1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT

Schilling, Johannes; Lampe, Matthias; Groß, Joachim

doi:10.1016/j.ces.2016.04.048

Cited by 75 publications

(70 citation statements)

References 52 publications

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“…Thus, three pure component parameters are sufficient to represent a molecule: the segment diameter σ and the segment number m characterize the geometry of the chains and the segment dispersion energy ɛ / k describes the van der Waals attraction. Due to their physical basis, the pure component parameters show good relation to the molecular structure making the parameters suitable for optimization by relaxation strategies and GC methods . The strong predictive power of the PC‐SAFT EoS to calculate equilibrium and transport properties allows for a clear distinction of the identified molecules if the molecular structures are not too similar, for example, propene and propane, as demonstrated in an uncertainty analysis by Schilling et al…”

Section: Framework For Integrated Design Of Molecules Processes Equmentioning

confidence: 98%

“…The molecular structure is represented by the vector y S = ( n 1 , n 2 , …, n l ) T with the GCs of group k

\overset{z}{true} = {(m_{k}, σ_{k}, {(ɛ / k)}_{k})}^{T}

. The uncertainties of the considered group‐contribution method of PC‐SAFT lead to an expected average error in a thermodynamic objective of less than 1% . Property uncertainties of the thermodynamic model can be taken into account within the integrated design method, for example, using sensitivity analysis or Monte Carlo based optimization strategies …”

Section: Framework For Integrated Design Of Molecules Processes Equmentioning

confidence: 99%

“…the maximization of the net power output P net as thermodynamic objective:

f_{3} ((),,, x, θ, w) = P_{net},

which is simple to apply since it does not require equipment sizing and thus no transport properties of the working fluid. For these reasons, the net power output is often employed for CAMD of ORCs . Here, the lower bound of the minimal approach temperature in the heat exchangers is limited to a typical value of Δ T min = 5 K since no trade‐off between the objective function and the minimal approach temperature is reflected in the model.…”

Section: Integrated Design Of the Orcmentioning

confidence: 99%

“…With this method, the right molecules and flowsheet configurations are efficiently selected in a single MINLP optimization problem considering a large molecular design space and a superstructure‐based design of the flowsheet configuration. The presented work is based on our previously presented 1‐stage continuous‐molecular targeting – computer‐aided molecular design (1‐stage CoMT‐CAMD) framework for the integrated design of molecules and processes . Within 1‐stage CoMT‐CAMD, a CAMD formulation is directly linked to a detailed model of the process.…”

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: Framework For Integrated Design Of Molecules Processes Equmentioning

confidence: 98%

“…The molecular structure is represented by the vector y S = ( n 1 , n 2 , …, n l ) T with the GCs of group k

\overset{z}{true} = {(m_{k}, σ_{k}, {(ɛ / k)}_{k})}^{T}

Section: Framework For Integrated Design Of Molecules Processes Equmentioning

confidence: 99%

“…the maximization of the net power output P net as thermodynamic objective:

f_{3} ((),,, x, θ, w) = P_{net},

Section: Integrated Design Of the Orcmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2020

Self Cite

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“…The integrated design of an organic Rankine cycle process conditions and working fluid was also solved as a full MINLP in recent work, facilitated by the fact that only pure component phase behavior is of relevance in such a case. 44 To handle more general design problems, one can adopt the approach of Buxton et al 8 who modified the generalized Benders decomposition (GBD) algorithm 45 : they introduced several steps prior to the solution of the primal problem, including a series of property tests that form a subset of the CAMD problem constraints, the initialization of various sets of equations in the process model, and mass-transfer feasibility tests, in which the process operating conditions were assumed to be fixed a priori. This approach was extended to tackle mixed-integer dynamic optimization problems, 46 to enable the simultaneous design of a batch process and the associated solvent.…”

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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Data‐driven integrated design of solvents and extractive distillation processes

Wang,

Zhou,

Sundmacher

2023

AIChE Journal

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As property and process models with many variables need to be considered, integrated computer‐aided molecular and process design (CAMPD) problems are computationally expensive. An efficient CAMPD approach is proposed for the simultaneous design of solvents and extractive distillation (ED) processes based on a data‐driven modeling strategy. First, artificial neural network (ANN)‐based process models are trained to replace the physical models conventionally used in CAMPD. Subsequently, optimization is performed to maximize process performance, through which optimal solvent properties and corresponding optimal process parameters are obtained. Then, real solvents approximating the optimal property values are identified from a large solvent database. Rigorous simulations of the ED process are performed to evaluate the performance of the optimal solvents and corresponding process parameters. Further economic evaluation (6.11% lower annual cost compared to the benchmark process) and chemical hazard assessment confirm that acetylacetone is a promising solvent for the ED separation of 1‐butene from 1,3‐butadiene.

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1-stage CoMT-CAMD: An approach for integrated design of ORC process and working fluid using PC-SAFT

Cited by 75 publications

References 52 publications

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

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

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

Data‐driven integrated design of solvents and extractive distillation processes

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