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Polymer Classification: Architecture

Polymer Classification: Architecture

Polymers are classified as linear or branched on the basis of their chain architecture. The polymer chains in linear polymers have a long chain-like structure with minimal to no branching at all. Even if a polymer features large substituent groups on the monomer, which appear as branches to the skeleton, it is not considered a branched polymer. A branched polymer contains secondary polymer chains that arise from the main polymer chain. The branching occurs when the polymer growth shifts from...

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Synthesis of Programmable Main-chain Liquid-crystalline Elastomers Using a Two-stage Thiol-acrylate Reaction

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基于结构的多层描述器用于弹性体的高通量选.

Siyan Deng¹, Chao Chen¹, Ke Li²

¹School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore.

The journal of physical chemistry. B

|November 9, 2023

概括

研究人员为弹性体开发了新的基于结构的多层 (SM) 描述符. 这些描述器能够准确地预测材料特性,通过高通量选 (HTS) 加快新型弹性体的发现.

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科学领域:

材料科学材料科学材料科学
聚合物化学聚合物化学
计算材料科学科学计算材料科学

背景情况:

新材料,特别是弹性体的高通量选 (HTS) 依赖于使用机器学习 (ML) 准确的性能预测.
现有的描述器通常缺乏所有潜在弹性体候选人的普遍可用的数据,从而限制了HTS的效率.
存在需要从分子结构直接衍生出普遍适用的描述符.

研究的目的:

为弹性体引入新的基于结构的多层 (SM) 描述符.
为了证明SM描述器在准确预测弹性体特性方面的能力.
通过使用这些新描述符,建立用于弹性体发现的HTS管道.

主要方法:

开发从分子数据中捕获本地和全球弹性体结构的层次 SM 描述器.
在ML模型中使用SM-Morgan指纹 (SM-MF) 描述符.
已建立的HTS管道用于选弹性体,基于目标性,临界应变和扬模量.

主要成果:

在预测弹性体性方面,SM-MF描述器实现了0.91的高准确性.
成功实施HTS管道,用于选具有特定机械性质的弹性体.
证明了SM描述符在不同物质属性目标中的广泛适用性.

结论:

SM描述符为弹性体的表征提供了一种普遍适用且计算效率高的方法.
这些描述符显著提高了HTS在发现新型弹性体方面的潜力.
SM描述器的用户友好性质有助于在材料发现中更广泛地采用.