Morphological predictions of polyurethane/clay nanocomposite systems by compressible self-consistent field theory

IF 2.8 3区化学 Q3 POLYMER SCIENCE

Iranian Polymer Journal Pub Date : 2025-02-28 DOI:10.1007/s13726-025-01467-1

Gohar Mohammadi, Somayeh Ghasemirad, Mehrdad Kokabi

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Abstract

Thermodynamic modelling was conducted using compressible self-consistent field theory to predict the morphology of polyurethane (PU)/clay nanocomposites. The PU comprised of poly(tetramethylene ether)glycol, as its soft segment, and methylene bis(cyclohexyl) diisocyanate-butanediol-methylene bis(cyclohexyl) diisocyanate, as its hard segment. The effect of polyol molecular weight, degree of polymerization of PU, nanoparticle volume fraction, solubility parameter of nanoparticle, and temperature on the free energy of the system was investigated. At 25 °C, a tenfold increase in the molecular weight of the polyol from 1000 to 10,000 g/mol in a PU nanocomposite containing clay with a solubility parameter of 24.4 (J/cm³)^1/2 at a volume fraction of 0.05 led to 56% drop in the free energy per unit area of the system. In similar conditions regarding temperature and the solubility parameter of clay, with a fivefold increase in the polymerization degree of a PU comprised of a polyol with a molecular weight of 1000 g/mol, from 10 to 50, a 110% reduction in the free energy per unit area was observed. Raising the nanoparticle volume fraction from 0.05 to 0.1 and reducing the solubility parameter of the nanoparticle from 24.4 to 17.7 (J/cm³)^1/2 decreased the free energy per unit area. Furthermore, with an increase in the temperature from 25 to 190 °C and thus, with the thermal expansion of the polymer and the dilution of their interactions with the nanoparticle, the free energy per unit area increased. The results showed an ordered exfoliated morphology for the nanocomposite systems, in good agreement with the experimental results.

Graphical abstract

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基于可压缩自洽场理论的聚氨酯/粘土纳米复合材料体系形态预测

采用可压缩自洽场理论建立热力学模型，对聚氨酯/粘土纳米复合材料的形貌进行预测。聚氨酯的软段为聚四甲基醚乙二醇，硬段为亚甲基双（环己基）二异氰酸酯-丁二醇-亚甲基双（环己基）二异氰酸酯。考察了多元醇分子量、聚氨酯聚合度、纳米颗粒体积分数、纳米颗粒溶解度参数、温度等因素对体系自由能的影响。在25℃条件下，当体积分数为0.05时，含粘土的PU纳米复合材料中多元醇的分子量从1000增加到10000 g/mol，增加了10倍，其单位面积的自由能下降了56%。在温度和粘土溶解度参数相同的条件下，由分子量为1000 g/mol的多元醇组成的PU的聚合度增加5倍，从10提高到50，单位面积自由能降低110%。将纳米颗粒的体积分数从0.05提高到0.1，将纳米颗粒的溶解度参数从24.4降低到17.7 (J/cm3)1/2，降低了单位面积的自由能。此外，随着温度从25°C增加到190°C，聚合物的热膨胀和它们与纳米颗粒相互作用的稀释，单位面积的自由能增加。结果表明，纳米复合体系具有有序的剥离形貌，与实验结果吻合较好。图形抽象

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来源期刊

Iranian Polymer Journal 化学-高分子科学

CiteScore

4.90

自引率

9.70%

发文量

107

审稿时长

2.8 months

期刊介绍： Iranian Polymer Journal, a monthly peer-reviewed international journal, provides a continuous forum for the dissemination of the original research and latest advances made in science and technology of polymers, covering diverse areas of polymer synthesis, characterization, polymer physics, rubber, plastics and composites, processing and engineering, biopolymers, drug delivery systems and natural polymers to meet specific applications. Also contributions from nano-related fields are regarded especially important for its versatility in modern scientific development.