Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations

Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy from the properties of the constituent cations. We find that the mole fraction of PbTiO$_3$ at MPB in Pb(B$'$B$''$)O$_3$-PbTiO$_3$, BiBO$_3$-PbTiO$_3$ and Bi(B$'$B$''$)O$_3$-PbTiO$_3$ exhibits a linear dependence on the ionic size (tolerance factor) and the ionic displacements of the B-cations as found by density functional theory calculations. This dependence is due to competition between the local repulsion and A-cation displacement alignment interactions. Inclusion of first-principles displacement data also allows accurate prediction of transiton temperatures at the MPB. The obtained structure-property correlations are used to predict morphotropic phase boundaries and transition temperatures in as yet unsynthesized solid solutions.Comment: Accepted for publication in J. Appl. Phy

Wang-Landau molecular dynamics technique to search for low-energy conformational space of proteins

Multicanonical molecular dynamics (MD) is a powerful technique for sampling conformations on rugged potential surfaces such as protein. However, it is notoriously difficult to estimate the multicanonical temperature effectively. Wang and Landau developed a convenient method for estimating the density of states based on a multicanonical Monte Carlo method. In their method, the density of states is calculated autonomously during a simulation. In this paper we develop a set of techniques to effectively apply the Wang-Landau method to MD simulations. In the multicanonical MD, the estimation of the derivative of the density of states is critical. In order to estimate it accurately, we devise two original improvements. First, the correction for the density of states is made smooth by using the Gaussian distribution obtained by a short canonical simulation. Second, an approximation is applied to the derivative, which is based on the Gaussian distribution and the multiple weighted histogram technique. A test of this method was performed with small polypeptides, Met-enkephalin and Trp-cage, and it is demonstrated that Wang-Landau MD is consistent with replica exchange MD but can sample much larger conformational space.Comment: 8 pages, 7 figures, accepted for publication in Physical Review

Direct optical observations of surface thermal motions at sub-shot noise levels

We measure spectral properties of surface thermal fluctuations of liquids, solids, complex fluids and biological matter using light scattering methods. The random thermal fluctuations are delineated from random noise at sub-shot noise levels. The principle behind this extraction, which is quite general and is not limited to surface measurements, is explained. An optical lever is used to measure the spectrum of fluctuations in the inclinations of surfaces down to $\sim 10^{-17}\rm rad^2/Hz$ at $1\sim10 \mu$W optical intensity, corresponding to $\sim 10^{-29} \rm m^2/\rm Hz$ in the vertical displacement, in the frequency range $1{\rm}\rm kHz\sim10 MHz$. The dynamical evolution of the surface properties is also investigated. The measurement requires only a short amount of time and is essentially passive, so that it can be applied to a wide variety of surfaces.Comment: 5pp, 5 figure

Can the mirror world explain the ortho-positronium lifetime puzzle?

We suggest that the discrepant lifetime measurements of ortho-positronium can be explained by ortho-positronium oscillations into mirror ortho-positronium. This explanation can be tested in future vacuum experiments.Comment: about 6 pages, Latex, to appear in Phys.Lett.

Domain Size Dependence of Piezoelectric Properties of Ferroelectrics

The domain size dependence of piezoelectric properties of ferroelectrics is investigated using a continuum Ginzburg-Landau model that incorporates the long-range elastic and electrostatic interactions. Microstructures with desired domain sizes are created by quenching from the paraelectric phase by biasing the initial conditions. Three different two-dimensional microstructures with different sizes of the $90^{o}$ domains are simulated. An electric field is applied along the polar as well as non-polar directions and the piezoelectric response is simulated as a function of domain size for both cases. The simulations show that the piezoelectric coefficients are enhanced by reducing the domain size, consistent with recent experimental results of Wada and Tsurumi (Brit. Ceram. Trans. {\bf 103}, 93, 2004) on domain engineered $BaTiO_{3}$Comment: submitted to Physical Review

Background light measurements at the DUMAND site

Ambient light intensities at the DUMAND site, west of the island of Hawaii were measured around the one photoelectron level. Throughout the water column between 1,500m and 4,700m, a substantial amount of stimulateable bioluminescence is observed with a ship suspended detector. But non-stimulated bioluminescence level is comparable, or less than, K sup 40 background, when measured with a bottom tethered detector typical of a DUMAND optical module

Identification problems of muon and electron events in the Super-Kamiokande detector

In the measurement of atmospheric nu_e and nu_mu fluxes, the calculations of the Super Kamiokande group for the distinction between muon-like and electronlike events observed in the water Cerenkov detector have initially assumed a misidentification probability of less than 1 % and later 2 % for the sub-GeV range. In the multi-GeV range, they compared only the observed behaviors of ring patterns of muon and electron events, and claimed a 3 % mis-identification. However, the expressions and the calculation method do not include the fluctuation properties due to the stochastic nature of the processes which determine the expected number of photoelectrons (p.e.) produced by muons and electrons. Our full Monte Carlo (MC) simulations including the fluctuations of photoelectron production show that the total mis-identification rate for electrons and muons should be larger than or equal to 20 % for sub-GeV region. Even in the multi-GeV region we expect a mis-identification rate of several % based on our MC simulations taking into account the ring patterns. The mis-identified events are mostly of muonic origin.Comment: 17 pages, 12 figure

MicroRNA-383 located in frequently deleted chromosomal locus 8p22 regulates CD44 in prostate cancer.

A major genomic alteration in prostate cancer (PCa) is frequent loss of chromosome (chr) 8p with a common region of loss of heterozygosity (LOH) at chr8p22 locus. Genomic studies implicate this locus in the initiation of clinically significant PCa and with progression to metastatic disease. However, the genes within this region have not been fully characterized to date. Here we demonstrate for the first time that a microRNA component of this region-miR-383-is frequently downregulated in prostate cancer, has a critical role in determining tumor-initiating potential and is involved in prostate cancer metastasis via direct regulation of CD44, a ubiquitous marker of PCa tumor-initiating cells (TICs)/stem cells. Expression analyses of miR-383 in PCa clinical tissues established that low miR-383 expression is associated with poor prognosis. Functional data suggest that miR-383 regulates PCa tumor-initiating/stem-like cells via CD44 regulation. Ectopic expression of miR-383 inhibited tumor-initiating capacity of CD44+ PCa cells. Also, 'anti-metastatic' effects of ectopic miR-383 expression were observed in a PCa experimental metastasis model. In view of our results, we propose that frequent loss of miR-383 at chr8p22 region leads to tumor initiation and prostate cancer metastasis. Thus, we have identified a novel finding that associates a long observed genomic alteration to PCa stemness and metastasis. Our data suggest that restoration of miR-383 expression may be an effective therapeutic modality against PCa. Importantly, we identified miR-383 as a novel PCa tissue diagnostic biomarker with a potential that outperforms that of serum PSA