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Qunhong Weng, Dmitry G Kvashnin, Xi Wang, Ovidiu Cretu, Yijun Yang, Min Zhou, Chao Zhang, Dai-Ming Tang, Pavel B Sorokin, Yoshio Bando, Dmitri Golberg
Engineering of the optical, electronic, and magnetic properties of hexagonal boron nitride (h-BN) nanomaterials via oxygen doping and functionalization has been envisaged in theory. However, it is still unclear as to what extent these properties can be altered using such methodology because of the lack of significant experimental progress and systematic theoretical investigations. Therefore, here, comprehensive theoretical predictions verified by solid experimental confirmations are provided, which unambiguously answer this long-standing question...
May 19, 2017: Advanced Materials
Alessandro Iagatti, Barbara Patrizi, Andrea Basagni, Agnese Marcelli, Andrea Alessi, Stefano Zanardi, Roberto Fusco, Mario Salvalaggio, Laura Bussotti, Paolo Foggi
The relationships between the photophysics and structural properties of 4,7-dithien-2-yl-2,1,3-benzothiadiazole as a function of solvent polarity are investigated both experimentally and by computational methods. Stationary fluorescence measurements are consistent with a model envisaging the presence of three types of conformers in equilibrium in the ground state. They are characterized by different relative orientations of the thiophene rings. Due to a low rotational barrier, the sample in solution is characterized by a distribution of relative internal orientations...
May 18, 2017: Physical Chemistry Chemical Physics: PCCP
Adam Meares, Andrius Satraitis, Joshua Akhigbe, Nithya Santhanam, Subramani Swaminathan, Melanie Ehudin, Marcin Ptaszek
BODIPY-hydroporphyrin energy transfer arrays allow for development of family of fluorophores featuring a common excitation band at 500 nm, tunable excitation band in deep red/near-infrared window, and tunable emission. Their biomedical applications are contingent upon retaining their optical properties in aqueous environment. Amphiphilic arrays containing PEG-substituted BODIPY and chlorins or bacteriochlorins were prepared and their optical and fluorescence properties were determined in organic solvents and aqueous surfactants...
May 18, 2017: Journal of Organic Chemistry
Michael D Hislop, Keith A Stokes, Sean Williams, Carly D McKay, Mike E England, Simon P T Kemp, Grant Trewartha
BACKGROUND: Injury risk in youth rugby has received much attention, highlighting the importance of establishing evidence-based injury reduction strategies. AIM: To determine the efficacy of a movement control exercise programme in reducing injuries in youth rugby players and to investigate the effect of programme dose on injury measures. METHODS: In a cluster-randomised controlled trial, 40 independent schools (118 teams, 3188 players aged 14-18 years) were allocated to receive either the intervention or a reference programme, both of which were to be delivered by school coaches...
May 17, 2017: British Journal of Sports Medicine
Nils Schieschke, Roberto Di Remigio, Luca Frediani, Johannes Heuser, Sebastian Höfener
We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen-density embedding (FDE) with continuum solvation models, in particular the conductor-like screening model (COSMO). FDE provides an explicit atomistic description of molecule-environment interactions at reduced computational cost, while the outer continuum layer accounts for the effect of long-range isotropic electrostatic interactions. Our treatment is based on a variational Lagrangian framework, enabling rigorous derivations of ground- and excited-state response properties...
May 17, 2017: Journal of Computational Chemistry
Yasser Aboelkassem
Stokes flow motions induced by a beating single cardiac cell (cardiomyocyte) are obtained numerically using the method of fundamental solutions (MFS). A two-dimensional meshfree-Stokeslets computational framework is used to solve the Stokes governing equations around an isolated cardiomyocyte. An approximate beating kinematical model is derived and used to approximate the cell-length shortening over a complete cardiac cycle. The induced flow patterns have been found to be characterized by the presence of counter-rotating vortices at both cell's edges...
