Synthesis, microstructural and optical characterizations of sol-gel grown gadolinium doped cerium oxide ceramics.

In this study, through the utilization of the sol-gel combustion tactic, gadolinium (Gd)-doped cerium oxide (CeO2), Ce1-xGdxO2 (x = 0.00, 0.10, 0.20 and 0.30 (GDC)) ceramics were attained. The synthesized GDC ceramics were investigated using X-ray diffraction (XRD) to scrutinize their crystal structures and phase clarities. The obtained GDC ceramics have a single-phase cubic structure and belong to the crystallographic space group fm3̄m (225). The measurement of the diffraction angle of each reflection and the subsequent smearing of the renowned Bragg's relation provided coarse d-interplanar spacings. The stacking fault (SF) values of pure and Gd-doped CeO2 ceramics were assessed. To muse the degree of preferred orientation (σ) of crystallites along a crystal plane (h k l), the texture coefficient (Ci) of each XRD peak of GDC ceramics is gauged. By determining the interplanar distance (dh k l), the Bravais theory sheds light on the material's development. By exploiting Miller indices for the prime (1 1 1) plane, the lattice constants of GDC ceramics and cell volumes were obtained. Multiple techniques were employed to ascertain the microstructural parameters of GDC ceramics. A pyrometer substantiated the density of GDC ceramics. The room temperature (RT) Fourier transform infrared (FTIR) spectra of both un-doped and Gd-doped CeO2 were obtained. The UV-vis-NIR spectrometer recorded the GDC ceramics' reflectance (R) spectra at RT. For both undoped and Gd-doped CeO2, the absorption coefficient (α) spectra showed two distinct peaks. The R-dependent refractive index (η) and the α-dependent extinction coefficient (k) were determined for all GDC samples. The optical band gap (Eg) was obtained by integrating the Tauc and Kubelka-Munk approaches for GDC ceramics. For each GDC sample, the imaginary (εi) and real (εr) dielectric constants, as well as the dissipation factor (tan δ), were determined local to the characteristic wavelength (λc). Calculations were made for the Urbach energy (EU) and Urbach absorption coefficient (α0) for GDC ceramics. The minimum and maximum values of optical (σo) and electrical (σe) conductivity for GDC ceramics were determined. The volume (VELF) and surface (SELF) energy loss functions, which depend on the constants εi and εr, were used to measure electrons' energy loss rates as they travel across the surface. Raman spectroscopy revealed various vibrational modes in GDC ceramics. Finally, the implications are discussed herein.

Alignment-mediated segregation in an active-passive mixture.

We report segregation between the athermal active and passive particles mediated by the local alignment interaction in a confined space. The competition between the alignment interaction and self-propulsion force results in a transition between disordered and ordered phases. We show that as the coordination between the particles increases, they form an ordered mill, which helps the particles to aggregate into isotropic clusters. As a result, particles segregate into active core and passive shells. This segregation phenomenon is adversely affected by the packing fraction and the size dispersion between active and passive particles. We show that this adverse effect can be overcome by incorporating higher coordination in the system. We report that the monodispersed system is more desirable for segregation in a binary mixture than a bidispersed system, as the latter favors the mixed state.

Effect of particle fraction on phase transitions in an active-passive particles system.

We study phase transition in a binary system of monodisperse active and passive particles. The particles are initially randomly positioned inside a fixed boundary square enclosure. The active particles can move with their self-propulsion force. Whereas, the passive particles do not have any self-propulsion force, and they move by the spatial interactions with other particles. An alignment force in our discrete element model causes the emergence of collective milling motion. Without this alignment interaction, the particle system remains in a disordered phase. Whereas, the ordered milling phase is attained after achieving a minimum coordination among neighboring particles. The phase transition from disordered to ordered depends upon the relative effect of self-propulsion and the alignment, initial states of the particles, noise level, and the fraction of the active particles present in the system. The phase transition we observed is of first-order nature.

Sustained release formulations of citronella oil nanoemulsion using cavitational techniques.

Nanoemulsion synthesis has proven to be an effective way for transportation of immobile, insoluble bioactive compounds. Citronella Oil (lemongrass oil), a natural plant extract, can be used as a mosquito repellent and has less harmful effects compared to its available market counterpart DEET (N, N-Diethyl-meta-toluamide). Nanoemulsion of citronella oil in water was prepared using cavitation-assisted techniques while investigating the effect of system parameters like HLB (Hydrophilic Lipophilic Balance), surfactant concentration, input energy density and mode of power input on emulsion quality. The present work also examines the effect of emulsification on release rate to understand the relationship between droplet size and the release rate. Minimum droplet size (60nm) of the emulsion was obtained at HLB of 14, S/O1 ratio of 1.0, ultrasound amplitude of 50% and irradiation time of 5min. This study revealed that hydrodynamic cavitation-assisted emulsification is more energy efficient compared to ultrasonic emulsification. It was also found that the release rate of nanoemulsion enhanced as the droplet size of emulsion reduced.

