Iranian Journal of Chemical Engineering (IJChE)
Scientific Journal

An Extended Halpin–Tsai Model for Predicting the Tensile Modulus of Semi-crystalline Polymer Nanocomposites: the Effect of Induced/Intrinsic Crystallinity

Articles in Press

Document Type : Regular Article

Authors

Atiyeh Haji Mohammadi 1
Esmail Sharifzadeh 2

1 Department of Chemical Engineering, Faculty of Petroleum and Chemical Engineering, Razi University, Kermanshah, Iran.

2 Polymer Research Center , Faculty of Petroleum and Chemical Engineering, Razi University , Kermanshah, Iran

10.22034/ijche.2026.596041.1608
Abstract
In this study, a novel strategy was devised to evaluate the mechanical properties of semi-crystalline polymer nanocomposites. To this end, the Halpin-Tsai model was comprehensively improved to also include the impact of dispersion quality, nanoparticle aggregation/agglomeration, formation of the polymer/particle interphase region and induced/self-crystallinity. Besides enhancing the tensile modulus of the system, a particular fraction of either dispersed or clustered nanoparticle domains was considered to participate in the induced crystallization process (active domains). The content of active domains was estimated using the Gutzow-Dobreva theory or a specifically designed method based on the requirements of the system. On the contrary, the so-called inactive domains were assumed to remain distributed within the polymer matrix and contribute to the system response mechanism. The mechanical features of the interphase region were defined using De Gennes’s self-similar carpet theory considering the molecular characteristics of the polymer phase. Moreover, the porosity index and bonding nature between aggregated or agglomerated nanoparticles were used to estimate the tensile modulus of the clustered doamins. The model validation process was conducted via benchmarking its predictions against the obtained data from the literature, which showed acceptable agreement and proved the model to be a quite accurate interpretation tool.

Keywords

Polymer Nanocomposites
Interphase
Tensile Modulus
Crystallization
Aggregation
Agglomeration
Subjects
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Available Online from 07 September 2026

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