a new optimization-based computer-aided polymer design (CAPD) framework with a tailored algorithm… read more here.
Keywords: polymer design; molecular dynamics; group contribution; aided polymer ... See more keywords
Machine Learning-Assisted Polymer Design for Improving the Performance of Non-Fullerene Organic Solar Cells.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c06077
Abstract: Despite the progress in machine learning (ML) in terms of prediction of power conversion efficiency (PCE) in organic photovoltaics (OPV), the effectiveness of ML in practical applications is still lacking owing to the complex structure-property… read more here.
Keywords: polymer design; performance non; machine learning; fullerene ... See more keywords