Coronary CT angiography: A retrospective study of 220 cases.

BACKGROUND: Coronary artery disease (CAD) is a common cause of morbidity and mortality worldwide. Although catheter coronary angiography (CCA) is the gold standard in the diagnosis and management of CAD, coronary CT angiography (CCTA) has shown promising results for the same. METHODS: CCTA was done using 40 slice multi-detector CT (Somatom Sensation, Siemens, Germany) machine in 220 patients of suspected CAD. Patients were classified as (a) normal (no calcific or soft plaque), (b) non-obstructive coronary disease (<50% stenosis), (c) obstructive coronary disease (>50% stenosis), or (d) a non-diagnostic study. RESULTS: 96 (43.6%) cases were found to have normal coronary arteries on CCTA, 41 (18.6%) patients were classified as having non-obstructive disease, 67 (30.5%) patients were defined to have obstructive CAD, and 16 cases (7.3%) were inconclusive. Significantly obstructive triple vessel disease was noted in 4 (6%) cases. Double vessel disease was seen in 25 (37.3%) cases and single vessel disease was seen in 38 (56.7%). Single most common vessel with obstructive CAD was left anterior descending artery and was noted in 30 (44.7%) out of 67 such cases. The least affected vessel was left circumflex in 15 cases (22.3%). Median calcium score for non-obstructive CAD was 60 (range 30-95), and for obstructive CAD 300 (range 120-780). CONCLUSION: Key benefits of CCTA lie in the avoidance of CCA since it has a high negative predictive value. CCTA has a definite role in post-stent and post-coronary artery bypass graft patients.

MDAnalysis: a toolkit for the analysis of molecular dynamics simulations.

MDAnalysis is an object-oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance-critical code in C. It uses the powerful NumPy package to expose trajectory data as fast and efficient NumPy arrays. It has been tested on systems of millions of particles. Many common file formats of simulation packages including CHARMM, Gromacs, Amber, and NAMD and the Protein Data Bank format can be read and written. Atoms can be selected with a syntax similar to CHARMM's powerful selection commands. MDAnalysis enables both novice and experienced programmers to rapidly write their own analytical tools and access data stored in trajectories in an easily accessible manner that facilitates interactive explorative analysis. MDAnalysis has been tested on and works for most Unix-based platforms such as Linux and Mac OS X. It is freely available under the GNU General Public License from http://mdanalysis.googlecode.com.

Examining the origins of the hydration force between lipid bilayers using all-atom simulations.

Using 237 all-atom double bilayer simulations, we examined the thermodynamic and structural changes that occur as a phosphatidylcholine lipid bilayer stack is dehydrated. The simulated system represents a micropatch of lipid multilayer systems that are studied experimentally using surface force apparatus, atomic force microscopy and osmotic pressure studies. In these experiments, the hydration level of the system is varied, changing the separation between the bilayers, in order to understand the forces that the bilayers feel as they are brought together. These studies have found a curious, strongly repulsive force when the bilayers are very close to each other, which has been termed the "hydration force," though the origins of this force are not clearly understood. We computationally reproduce this repulsive, relatively free energy change as bilayers come together and make qualitative conclusions as to the enthalpic and entropic origins of the free energy change. This analysis is supported by data showing structural changes in the waters, lipids and salts that have also been seen in experimental work. Increases in solvent ordering as the bilayers are dehydrated are found to be essential in causing the repulsion as the bilayers come together.

How to lose a kink and gain a helix: pH independent conformational changes of the fusion domains from influenza hemagglutinin in heterogeneous lipid bilayers.

We have simulated two conformations of the fusion domain of influenza hemagglutinin (HA) within explicit water, salt, and heterogeneous lipid bilayers composed of POPC:POPG (4:1). Each conformation has seven different starting points in which the initial peptide structure is the same for each conformation, but the location across the membrane normal and lipid arrangement around the peptide are varied, giving a combined total simulation time of 140 ns. For the HA5 conformation (primary structure from recent NMR spectroscopy at pH = 5), the peptide exhibits a stable and less kinked structure in the lipid bilayer compared to that from the NMR studies. The relative fusogenic behavior of the different conformations has been investigated by calculation of the relative free energy of insertion into the hydrophobic region of lipid bilayer as a function of the depth of immersion. For the HA7 conformations (primary structure from recent NMR spectroscopy at pH = 7.4), while the N-terminal helix preserves its initial structure, the flexible C-terminal chain produces a transient helical motif inside the lipid bilayer. This conformational change is pH-independent, and is closely related to the peptide insertion into the lipid bilayer.