Dataset Information

Dissipative Particle Dynamics Investigation of the Transport of Salicylic Acid through a Simulated In Vitro Skin Permeation Model.

ABSTRACT: Permeation models are often used to determine diffusion properties of a drug through a membrane as it is released from a delivery system. In order to circumvent problematic in vivo studies, diffusion studies can be performed in vitro, using (semi-)synthetic membranes. In this study salicylic acid permeation was studied, employing a nitrocellulose membrane. Both saturated and unsaturated salicylic acid solutions were studied. Additionally, the transport of salicylic acid through the nitrocellulose membrane was simulated by computational modelling. Experimental observations could be explained by the transport mechanism that was revealed by dissipative particle dynamics (DPD) simulations. The DPD model was developed with the aid of atomistic scale molecular dynamics (AA-MD). The choice of a suitable model membrane can therefore, be predicted by AA-MD and DPD simulations. Additionally, the difference in the magnitude of release from saturated and unsaturated salicylic acid and solutions could also be observed with DPD. Moreover, computational studies can reveal hidden variables such as membrane-permeant interaction that cannot be measured experimentally. A recommendation is made for the development of future model permeation membranes is to incorporate computational modelling to aid the choice of model.

SUBMITTER: Otto DP

PROVIDER: S-EPMC6316323 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

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Dissipative Particle Dynamics Investigation of the Transport of Salicylic Acid through a Simulated In Vitro Skin Permeation Model.

Otto Daniel P DP Combrinck Johann J Otto Anja A Tiedt Louwrens R LR de Villiers Melgardt M MM

Pharmaceuticals (Basel, Switzerland) 20181205 4

Permeation models are often used to determine diffusion properties of a drug through a membrane as it is released from a delivery system. In order to circumvent problematic in vivo studies, diffusion studies can be performed in vitro, using (semi-)synthetic membranes. In this study salicylic acid permeation was studied, employing a nitrocellulose membrane. Both saturated and unsaturated salicylic acid solutions were studied. Additionally, the transport of salicylic acid through the nitrocellulos ...[more]

PMID: 30563088

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Project description:Enhanced oil processing aims to retrieve petroleum fluids from depleted reservoirs after traditional processing. Hydrogels and polymeric macromolecules are considered effective displacing agents in oil reservoirs. In the current work, the authors used hydrophilic hydrogels based on poly(ethylene glycol)/poly(propylene glycol) (PEG/PPG) surfmers for oil displacement processes. Statistical modeling of the rheological properties at 80 °C for the two hydrogels indicates that the viscosity-shearing profile obeys the power-law model. Also, shear stress scanning follows the Herschel-Bulkley and the Bingham plastic models. The two hydrogels exhibit an initial yield stress owing to the formation of a three-dimensional (3D) structure at zero shearings. Furthermore, PEG and PPG hydrogels can retain the viscosity after a shear rate of 64.68 S-1. On the scale of surface activity, the two hydrogels exhibit higher surface areas (A m) of 0.1088 and 0.1058 nm2 and lower surface excess concentrations (Γm) of 1.529 and 1.567 × 1010 mol/cm2, respectively. A molecular dynamics (MD) simulation was conducted to explore the Flory-Huggins chi parameter, the solubility parameter, and the cohesive energy density. The results indicate a negative magnitude of chi parameter (χ ij ) for water and salt, which indicates that the two hydrogels have a good tendency toward saline formation water in the underground petroleum reservoir. Furthermore, the dissipative particle dynamics (DPD) was performed on a mesoscale to investigate the interfacial tension, the radius of gyration, the concentration profile, and the radial distribution function. The increased radius of gyration (R g) confirms that the two hydrogels are more overextended and can align perpendicularly toward the water/oil boundary. Experimental displacement was operated on a linear sandpack model using different slug concentrations. The oil recovery factor, the water-cut, and the differential pressure data during the flooding process were estimated as a function of the injected pore volume. The obtained results show that the oil recovery factor reaches 72 and 88% in the cases of PEG and PPG hydrogels at 80 °C with concentrations of 1.0 and 1.5 g/L, which reveals that both hydrogels are effective enhanced oil recovery (EOR) agents for the depleted reservoirs. This study establishes a new route that employs MD and DPD simulation in the field of enhanced oil recovery and the petroleum industry.

Dataset Information

Dissipative Particle Dynamics Investigation of the Transport of Salicylic Acid through a Simulated In Vitro Skin Permeation Model.

Publications

Dissipative Particle Dynamics Investigation of the Transport of Salicylic Acid through a Simulated In Vitro Skin Permeation Model.

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