Chemical shielding of H2O and HF encapsulated inside a C60 cage.

Molecular surgery provides the opportunity to study relatively large molecules encapsulated within a fullerene cage. Here we determine the location of an H2O molecule isolated within an adsorbed buckminsterfullerene cage, and compare this to the intrafullerene position of HF. Using normal incidence X-ray standing wave (NIXSW) analysis, coupled with density functional theory and molecular dynamics simulations, we show that both H2O and HF are located at an off-centre position within the fullerene cage, caused by substantial intra-cage electrostatic fields generated by surface adsorption of the fullerene. The atomistic and electronic structure simulations also reveal significant internal rotational motion consistent with the NIXSW data. Despite this substantial intra-cage interaction, we find that neither HF or H2O contribute to the endofullerene frontier orbitals, confirming the chemical isolation of the encapsulated molecules. We also show that our experimental NIXSW measurements and theoretical data are best described by a mixed adsorption site model.

Automated Searching and Identification of Self-Organized Nanostructures.

Currently, researchers spend significant time manually searching through large volumes of data produced during scanning probe imaging to identify specific patterns and motifs formed via self-assembly and self-organization. Here, we use a combination of Monte Carlo simulations, general statistics, and machine learning to automatically distinguish several spatially correlated patterns in a mixed, highly varied data set of real AFM images of self-organized nanoparticles. We do this regardless of feature-scale and without the need for manually labeled training data. Provided that the structures of interest can be simulated, the strategy and protocols we describe can be easily adapted to other self-organized systems and data sets.

Porcine feasibility and safety study of a new paclitaxel-eluting biliary stent with a Pluronic-containing membrane.

BACKGROUND AND STUDY AIM: Metal stents for malignant biliary obstruction are susceptible to occlusion by tumor ingrowth or overgrowth. Therefore, we previously reported our use of a metal stent covered with a paclitaxel-incorporated membrane giving an antitumor effect to prevent occlusion from tumor ingrowth. We have also developed a new generation of paclitaxel-eluting biliary stent using a membrane containing Pluronic F-127 for effective drug delivery. The aim of this study was to investigate the safety and efficacy of drug delivery for this newly developed stent in the biliary tract. METHODS: Metal stents were coated with paclitaxel and various concentrations of Pluronic F-127 in phosphate-buffered saline solution. Stents containing varying concentrations were placed in the bile ducts of eight pigs divided as follows: group I, 0% Pluronic + 0% paclitaxel; group II, 0% Pluronic + 10% paclitaxel; group III, 10% Pluronic + 10% paclitaxel; group IV, 20% Pluronic + 10% paclitaxel. The histology of the porcine bile duct and the amount of paclitaxel in the porcine serum were examined. The amount of paclitaxel released was also measured in vitro. RESULTS: Histologic changes in the porcine biliary epithelium were acceptable in terms of safety, based on inflammatory cell infiltration and fibrotic reaction. No significant differences in histology were observed between the groups. In the porcine serum analysis, released paclitaxel was detected for 28 days with the 10% Pluronic concentration (group III). However, released paclitaxel was observed for only 7 days in groups II and IV. In the in vitro experiments, long-lasting release of paclitaxel was also noted from the stent with 10% Pluronic. CONCLUSIONS: The new paclitaxel-eluting stent with 10% Pluronic F-127 is safe and provides enhanced local drug delivery.