Fractional transfer of a free unpaired electron to overcome energy barriers in the formation of Fe4+ from Fe3+ during the core contraction of macrocycles: implication for heme distortion

2015 ◽  
Vol 13 (10) ◽  
pp. 2939-2946 ◽  
Author(s):  
Qiuhua Liu ◽  
Xiaochun Zhou ◽  
Haomin Liu ◽  
Xi Zhang ◽  
Zaichun Zhou
Keyword(s):  
Unpaired Electron ◽  
High Energy ◽  
Energy Barriers ◽  
The Core ◽  
Heme Distortion

The free unpaired electron in Fe3+ ions cannot be directly removed, and needs a transfer pathway with at least four steps to overcome the high energy barriers to form Fe4+ ions.

Planar Dy3 + Dy3 clusters: design, structure and axial ligand perturbed magnetic dynamics

2015 ◽  
Vol 44 (47) ◽  
pp. 20316-20320 ◽  
Author(s):  
Xiao-Lei Li ◽  
Han Li ◽  
Di-Ming Chen ◽  
Chao Wang ◽  
Jianfeng Wu ◽  
...  
Keyword(s):  
Single Molecule ◽  
High Energy ◽  
Axial Ligand ◽  
Magnetic Behaviour ◽  
Energy Barriers ◽  
Magnetic Dynamics ◽  
Design Structure

Coupling Dy3 triangles results in two unique Dy6 complexes showing single-molecule magnetic behaviour with high energy barriers of 116 and 181 K for Dy6–NO3 and Dy6–SCN, respectively.

Monte Carlo studies on electromagnetic cascades in extensive air showers

1968 ◽  
Vol 46 (10) ◽  
pp. S189-S196 ◽  
Author(s):  
K. O. Thielheim ◽  
E. K. Schlegel ◽  
R. Beiersdorf
Keyword(s):  
Monte Carlo ◽  
Electron Density ◽  
Three Dimensional ◽  
High Energy ◽  
Extensive Air Showers ◽  
Air Showers ◽  
Energy Distributions ◽  
The Core ◽  
Fragmentation Mechanisms ◽  
Monte Carlo Studies

Three-dimensional Monte Carlo calculations have been performed on the trajectories of high-energy hadrons in extensive air showers. The central electron density and gradient of distribution are obtained for individual electromagnetic cascades together with coordinates at the level of observation. Various assumptions concerning primary mass number and energy, distributions of strong interaction parameters, and fragmentation mechanisms are discussed with respect to the production of steep maxima of electron density by single electromagnetic cascades in the core region of extensive air showers.

Efficient Free Energy Calculations for Compounds with Multiple Stable Conformations Separated by High Energy Barriers

2009 ◽  
Vol 113 (38) ◽  
pp. 12711-12720 ◽  
Author(s):  
Jozef Hritz ◽  
Chris Oostenbrink
Keyword(s):  
Free Energy ◽  
High Energy ◽  
Free Energy Calculations ◽  
Energy Barriers ◽  
Energy Calculations

Si2p Core Level Absorption and Photoemission Spectra of Porous Si

1992 ◽  
Vol 283 ◽  
Author(s):  
Hisao Nakashima ◽  
Koichi Inoue ◽  
Kenzo Maehashi
Keyword(s):  
Synchrotron Radiation ◽  
Electronic Structures ◽  
Energy Shift ◽  
Blue Shift ◽  
Photo Luminescence ◽  
High Energy ◽  
Core Level ◽  
Oxidation States ◽  
Porous Si ◽  
The Core

ABSTRACTSi2p core level absorption and photoemission spectra are taken for different porous Si layers using synchrotron radiation, toknow the electronic structures of porous Si. The core level absorption spectra show the high energy shift of the conduction band which correlates with the photo-luminescence blue shift. The oxidation states of porous Si are clarified from the photoemission spectra.

scholarly journals Protecting High Energy Barriers: A New Equation to Regulate Boost Energy in Accelerated Molecular Dynamics Simulations

2011 ◽  
Vol 8 (1) ◽  
pp. 17-23 ◽  
Author(s):  
William Sinko ◽  
César Augusto F. de Oliveira ◽  
Levi C. T. Pierce ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
High Energy ◽  
Energy Barriers ◽  
Accelerated Molecular Dynamics ◽  
New Equation ◽  
Dynamics Simulations

scholarly journals HIPSTER

2019 ◽  
Vol 214 ◽  
pp. 06027
Author(s):  
Adrian Bevan ◽  
Thomas Charman ◽  
Jonathan Hays
Keyword(s):  
Neural Networks ◽  
High Energy Physics ◽  
High Energy ◽  
Event Recognition ◽  
The Core ◽  
Rich Information ◽  
The Rich ◽  
Core Functionality ◽  
Python Package ◽  
Energy Physics

