Computer-Aided Molecular Design: Fundamentals, Methods, and Applications

Παπαδόπουλος, Αθανάσιος Ι.; Tsivintzelis, Ioannis; Linke, Patrick; Seferlis, Panos

doi:10.1016/b978-0-12-409547-2.14342-2

Cited by 33 publications

(34 citation statements)

References 414 publications

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“…The most efficient processes thus require the optimal combination of process settings, molecule, and flowsheet configuration. The problem of the selection of process, molecule, and process flowsheet occurs, for example, for separation, reaction, or heat transformation processes . In this work, we exemplify the design of processes, molecules, and process flowsheets for the design of a heat transformation process, the organic Rankine cycle (ORC).…”

Section: Introductionmentioning

confidence: 99%

“…The problem of the selection of process, molecule, and process flowsheet occurs, for example, for separation, reaction, or heat transformation processes. 1 In this work, we exemplify the design of processes, molecules, and process flowsheets for the design of a heat transformation process, the organic Rankine cycle (ORC). ORCs transform low-and medium-temperature heat into electrical power.…”

Section: Introductionmentioning

confidence: 99%

“…CAMD formulations allow for the in silico design of molecular structures based on discrete functional groups. 14 The discrete molecular structure makes the integrated design problem a challenging mixedinteger nonlinear programming (MINLP) problem (for a recent review see Papadopoulos et al 1 ). In literature, frameworks for integrated design based on CAMD have been developed, for example, for the design of working fluids for ORCs, [15][16][17][18][19][20][21][22][23] refrigerants for heat pumps, 24,25 mixtures, 25,26 solvents for absorption processes, [27][28][29][30][31][32][33] extraction processes, 34,35 or reactions.…”

Section: Introductionmentioning

confidence: 99%

“…However, such an integrated design of process, molecule, and flowsheet configuration is still rarely investigated in literature. 1 Current integrated design methods still lack a consistent thermodynamic model with strong predictive power for both equilibrium and transport properties. Furthermore, a generic solution method solely based on a standard engineering tool is still missing, which would allow for an easy application of the whole integrated design.…”

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: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

2020

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“…Computer-aided technology offers a favorable route to make use of experimental know-how and guide analysis for novel and efficient technologies that allow a fast, cost-effective, and automated evaluation of a great number of characteristics that may lead to highly efficient machinery. Experimentally obtained results to formulate the mathematical representations are used either in computer simulation or optimization in further experiments to verify the results and the optimization [10]. In this manner, computer-aided technologies play a significant role in the field of solid biofuel technologies.…”

Section: Introductionmentioning

confidence: 99%

Design Proposal of a Prototype for Sawdust Pellet Manufacturing through Simulation

Paredes-Rojas

Miguel

Vela

et al. 2020

Advances in Materials Science and Engineering

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Mexican industry generates tons of organic wastes that are not used and cause social, environmental, and health problems. The main organic residue which is generated during wood production is the sawdust (biomass). In order to reduce the problems generated by its waste, a prototype to manufacture biofuel pellets was designed by considering a flat die pelletizing machine according to the standard EN 14961-2. The machine design consists of stainless steel 304 and carbon steel to produce pellets of 6 mm and 30 mm in diameter and length, respectively, at 50–100 rpm. The matrix types proposed were radial, spiral, and hexagonal. In order to be constructed quickly, the design is standardized. Results from finite-element analysis indicate that it is possible to manufacture pellets from 50 to 1000 PSI (344.7 kPa to 6894.7 kPa) with this design complying with the standard.

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