An Efficient and Accurate SCF Algorithm for Block Copolymer Films and Brushes Using Adaptive Discretizations

• Published in: Polymers Vol. 16; no. 9; p. 1228
• Main Authors: Qiao, Le, Giannakou, Marios, Schmid, Friederike
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 01.05.2024
• Subjects: Accuracy; adaptive; Algorithms; Approximation; BCP; Block copolymers; brush; Brushes; Discretization; Energy; Morphology; Numerical methods; polymer; Polymer films; Polymerization; Polymers; SCF; Self consistent fields; Simulation methods; Spatial resolution; brush; polymer; adaptive; film; BCP; SCF
• ISSN: 2073-4360; 2073-4360
• DOI: 10.3390/polym16091228

Self-consistent field (SCF) theory serves as a robust tool for unraveling the intricate behavior exhibited by soft polymeric materials. However, the accuracy and efficiency of SCF calculations are crucially dependent on the numerical methods employed for system discretization and equation-solving. Here, we introduce a simple three dimensional SCF algorithm that uses real-space methods and adaptive discretization, offering improved accuracy and efficiency for simulating polymeric systems at surfaces. Our algorithm's efficacy is demonstrated through simulations of two distinct polymeric systems, namely, block copolymer (BCP) films and polymer brushes. By enhancing spatial resolution in regions influenced by external forces and employing finer contour discretization at grafting chain ends, we achieve significantly more accurate results at very little additional cost, enabling the study of 3D polymeric systems that were previously computationally challenging. To facilitate the widespread use of the algorithm, we have made our 1D-3D SCF code publicly available.