Molecular dynamics study on the physical compatibility of SEBS/plasticizer blend systems

IF 2.1 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2024-07-30 DOI:10.1007/s00894-024-06085-x

Weilu Yang, Xu Chen, Xiuduo Song, Yiwen Hu, Jiangfeng Pei, Junbo Chen

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引用次数: 0

Abstract

Context

Thermoplastic elastomer styrene-ethylene-butylene-styrene block copolymer (SEBS) has excellent mechanical properties and aging resistance, so it has good application prospects in thermoplastic solid propellants. The selection of plasticizer is one of the keys to the formulation design of thermoplastic solid propellant. The compatibility of the plasticizer with the polymer determines the plasticizer’s ability to plasticize the polymer’s molecular chain segments. Herein, the compatibility of four plasticizers with SEBS was investigated, and the results declared that the order of compatibility between SEBS and the four plasticizers is SEBS/WO > SEBS/DOS > SEBS/DEP > SEBS/TA.

Methods

Physical compatibility of SEBS binder with plasticizer triacetin (TA), diethyl phthalate (DEP), dioctyl sebacate (DOS), and 26# industrial white oil (WO) was simulated using molecular dynamics (MD) method via Materials Studio 8.0, and the simulation results were verified experimentally. The results showed that the compatibility of SEBS with these plasticizers can be comprehensively evaluated by analyzing solubility parameters, radial distribution functions, and blend miscibility simulations.

Graphical Abstract

The compatibility of SEBS with several plasticizers was comprehensively evaluated by analyzing solubility parameters, radial distribution functions, and blend simulations, and the simulation results were verified via experiments.

Abstract Image

查看原文本刊更多论文

SEBS 与增塑剂混合体系物理兼容性的分子动力学研究。

背景热塑性弹性体苯乙烯-乙烯-丁烯-苯乙烯嵌段共聚物（SEBS）具有优异的机械性能和耐老化性，因此在热塑性固体推进剂中具有良好的应用前景。增塑剂的选择是热塑性固体推进剂配方设计的关键之一。增塑剂与聚合物的相容性决定了增塑剂对聚合物分子链段的增塑能力。本文研究了四种增塑剂与 SEBS 的相容性，结果表明 SEBS 与四种增塑剂的相容性顺序为 SEBS/WO > SEBS/DOS > SEBS/DEP > SEBS/TA：方法：通过 Materials Studio 8.0，采用分子动力学（MD）方法模拟了 SEBS 粘合剂与增塑剂三醋精（TA）、邻苯二甲酸二乙酯（DEP）、癸二酸二辛酯（DOS）和 26#工业白油（WO）的物理相容性，并对模拟结果进行了实验验证。结果表明，通过分析溶解度参数、径向分布函数和混合混溶性模拟，可以全面评估 SEBS 与这些增塑剂的相容性。

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

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.