Abstract
The selection of suitable solvents for selective extraction is a challenging task due to expensive experimental studies and heavy reliance on heuristics which introduce errors and biased judgements. The development of computer-aided molecular design (CAMD) has facilitated the search for novel solvents by providing an efficient and systematic computational approach. In this work, a novel CAMD framework for the selection of most suitable solvents or solvent mixtures by quantifying thermodynamics and sustainability aspects has been developed. The overall solvent design methodology can be described via a multi-level approach. The first level involves the prescreening of molecular blocks by introducing a solubility model to identify the promising functional groups. The second level includes the implementation of a rigorous model to determine potential solvents based on phase equilibrium information such as selectivity and capacity. Finally, the third level incorporates safety and health parameters in the formulation of a multi-objective optimization problem. Here, a modified fuzzy algorithm is developed to address the trade-off between thermodynamic and safety and health properties. In cases where the selectivity and capacity show antagonistic behaviour, solvent mixture design is introduced to improve the extraction performance. The developed CAMD framework is illustrated through a case study on the extraction of 1,2-dichloroethane from cyclohexane.
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Abbreviations
- CAMD:
-
computer-aided molecular design
- EHS:
-
environment, health and safety
- Ex:
-
explosiveness
- FAHP:
-
fuzzy analytic hierarchy process
- FP:
-
flash point
- GC:
-
group contribution
- G T :
-
total number of molecular groups selected
- I :
-
binary integer variable in disjunctive programming
- I Ex :
-
explosiveness sub-index
- I FP :
-
flammability sub-index
- \( {I}_{{\mathrm{LD}}_{50}} \) :
-
acute toxicity sub-index
- I PEL :
-
exposure limit sub-index
- I SHI :
-
total penalty score of a solvent or solvent mixture
- I η :
-
viscosity sub-index
- IOHI:
-
Inherent Occupational Health Index
- ISI:
-
Inherent Safety Index
- LD50 :
-
acute toxicity
- LEL:
-
lower explosion limit
- N i :
-
number of occurrence of molecular group i
- N lb :
-
lower bound of the total number of groups in a molecule
- N T :
-
total number of groups in a molecule
- N ub :
-
upper bound of the total number of groups in a molecule
- P :
-
property value
- P i :
-
property value of target property i
- p L :
-
lower bound of property value
- \( {p}_{\mathrm{lb}}^i \) :
-
lower bound value of target property i
- p U :
-
upper bound of property value
- \( {p}_{\mathrm{ub}}^i \) :
-
upper bound value of target property i
- PEL:
-
permissible exposure limit
- PIIS:
-
Prototype Index for Inherent Safety
- PRHI:
-
Process Route Healthiness Index
- Sa ij :
-
selectivity
- Sa ij,mix :
-
selectivity of solvent mixture for component i over component j
- Sp i :
-
solvent power
- Sp i,mix :
-
solvent power of solvent mixture for the extracted component i
- T b :
-
normal boiling point
- T m :
-
melting point
- UEL:
-
upper explosion limit
- v i :
-
valency of molecular group i
- V solvent :
-
molar volume of solvent
- x i :
-
mole fraction of solvent i in the mixture
- δ solute :
-
Hildebrand solubility parameter of solute
- δ solvent :
-
Hildebrand solubility parameter of solvent
- η :
-
viscosity
- γ i :
-
activity coefficient of solvent i in the mixture
- \( {\gamma}_{i.\mathrm{s}}^{\infty } \) :
-
activity coefficient of the extracted compound i at infinite dilution in the solvent
- λ p :
-
degree of satisfaction of target property
- ω :
-
a measure of the nonideality of solution
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Acknowledgements
The authors would like to express sincere gratitude to the Ministry of Higher Education in Malaysia for the realization of this research project under the Grant FRGS/1/2019/TK02/UNIM/02/1.
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Lee, V., Ten, J.Y., Hassim, M.H. et al. Design of Solvent Mixtures for Selective Extraction by Quantifying Thermodynamic and Sustainability Aspects. Process Integr Optim Sustain 4, 297–308 (2020). https://doi.org/10.1007/s41660-020-00119-6
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DOI: https://doi.org/10.1007/s41660-020-00119-6