Integrating working fluid design into the thermo-economic design of ORC processes using PC-SAFT

Schilling, Johannes; Tillmanns, Dominik; Lampe, Matthias; Hopp, Madlen; Groß, Joachim

doi:10.1016/j.egypro.2017.09.179

Cited by 8 publications

(4 citation statements)

References 28 publications

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“…The approach combines relaxation strategies with perturbed-chain SAFT (PC-SAFT), which is employed as the unified thermodynamic framework, to convert the original MINLP problems into nonlinear programming problems (NLPs). The approach extends our earlier work in which a similar optimization strategy was developed for continuous crystallization processes involving solvent recycle, − which was inspired by optimization approaches for processes involving CO 2 capture ,, and organic ranking cycles. − Even though equilibrium modeling and MINLP-based solvent and process optimization methods for individual unit operations are well documented, the possibility of extending state-of-the-art modeling and optimization methods to a process based on an integrated reactor–extractor–crystallizer sequence has not been explored systematically yet. The key advancements of the presented framework compared to prior work are (1) the capability to simultaneously consider chemical, liquid–liquid, solid–liquid, and vapor–liquid equilibria, (2) the use of electrolyte PC-SAFT (ePC-SAFT) as the unified thermodynamic model to account for the impact of ions, which may occur in synthetic reactions, (3) the use of multiple crystallization steps to give the flexibility to choose the optimal crystallization method and crystallizer configuration, and (4) a UNIFAC-based PC-SAFT pure component parameter estimation technique to model compounds for which little to no solubility data is available.…”

Section: Introductionmentioning

confidence: 91%

Simultaneous Solvent Selection and Process Design for Continuous Reaction–Extraction–Crystallization Systems

Mendis

Wang

Lakerveld

2022

Ind. Eng. Chem. Res.

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Solvent selection is a crucial decision in many high valueadded chemical manufacturing processes. Computational approaches for solvent selection may substantially reduce the experimental burden during early process development. Furthermore, the selection of optimal operating conditions is closely related to the solvent selection. Computational approaches for simultaneous solvent selection and process design need to balance various trade-offs between solvent-intensive unit operations, which is especially important for continuous processes. This work presents a computational framework involving a generalized thermodynamic framework based on the electrolyte perturbed-chain statistical associating fluid theory (ePC-SAFT) equation of state for the simultaneous selection of solvents and optimization of the operating conditions of continuous processes involving the common sequence of reaction−extraction− crystallization steps with possible recycling of solvents. A predictive activity coefficient model based on group contributions is used for the estimation of the PC-SAFT pure component parameters. The proposed framework is illustrated for the continuous manufacture of dalfampridine. The optimization problem can be solved successfully with a mixed-integer nonlinear programming relaxation strategy, followed by either continuous mapping or a branchand-bound approach for solvent identification. The computational tractability of the proposed computational framework indicates the good potential for applications to industrially relevant cases featuring similar thermodynamic equilibria and complexity.

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Section: Introductionmentioning

confidence: 91%

Simultaneous Solvent Selection and Process Design for Continuous Reaction–Extraction–Crystallization Systems

Mendis

Wang

Lakerveld

2022

Ind. Eng. Chem. Res.

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“…Furthermore, The PC‐SAFT model parameters all have a sound physical meaning which allows to set reasonable bounds on these parameters during optimization and to interpret results of a CoMT‐CAMD optimization in terms of properties of the optimal fluid. PC‐SAFT and the QSPR model for

c_{p}^{ig}

have successfully been applied in many CoMT‐CAMD studies to determine optimal working fluids, e.g., for organic Rankine cycles 9, 12, 13, 25–32 or CO 2 capture 33.…”

Section: Comt‐camd For Optimal Working Fluid Selectionmentioning

confidence: 99%

A Multi‐Criteria Study of Optimal Working Fluids for High Temperature Heat Pumps

Mairhofer

Stavrou

2022

Chemie Ingenieur Technik

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A bi-objective optimization with respect to coefficient of performance (COP) and volumetric heating capacity (VHC) is performed for a high temperature heat pump. For fixed temperature levels of the heat source and sink, the values for temperature in the evaporator and condenser as well as the degree of vapor super-heating and condensate sub-cooling are optimized. Constraints are placed on the minimal pressure in the evaporator, the maximal pressure in the condenser and the compressor discharge temperature. Results are presented for a one-stage and a two-stage heat pump cycle. Cyclobutane and several butene isomers are identified as working fluids with a good compromise between COP and VHC from a CoMT-CAMD approach based on PC-SAFT and a realistic model for the ideal gas heat capacity.

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“…Oyewunmi et al , presented a CAMD-ORC framework based on SAFT-γ Mie EoS to find a thermo-economic optimum for a simple ORC configuration. Bardow et al also used the CoMT-CAMD approach with PC-SAFT to find the thermo-economically optimal working fluid for a simple ORC, considering the purchased-equipment costs of the rotating equipment and heat exchanger.…”

Section: Introductionmentioning

confidence: 99%

Investigation of the Effect of the Regenerative Heat Exchanger on the Performance of Organic Rankine Cycles Using Perturbed Chain–Statistical Associating Fluid Theory Equation of State

Groniewsky

Wagner

2020

Ind. Eng. Chem. Res.

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In the following study, two of the most commonly used and analyzed organic Rankine cycles (ORC), one with a basic set and another one with a regenerative heat exchanger, are investigated at different temperature levels below 450 K. The work involved implementing the continuous-molecular targeting approach to computer-aided molecular design in an optimization procedure using thermodynamic modeling software for generating the different ORC configurations. After finding the optimal operating parameters and ideal working fluid for each temperature range with a genetic algorithm, the performances of the cycles are compared. The results show that the most frequently investigated setup when the cycle is extended with a regenerative heat exchanger is not necessarily superior over the basic ORC. Under certain conditions, the simpler and more affordable design could lead to higher performance. Therefore, a thorough examination requires the investigation of both topologies. Also, groups of substances that may become fourth-generation refrigerants in the future due to zero ODP and low GWP were also examined.

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Integrating working fluid design into the thermo-economic design of ORC processes using PC-SAFT

Cited by 8 publications

References 28 publications

Simultaneous Solvent Selection and Process Design for Continuous Reaction–Extraction–Crystallization Systems

Simultaneous Solvent Selection and Process Design for Continuous Reaction–Extraction–Crystallization Systems

A Multi‐Criteria Study of Optimal Working Fluids for High Temperature Heat Pumps

Investigation of the Effect of the Regenerative Heat Exchanger on the Performance of Organic Rankine Cycles Using Perturbed Chain–Statistical Associating Fluid Theory Equation of State

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