Improved Density Functionals for Predicting Block Copolymer Domain Structure and Phase Behavior
Abstract
Phase-field models offer an efficient alternative to self-consistent field theory (SCFT), but quantitative predictions of block-copolymer phase behavior remain challenging. We develop a quadratic-connectivity entropic (QCE) density functional and its adaptive extension (AQCE). QCE combines quadratic nonlocal connectivity with a nonlinear binary relative-entropy term, while AQCE adds bounded interfacial stiffness that preserves the homogeneous response. In lamellar benchmarks, QCE gives the lowest mean profile error among the tested models and AQCE the lowest mean period error. Compared with the optimized phase-field (OPF) model fitted to SCFT force and stress data, AQCE reduces strong-segregation period and profile errors by more than fivefold and sixfold, respectively. AQCE further reproduces the topology of the SCFT phase diagram for AB diblocks, a more demanding test of free-energy rankings among competing morphologies. Because architecture enters through ideal-chain correlations, the same nonlinear construction extends to other A/B architectures. We demonstrate this transfer for symmetric linear ABA lamellae, accurately predicting their profiles, periods, and ordering threshold.
Related
- Structure and energetics of grain boundaries in self-assembled double-gyroid block copolymer networks
- Predicting Locomotor Behavior on an Irregular Surface from Even-Surface Gait: A Machine Learning Approach
- Improved calculation of the hyperfine structure of muonic helium
- Redox behavior and local structure of antimony in soda-lime silicate glass
- Spreading Dynamics on Higher-Order Networks: A Structure-Mechanism-Behavior Perspective with Applications
BibTeX
@misc{liu2026improved,
title = {{Improved Density Functionals for Predicting Block Copolymer Domain Structure and Phase Behavior}},
author = {Yi-Xin Liu},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.07838},
eprint = {2610.07838},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.07838},
}
RIS
TY - UNPB
TI - Improved Density Functionals for Predicting Block Copolymer Domain Structure and Phase Behavior
AU - Yi-Xin Liu
PY - 2026
DA - 2026/10/06
PB - arXiv
DO - 10.48550/arxiv.2610.07838
UR - https://arxiv.org/abs/2610.07838
AB - Phase-field models offer an efficient alternative to self-consistent field theory (SCFT), but quantitative predictions of block-copolymer phase behavior remain challenging. We develop a quadratic-connectivity entropic (QCE) density functional and its adaptive extension (AQCE). QCE combines quadratic nonlocal connectivity with a nonlinear binary relative-entropy term, while AQCE adds bounded interfacial stiffness that preserves the homogeneous response. In lamellar benchmarks, QCE gives the lowest mean profile error among the tested models and AQCE the lowest mean period error. Compared with the optimized phase-field (OPF) model fitted to SCFT force and stress data, AQCE reduces strong-segregation period and profile errors by more than fivefold and sixfold, respectively. AQCE further reproduces the topology of the SCFT phase diagram for AB diblocks, a more demanding test of free-energy rankings among competing morphologies. Because architecture enters through ideal-chain correlations, the same nonlinear construction extends to other A/B architectures. We demonstrate this transfer for symmetric linear ABA lamellae, accurately predicting their profiles, periods, and ordering threshold.
ER -