Sustainable Process Intensification of Refrigerant Mixture Separation and Management: A Multiscale Material Screening and Process Design Approach

Monjur, Mohammed Sadaf; Iftakher, Ashfaq; Hasan, M. M. Faruque

doi:10.1016/b978-0-323-85159-6.50110-x

Cited by 3 publications

(2 citation statements)

References 7 publications

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“…The reason is that intensified equipment can perform multitasking by exploiting the synergy between multiple phenomena. Indicative examples of intensified equipment include task-integrated column [108][109][110], membrane reactor [111], reactive distillation column [112], dividing wall column [113], and extractive distillation [6,114]. To harness the synergy between multiple phenomena and to come up with novel process alternatives, one has to design a processing unit from the fundamental physicochemical level of a chemical process.…”

Section: Rigorous Modelsmentioning

confidence: 99%

An Overview of Computer‐aided Molecular and Process Design

Iftakher

Monjur

Hasan

2023

Chemie Ingenieur Technik

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Identifying sustainable chemical processes often depends on the choice of enabling materials that directly influence the overall performance. Matching property targets while incorporating adequate process knowledge is essential for optimal material selection. Multi-scale decisions need to be taken simultaneously to determine the optimal process configurations, operating conditions, and material structures. Integrating molecular to process scale decisions within an equation-oriented optimization framework leads to large-scale mixed-integer nonlinear programs (MINLP). Over the years, several solution approaches have been suggested to tackle this issue. Here, the current state-of-the-art in the field of computer-aided molecular and process design (CAMPD) is discussed and key challenges and open questions are highlighted that may stimulate future research.

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Section: Rigorous Modelsmentioning

confidence: 99%

An Overview of Computer‐aided Molecular and Process Design

Iftakher

Monjur

Hasan

2023

Chemie Ingenieur Technik

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“…In this sense, new F-gas legislation established a new paradigm in the RAC sector by including the term “reclamation”, defined as the reprocessing of a fluorinated greenhouse gas recovered during maintenance or prior to disposal, to match the equivalent performance of a virgin substance . At present, different technologies have been proposed for the separation of close-boiling and azeotropic refrigerant mixtures, such as membrane separation, − adsorption on porous materials, − or absorption-based extractive distillation processes. ,− This last application is where ionic liquids (ILs) have attracted the most attention because of their unique properties, among which their nonvolatility and the ability to solubilize large amounts of F-gases stand out, related to the objective of the present study. , …”

Section: Introductionmentioning

confidence: 99%

Understanding the Molecular Features Controlling the Solubility Differences of R-134a, R-1234ze(E), and R-1234yf in 1-Alkyl-3-methylimidazolium Tricyanomethanide Ionic Liquids

Asensio-Delgado

Viar

Pádua

et al. 2022

ACS Sustainable Chem. Eng.

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This work reports a study of the absorption of fluorinated refrigerant gases in ionic liquids (ILs) from a combined experimental and computational approach to gain insights into the solvation of these greenhouse gases. The results allow the selection of solvents for fluorinated gas recovery, based on molecular characteristics, and improve the recyclability of these high-valueadded compounds. The solubility of R-134a, R-1234yf, and R-1234ze(E) was measured experimentally in 1-alkyl-3-methylimidazolium tricyanomethanide ILs at 283.15−323.15 K and up to 5 bar to investigate the influence of the alkyl side chain length of the cations in the ILs. Molecular dynamics was used to study solvation environments around refrigerant molecules in terms of radial distribution functions, coordination numbers, and spatial distribution functions. Simulations were carried out with the recent CL&Pol polarizable force field for ILs, which includes polarization effects explicitly. The force field was validated against experimental solubility through free-energy perturbation calculations. The main effects influencing the solubility of fluorinated refrigerants in ILs result from interactions with the anions and with the cation head group alkyl chain, setting a basis for a rational selection and design of ILs for processes to recover and recycle refrigerants in a circular economy model.

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