A framework to predict and experimentally evaluate polymer-solute thermodynamic affinity for two-phase partitioning bioreactor (TPPB) applications

Bacon, Stuart L.; Parent, J. Scott

doi:10.1002/jctb.4348

Cited by 21 publications

(23 citation statements)

References 38 publications

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“…Partition coefficients (PC) can be predicted for systems only at thermodynamic equilibrium, for which the PC has be defined as

PC = \frac{{normalw}_{normali}^{poly}}{{normalw}_{normali}^{aq}} = \frac{Ω_{normali}^{aq}}{Ω_{normali}^{poly}}

…”

Section: Methodsmentioning

confidence: 99%

“…In this study, the non‐random two liquid (NRTL) model was selected to estimate aqueous phase activity coefficients (

Ω_{normali}^{aq}

) at experimental conditions using parameters provided by the Dortmund Data Bank. As described in our previous work, polymer phase activity coefficients (

Ω_{normali}^{poly}

) were predicted using the Flory–Huggins solution theory in conjunction with Hildebrand solubility parameters (FH‐Hildebrand), Hansen solubility parameters (FH‐HSP), or using UNIFAC‐vdW‐FV . Water absorption was accounted for in the UNIFAC‐vdW‐FV model by setting the polymer phase water weight fraction to the value determined from experimental data.…”

Section: Methodsmentioning

confidence: 99%

“…Water absorption was accounted for in the UNIFAC‐vdW‐FV model by setting the polymer phase water weight fraction to the value determined from experimental data. The adjustable parameters in the FH‐HSP model was set to α = 1 and for FH‐Hildebrand β = 0.34 …”

Section: Methodsmentioning

confidence: 99%

“…Selecting a polymer for a TPPB process requires consideration of many of the same factors important in other separation processes such as pervaporation, perstraction, and vapor permeation, as well as food packaging applications and protective clothing design . These aspects include (1) polymer‐solute thermodynamic affinity, (2) degree of crystallinity ( w c ), and (3) polymer glass transition temperature ( T g ) . In the case of TPPBs, these considerations will determine the rate and extent to which a toxic solute will be absorbed/sequestered in the polymer phase, thereby reducing its inhibitory effects.…”

Section: Introductionmentioning

confidence: 99%

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Selecting polymers for two‐phase partitioning bioreactors (TPPBs): Consideration of thermodynamic affinity, crystallinity, and glass transition temperature

Bacon

Peterson

Parent

2015

Biotechnology Progress

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Two-phase partitioning bioreactor technology involves the use of a secondary immiscible phase to lower the concentration of cytotoxic solutes in the fermentation broth to subinhibitory levels. Although polymeric absorbents have attracted recent interest due to their low cost and biocompatibility, material selection requires the consideration of properties beyond those of small molecule absorbents (i.e., immiscible organic solvents). These include a polymer's (1) thermodynamic affinity for the target compound, (2) degree of crystallinity (wc ), and (3) glass transition temperature (Tg ). We have examined the capability of three thermodynamic models to predict the partition coefficient (PC) for n-butyric acid, a fermentation product, in 15 polymers. Whereas PC predictions for amorphous materials had an average absolute deviation (AAD) of ≥16%, predictions for semicrystalline polymers were less accurate (AAD ≥ 30%). Prediction errors were associated with uncertainties in determining the degree of crystallinity within a polymer and the effect of absorbed water on n-butyric acid partitioning. Further complications were found to arise for semicrystalline polymers, wherein strongly interacting solutes increased the polymer's absorptive capacity by actually dissolving the crystalline fraction. Finally, we determined that diffusion limitations may occur for polymers operating near their Tg , and that the Tg can be reduced by plasticization by water and/or solute. This study has demonstrated the impact of basic material properties that affects the performance of polymers as sequestering phases in TPPBs, and reflects the additional complexity of polymers that must be taken into account in material selection.

