Random Forest Predictor for Diblock Copolymer Phase Behavior
- 14 October 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in ACS Macro Letters
- Vol. 10 (11), 1339-1345
- https://doi.org/10.1021/acsmacrolett.1c00521
Abstract
Physics-based models are the primary approach for modeling the phase behavior of block copolymers. However, the successful use of self-consistent field theory (SCFT) for designing new materials relies on the correct chemistry- and temperature-dependent Flory–Huggins interaction parameter χAB that quantifies the incompatibility between the two blocks A and B as well as accurate estimation of the ratio of Kuhn lengths (bA/bB) and block densities. This work uses machine learning to model the phase behavior of AB diblock copolymers by using the chemical identities of blocks directly, obviating the need for measurement of χAB and bA/bB. The random forest approach employed predicts the phase behavior with almost 90% accuracy after training on a data set of 4768 data points, almost twice the accuracy obtained using SCFT employing χAB from group contribution theory. The machine-learning model is notably sensitive toward the uncertainty in measuring molecular parameters; however, its accuracy still remains at least 60% even for highly uncertain experimental measurements. Accuracy is substantially reduced when extrapolating to chemistries outside the training set. This work demonstrates that a random forest phase predictor performs remarkably well in many scenarios, providing an opportunity to predict self-assembly without measurement of molecular parameters.Keywords
Funding Information
- National Science Foundation (2040636)
This publication has 46 references indexed in Scilit:
- Discovery of a Frank-Kasper σ Phase in Sphere-Forming Block Copolymer MeltsScience, 2010
- Block copolymers in tomorrow's plasticsNature Materials, 2005
- Effect of Hydrostatic Pressure on Closed-Loop Phase Behavior of Block CopolymersPhysical Review Letters, 2003
- Bicontinuous Cubic Block Copolymer Photonic CrystalsAdvanced Materials, 2002
- Surface phase behavior in binary polymer mixtures. I. Miscibility, phase coexistence, and interactions in polyolefin blendsThe Journal of Chemical Physics, 1996
- High-Pressure Effects on the Order−Disorder Transition in Block Copolymer MeltsMacromolecules, 1996
- Critical fluctuations and relaxation phenomena in the isotopic blend polystyrene/deuteropolystyrene investigated by small angle neutron scatteringThe Journal of Chemical Physics, 1990
- Block Copolymer Thermodynamics: Theory and ExperimentAnnual Review of Physical Chemistry, 1990
- Block Copolymer Theory. III. Statistical Mechanics of the Microdomain StructureMacromolecules, 1975
- A method for estimating both the solubility parameters and molar volumes of liquidsPolymer Engineering & Science, 1974