Monte Carlo simulation of mixed nonionic Brij surfactants in water

Abstract

Nonionic surfactants such as the Brij® series are important in the preparation of transdermal drug nanodelivery products using nanoemulsions because of their low toxicity and low irritancy. Here, Monte Carlo (MC) simulation was used to examine the physical behavior of the model deterministic system by using sampling procedures. Metropolis MC simulations were run on three mixtures of two different nonionic surfactants, Brij92 and Brij96, with different compositions in aqueous solution. The system was simulated in the canonical ensemble with constant temperature, volume and number of molecules. Hence, the acceptance ratio for single atom moves of the mixed surfactants increased as the concentration of surfactants increased from 0.494 to 0.591. The lowest total energy for the mixed surfactant systems was -99,039 kcal mol(-1) due to the interaction between all molecules in the system simulated. The physicochemical properties of models such as the radius of gyration and radial distribution function, were also determined. These observations indicate that the behavior and physicochemical of mixed surfactant and PKOEs nanoemulsion systems were described adequately during the simulation.

Recent exploration of nanoemulsions for drugs and cosmeceuticals delivery

“…An effective screening methodology for the appropriate choice of oils, surfactants, and cosurfactants assists in superior formulation for NEs with attractive properties. 14 Therefore, many important concerns should be considered including drug solubility in oil phase, where generally lipophilic drugs are more soluble in O/W NEs, while hydrophilic drugs are more soluble in W/O NEs; volume of formulation where low-molar-volume oils is preferable, 15 and surfactants' toxicity where nonionic surfactants are preferable for oral, parenteral, and transdermal preparations as they are comparatively less toxic than their ionic counterparts 16 ; moreover, surfactant's nature, where the hydrophilic-lipophilic balance (HLB) of the surfactant defines the emulsion type. For instance, a surfactant with an HLB value greater than 10 is required for O/W NE, offering minimum globule size.…”