Thermodynamic and Transport Properties of Binary Mixtures of Polyethylene and Higher n-Alkanes from Physics-Informed and Machine-Learned Models
arxiv(2024)
摘要
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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