利用热声、模拟和光谱工具对聚乙二醇甲基醚甲基丙烯酸酯-475与烷氧乙醇的聚合物液体混合物进行了比较研究

IF 1.7 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-08-06 DOI:10.1140/epjb/s10051-025-01012-2

Ajaz Hussain, Laxmi Kumari, Shushant Shukla, Leena Sinha, Onkar Prasad

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引用次数: 0

摘要

为了预测聚乙二醇甲基丙烯酸甲醚475 （PEGMA475）与烷氧乙醇的聚合物液体混合物的分子间界面，在不同温度（293.15 K， 303.15 K和313.15 K）下测量了整个组成范围内的密度（ρ）和超声波速度(u)。此外，利用超级计算机对聚合物体系进行了紫外可见光谱、FT-IR光谱和量子化学（密度泛函理论）模拟，以深入了解分子间的关联。将这些结果与基于OCTA的J-OCTA多尺度模拟器的分子动力学模拟结果进行了比较。分子动力学模拟的结果与实验热声和光谱研究以及理论DFT预测一致。图形抽象

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A comparative study for polymer liquid mixture of poly(ethylene glycol) methyl ether methacrylate-475 with alkoxyethanol using thermoacoustical, simulations and spectroscopy tools

To predict the intermolecular interface amid polymer liquid mixture of poly ethylene glycol methyl ether methacrylate 475 (PEGMA475) with alkoxyethanol, the density (ρ) and ultrasonic velocity (u) have been measured over entire composition range at different temperatures (293.15 K, 303.15 K, and 313.15 K). Further, UV–visible, FT-IR spectroscopy and quantum chemical (density functional theory) simulations of polymeric systems were also performed using super computer to get deep insight of the intermolecular association. These findings were compared with the molecular dynamics simulations using OCTA based J-OCTA multi-scale simulator. The outcomes of molecular dynamics simulations were found to be in agreement with experimental thermo-acoustical and spectroscopic studies, along with theoretical DFT predictions as well.