A feasibility-based algorithm for Computer Aided Molecular and Process Design of solvent-based separation systems

Gopinath, Smitha; Galindo, Amparo; Jackson, George; Adjiman, Claire S.

doi:10.1016/b978-0-444-63428-3.50017-5

Cited by 5 publications

(7 citation statements)

References 12 publications

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“…The work shows the benefit and importance of an integrated design of process, molecule, and flowsheet configuration. Gopinath extended her earlier work for the integrated design of solvents based on physical domain reduction by process synthesis. For this purpose, structural decision variables of the process have been included in the integrated design framework using a modified state operator network.…”

Section: Introductionmentioning

confidence: 92%

“…Subsequently, loops of MILP master problems and NLP subproblems are solved to identify the optimal real molecular structure as well as real flowsheet configuration jointly with the corresponding optimal process and equipment. Alternatively, to use more advanced MINLP solvers, an optimization framework can be built around gPROMS ProcessBuilder, as for example, presented by Gopinath …”

Section: Framework For Integrated Design Of Molecules Processes Equmentioning

confidence: 99%

“…The method has been exemplified for liquid‐liquid‐extraction of butanol from water, where two binaries control the selection of optional heat exchangers. The works of Linke and Kokossis and Gopinath highlight the advantages of integrating molecule and flowsheet design. However, such an integrated design of process, molecule, and flowsheet configuration is still rarely investigated in literature .…”

Section: Introductionmentioning

confidence: 99%

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Integrating superstructure‐based design of molecules, processes, and flowsheets

2020

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The key to many chemical and energy conversion processes is the choice of the right molecule, for example, used as working fluid. However, the choice of the molecule is inherently coupled to the choice of the right process flowsheet. In this work, we integrate superstructure‐based flowsheet design into the design of processes and molecules. The thermodynamic properties of the molecule are modeled by the PC‐SAFT equation of state. Computer‐aided molecular design enables considering the molecular structure as degree of freedom in the process optimization. To consider the process flowsheet as additional degree of freedom, a superstructure of the process is used. The method results in the optimal molecule, process, and flowsheet. We demonstrate the method for the design of an organic Rankine cycle considering flowsheet options for regeneration, reheating, and turbine bleeding. The presented method provides a user‐friendly tool to solve the integrated design problem of processes, molecules, and process flowsheets.

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Section: Introductionmentioning

confidence: 92%

Section: Framework For Integrated Design Of Molecules Processes Equmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Integrating superstructure‐based design of molecules, processes, and flowsheets

2020

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“…A heteronuclear model is implemented in SAFT-γ Mie, and a Mie (generalized Lennard-Jones) potential of variable repulsive and attractive ranges is used to represent the segment–segment group interactions. As evidenced by the growing number of published works − in which SAFT-γ Mie has been employed, the use of the approach is becoming widespread, not only in the traditional sense of GC modeling, but also as a basis for the development of coarse-grained force fields that are finding application in molecular simulations. − ,,,,,,,− ,,, …”

Section: Introductionmentioning

confidence: 99%

Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures

et al. 2020

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We present the latest developments in thermodynamic modeling using the SAFT-γ Mie group-contribution equation of state. The group database is updated, featuring now 58 groups; this expanded database incorporates new parameters for interactions between both like and unlike groups. This provides the capability to treat mixtures including alcohols, ethers, ketones, carboxylic acids, and acetates, amines, aromatic and cyclic compounds, electrolytes, inorganic acids, and some common solvents, such as water and acetone. A discussion is provided relating to the assignment of the groups, including some secondary groups that are introduced for multifunctional molecules to capture the influence of molecular polarization effects on the thermodynamic properties. Performance of the SAFT-γ Mie approach is illustrated for a wide variety of systems, highlighting its use in describing solid−liquid as well as vapor−liquid and liquid−liquid equilibria.

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“…In our current contribution, we build on recent work 48 to propose a robust algorithm for the solution of the full MINLP. Several novel tests are embedded within a modified outerapproximation (OA) 49,50 algorithm to solve the MINLP, akin to the general principle of integrating tests into a modified GBD algorithm deployed by Buxton et al 8 and Giovanoglou et al 46 The tests we develop differ from these earlier approaches, however, as the feasibility of the process is assessed for combinations of the values of the process and molecular variables, rather than for values of the molecular variables alone.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2016

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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-c Mie) and on the GC 1 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.

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A feasibility-based algorithm for Computer Aided Molecular and Process Design of solvent-based separation systems

Cited by 5 publications

References 12 publications

Integrating superstructure‐based design of molecules, processes, and flowsheets

Integrating superstructure‐based design of molecules, processes, and flowsheets

Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures

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

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