Phonons from neutron powder diffraction

The spherically averaged structure function \soq obtained from pulsed neutron powder diffraction contains both elastic and inelastic scattering via an integral over energy. The Fourier transformation of \soq to real space, as is done in the pair density function (PDF) analysis, regularizes the data, i.e. it accentuates the diffuse scattering. We present a technique which enables the extraction of off-center phonon information from powder diffraction experiments by comparing the experimental PDF with theoretical calculations based on standard interatomic potentials and the crystal symmetry. This procedure (dynamics from powder diffraction(DPD)) has been successfully implemented for two systems, a simple metal, fcc Ni, and an ionic crystal, CaF$_{2}$. Although computationally intensive, this data analysis allows for a phonon based modeling of the PDF, and additionally provides off-center phonon information from powder neutron diffraction

Allometric scaling of body mass in running economy data: An important consideration in modeling marathon performance

The purpose of this study was to compare metabolic variables during submaximal running as predictors of marathon performance. Running economy (RE) and respiratory exchange ratio (RER) data were gathered during a 30 min incremental treadmill run completed within 2 weeks prior to running a 42.2-km marathon. Paces during the treadmill run progressed every 5 min from 75-100% of 10-km race velocity. Variables at each stage were analyzed as predictors of relative marathon performance (RMP) in competitive (COMP) and recreational (REC) runners. Twenty-nine runners were classified as COMP (n = 12; age 30 ± 8 years) or REC (n =17; age 20 ± 1 year) based on performance in shorter races. RMP was calculated as percent difference from predicted marathon finish time. Two methods of calculating RE were used: unscaled (ml.kg-1.km-1) and with allometric scaling of body mass (ml.kg-0.75.km-1). The COMP runners were significantly more economical than REC (p=0.005; p=0.015 with scaling). For the whole population, RE with and without scaling was significantly correlated with RMP. Within groups, RMP was not significantly correlated with RE unless scaling was used: COMP runners at 75% (p=0.044), 80% (p=0.040), and REC runners at 85% (p=0.038). Runners classified as COMP were more economical than REC, but RER was not different. The use of allometric scaling is important when assessing homogeneous groups. In this study, allometrically-scaled RE at 80-85% of 10-km velocity was the best predictor of RMP within groups

Multiscale approach including microfibril scale to assess elastic constants of cortical bone based on neural network computation and homogenization method

The complexity and heterogeneity of bone tissue require a multiscale modelling to understand its mechanical behaviour and its remodelling mechanisms. In this paper, a novel multiscale hierarchical approach including microfibril scale based on hybrid neural network computation and homogenisation equations was developed to link nanoscopic and macroscopic scales to estimate the elastic properties of human cortical bone. The multiscale model is divided into three main phases: (i) in step 0, the elastic constants of collagen-water and mineral-water composites are calculated by averaging the upper and lower Hill bounds; (ii) in step 1, the elastic properties of the collagen microfibril are computed using a trained neural network simulation. Finite element (FE) calculation is performed at nanoscopic levels to provide a database to train an in-house neural network program; (iii) in steps 2 to 10 from fibril to continuum cortical bone tissue, homogenisation equations are used to perform the computation at the higher scales. The neural network outputs (elastic properties of the microfibril) are used as inputs for the homogenisation computation to determine the properties of mineralised collagen fibril. The mechanical and geometrical properties of bone constituents (mineral, collagen and cross-links) as well as the porosity were taken in consideration. This paper aims to predict analytically the effective elastic constants of cortical bone by modelling its elastic response at these different scales, ranging from the nanostructural to mesostructural levels. Our findings of the lowest scale's output were well integrated with the other higher levels and serve as inputs for the next higher scale modelling. Good agreement was obtained between our predicted results and literature data.Comment: 2

The polarizability model for ferroelectricity in perovskite oxides

This article reviews the polarizability model and its applications to ferroelectric perovskite oxides. The motivation for the introduction of the model is discussed and nonlinear oxygen ion polarizability effects and their lattice dynamical implementation outlined. While a large part of this work is dedicated to results obtained within the self-consistent-phonon approximation (SPA), also nonlinear solutions of the model are handled which are of interest to the physics of relaxor ferroelectrics, domain wall motions, incommensurate phase transitions. The main emphasis is to compare the results of the model with experimental data and to predict novel phenomena.Comment: 55 pages, 35 figure

Increased glutamine catabolism mediates bone anabolism in response to WNT signaling

WNT signaling stimulates bone formation by increasing both the number of osteoblasts and their protein-synthesis activity. It is not clear how WNT augments the capacity of osteoblast progenitors to meet the increased energetic and synthetic needs associated with mature osteoblasts. Here, in cultured osteoblast progenitors, we determined that WNT stimulates glutamine catabolism through the tricarboxylic acid (TCA) cycle and consequently lowers intracellular glutamine levels. The WNT-induced reduction of glutamine concentration triggered a general control nonderepressible 2–mediated (GCN2-mediated) integrated stress response (ISR) that stimulated expression of genes responsible for amino acid supply, transfer RNA (tRNA) aminoacylation, and protein folding. WNT-induced glutamine catabolism and ISR were β-catenin independent, but required mammalian target of rapamycin complex 1 (mTORC1) activation. In a hyperactive WNT signaling mouse model of human osteosclerosis, inhibition of glutamine catabolism or Gcn2 deletion suppressed excessive bone formation. Together, our data indicate that glutamine is both an energy source and a protein-translation rheostat that is responsive to WNT and suggest that manipulation of the glutamine/GCN2 signaling axis may provide a valuable approach for normalizing deranged protein anabolism associated with human diseases