May 4, 2017: Computers in Biology and Medicine
Chathura S Abeywickrama, Kaveesha J Wijesinghe, Robert V Stahelin, Yi Pang
A highly fluorescent red-emitting pyrene derivative was synthesized and found to exhibit a large Stokes shift (λem ≈ 610 nm, Δλ ∼ 130 nm, Δν ∼ 4597 cm(-1)). The probe molecule showed remarkable selectivity to stain the nucleus in both live and fixed cells, with higher sensitivity than commercial dye DRAQ5.
May 16, 2017: Chemical Communications: Chem Comm
Nirmal Mazumder, Lu Yun Xiang, Jianjun Qiu, Fu-Jen Kao
No abstract text is available yet for this article.
May 16, 2017: Scientific Reports
Samuel H Rudy, Steven L Brunton, Joshua L Proctor, J Nathan Kutz
We propose a sparse regression method capable of discovering the governing partial differential equation(s) of a given system by time series measurements in the spatial domain. The regression framework relies on sparsity-promoting techniques to select the nonlinear and partial derivative terms of the governing equations that most accurately represent the data, bypassing a combinatorially large search through all possible candidate models. The method balances model complexity and regression accuracy by selecting a parsimonious model via Pareto analysis...
April 2017: Science Advances
Luca Biferale, Alexei A Mailybaev, Giorgio Parisi
We discuss a theoretical framework to define an optimal subgrid closure for shell models of turbulence. The closure is based on the ansatz that consecutive shell multipliers are short-range correlated, following the third hypothesis of Kolmogorov formulated for similar quantities for the original three-dimensional Navier-Stokes turbulence. We also propose a series of systematic approximations to the optimal model by assuming different degrees of correlations across scales among amplitudes and phases of consecutive multipliers...
April 2017: Physical Review. E
Somnath Bhattacharyya, Partha Sarathi Majee
We consider the electrophoresis of a charged colloid for a generalized situation in which the particle is considered to be polarizable and the surface exhibits hydrophobicity. The dielectric polarization of the particle creates a nonlinear dependence of the electrophoretic velocity on the applied electric field, and the core hydrophobicity amplifies the fluid convection in the Debye layer. Thus, a linear analysis is no longer applicable for this situation. The present analysis is based on the numerical solution of the nonlinear electrokinetic equations based on the Navier-Stokes-Nernst-Planck-Poisson equations coupled with the Laplace equation for the electric field within the dielectric particle...
April 2017: Physical Review. E
Jianjun Huang, Lisa Fauci
A doughnut-shaped object supporting surface rotations was a hypothetical construct proposed by both Taylor and Purcell as a swimmer that would be able to propel itself in a Stokesian fluid because of the irreversibility of its stroke. Here we numerically examine the hydrodynamic interaction of pairs and trios of these free toroidal swimmers. First, we study the axisymmetric case of two toroidal swimmers placed in tandem, and show that a single torus of a corotating pair is more efficient than when it swims alone, but less efficient when paired with a counterrotating partner...
April 2017: Physical Review. E
Peter W Stokes, Bronson Philippa, Daniel Cocks, Ronald D White
A generalized phase-space kinetic Boltzmann equation for highly nonequilibrium charged particle transport via localized and delocalized states is used to develop continuity, momentum, and energy balance equations, accounting explicitly for scattering, trapping and detrapping, and recombination loss processes. Analytic expressions detail the effect of these microscopic processes on mobility and diffusivity. Generalized Einstein relations (GER) are developed that enable the anisotropic nature of diffusion to be determined in terms of the measured field dependence of the mobility...
April 2017: Physical Review. E
Liangqi Zhang, Shiliang Yang, Zhong Zeng, Jie Chen, Linmao Yin, Jia Wei Chew
Because the standard lattice Boltzmann (LB) method is proposed for Cartesian Navier-Stokes (NS) equations, additional source terms are necessary in the axisymmetric LB method for representing the axisymmetric effects. Therefore, the accuracy and applicability of the axisymmetric LB models depend on the forcing schemes adopted for discretization of the source terms. In this study, three forcing schemes, namely, the trapezium rule based scheme, the direct forcing scheme, and the semi-implicit centered scheme, are analyzed theoretically by investigating their derived macroscopic equations in the diffusive scale...
