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Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

ABSTRACT: The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter.

SUBMITTER: Donovan P

PROVIDER: S-EPMC4701423 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature

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Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

Donovan Preston P Chehreghanianzabi Yasaman Y Rathinam Muruhan M Zustiak Silviya Petrova SP

PloS one 20160105 1

The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or ...[more]

PMID: 26731550

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Project description:BACKGROUND AND OBJECTIVES:The inflammation-driven increase in peritoneal solute transport rate that occurs during long-term peritoneal dialysis is associated with higher mortality, hospitalization, and encapsulating peritoneal sclerosis. Because biocompatible solutions were developed to mitigate these effects, we examined the association with their use and longitudinal peritoneal solute transport rate. DESIGN, SETTING, PARTICIPANTS, & MEASUREMENTS:We analyzed subjects from the multinational prospective Global Fluid Study with three or more peritoneal solute transport rate measurements >2 months from the start of peritoneal dialysis. Follow-up was for 7.5 years (median, 2.3 years; interquartile range, 1.8-3.6) in biocompatible solutions and 12.8 years (median, 3.2 years; interquartile range, 1.9-4.3) for standard solutions. Using a random intercept/slopes multilevel model, we examined the association of patients using biocompatible solutions and peritoneal solute transport rate over time, adjusting for center effects, dialysate dextrose concentration, baseline dialysate IL-6 concentration, icodextrin use, residual kidney function, and peritonitis. RESULTS:Of 366 patients, the 71 receiving biocompatible solutions throughout their time on peritoneal dialysis had a mean adjusted dialysate-to-plasma creatinine ratio of 0.67 compared with 0.72 for standard solutions (P=0.02). With duration of treatment, there was a continuous increase in peritoneal solute transport rate in patients using standard solutions (range, 2 months to 4 years). In contrast, patients using biocompatible solutions had peritoneal solute transport rates that plateaued after 2 years of therapy. These changes in peritoneal solute transport rate were independent of baseline inflammation and time-varying predictors of faster peritoneal solute transport rate. In patients suffering episodes of peritonitis while using standard solutions, there was an associated increase in peritoneal solute transport rate of 0.020 (95% confidence interval, 0.01 to 0.03) per episode, whereas in patients using biocompatible solutions, there was no change in this parameter (-0.014; 95% confidence interval, -0.03 to <0.01). CONCLUSIONS:These data suggest that a different temporal pattern in changes in peritoneal solute transport rate occurs during the course of peritoneal dialysis according to solution type and that patients using biocompatible solutions may avoid the increase in solute transport associated with peritonitis.

Dataset Information

Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

Publications

Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

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