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“…Partition coefficients (PC) can be predicted for systems only at thermodynamic equilibrium, for which the PC has be defined as

PC = \frac{{normalw}_{normali}^{poly}}{{normalw}_{normali}^{aq}} = \frac{Ω_{normali}^{aq}}{Ω_{normali}^{poly}}

…”

Section: Methodsmentioning

confidence: 99%

“…In this study, the non‐random two liquid (NRTL) model was selected to estimate aqueous phase activity coefficients (

Ω_{normali}^{aq}

) at experimental conditions using parameters provided by the Dortmund Data Bank. As described in our previous work, polymer phase activity coefficients (

Ω_{normali}^{poly}

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Selecting polymers for two‐phase partitioning bioreactors (TPPBs): Consideration of thermodynamic affinity, crystallinity, and glass transition temperature

Bacon

Peterson

Parent

2015

Biotechnology Progress

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“…Instead of simply using non‐aqueous phases that are ‘on hand’ in the laboratory and testing them for their efficacy, a more scientific and rational selection strategy is highly preferable. Different selection approaches have been applied for a variety of ISPR/TPPB bioprocesses in the past, either based on the assessment of the sequestering phase's safety, or based on the evaluation of thermodynamic affinity between the target compound and the sequestering phase . In this latter instance, thermodynamic first‐principles methods such as UNIFAC and Hansen or Hildebrand Solubility Parameters have been used to predict phase equilibria in multiphasic systems.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic affinity‐based considerations for the rational selection of biphasic systems for microbial flavor and fragrance production

Priebe

2018

J of Chemical Tech & Biotech

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BACKGROUND Flavor and fragrance (F&F) compounds are increasingly produced by biotechnological instead of chemical means, as this allows them to be labeled natural additives. However, since most F&F compounds exhibit cytotoxicity towards common microbiological production hosts, in situ product removal strategies using two‐phase partitioning bioreactors are desirable, making the rational selection of effective non‐aqueous phases a crucial step. Here, thermodynamic first‐principles methods and the experimental determination of partition coefficients were used to differentiate between sequestering phases with high and low thermodynamic affinity towards 17 important F&F compounds. RESULTS The approach was highly successful, enabling identification of outstanding extractants for several F&F compounds. Moreover, it was shown that certain solvent classes (e.g. long‐chained alcohols and a variety of esters) function as efficient sequestering phases across all classes of target F&F compounds, whereas other solvent types (such as alkanes), and the liquid polymer silicone oil exhibit poor partitioning behavior. Finally, the tested absorptive solid polymers generally did not constitute effective sequestering phases for the target compounds, due to high fractions of hard/crystalline segments, however, this suggests that designing polymers with a higher proportion of soft segment could lead to enhanced sorptive capacity. CONCLUSIONS This study is the first in the current literature to systematically analyze sequestering phase choices for important F&F compounds and can serve as a guide for researchers working on biphasic microbial F&F production. © 2017 Society of Chemical Industry

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Polymeric ionic liquid absorbents for n‐butanol recovery from aqueous solution

Biro

Parent

2022

AIChE Journal

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A wide‐ranging study of imidazolium‐based polymeric ionic liquids (PILs) as absorbents in two‐phase partitioning bioreactor applications is presented, with a particular focus on the removal of n‐butanol from dilute aqueous solutions. The study begins with a description of the synthesis and phase transition temperatures of poly(1‐vinyl‐3‐alkylimidazolium) bromides bearing alkyl groups of different lengths, architecture, and composition, as well as analogs bearing various inorganic and carboxylate anions. Knowledge of polymer structure is used to generate insight into the solute affinity of each PIL, as quantified by the measurements of n‐butanol partition coefficient (PCBuOH) and n‐butanol/water selectivity (αb/w). These equilibrium experiments are extended to create a complete P[(VC12−linIm)(Br)]/n‐BuOH/water ternary phase diagram that is used to propose a streamlined n‐butanol recovery process.

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A framework to predict and experimentally evaluate polymer-solute thermodynamic affinity for two-phase partitioning bioreactor (TPPB) applications

Cited by 21 publications

References 38 publications

Selecting polymers for two‐phase partitioning bioreactors (TPPBs): Consideration of thermodynamic affinity, crystallinity, and glass transition temperature

Selecting polymers for two‐phase partitioning bioreactors (TPPBs): Consideration of thermodynamic affinity, crystallinity, and glass transition temperature

Thermodynamic affinity‐based considerations for the rational selection of biphasic systems for microbial flavor and fragrance production

Polymeric ionic liquid absorbents for n‐butanol recovery from aqueous solution

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