A novel model for tracking copolymerization kinetics: Sequence structure quality evaluation

IF 3.5 3区工程技术 Q2 ENGINEERING, CHEMICAL

AIChE Journal Pub Date : 2024-08-19 DOI:10.1002/aic.18586

Si‐Qi Zhang, Yin‐Ning Zhou, Jie Jin, Zheng‐Hong Luo

引用次数: 0

Abstract

Precise control over sequence structure in copolymers is essential for chemical product engineering. The complexity of sequence structures results in the challenging characterization of monomer sequences. Herein, a chemical composition model (CD model) is developed to record the distribution density of monomers in the chain segment, where the deviation of the chemical composition function between a copolymer and its ideal sequence structure can directly map the sequence structure quality. The application of the CD model in randomly generated virtual copolymers demonstrates that the model has great sensitivity and discrimination to evaluate sequence structures accurately. Furthermore, the CD model is combined with the kinetic Monte Carlo algorithm to explicitly track the evolution of sequence structure quality in the copolymerization process. The CD model provides an insight into the evolution of sequence structure, which is conducive to building the bridge between molecular structure and properties for the development of chemical product engineering.

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跟踪共聚动力学的新模型：序列结构质量评估

精确控制共聚物的序列结构对化学产品工程至关重要。序列结构的复杂性给单体序列的表征带来了挑战。本文开发了一种化学成分模型（CD 模型）来记录单体在链段中的分布密度，共聚物与其理想序列结构之间的化学成分函数偏差可直接反映序列结构的质量。CD 模型在随机生成的虚拟共聚物中的应用表明，该模型具有极高的灵敏度和辨别力，能准确评估序列结构。此外，CD 模型还与动力学蒙特卡洛算法相结合，明确跟踪了共聚过程中序列结构质量的演变。CD 模型深入揭示了序列结构的演化过程，有利于在分子结构与性能之间架起一座桥梁，促进化学产品工程学的发展。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

AIChE Journal 工程技术-工程：化工

CiteScore

7.10

自引率

10.80%

发文量

411

审稿时长

3.6 months

期刊介绍： The AIChE Journal is the premier research monthly in chemical engineering and related fields. This peer-reviewed and broad-based journal reports on the most important and latest technological advances in core areas of chemical engineering as well as in other relevant engineering disciplines. To keep abreast with the progressive outlook of the profession, the Journal has been expanding the scope of its editorial contents to include such fast developing areas as biotechnology, electrochemical engineering, and environmental engineering. The AIChE Journal is indeed the global communications vehicle for the world-renowned researchers to exchange top-notch research findings with one another. Subscribing to the AIChE Journal is like having immediate access to nine topical journals in the field. Articles are categorized according to the following topical areas: Biomolecular Engineering, Bioengineering, Biochemicals, Biofuels, and Food Inorganic Materials: Synthesis and Processing Particle Technology and Fluidization Process Systems Engineering Reaction Engineering, Kinetics and Catalysis Separations: Materials, Devices and Processes Soft Materials: Synthesis, Processing and Products Thermodynamics and Molecular-Scale Phenomena Transport Phenomena and Fluid Mechanics.