Monte Carlo Models for Nanoparticle Formation in Two Microemulsion Systems

Abstract

The process of formation of nanoparticles obtained by mixing two micellized, aqueous solutions has been simulated using the Monte Carlo technique. The model includes the phenomena of finite reaction, nucleation, and growth via intermicellar exchange. This exploratory study examines the characteristic particle size distributions (PSDs) that result from using combinations of different initial reactant distributions (Poissonian and geometric) and different types of intermicellar exchange protocols (random, cooperative, and binomial). It is observed that the PSDs obtained using an initial Poissonian distribution of reactants and random exchange rules are similar to reported experimental results for CdS nanoparticles. The effect of exchange efficiency and reaction rate has also been studied. It is seen that a high exchange efficiency leads to relatively larger particle sizes. Also, a slow reaction rate has been shown to lead to the formation of larger nanoparticles.

Reduced discrete population balance model for precipitation of barium sulfate nanoparticles in non-ionic microemulsions

“…In literature, typical values for microemulsion processes are ranging between N crit = 2 (Jain and Mehra [30]) and N crit = 8 (Kumar et al [31]), but for bulk precipitation values N crit > 10 are given (Kashchiev and van Rosmalen [44]). To the best of our knowledge, so far N crit was never derived from the Gibbs-Thomson relation for microemulsion-assisted precipitation.…”

“…With respect to the last aspect, these models (see overview in [28]) can be classified into two groups, namely stochastic models [29][30][31][32][33][34][35][36][37] which comprehend stochastic population balance equations, Monte-Carlo simulation models, and deterministic models [10,15,19,[38][39][40] where the latter comprise population balance models, moment models and simple analytical solutions. The main difference between models of the two groups lies in the complexity which is taken into account to achieve a solution at reasonable computational effort.…”

Surfactant effects on the microstructures of Fe3O4 nanoparticles synthesized by microemulsion method

“…Among these synthesis methods, microemulsion method is a novel method for nanoparticles preparation and has been widely used to synthesize various kinds of nanomaterials in recent years, such as catalytic and magnetic materials [16,[19][20][21][22]. Microemulsions are thermodynamically stable dispersions of immiscible water phase and oil phase stabilized by the arrangement of surfactant and co-surfactant molecules at the interface [23].…”

Critical nucleus size effects on nanoparticle formation in microemulsions: A comparison study between experimental and simulation results

“…Because a lot of parameters enter into consideration, our group developed a Monte Carlo simulation procedure, which has been successfully applied to explain the experimental results for different reactions in microemulsions [13,[21][22][23][24]. Since our first simulations, different algorithms have been developed to study nanoparticle formation in microemulsions [14,[25][26][27]. The effect of critical nucleus number on final nanoparticle size was previously reported [14,26].…”