Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes.

We report results of a molecular dynamics simulation study of the effect of one general anesthetic, halothane, on some properties of mixed DPPC/DPPE phospholipid membranes. This is a suitable model for the study of simple, two-phospholipid membrane systems. From the simulation runs, we determined several membrane properties for five different molecular proportions of DPPC/DPPE. The effect of halothane on the studied membrane properties (area per lipid molecule, density of membrane, order parameter, etc.) was rather small. The distribution of halothane is not uniform through the bilayer thickness. Instead, there is a maximum of anesthetic concentration around 1.2 nm from the center of the membrane. The anesthetic molecule is located close to the phospholipid headgroups. The position of the halothane density maximum depends slightly on the DPPC/DPPE molar proportion. Snapshots taken over the plane of the membrane, as well as calculated two-dimensional radial distribution functions show that the anesthetic has no preference for either phospholipid (DPPC or DPPE). Our results indicate that this anesthetic molecule has only small effects on DPPC/DPPE mixed membranes. In addition, halothane displays no preferential location around DPPC or DPPE. This is probably due to the hydrophobic nature of halothane and to the fact that the chosen phospholipids have the same hydrophobic tails.

A common neighbor analysis of crystallization kinetics and excess entropy of charged spherical colloids.

The topological analysis tool known as the common neighbor analysis (CNA) is used for the first time in this work to analyze crystallization kinetics and excess entropy of charge-stabilized colloidal suspensions. For this purpose, Brownian dynamics computer simulations are implemented to investigate the crystallization kinetics of homogeneously melted colloidal crystals that are composed of hard-core-screened-Coulomb interacting particles. The results are in agreement with recent static structure factor measurements that could indicate the presence of icosahedral units in the metastable melt, and with the fact that weakly screened charged colloids crystallize into body-centered-cubic (bcc) ordering. A two-step crystallization pathway is found, in which the population of bcc-subunit CNA-pairs satisfactorily obeys a Verhulst model. Moreover, the CNA helped to unveil that the excess entropy obeys a quasi-universal functional form, relating the behavior of colloidal, molecular, and metallic liquid systems. The work contributes to the scientific understanding of the crystallization pathway of charged colloids, and to the development of new ways to assess the degree of crystalline order, starting from the excess entropy.

Self-alignment of silver nanoparticles in highly ordered 2D arrays.

We have synthesized silver nanoparticles in the non-polar phase of non-aqueous microemulsions. The nanocrystals have been grown by reducing silver ions in the microemulsion cylindrical micelles formed by the reducing agent (ethylene glycol). By a careful deposit of the microemulsion phase on a substrate, the micelles align in a hexagonal geometry, thus forming a 2D array of parallel strings of individual silver nanoparticles on the substrate. The microemulsions are the ternary system of anionic surfactant, non-polar solvent (isooctane), and solvent polar (ethylene glycol); the size of synthesized nanoparticles is about 7 nm and they are monodisperse. The study of the microstructure was realized by transmission electron microscopy, high-resolution technique transmission electron microscopy (HR-TEM), and Fourier processing using the software Digital Micrograph for the determination of the crystalline structure of the HR-TEM images of the nanocrystals; chemical composition was determined using the energy-dispersive X-ray spectroscopy. Addition technique polarizing light microscopy allowed the observation of the hexagonal phase of the system. This method of synthesis and self-alignment could be useful for the preparation of patterned materials at the nanometer scale.

Calculation of spin and orbital magnetizations in Fe slab systems at finite temperature.

The temperature dependence of spin and orbital local magnetizations is theoretically determined for the non-bulk atomic region of (001) and (110) Fe slab systems. A d band Hamiltonian, including spin-orbit coupling terms, was used to model the slabs, which were emulated by using Fe films of sufficient thickness to reach a bulk behavior at their most inner atomic layers. The temperature effects were considered within the static approximation and a simple mean field theory was used to integrate the local magnetic moment and charge thermal fluctuations. The results reflect a clear interplay between electronic itinerancy and the local atomic environment and they can be physically interpreted from the local small charge transfers occurring in the superficial region of the slabs. For recovering the experimental behavior on the results for the (001) slab system, the geometrical relaxations at its non-bulk atomic layers and a d band filling variation are required. A study on the magnetic anisotropy aspects in the superficial region of the slabs is additionally performed by analyzing the results for the orbital local magnetization calculated along two different magnetization directions in both slab systems.