提高天花板温度测量的准确性:最佳做法和常见缺陷

IF 5.2 1区 化学 Q1 POLYMER SCIENCE Macromolecules Pub Date : 2025-04-13 DOI:10.1021/acs.macromol.4c02526
Kellie A. Stellmach, McKinley K. Paul, Yong-Liang Su, Rampi Ramprasad, Anthony C. Engler, Will R. Gutekunst
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引用次数: 0

摘要

低顶温(Tc)单体的研究是聚合物科学领域的一个活跃的研究领域,以应对现代废物和回收的挑战。在这一领域作出了许多值得赞扬的贡献;然而,对文献的彻底调查揭示了在聚合以及Tc上焓(ΔHp)和熵(ΔSp)变化的计算中常见的疏忽。本观点旨在阐明如何避免这些陷阱,准确地计算这些值,并概述了实验测量这些关键热力学参数的最佳实践。在一个研究人员越来越依赖数据质量的时代,特别是在机器学习和人工智能领域,建立一个统一的方法来进行这些计算,以优化精度和准确性是很重要的。
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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Improving the Accuracy of Ceiling Temperature Measurements: Best Practices and Common Pitfalls
The investigation of low ceiling temperature (Tc) monomers is an active area of research in the field of polymer science to address modern challenges in waste and recycling. Many commendable contributions have been made to this field; however, a thorough survey of the literature has revealed common oversights in the calculations of the changes in enthalpy (ΔHp) and entropy (ΔSp) upon polymerization as well as Tc. This Perspective aims to clarify how to avoid these pitfalls, accurately calculate these values, and outline best practices for experimentally measuring these key thermodynamic parameters. In an era where researchers are increasingly reliant on the quality of data, especially for endeavors in machine learning and artificial intelligence, it is important to establish a unified approach for making these calculations to optimize precision and accuracy.
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来源期刊
Macromolecules
Macromolecules 工程技术-高分子科学
CiteScore
9.30
自引率
16.40%
发文量
942
审稿时长
2 months
期刊介绍: Macromolecules publishes original, fundamental, and impactful research on all aspects of polymer science. Topics of interest include synthesis (e.g., controlled polymerizations, polymerization catalysis, post polymerization modification, new monomer structures and polymer architectures, and polymerization mechanisms/kinetics analysis); phase behavior, thermodynamics, dynamic, and ordering/disordering phenomena (e.g., self-assembly, gelation, crystallization, solution/melt/solid-state characteristics); structure and properties (e.g., mechanical and rheological properties, surface/interfacial characteristics, electronic and transport properties); new state of the art characterization (e.g., spectroscopy, scattering, microscopy, rheology), simulation (e.g., Monte Carlo, molecular dynamics, multi-scale/coarse-grained modeling), and theoretical methods. Renewable/sustainable polymers, polymer networks, responsive polymers, electro-, magneto- and opto-active macromolecules, inorganic polymers, charge-transporting polymers (ion-containing, semiconducting, and conducting), nanostructured polymers, and polymer composites are also of interest. Typical papers published in Macromolecules showcase important and innovative concepts, experimental methods/observations, and theoretical/computational approaches that demonstrate a fundamental advance in the understanding of polymers.
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