Effect of different good solvents in flash nano-precipitation via multi-scale population balance modeling-CFD coupling approach

Lavino, Alessio D.; Ferrari, Marco; Barresi, Antonello

doi:10.1016/j.ces.2021.116833

Cited by 12 publications

(6 citation statements)

References 43 publications

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“…Each inlet stream is divided into 3 substreams in 120 μm wide microchannels, followed by the convergence of the 6 substreams to a single, 300 μm wide pinhole. We selected two very different approaches to quantify the mixing speeds in these systems: modeling using computational fluid dynamics (CFD) , and indirect measurements using competitive reactions.…”

Section: Resultsmentioning

confidence: 99%

“…In consequence, the mixing parameters were strongly improved, from dropwise addition to the use of specifically designed mixers using collision of flows or herringbone mixers. ,− In these cases, it has been observed that improved mixing leads in general to smaller NPs with narrower size distributions. , Related to this are various parameters that indirectly influence the kinetics of particle formation. Among these are the concentration of polymer and load , and the organic solvent used. , While the former influences the diffusion distances, the latter influences the limit of solubility of the polymer in the water–solvent mixture.…”

Section: Introductionmentioning

confidence: 99%

“…Among these are the concentration of polymer and load 11,12 and the organic solvent used. 13,14 While the former influences the diffusion distances, the latter influences the limit of solubility of the polymer in the water−solvent mixture.…”

Section: ■ Introductionmentioning

confidence: 99%

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Mixing versus Polymer Chemistry in the Synthesis of Loaded Polymer Nanoparticles through Nanoprecipitation

Combes,

Rieb,

Haye

et al. 2023

Langmuir

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Polymer nanoparticles (NPs) loaded with drugs and contrast agents have become key tools in the advancement of nanomedicine, requiring robust technologies for their synthesis. Nanoprecipitation is a particularly interesting technique for the assembly of loaded polymer NPs, which is well-known to proceed under kinetic control, with a strong influence of the assembly conditions. On the other hand, the nature of the used polymer also influences the outcome of nanoprecipitation. Here, we investigated systematically the relative effects of mixing of the organic and aqueous phases and polymer chemistry on the formation of polymer nanocarriers. For this, two mixing schemes, manual mixing and microfluidic mixing using an impact-jet micromixer, were first evaluated, showing mixing times of several tens of milliseconds and a few milliseconds, respectively. Copolymers of ethyl methacrylate with charged and hydrophilic groups and different polyesters (poly(D-L-lactide-co-glycolide) and poly(lactic acid)) were combined with a fluorescent dye salt and tested for particle assembly using these "slow" and "fast" mixing methods. Our results showed that in the case of the most hydrophobic polymers, the speed of mixing had no significant influence on the size and loading of the formed NPs. In contrast, in the case of less hydrophobic polymers, faster mixing led to smaller NPs with better encapsulation. The switch between mixing and polymer-controlled assembly was directly correlated to the solubility limit of the polymers in acetonitrile−water mixtures, with a critical point for solubility limits between 15 and 20 vol % of water. Our results provide simple guidelines on how to evaluate the possible influence of polymer chemistry and mixing on the formation of loaded NPs, opening the way to fine-tune their properties and optimize their large-scale production.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Mixing versus Polymer Chemistry in the Synthesis of Loaded Polymer Nanoparticles through Nanoprecipitation

Combes,

Rieb,

Haye

et al. 2023

Langmuir

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“…In order to obtain the solution of the PBE, different methods can be employed for different industrial applications. [1][2][3] The quadrature-based moments method (QBMM) accurately captures the dynamics of the particle size distribution while reducing computational complexity compared to other methods, attracting more attention. 4 The most popular QBMM is the quadrature method of moments (QMOM), [5][6][7][8] whereas it is worth mentioning that other moment methods exist beyond QBMM, as, for example, the Taylorseries expansion method of moment (TEMOM).…”

