Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality

The virtual-reality framework AVATAR (Advanced Virtual Approach to Topological Analysis of Reactivity) for the immersive exploration of potential-energy landscapes is presented. AVATAR is based on modern consumer-grade virtual-reality technology and builds on two key concepts: (a) the reduction of the dimensionality of the potential-energy surface to two process-tailored, physically meaningful generalized coordinates, and (b) the analogy between the evolution of a chemical process and a pathway through valleys (potential wells) and mountain passes (saddle points) of the associated potential energy landscape. Examples including the discovery of competitive reaction paths in simple A + BC collisional systems and the interconversion between conformers in ring-puckering motions of flexible rings highlight the innovation potential that augmented and virtual reality convey for teaching, training, and supporting research in chemistry.     

Probing the Roughness of Porphyrin Thin Films with X-ray Photoelectron Spectroscopy

Thin-film growth of molecular systems is of interest for many applications, such as for instance organic electronics. In this study, we demonstrate how X-ray photoelectron spectroscopy (XPS) can be used to study the growth behavior of such molecular systems. In XPS, coverages are often calculated assuming a uniform thickness across a surface. This results in an error for rough films, and the magnitude of this error depends on the kinetic energy of the photoelectrons analyzed. We have used this kinetic-energy dependency to estimate the roughnesses of thin porphyrin films grown on rutile TiO₂(110). We used two different molecules: cobalt (II) monocarboxyphenyl-10,15,20-triphenylporphyrin (CoMCTPP), with carboxylic-acid anchor groups, and cobalt (II) tetraphenylporphyrin (CoTPP), without anchor groups. We find CoMCTPP to grow as rough films at room temperature across the studied coverage range, whereas for CoTPP the first two layers remain smooth and even; depositing additional CoTPP results in rough films. Although, XPS is not a common technique for measuring roughness, it is fast and provides information of both roughness and thickness in one measurement.     

Coupled-mode theory of a fiber laser-amplifier

Abstract

The behavior of a fiber laser-amplifier is considered, including the effects of mode coupling, radiation losses, and noise. In the linear regime, a competitive effect between mode coupling and losses is present, in the sense that mode coupling tends to equalize the gains of different modes, while radiation losses favor low-order modes. Thus, single-mode amplification and collective amplification are predominant, respectively, in the weak and strong coupling case. In the saturated regime a mode coupling effect is found that is independent of fiber imperfections and relies on the nonlinear nature of the process.     

Optimal flow conditions of a tracheobronchial model to reengineer lung structures

The high demand for lung transplants cannot be matched by an adequate number of lungs from donors. Since fully ex-novo lungs are far from being feasible, tissue engi-neering is actively considering implantation of engineered lungs where the devitalized structure of a donor is used as scaffold to be repopulated by stem cells of the receiv-ing patient. A decellularized donated lung is treated inside a bioreactor where transport through the tracheobronchial tree (TBT) will allow for both deposition of stem cells and nour-ishment for their subsequent growth, thus developing new lung tissue. The key concern is to set optimally the boundary conditions to utilize in the bioreactor. We propose a pre-dictive model of slow liquid ventilation, which combines a one-dimensional (1-D) mathematical model of the TBT and a solute deposition model strongly dependent on fluid velocity across the tree. With it, we were able to track and drive the concentration of a generic solute across the airways, look-ing for its optimal distribution. This was given by properly adjusting the pumps' regime serving the bioreactor. A feed-back system, created by coupling the two models, allowed us to derive the optimal pattern. The TBT model can be easily invertible, thus yielding a straightforward flow/pressure law at the inlet to optimize the efficiency of the bioreactor.     

Highly Axial Magnetic Anisotropy in a N3O5 Dysprosium(III) Coordination Environment Generated by a Merocyanine Ligand

A spiropyran‐based switchable ligand isomerizes upon reaction with lanthanide(III) precursors to generate complexes with an unusual N₃O₅ coordination sphere. The air‐stable dysprosium(III) complex shows a hysteresis loop at 2 K and a very strong axial magnetic anisotropy generated by the merocyanine phenolate donor.     

Actively compensated aerostatic thrust bearing: design,modelling and experimental validation

Active compensation is an effective method for increasing air bearing static and dynamic performance. This paper describes the design, modelling and experimental validation of an actively compensated externally pressurized gas bearing. The active compensation is obtained through the support compensation strategy. With this strategy, the system’s initial working position is restored by compensating for air gap variations through adjustments to the bearing vertical dimension. The described bearing consists in a conventional thrust bearing which is integrated with a multilayer piezoelectric actuator, a compliant mechanism and a digital controller. Nevertheless the non-linear nature of the air system, a simple linear model results to be an effective choice for neighbour of equilibrium conditions. Results demonstrate the good accuracy of the model and the system’s good capacity of rejecting external force disturbances.     

Peroxynitrite decomposition catalyst prevents apoptotic cell death in a human astrocytoma cell line incubated with supernatants of HIV-infected macrophages

Background  

Oxidative stress has shown to contribute in the mechanisms underlying apoptotic cell death occuring in AIDS-dementia complex. Here we investigated the role of peroxynitrite in apoptosis occurring in astroglial cells incubated with supernatants of HIV-infected human primary macrophages (M/M).