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AIChE Journal
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Efficient implementation of VLE procedures in equation‐oriented simulators

Authors: Sandro Macchietto; Richard Szczepanski; G. I. Maduabueke;

Efficient implementation of VLE procedures in equation‐oriented simulators

Abstract

AbstractModern equation‐oriented simulators solve systems of equations and procedures using Newton's method or its variants. Partial derivatives of the output variables of procedures with respect to their input variables are required and are usually approximated by perturbation or quasi‐Newton methods. Here it is shown how this partial derivative information can be computed exactly for procedures in general, with particular applications to flash and multicomponent distillation procedures. Results indicate that 1. physical property procedures should provide analytical derivatives of properties in addition to point values; 2. commonly used procedures for vapor‐liquid equilibria calculation can easily be modified, and should be, to also return output/input gradients; and 3. the use of exact derivatives at all levels results in significant improvements in efficiency over present methods.

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Average
Top 10%
Average