Fractal properties of biophysical models of pericellular brushes can be used to differentiate between cancerous and normal cervical epithelial cells.

Fractal behavior is found on the topographies of pericellular brushes on the surfaces of model healthy and cancerous cells, using dissipative particle dynamics models and simulations. The influence of brush composition, chain stiffness and solvent quality on the fractal dimension is studied in detail. Since fractal dimension alone cannot guarantee that the brushes possess fractal properties, their lacunarity was obtained also, which is a measure of the space filling capability of fractal objects.

Mesoscopic Modeling of the Encapsulation of Capsaicin by Lecithin/Chitosan Liposomal Nanoparticles.

The transport of hydrophobic drugs in the human body exhibits complications due to the low solubility of these compounds. With the purpose of enhancing the bioavailability and biodistribution of such drugs, recent studies have reported the use of amphiphilic molecules, such as phospholipids, for the synthesis of nanoparticles or nanocapsules. Given that phospholipids can self-assemble in liposomes or micellar structures, they are ideal candidates to function as vehicles of hydrophobic molecules.

Desorption of hydrocarbon chains by association with ionic and nonionic surfactants under flow as a mechanism for enhanced oil recovery.

The need to extract oil from wells where it is embedded on the surfaces of rocks has led to the development of new and improved enhanced oil recovery techniques. One of those is the injection of surfactants with water vapor, which promotes desorption of oil that can then be extracted using pumps, as the surfactants encapsulate the oil in foams. However, the mechanisms that lead to the optimal desorption of oil and the best type of surfactants to carry out desorption are not well known yet, which warrants the need to carry out basic research on this topic.

Electrostatics in dissipative particle dynamics using Ewald sums with point charges.

A proper treatment of electrostatic interactions is crucial for the accurate calculation of forces in computer simulations. Electrostatic interactions are typically modeled using Ewald-based methods, which have become some of the cornerstones upon which many other methods for the numerical computation of electrostatic interactions are based. However, their use with charge distributions rather than point charges requires the inclusion of ansatz for the solutions of the Poisson equation, since there is no exact solution known for smeared out charges.

Mesoscopic modeling of structural and thermodynamic properties of fluids confined by rough surfaces.

The interfacial and structural properties of fluids confined by surfaces of different geometries are studied at the mesoscopic scale using dissipative particle dynamics simulations in the grand canonical ensemble. The structure of the surfaces is modeled by a simple function, which allows us to simulate readily different types of surfaces through the choice of three parameters only. The fluids we have modeled are confined either by two smooth surfaces or by symmetrically and asymmetrically structured walls.

Solvation force induced by short range, exact dissipative particle dynamics effective surfaces on a simple fluid and on polymer brushes.

The thermodynamic properties of a simple fluid confined by effective wall forces are calculated using Monte Carlo simulations in the grand canonical ensemble. The solvation force produced by polymer brushes of two different lengths is obtained also. For the particular type of model interactions used, known as the dissipative particle dynamics method, we find that it is possible to obtain an exact, simple expression for the effective force induced by a planar wall composed of identical particles that interact with those in the fluid.

Finite-size effects in dissipative particle dynamics simulations.

We have performed dissipative particle dynamics (DPD) simulations to evaluate the effect that finite size of transversal area has on stress anisotropy and interfacial tension. The simulations were carried out in one phase and two phases in parallelepiped cells. In one-phase simulations there is no finite-size effect on stress anisotropy when the simulation is performed using repulsive forces.

Computer simulations of surfactant monolayers at solid walls.

A series of molecular dynamics simulations to study the structure of a surfactant monolayer near real surfaces was carried out. A comparison of two different surfaces, TiO2 and SiO2, with the same monolayer was performed. Moreover, each surface was modeled by two different approaches, the first model considers the complete structure of a TiO2 (or SiO2) wall, whereas the second model is a continuous solid wall with an effective potential.