Diffusion of Small Molecules in Amorphous Polymers

Vezin, W R; Florence, Alexander T.

doi:10.1111/j.2042-7158.1977.tb11512.x

Cited by 6 publications

(4 citation statements)

References 2 publications

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“…In total, we located about 7800 polymer/solute diffusivity data points for over 1000 unique solutes, over 80 polymer chemistries, and more than 2500 polymer/solute combinations …”

Section: Resultsmentioning

confidence: 99%

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Robust estimates of solute diffusivity in polymers for predicting patient exposure to medical device leachables

Elder

Saylor

2023

Journal of Polymer Science

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Medical devices often include polymeric components, which contain additives or contaminants that may leach into patients and pose a health risk. Previously, we proposed a mass transport model that conservatively estimates the leaching kinetics and only requires the solute's diffusion coefficient in the polymer, , to be specified. Because determining experimentally is time‐consuming, we also parameterized empirical models to estimate worst‐case values using only the solute molecular weight, . These models were based on a modest database and were limited to 19 polymers and larger solutes ( g/mol). Here, we assemble a much larger database, which enables us to construct more accurate models using a robust statistical approach, expanding the coverage to 50 device‐relevant polymers and smaller solutes ( g/mol). Then, we demonstrate several applications of these bounds, including modeling the release kinetics. Finally, we observe an interesting phenomenon, a discontinuous drop in of up to 25,000× for solutes with g/mol in glassy polymers. Using molecular simulations and cheminformatics tools, we propose a novel definition of the effective diameter of free volume channels in polymers, and we show that solutes larger than this channel size diffuse much more slowly.

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“…In total, we located about 7800 polymer/solute diffusivity data points for over 1000 unique solutes, over 80 polymer chemistries, and more than 2500 polymer/solute combinations …”

Section: Resultsmentioning

confidence: 99%

“…We constructed a polymer/solute diffusivity database by conducting a literature search for diffusivity measurements of dilute solutes (<2 wt%) in non‐dilute polymers (i.e., not hydrogels or polymer solutions) at any temperature, for any solute, and using any experimental method …”

Section: Methodsmentioning

confidence: 99%

Robust estimates of solute diffusivity in polymers for predicting patient exposure to medical device leachables

Elder

Saylor

2023

Journal of Polymer Science

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“…(2) The concentration gradient varies only along a space coordinate direction and belongs to a one-dimensional diffusion case. (3) The diffusion process is governed by the Fick's second law [17,18].…”

Section: 'Cross-relaxation Effects' Model For the Water-induced Smementioning

confidence: 99%

“…Diffusion of small solvent molecules into polymers is generally ruled by Fick's second law [17,18]. Marquardt [19] and Ghobadi [20] have studied the diffusion of water, acetone, and ethanol into polyurethane SMP matrix, respectively.…”

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confidence: 99%

A ‘cross-relaxation effects’ model for dynamic exchange of water in amorphous polymer with thermochemical shape memory effect

Liu¹,

Lu²,

Li³

et al. 2019

J. Phys. D: Appl. Phys.

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Dynamic exchange of water has been shown to effectively trigger thermally responsive shape memory effect (SME) in shape memory polymer (SMP) at room temperature. However, the working mechanism of cross-relaxation effects, which are generated simultaneously from two stimulus fields of water and temperature, has not been understood. In this study, a 'cross-relaxation effect' model was formulated for describing water-induced relaxation, thermomechanical behavior and strain recovery of amorphous SMPs. Based on Maxwell's principle, the 'cross-relaxation effect' model was firstly proposed to quantitatively separate the effect of dynamic exchange of water on the thermochemical SME in SMP. Then the water-induced relaxation and strain recovery have been simulated and predicted using this model. Finally, experimental data were used to verify the proposed model, and the numerical results were found to fit well with the experimental ones. This 'cross-relaxation effect' model is expected to provide an effective tool for precise design and control of water-induced SME and shape memory behaviors by means of the dynamic exchange of water.

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Prediction of the mutual diffusion coefficient for controlled drug delivery devices

Kale

Garg

2012

Computers & Chemical Engineering

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Diffusion of Small Molecules in Amorphous Polymers

Cited by 6 publications

References 2 publications

Robust estimates of solute diffusivity in polymers for predicting patient exposure to medical device leachables

Robust estimates of solute diffusivity in polymers for predicting patient exposure to medical device leachables

A ‘cross-relaxation effects’ model for dynamic exchange of water in amorphous polymer with thermochemical shape memory effect

Prediction of the mutual diffusion coefficient for controlled drug delivery devices

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