Search results for "RADIATION"

Room temperature hysteretic spin crossover in a new cyanoheterometallic framework.

2019

A new iron(II)-based spin-crossover compound with thermal hysteresis operating under ambient conditions is reported. This complex exhibits a high reproducibility of the spin transition in many successive thermal cycles, stability of both spin states at room temperature and an attractive operational temperature range.

Adsorption of water in Na-LTA zeolites: an ab initio molecular dynamics investigation

2021

The very wide range of applications of LTA zeolites, including the storage of tritiated water, implies that a detailed and accurate atomic-scale description of the adsorption processes taking place in their structure is crucial. To unravel with an unprecedented accuracy the mechanisms behind the water filling in NaA, we have conducted a systematic ab initio molecular dynamics investigation. Two LTA structural models, the conventional Z4A and the reduced one ZK4, have been used for static and dynamic ab initio calculations, respectively. After assessing this reduced model with comparative static DFT calculations, we start the filling of the α and β cages by water, molecule by molecule. This …

The dynamics of melts containing mobile ions: computer simulations of sodium silicates

2003

We present the results of large-scale computer simulations in order to discuss the structural and dynamic properties of sodium silicate melts with the compositions (Na2O)2(SiO2) (NS2) and (Na2O)20(SiO2) (NS20). We show that, compared to silica (SiO2), these systems exhibit additional intermediate range order on intermediate length scales that stem from the tetrahedral network structure. By means of intermediate-scattering functions, we characterize the dynamics of sodium in the system under consideration. Whereas in NS2 the incoherent scattering functions for Na decay much faster to zero than the coherent ones for Na–Na, in NS20 this different behaviour of the incoherent and coherent functi…

Chapter 7 HITRAP: A Facility at GSI for Highly Charged Ions

2008

Abstract An overview and status report of the new trapping facility for highly charged ions at the Gesellschaft fur Schwerionenforschung is presented. The construction of this facility started in 2005 and is expected to be completed in 2008. Once operational, highly charged ions will be loaded from the experimental storage ring ESR into the HITRAP facility, where they are decelerated and cooled. The kinetic energy of the initially fast ions is reduced by more than fourteen orders of magnitude and their thermal energy is cooled to cryogenic temperatures. The cold ions are then delivered to a broad range of atomic physics experiments.

Adsorption of atomic and molecular oxygen on the SrTiO3(001) surfaces: Computer simulations by means of hybrid density functional calculations and ab…

2005

AbstractAb initio calculations based on density functional theory (DFT) have been used to study the energetics, fully relaxed structure, charge redistribution, and electronic density of states of adsorbed atomic and molecular oxygen on defectless unreconstructed SrO- and TiO2-terminated SrTiO3(001) surfaces. Exchange-correlation functional applied within DFT contains a “hybrid” of the non-local Hartree–Fock exchange, DFT exchange, and generalized gradient approximation correlation functionals. The calculations are performed on periodically repeated systems (two-dimensional slabs) large enough for the adsorbed species to be treated as isolated. We find substantial binding energies of up to 1…

Dielectric properties of lithium niobate single crystals doped with gadolinium

2013

In this paper dielectric properties of LiNbO3:Gd single crystals at temperatures ~ 290–490 K at narrow frequency range (0.5–106 Hz) are presented. The influence of growth conditions was also investigated. The anomalies on dielectric plots depend on the development of the micro- and nano-domain structure.

2015

Abstract. This paper presents results from the "INUIT-JFJ/CLACE 2013" field campaign at the high alpine research station Jungfraujoch in January/February 2013. The chemical composition of ice particle residuals (IPR) in a size diameter range of 200–900 nm was measured in orographic, convective and non-convective clouds with a single particle mass spectrometer (ALABAMA) under ambient conditions characterized by temperatures between −28 and −4 °C and wind speed from 0.1 to 21 km h−1. Additionally, background aerosol particles in cloud free air were investigated. The IPR were sampled from mixed-phase clouds with two inlets which selectively extract small ice crystals in-cloud, namely the Count…

Fission in the landscape of heaviest elements: Some recent examples

2016

The fission process still remains a main factor that determines the stability of the atomic nucleus of heaviest elements. Fission half-lives vary over a wide range, 10^−19 to 10^24 s. Present experimental techniques for the synthesis of the superheavy elements that usually measure α-decay chains are sensitive only in a limited range of half-lives, often 10^5 to 10^3 s. In the past years, measurement techniques for very short-lived and very long-lived nuclei were significantly improved at the gas-filled recoil separator TASCA at GSI Darmstadt. Recently, several experimental studies of fission-related phenomena have successfully been performed. In this paper, results on 254−256Rf and 266Lr ar…

Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond

2019

On the basis of density functional theory computations of the well-known chiral Au38(SR)24 nanocluster and its Pd- and Ag-doped derivatives, we propose here a mechanism for chiral inversion that does not require the breaking of a metal-sulfur bond at the metal-ligand interface but features a collective rotation of the gold core. The calculated energy barriers for this mechanism for Au38 and Pd-doped Au38 are in the range of 1-1.5 eV, significantly lower than barriers involving the breakage of Au-S bonds (2.5 eV). For Ag-doped Au38, barriers for both mechanisms are similar (1.3-1.5 eV). Inversion barriers for a larger chiral Au144(SR)60 are much higher (2.5-2.8 eV). Our computed barriers are…

Design of Radiation-Hardened Rare-Earth Doped Amplifiers through a Coupled Experiment/Simulation Approach

2013

International audience; We present an approach coupling a limited experimental number of tests with numerical simulations regarding the design of radiation-hardened (RH) rare earth (RE)-doped fiber amplifiers. Radiation tests are done on RE-doped fiber samples in order to measure and assess the values of the principal input parameters requested by the simulation tool based on particle swarm optimization (PSO) approach. The proposed simulation procedure is validated by comparing the calculation results with the measured degradations of two amplifiers made with standard and RH RE-doped optical fibers, respectively. After validation, the numerical code is used to theoretically investigate the …