Section: Introductionmentioning

confidence: 99%

Numerical treatments for large eddy simulations of liquid–liquid dispersions via population balance equation

2023

Physics of Fluids

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In this work, we employ the two-fluid model under the large eddy simulations (LES) framework to investigate liquid–liquid dispersions in stirred tanks. The population balance equation was solved by the one primary and one secondary particle method, which was proven as identical as one-node quadrature method of moments. First, Aiyer's break-age kernel was investigated for its capability in the context of chemical stirred tank applications [Aiyer et al., “A population balance model for large eddy simulation of polydisperse droplet evolution,” J. Fluid Mech. 878, 700–739 (2019)]. Second, two new methods were proposed to handle the consistency problem and boundedness problem. These numerical problems were shown in our previous studies but had never been discussed in detail. Three test cases were launched, and results showed that our implementation ensures the moments' boundedness. The inconsistency problem was also treated properly. The predicted diameter also agrees well with experiments. Meanwhile, the phase segregation problem as observed in the unsteady Reynolds-Averaged Navier–Stokes simulations disappeared when a LES turbulence model was employed.

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“…1,2 Computer modeling techniques can greatly enhance the comprehension of the way the molecules organize themselves in a liquid. [11][12][13][14] Molecular simulations can provide valuable insight into the relationship between molecular properties and structural organization that are relevant for a better understanding of the behavior of food emulsions, including the miscibility/immiscibility of liquids, the formation of surfactant micelles, the adsorption and displacement of emulsifiers at interfaces, the transport of nonpolar molecules through aqueous phases, the conformation and flexibility of biopolymers in solution, polymer interactions, and the formation of gels. [15][16][17][18][19][20][21][22][23][24] The first step in a molecular simulation is to define the characteristics of the molecules involved (e.g., size, shape, flexibility, and polarity) and the nature of the intermolecular pair potentials that act between them, making a number of simplifying assumptions as a compromise between the model reliability and a reasonable computational time.…”

Section: Introductionmentioning

confidence: 99%

Molecular modeling of the interface of an egg yolk protein-based emulsion

et al. 2022

Self Cite

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Many food emulsions are stabilized by functional egg yolk biomolecules, which act as surfactants at the oil/water interface. Detailed experimental studies on egg yolk emulsifying properties have been largely hindered due to the difficulty in isolating individual chemical species. Therefore, this work presents a molecular model of an oil/water interfacial system where the emulsifier is one of the most surface-active proteins from the egg yolk low-density lipoproteins (LDL), the so-called Apovitellenin I. Dissipative Particle Dynamics (DPD) was here adopted in order to simulate large systems over long time-scales, when compared with full-atom molecular dynamics (MD). Instead of a manual assignment of the DPD simulation parameters, a fullyautomated coarse-graining procedure was employed. The molecular interactions used in the DPD system were determined by means of a parameter calibration based on matching structural data from atomistic Molecular Dynamics (MD) simulations.Despite of the little availability of experimental data, the model was designed to test the most relevant physical properties of the protein investigated. Protein structural and dynamics properties obtained via MD and DPD were compared highlighting advantages and limits of each molecular technique. Promising results were achieved from DPD simulations of the oil/water interface. The proposed model was able to properly describe the protein surfactant behavior in terms of interfacial tension decrease at increasing protein surface concentration. Moreover, the adsorption time of a free protein molecule was estimated and, finally, an LDL-like particle adsorption mechanism was qualitatively reproduced.

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Effect of different good solvents in flash nano-precipitation via multi-scale population balance modeling-CFD coupling approach

Cited by 12 publications

References 43 publications

Mixing versus Polymer Chemistry in the Synthesis of Loaded Polymer Nanoparticles through Nanoprecipitation

Mixing versus Polymer Chemistry in the Synthesis of Loaded Polymer Nanoparticles through Nanoprecipitation

Numerical treatments for large eddy simulations of liquid–liquid dispersions via population balance equation

Molecular modeling of the interface of an egg yolk protein-based emulsion

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