Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models

Maria Ley-Flores; Riccardo Alessandri; Sean Najmi; Michele Valsecchi; George Jackson; Amparo Galindo; LaShanda Korley; Dionisios G. Vlachos; Juan J. de Pablo

arXiv · 2404.09676

Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models

Maria Ley-Flores·Riccardo Alessandri·Sean Najmi·Michele Valsecchi·George Jackson·Amparo Galindo·LaShanda Korley·Dionisios G. Vlachos·Juan J. de Pablo

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Abstract

The thermodynamics and transport properties of polymeric materials are essential for the design of reactors and for the development of polymer deconstruction processes. Existing property prediction tools such as correlations based on entropy scaling, kinetic gas theory, and free-volume model are inadequate for polymers. In this paper, we introduce a data-driven model for polyolefins based on data from molecular dynamics simulations that can accurately predict the transport properties of polyethylenes and their binary mixtures with higher n-alkanes across a range of temperatures, pressures, concentrations, and oligomer molecular weights.

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Maria Ley-Flores, Riccardo Alessandri, Sean Najmi, Michele Valsecchi, George Jackson, Amparo Galindo, LaShanda Korley, Dionisios G. Vlachos, Juan J. de Pablo. 2024-04-15. Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models. https://arxiv.org/abs/2404.09676

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