Inverse chemical equilibrium problems: General formulation and algorithm

نویسندگان

چکیده

In a forward chemical equilibrium problem (FCEP), the state of minimum Gibbs energy for system is sought, in which temperature, pressure, elemental amounts, and thermodynamic model parameters are prescribed. We herein present mathematical framework characterizing solving inverse problems (ICEP), class one or more those prescribed conditions FCEP unknown advance. an ICEP, complementary must be imposed, referred to here as constraints. Examples ICEPs include certain property known at (e.g., volume specified instead pressure; enthalpy temperature; pH amount element H). The constraints may also by equations that govern relationship between several properties relating density, energy, velocity gases produced during detonation explosive).

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ژورنال

عنوان ژورنال: Chemical Engineering Science

سال: 2022

ISSN: ['1873-4405', '0009-2509']

DOI: https://doi.org/10.1016/j.ces.2021.117162