Vapor–liquid equilibrium estimation of n-alkane/nitrogen mixtures using neural networks

Chakraborty, Suman; Sun, Yixuan; Lin, Guang; Qiao, Li

doi:10.1016/j.cam.2021.114059

Title: Vapor–liquid equilibrium estimation of n-alkane/nitrogen mixtures using neural networks

Journal Article · 20 January 2022 · Journal of Computational and Applied Mathematics

DOI: https://doi.org/10.1016/j.cam.2021.114059 · OSTI ID:1976900

Chakraborty, Suman ^[1];

^[2];

^[2]

Purdue University, West Lafayette, IN (United States); OSTI
Purdue University, West Lafayette, IN (United States)

Understanding fluid phase behavior, like VLE, in high P&T conditions is crucial for developing high-fidelity simulations of chemically reacting flows in liquid-fueled combustion systems and also forms an integral part of the design-modeling of the control processes in chemical industries. Two data-driven models have been proposed here in this study, each of which was competent in estimating VLE for the Type III binary systems of C₁₀/N₂ and C₁₂/N₂, at pressures ranging up to 50–60 MPa. Both models showed better performance in predicting equilibrium pressure as compared to VLE modeled using PR-EOS. A modified model has also been proposed, capable of estimating the full phase envelope for the binary systems of C₁₀/N₂ and C₁₂/N₂ across a wide range of temperatures, and thus exhibit the mixture critical pressure at the concerned temperature. The diverse applicability of the proposed network architecture was further exhibited while estimating the VLE of a ternary system of C₁/C₁₀/N₂.

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Research Organization:: Purdue University, West Lafayette, IN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: SC0021142

OSTI ID:: 1976900

Journal Information:: Journal of Computational and Applied Mathematics, Journal Name: Journal of Computational and Applied Mathematics Journal Issue: C Vol. 408; ISSN 0377-0427

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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97 MATHEMATICS AND COMPUTING
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Title: Vapor–liquid equilibrium estimation of n-alkane/nitrogen mixtures using neural networks

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