April 2017: Physical Review. E
Somnath Koley, Manas Ranjan Panda, Kiran Bharadwaj, Subhadip Ghosh
Molecular recognitions, causing supramolecular complex formation between a hyperbranched polymer molecule (PAMAM dendrimer generation 3) with oppositely charged surfactant sodium dodecyl sulfate (SDS) in aqueous solution, were studied by using various spectroscopic techniques and calorimetric titration of heat change measurements. Spectroscopic measurements were performed using dynamic Stokes shift (DSS), rotational anisotropy decay and translational diffusion of a fluorescent probe molecule coumarin 153 (C153) non-covalently attached to the dendrimer-surfactant complex...
May 15, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
François Goudail
Estimation of the Stokes vector from N>4 intensity measurements is usually performed with the pseudo-inverse (PI) estimator, which is optimal when the noise that corrupts the measurements is additive and Gaussian. In the presence of Poisson shot noise, the maximum-likelihood (ML) estimator is different from the PI estimator, but is more complex to implement since it is not closed-form. We compare in this Letter the precisions obtained with the ML and the PI estimators in the presence of Poisson noise when using measurement structures based on spherical designs...
May 15, 2017: Optics Letters
Weiyong Feng, Meixing Li, Yao Sun, Guoqiang Feng
Selenocysteine (Sec) is the 21st naturally occurring amino acid and has emerged as an important sensing target in recent years. However, fluorescent detection of Sec in living systems is challenging. To date, very few fluorescent Sec probes have been reported and most of them respond fluorescence to Sec in the visible region. In this paper, a very promising near-infrared fluorescent probe for Sec was developed. This probe works in aqueous solution over a wide pH range under mild conditions and can be used for rapid, highly selective and sensitive detection of Sec with significant near-infrared fluorescent turn-on signal changes...
May 15, 2017: Analytical Chemistry
Kumudu Siriwardana, Buddhini C N Vithanage, Shengli Zou, Dongmao Zhang
Fluorophores are important but optically complicated photonic materials as they are simultaneous photon absorbers, emitters, and scatterers. Existing studies on fluorophore optical properties have been focused almost exclusively on its photon absorption and Stokes-shifted fluorescence (SSF) with scant information on the fluorophore photon scattering and on-resonance fluorescence (ORF). Presented herein is a unified theoretical framework and experimental approach for quantification of the fluorophore SSF, ORF, and scattering depolarization and anisotropy using combination of fluorophore UV-vis, fluorescence emission, and resonance synchronous spectroscopic spectral measurements...
May 15, 2017: Analytical Chemistry
Ryo Furuta, Naoyuki Kurake, Kenji Ishikawa, Keigo Takeda, Hiroshi Hashizume, Hiroki Kondo, Takayuki Ohta, Masafumi Ito, Makoto Sekine, Masaru Hori
Interactions between non-equilibrium atmospheric-pressure plasma (NEAPP) and living cells were examined using multiplex coherent anti-Stokes Raman scattering (CARS) microscopy. Our multiplex CARS analyses revealed that NEAPP irradiation generates short-lived radicals that induce a decrease in the mitochondrial activity of budding yeast cells.
May 15, 2017: Physical Chemistry Chemical Physics: PCCP
Yanting Zhang, Ganfeng Luo, Yuanwei Huang, Qiuyan Yu, Li Wang, Ke Li
BACKGROUND: Accumulating evidence indicates that herpes zoster (HZ) may increase the risk of stroke/transient ischemic attack (TIA) or myocardial infarction (MI), but the results are inconsistent. We aim to explore the relationship between HZ and risk of stroke/TIA or MI and between herpes zoster ophthalmicus (HZO) and stroke. METHODS: We estimated the relative risk (RR) and 95% confidence intervals (CIs) with the meta-analysis. Cochran's Q test and Higgins I(2) statistic were used to check for heterogeneity...
May 10, 2017: Journal of Stroke and Cerebrovascular Diseases: the Official Journal of National Stroke Association
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