Molecular dynamics simulations of the swollen membrane perfluorinated ionomer, which is composed poly(tetrafluoroethylene) backbones and perfluosulfonic pendant side chains, have been undertaken to analyze static dynamic properties water chain in membrane. The calculations were carried out for four different contents, 5, 10, 20 40 wt %, at 358.15 K 0.1 MPa. results are summarized as follows: (1) sulfonic acid unique site molecules can bind, other sites no bound even high concentration. (2)...

We investigate the structural and vibrational properties of glassy B2O3 using first-principles molecular dynamics simulations. In particular, we determine boroxol rings fraction f for which there is still no consensus in literature. Two numerical models containing either a low or high level are tested against gamut experimental probes (static structure factor, Raman, 11B 17O NMR data). show that only boroxol-rich model (f=75%) can reproduce full set observables. Total-energy calculations at...

✓ Results in three patients with thrombosed giant aneurysms of the vertebral artery are reported. Each presented as a mass lesion. On postcontrast computerized tomography and magnetic resonance imaging, each aneurysm demonstrated patent lumen intrathrombotic vascular channels. Two died were autopsied, other patient was successfully treated. Pathological examination revealed that had staged clots, an open lumen, channels endothelial lining, aneurysmal walls intimal thickening. The authors...

Background Limited dorsal myeloschisis (LDM) is a condition in which the separation of neuroectoderm from cutaneous ectoderm during primary neural tube formation results localized disjuncture, causing continuous cord-like connection and spinal cord tethering. We reported case cervical LDM with wart-like appendage that was treated excision after long-term follow-up. Case Description The patient an 18-year-old girl. A noted over nape neck since birth. Computed tomography showed spina bifida...

✓ To determine the causative factors of unsuccessful microvascular decompression for hemifacial spasm, follow-up results in 53 patients were assessed retrospectively. The mean period was 36 months. There 32 who had compression seventh cranial nerve ventrocaudally by an anterior inferior cerebellar artery (AICA) or a posterior artery. Of these patients, 30 (94%) excellent postoperative results. 14 with more severe vertebral artery, nine (64%) results, three (21%) good and two (14%) poor...

Focal segmental glomerulosclerosis (FSGS) is a disease showing severe proteinuria, and the progresses to end-stage kidney failure in many cases. However, pathogenic mechanism of FSGS not well understood. The slit diaphragm (SD), which bridges neighboring foot processes glomerular epithelial cells, understood function as barrier capillary wall. To investigate role SD dysfunction development FSGS, we analyzed expression SD-associated molecules rat adriamycin-induced nephropathy, mimic FSGS....

Cytochrome P-450 2E1 is a specific isozyme of cytochrome induced by ethanol. may also be the only enzyme that metabolizes N-nitrosodimethylamine at very low concentration. Because procarcinogen, possibility induction alcohol abuse accelerate carcinogenic action small dose should considered. To investigate this possibility, effects ethanol on hepatic were analyzed in rats. Sixty Wistar male rats divided into two groups (ethanol and control) according to liquid diets they fed. After...

Atomistic simulation techniques are applied to the study of crystalline B2O3. New interatomic potentials derived by fitting ab initio energy surfaces from both periodic boundary conditions and molecular calculations, which we add restraints produced observed crystal structures. A novel approach based on linear programming (LP) methodology is used in these procedures. We find that best have terms coordination number dependent. Our able reproduce structures polymorphs Moreover, predict...

To assess the diagnostic accuracy of three-dimensional (3D) magnetic resonance (MR) images in preoperative evaluation hemifacial spasm.In 27 patients with surgically confirmed spasm, axial source from 3D time-of-flight MR angiography were evaluated for symptomatic sides and 26 asymptomatic by three observers a blinded manner neurovascular compression identification compressive vessels.Sensitivity was 95% specificity 77%. Vascular on could be identified retrospectively all patients. On sides,...

The membranes of a perfluorosulfonic acid polymer swollen in 10−80 wt % methanol solution were investigated to elucidate the effect on their morphologies, such as size solvent cluster, location, and structure, by using isothermal−isobaric molecular dynamics simulations. In higher concentrations, we found less-spherical aggregation more spread structure because ampholytic nature methanol. partial radial distribution functions between oxygen fluorocarbons, which are composed main chain,...

We use our recently developed interatomic potential, which can reproduce the crystal structures of both phases B2O3, in a molecular dynamics study vitreous B2O3. Our calculated results suggest that partial charge model, and inclusion B-O-B bond-bending, three-body term are important reproducing structure this material. They also demonstrate presence boroxol (six-membered) rings simulated structures. Improved obtained when potentials refined by coordination-dependent terms result higher...

We use ab initio pseudopotential electronic-structure methods to describe successfully both the detailed static structures and structural transformation in ${\mathrm{B}}_{2}$${\mathrm{O}}_{3}$ crystals. Employing a reduced cell volume, with full relaxation of all internal coordinates, our calculations model from polymorph containing ${\mathrm{BO}}_{3}$ triangular unit into that ${\mathrm{BO}}_{4}$ tetrahedral unit. In order interpret mechanism, individual energy contributions total are analyzed.

Objective Our goal was to assess the usefulness of 3D images in preoperative evaluation 16 patients with surgically confirmed trigeminal neuralgia. Materials and Methods The axial source from TOF MRA were evaluated for a total 32 sides by two observers blinded manner, focusing on presence neurovascular compression identiflcation compressing vessels. All including coronal orientation gadolinium-enhanced reviewed retrospectively another together surgical findings. Results In study images,...

The intermolecular interaction energies between a water molecule and four models of pendant chains for perfluorinated ionomers, such as CF3OCF2CF2SO3H, CF3OCF2CF2SO3−, CF3CF2CF2COOH, CF3CF2CF2COO−, were analyzed by using molecular orbital calculation. In order to investigate variety configurations, five hundred random configurations that monomer contact at their van der Waals surfaces generated each system. We employed an empirical correction method dispersion energy defined the equation...