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Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its Application
Shichen Lin1, Yuuichi Orimoto2, Yuriko Aoki2
1Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka, Japan.
Abstract:
Elongation (ELG) method-based property optimization (POPT) is an effective approach for designing large systems from one terminal to the other. An alternating multi-directional ELG method is introduced to enable alternating POPT for complex systems with multiple growth directions, improving efficiency. (Hyper)polarizabilities of donor-acceptor-substituted polydiacetylenes (PDAs) aligned along the -axis are optimized by alternating POPT, where donor- and acceptor-substituted diacetylene monomers are alternately selected and attached to two PDA terminals. Alternating POPT's capability in designing systems with expected properties, efficiency, and accuracy has been validated. For types of donor and acceptor groups, the existing simultaneous ELG-based POPT requires calculating combinations, as monomers are simultaneously attached in both elongation directions. In contrast, the alternating ELG-based POPT only requires combinations, halving the number of basis functions involved in calculations and significantly enhancing efficiency.
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