HIPSTER (Heavily Ionising Particle Standard Toolkit for Event Recognition) is an open source Python package designed to facilitate the use of TensorFlow in a high energy physics analysis context. The core functionality of the software is presented, with images from the MoEDAL experiment Nuclear Track Detectors (NTDs) serving as an example dataset. Convolutional neural networks are selected as the classification algorithm for this dataset and the process of training a variety of models with different hyper-parameters is detailed. Next the results are shown for the MoEDAL problem demonstrating the rich information output by HIPSTER that enables the user to probe the performance of their model in detail.

scholarly journals Neutrino and γ-ray Emission from the Core of NGC1275 by Magnetic Reconnection: GRMHD Simulations and Radiative Transfer/Particle Calculations

2018 ◽  
Vol 14 (S342) ◽  
pp. 184-188
Author(s):  
J. C. Rodríguez-Ramírez ◽  
Elisabete M. de Gouveia Dal Pino ◽  
R. Alves Batista
Keyword(s):  
Monte Carlo ◽  
Radiative Transfer ◽  
Magnetic Reconnection ◽  
Neutrino Flux ◽  
Cosmic Ray ◽  
High Energy ◽  
Emission Model ◽  
The Core ◽  
Very High Energy ◽  
General Relativistic

AbstractVery high energy (VHE) emission has been detected from the radio galaxy NGC1275, establishing it as a potential cosmic-ray (CR) accelerator and a high energy neutrino source. We here study neutrino and γ-ray emission from the core of NGC1275 simulating the interactions of CRs assumed to be accelerated by magnetic reconnection, with the accreting plasma environment. To do this, we combine (i) numerical general relativistic (GR) magneto-hydrodynamics (MHD), (ii) Monte Carlo GR leptonic radiative transfer and, (iii) Monte Carlo interaction of CRs. A leptonic emission model that reproduces the SED in the [103-1010.5] eV energy range is used as the background target for photo-pion interactions+electromagnetic cascading. CRs injected with the power-law index κ=1.3 produce an emission profile that matches the VHE tail of NGC1275. The associated neutrino flux, below the IceCube limits, peaks at ∼PeV energies. However, coming from a single source, this neutrino flux may be an over-estimation.

scholarly journals Shifted loops and coercivity from field-imprinted high-energy barriers in ferritin and ferrihydrite nanoparticles

2011 ◽  
Vol 84 (10) ◽  
Author(s):  
N. J. O. Silva ◽  
V. S. Amaral ◽  
A. Urtizberea ◽  
R. Bustamante ◽  
A. Millán ◽  
...  
Keyword(s):  
High Energy ◽  
Energy Barriers

Investigation on Carbonsphere@Nickel Cobalt Sulfide Core-shell Nanocomposite for Asymmetric Supercapacitor Application

2019 ◽  
Vol 6 (1-2) ◽  
pp. 1-13
Author(s):  
A. Simon Justin ◽  
P. Vickraman ◽  
B. Joji Reddy
Keyword(s):  
Metal Sulfide ◽  
High Energy ◽  
High Energy Density ◽  
Cobalt Sulfide ◽  
Core Shell ◽  
Carbon Sphere ◽  
Asymmetric Supercapacitor ◽  
Electrochemical Studies ◽  
The Core ◽  
Nickel Cobalt

Abstract The carbon sphere (CS)@nickel cobalt sulfide core-shell nanocomposite at five different mole ratios have been synthesized by a facile low-temperature water-bath method without any thermal treatment. The XRD results on CS, NiCo2S4 and its ternary complexation confirms nanocomposite formation which matches with the cubic structure. The FTIR confirms the complexation of CS and metal-sulfide core-shell. TEM morphology shows CS at NiCo2S4 forming a core-shell which appears as interlinked bunch of grapes. The BET surface analysis observes the high surface area for the core-shell. The XPS studies confirm the elemental presence and valence states of metal composition of the core-shell. Electrochemical studies on the pure NiCo2S4 and CS@NiCo2S4 have shown that CS@NiCo2S4 in 1:1 ratio (scn2) only exhibits higher specific capacitance of 838 F g−1 at 1 A g−1 with capacity retention of 89 % for 5000 cycles than other mole ratios. Using this scn2, asymmetric supercapacitor (ASC) device fabrication has been studied. The electrochemical studies on ASC reveal high energy density of 101 Wh kg−1 with the power density of 6.3 k W kg−1, and having good cycling stability with 92 % of capacitance retention even after 3000 cycles at 20 A g−1.

Sign in / Sign up

Export Citation Format

Share Document