Search results for "Density"
showing 10 items of 4402 documents
Influence of “Productive” Impurities (Cd, Na, O) on the Properties of the Cu 2 ZnSnS 4 Absorber of Model Solar Cells
2021
The research has been supported by grant of the Ministry of Education and Science of the Republic of Kazakhstan AP09562784. The authors (D. Sergeyev) acknowledges the provision of SCAPS-1D software by Prof. Marc Burgelman. The research of A.I. Popov has been supported by the Institute of Solid State Physics (ISSP), University of Latvia (UL). ISSP UL as the Centre of Excellence is supported through the Framework Program for Euro-pean Universities Union Horizon 2020, H2020-WIDESPREAD-01–2016–2017-TeamingPhase2 under Grant Agreement No. 739508, CAMART2 project.
Analytical induced force solution in conducting cylindrical bodies and rings due to a rotating finite permanent magnet
2020
Abstract Using exact expression of the magnetic field we derive analytical expression for the induced current density and volume force in a solid conducting cylinder and ring due to a coaxial rotating finite permanent magnet with transverse magnetization. The integral torque is calculated from these expressions and validated with numerical and experimental results. Conditions for useful magnetic field approximations are found.
Data-driven Fault Diagnosis of Induction Motors Using a Stacked Autoencoder Network
2019
Current signatures from an induction motor are normally used to detect anomalies in the condition of the motor based on signal processing techniques. However, false alarms might occur if using signal processing analysis alone since missing frequencies associated with faults in spectral analyses does not guarantee that a motor is fully healthy. To enhance fault diagnosis performance, this paper proposes a machinelearning based method using in-built motor currents to detect common faults in induction motors, namely inter-turn stator winding-, bearing- and broken rotor bar faults. This approach utilizes single-phase current data, being pre-processed using Welch’s method for spectral density es…
Deposition of binder-free oxygen-vacancies NiCo2O4 based films with hollow microspheres via solution precursor thermal spray for supercapacitors
2019
Abstract Hollow micro-/nanostructures and oxygen vacancies are highly desirable for supercapacitors due to high active surface area and outstanding electrochemical properties. In order to benefiting from the both effect, binder-free oxygen-vacancies NiCo2O4 based films with hollow microspheres were pioneering directly deposited via one kind thermal spray technology, named solution precursor thermal spray (SPTS) process. To our best knowledge, the rapid one-step SPTS route was firstly employed to synthesize and deposit NiCo2O4 films for supercapacitor applications. The CV data clearly demonstrated that the specific capacitances of more oxygen-deficient NiCo2O4 electrodes with hollow microsph…
Long term stability testing of oxide unicouple thermoelectric modules
2019
Thermoelectric devices based on oxides are good candidates for energy harvesting technologies for use in aggressive conditions where the materials should withstand high temperatures and corrosive environments over prolonged time. This leads to a natural concern for the stability of the electrical contacts, especially on the hot side of the module. In this work, we have assembled several prototype unicouple thermoelectric modules made by pyrolyzed and spark plasma sintered n-type CaMnO3 and p-type Ca3Co4O9 and then tested under different conditions mimicking end-user applications. For baseline experiments we have chosen to use nickel as the contact material in order to show the effect of its…
Carbonyl-functionalized quaterthiophenes: a study of the vibrational Raman and electronic absorption/emission properties guided by theoretical calcul…
2011
This work investigates the evolution of the molecular, vibrational, and optical properties within a family of carbonyl-functionalized quaterthiophenes: 5,5'''-diheptanoyl-2,2':5',2'':5'',2'''-quaterthiophene (1), 5,5'''-diperfluorohexylcarbonyl-2,2':5',2'':5'',2'''-quaterthiophene (2), and 2,7-[bis(5-perfluorohexylcarbonylthien-2-yl)]-4H-cyclopenta[2,1-b:3,4-b']-dithiophene-4-one (3). The analysis is performed by Raman and UV/Vis absorption/excitation/fluorescence spectroscopy in combination with density functional calculations. Theoretical calculations show that substitution with carbonyl groups and perfluorohexyl chains induces progressive quinoidization of the π-conjugated backbone in co…
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
2016
International audience; A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent 1 relaxation of both the MM induced dipoles and the QM electronic density is used for ground state energies and extended to electronic excitations in the framework of Time-Dependent Density Functional Theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET30 scale is presented. Th…
Hexacarbonyls of Mo, W, and Sg: Metal–CO Bonding Revisited
2017
Calculations of the first bond dissociation energies (FBDEs) and other molecular properties of M(CO)6, where M = Mo, W, and Sg, have been performed using a variety of nonrelativistic and relativistic methods, such as ZORA-DFT, X2c+AMFI-CCSD(T), and Dirac–Coulomb density functional theory. The aim of the study is to assist experiments on the measurements of the FBDE of Sg(CO)6. We have found that, different from the results published earlier, the metal–CO bond in Sg(CO)6 should be weaker than that in W(CO)6. A comparison of the relativistic and nonrelativistic FBDE values, as well as molecular orbital and vibrational frequency analyses within both the nonrelativistic and relativistic approac…
Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble …
2015
Hartree-Fock and density functional theory with the hybrid B3LYP and general gradient KT2 exchange-correlation functionals were used for nonrelativistic and relativistic nuclear magnetic shielding calculations of helium, neon, argon, krypton, and xenon dimers and free atoms. Relativistic corrections were calculated with the scalar and spin-orbit zeroth-order regular approximation Hamiltonian in combination with the large Slater-type basis set QZ4P as well as with the four-component Dirac-Coulomb Hamiltonian using Dyall's acv4z basis sets. The relativistic corrections to the nuclear magnetic shieldings and chemical shifts are combined with nonrelativistic coupled cluster singles and doubles …
Calculation of electronic g-tensors using coupled cluster theory.
2009
A scheme for the calculation of the electronic g-tensor at the coupled cluster (CC) level is presented. The reported implementation employs an effective one-electron spin-orbit operator, allows the inclusion of arbitrary excitations in the cluster operator, and offers various options concerning the treatment of orbital relaxation and choice of reference determinants. In addition, the use of gauge-including atomic orbitals (GIAOs) is possible to overcome the gauge origin problem. Benchmark calculations for the NH ((3)Sigma(-)) radical reveal the importance of electron correlation effects for the accurate prediction of the g-shift as well as the slow basis set convergence of such calculations…