Application of Generalized (Hyper-) Dual Numbers in Equation of State Modeling

Rehner, Philipp and Bauer, Gernot (2021) Application of Generalized (Hyper-) Dual Numbers in Equation of State Modeling. Frontiers in Chemical Engineering, 3. ISSN 2673-2718

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Abstract

The calculation of derivatives is ubiquitous in science and engineering. In thermodynamics, in particular, state properties can be expressed as derivatives of thermodynamic potentials. The manual differentiation of complex models can be tedious and error-prone. In this work, we revisit dual and hyper-dual numbers for the calculation of exact derivatives and show generalizations to higher order derivatives and derivatives with respect to vector quantities. The methods described in this paper are accompanied by an open source Rust implementation with Python bindings. Applications of the generalized (hyper-) dual numbers are given in the context of equation of state modeling and the calculation of critical points.

Item Type: Article
Subjects: EP Archives > Chemical Science
Depositing User: Managing Editor
Date Deposited: 23 Mar 2023 05:37
Last Modified: 25 May 2024 07:36
URI: http://research.send4journal.com/id/eprint/667

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