Outer approximation algorithm with physical domain reduction for computer-aided molecular and separation process design

Integrated approaches to the design of separation systems based on computer‐aided molecular and process design (CAMPD) can yield an optimal solvent structure and process conditions. The underlying design problem, however, is a challenging mixed integer nonlinear problem, prone to convergence failure...

Celý popis

Uložené v:
Podrobná bibliografia
Vydané v:AIChE journal Ročník 62; číslo 9; s. 3484 - 3504
Hlavní autori: Gopinath, Smitha, Jackson, George, Galindo, Amparo, Adjiman, Claire S.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: New York Blackwell Publishing Ltd 01.09.2016
American Institute of Chemical Engineers
Predmet:
absorption
Algorithms
CAD
Carbon dioxide
carbon dioxide capture
Chemical engineering
Computer aided design
Constraint modelling
Design
Design engineering
Energy balance
High pressure
Mathematical models
mixed-integer optimization
Molecular chemistry
molecular design
Nonlinearity
SAFT equation of state
Separation
Solvents
ISSN:0001-1541, 1547-5905
On-line prístup:Získať plný text
Tagy: Pridať tag
Žiadne tagy, Buďte prvý, kto otaguje tento záznam!
Popis
Shrnutí:Integrated approaches to the design of separation systems based on computer‐aided molecular and process design (CAMPD) can yield an optimal solvent structure and process conditions. The underlying design problem, however, is a challenging mixed integer nonlinear problem, prone to convergence failure as a result of the strong and nonlinear interactions between solvent and process. To facilitate the solution of this problem, a modified outer‐approximation (OA) algorithm is proposed. Tests that remove infeasible regions from both the process and molecular domains are embedded within the OA framework. Four tests are developed to remove subdomains where constraints on phase behavior that are implicit in process models or explicit process (design) constraints are violated. The algorithm is applied to three case studies relating to the separation of methane and carbon dioxide at high pressure. The process model is highly nonlinear, and includes mass and energy balances as well as phase equilibrium relations and physical property models based on a group‐contribution version of the statistical associating fluid theory (SAFT‐γ Mie) and on the GC+ group contribution method for some pure component properties. A fully automated implementation of the proposed approach is found to converge successfully to a local solution in 30 problem instances. The results highlight the extent to which optimal solvent and process conditions are interrelated and dependent on process specifications and constraints. The robustness of the CAMPD algorithm makes it possible to adopt higher‐fidelity nonlinear models in molecular and process design. © 2016 The Authors AIChE Journal published by Wiley Periodicals, Inc. on behalf of American Institute of Chemical Engineers AIChE J, 62: 3484–3504, 2016
Bibliografia:Engineering and Physical Sciences Research Council (EPSRC) - No. EP/E016340, EP/J014958/1 and EP/J003840/1
istex:BB9F49911758B0C5C33FEA329B7C377FE79E0255
ark:/67375/WNG-108D8FH1-4
ArticleID:AIC15411
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 14
content type line 23
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.15411