Search results for " Shielding."
showing 10 items of 105 documents
Status of the EU DEMO HCLL breeding blanket design development
2018
International audience; In the framework of the European “HORIZON 2020” innovation and research programme, the EUROfusion Consortium develops a design of a fusion power demonstrator (DEMO). One of the key components in the fusion reactor is the Breeding Blanket (BB) surrounding the plasma, ensuring tritium self-sufficiency, heat removal for conversion into electricity, and neutron shielding. CEA-Saclay, with the support of Wigner-RCP and Centrum výzkumu Řež, is in charge of the development of one of the four BB concepts investigated in Europe for DEMO: the Helium Cooled Lithium Lead (HCLL) BB. The rationales of the HCLL are the use of Eurofer as structural material, eutectic liquid lithium-…
Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. III. Thieno-thiophene isomers
2005
Near Hartree–Fock values of the magnetic susceptibility and nuclear magnetic shielding of bis-heteropentalenes consisting of two thiophene units ([2,3-b], [3,2-b], [3,4-b], and [3,4-c] isomers) have been estimated via computational schemes relying on continuous transformation of the origin of the current density within the coupled Hartree–Fock approximation and extended gaugeless Gaussian basis sets. The results are compared with those obtained via London gauge-including orbitals. Maps of streamlines and the modulus of the ring current density induced by a magnetic field normal to the molecular plane are reported for the three isomers of higher symmetry, showing that the intense diamagnetic…
Convergence of nuclear magnetic shieldings and one‐bond 1J(11 B 1H) indirect spin–spin coupling constants in small boron molecules
2018
Self‐consistent field Hartree–Fock (SCF‐HF), density functional theory (B3LYP, KT1, KT2, and KT3), and coupled‐cluster calculations of the nuclear magnetic shielding constants of BH and BH3 molecules have been conducted to characterize the convergence of individual results obtained with correlation‐ and polarization‐consistent basis sets. The individual 11B and 1H NMR parameters were estimated in the complete basis set limit and compared with benchmark literature results. The SCF‐HF and density functional theory B3LYP predicted boron shieldings and shielding anisotropies of BH significantly differed from the results obtained by coupled‐cluster with single, double, and perturbative treatment…
Prediction of water's isotropic nuclear shieldings and indirect nuclear spin–spin coupling constants (SSCCs) using correlation‐consistent and polariz…
2009
Density functional theory (DFT) was used to estimate water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) in the Kohn-Sham (KS) complete basis set (CBS) limit. Correlation-consistent cc-pVxZ and cc-pCVxZ (x = D, T, Q, 5, and 6), and their modified versions (ccJ-pVxZ, unc-ccJ-pVxZ, and aug-cc-pVTZ-J) and polarization-consistent pc-n and pcJ-n (n = 0, 1, 2, 3, and 4) basis sets were used, and the results fitted with a simple mathematical formula. The performance of over 20 studied density functionals was assessed from comparison with the experiment. The agreement between the CBS DFT-predicted isotropic shieldings, spin-spin values, and the experimenta…
Radio frequency shielding of thin aluminized plastic filters investigated for the ATHENA X-IFU detector
2018
Copyright 2018 Society of Photo-Optical Instrumentation Engineers (SPIE). One print or electronic copy may be made for personal use only. Systematic reproduction and distribution, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper are prohibited. The X-ray Integral Field Unit (X-IFU) is one of the two detectors of the ATHENA astrophysics space mission approved by ESA in the Cosmic Vision 2015-2025 Science Programme. The X-IFU consists of a large array of transition edge sensors (TES) micro-calorimeters covering a field of view of 5' diameter, sensitive in the energy range 0.2-12 keV, and providing a spectral resolution…
The focal plane assembly for the Athena X-ray Integral Field Unit instrument
2016
This paper summarizes a preliminary design concept for the focal plane assembly of the X-ray Integral Field Unit on the Athena spacecraft, an imaging microcalorimeter that will enable high spectral resolution imaging and point-source spectroscopy. The instrument's sensor array will be a ~ 3840-pixel transition edge sensor (TES) microcalorimeter array, with a frequency domain multiplexed SQUID readout system allowing this large-format sensor array to be operated within the thermal constraints of the instrument's cryogenic system. A second TES detector will be operated in close proximity to the sensor array to detect cosmic rays and secondary particles passing through the sensor array for off…
Ac field dependence of the susceptibility of Bi2Sr2CaCu2O8 thin films at low dc fields
1996
We have measured the ac field dependence of the ac susceptibility of 400 nm thick Bi2212 thin films at low dc fields 0 ≤μ0Ha ≤ 1 mT in transverse geometry. We show that at reduced temperaturest≤0.85 the ac field dependence can be described by the non-linear Bean model after Brandt as in Y123 thin films. Att>0.85, however, we observe a decrease of the energy dissipation and shielding capability. The critical current density at zero dc field is given byjc−4×1010(1−(T/Tc))2.8±0.1 A/m2.
Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants
1996
A theory for the calculation of nuclear magnetic shielding constants at the coupled‐cluster singles and doubles level augmented by a perturbative correction for connected triple excitations (CCSD(T)) has been developed and implemented. The approach, which is based on the gauge‐including atomic orbital (GIAO) ansatz, is illustrated by several numerical examples. These include a comparison of CCSD(T) and other highly correlated methods with full configuration interaction for the BH molecule, and a systematic comparison with experiment for HF, H2O,NH3, CH4, N2, CO, HCN, and F2. The results demonstrate the importance of triple excitations in establishing quantitative accuracy. Finally, the abil…
Analytic first and second derivatives for the CCSDT-n (n = 1–3) models: a first step towards the efficient calculation of CCSDT properties
2000
Analytic first and second derivatives of the energy are implemented for closed-shell systems described by the CCSDT-n (n=1, 1b, 2 and 3) and CC3 electron correlation models. A detailed discussion of the computational requirements of these calculations is given, along with diagrammatic formulas for all relevant quantities. The method is applied to calculate the nuclear magnetic shielding of H2O, CO and N2O and the structure and properties of propadienylidene.
Nuclear magnetic shielding constants in the CC2 model
1997
Abstract Test calculations of nuclear magnetic shielding constants in the CC2 model are performed using the gauge-including atomic orbital approach. Absolute shielding constants are reported for reprsentative first-row hydrides, a few multiply bonded molecules and some challenging cases. The performance of CC2 is analyzed by comparison with experimental data and results from calculations employing more sophisticated treatments of electron correlation. In most cases, CC2 shieldings and chemical shifts are close to those obtained at second-order perturbation theory, despite the fact that the CC2 model includes an approximate treatment of orbital relaxation effects at the correlated level.