Search results for "Relaxation"

Slow Relaxation of the Magnetization in Anilato-Based Dy(III) 2D Lattices.

2021

The search for two- and three-dimensional materials with slow relaxation of the magnetization (single-ion magnets, SIM and single-molecule magnets, SMM) has become a very active area in recent years. Here we show how it is possible to prepare two-dimensional SIMs by combining Dy(III) with two different anilato-type ligands (dianions of the 3,6-disubstituted-2,5-dihydroxy-1,4-benzoquinone: C6O4X22−, with X = H and Cl) in dimethyl sulfoxide (dmso). The two compounds prepared, formulated as: [Dy2(C6O4H2)3(dmso)2(H2O)2]·2dmso·18H2O (1) and [Dy2(C6O4Cl2)3(dmso)4]·2dmso·2H2O (2) show distorted hexagonal honeycomb layers with the solvent molecules (dmso and H2O) located in the interlayer space and…

Vibrational relaxation of Na2 molecules in a triplet state: collisional transfer from a mixed A 1Σu+ − b3Πu gateway level to long-lived levels of b 3…

1997

Abstract Collision-induced vibrational transitions of Na2 within the b 3Π1u state have been observed in a free jet expansion, using two CW dye lasers for the pump and probe steps. The b-state is entered by the pump laser using a low mixed ( A 1 Σ u + − b 3 Π u ) level as a gateway. The occupations of various v′,J′-levels are studied as functions of the position in the flowing gas. The radiative lifetimes of Na2 in levels which had been populated by vibrational relaxation are found to be very long (> 4 μs). Cross-sections are estimated for vibrationally inelastic collisions with Na and Ar atoms.

Dielectric relaxation models applied of the dynamics of myoglobin as determined by Mössbauer spectroscopy

1996

Abstract Protein specific modes of motions are found in myoglobin crystals above 180 K. In this contribution we show that this type of motions can be analyzed by a Davidson-Cole, a Cole-Cole or a Havriliak-Negami distribution in analogy to dielectric relaxation. However, the temperature dependence of the obtained parameters is quite unusual indicating a broadening of the distributions with temperature instead of motional narrowing. This can be understood from the picture of conformational substates if one assumes that more and more substates become accessible with increasing temperature. The result shows that the analogy between glass forming organic liquids and proteins should not be exagg…

Electric relaxation and Mn3+/Mn4+ charge transfer in Fe-doped Bi12MnO20–BiMn2O5 structural self-composite

2016

Fe-doped Bi12MnO20–BiMn2O5 ceramics was sintered at 1130 K for 6 h in ambient air. Two centro-symmetric phases formed thermodynamically stable self-composite material that was deduced from X-ray pattern analysis. The lattice parameters were a = 10.147(8) Å—for the cubic I23 Bi12MnO20 phase; and a = 7.545(4) Å, b = 8.538(1) Å, c = 5.758(3) Å—for the orthorhombic Pbam BiMn2O5 phase. The 57Fe Mössbauer spectrum, recorded at room temperature, has shown pure electronic quadrupolar split. The major doublets reflected the occurrence of Fe3+ ions distributed in two sites, i.e., octahedral Fe4+O6 and square pyramidal Fe3+O5, with preferential occupation of the pyramidal sites, that was consistent wi…

The electronic properties of an oxygen vacancy at ZrO2-terminated (001) surfaces of a cubic PbZrO3: computer simulations from the first principles

2008

Combining B3PW hybrid exchange-correlation functional within the density functional theory (DFT) and a supercell model, we calculated from the first principles the electronic structure of both ideal PbZrO(3) (001) surface (with ZrO(2)- and PbO-terminations) and a neutral oxygen vacancy also called the F center. The atomic relaxation and electronic density redistributions are discussed. Thermodynamic analysis of pure surfaces indicates that ZrO(2) termination is energetically more favorable than PbO-termination. The O vacancy on the ZrO(2)-surface attracts approximately 0.3 e (0.7 e in the bulk PbZrO(3)), while the remaining electron density from the missing O(2-) ion is localized mostly on …

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.

Development of need for recovery from work over one year: A person-centered approach

2011

This longitudinal questionnaire study conducted among 274 Finnish employees (57% women, average age 45.9 years) in a variety of jobs aimed at identifying groups of employees who share similar mean levels and changes in need for recovery and finding out whether factors regarded as antecedents of need for recovery distinguish between the different groups of need for recovery across one year. Using mixture modeling eight groups of need for recovery were identified. The individuals identified as closely resembling each other with respect to need for recovery and its change across one year were considered to belong to the same need for recovery group. Five of these groups indicated stable (low, …

DIGITAL EMULATION OF DIELECTRIC RELAXATION FUNCTIONS FOR CAPACITIVE SENSORS OF NON-DESTRUCTIVE DIELECTRIC SPECTROMETRY

2019

A polynomial algorithm solving a special class of hybrid optimal control problems

2006

Hybrid optimal control problems are, in general, difficult to solve. A current research goal is to isolate those problems that lead to tractable solutions [5]. In this paper, we identify a special class of hybrid optimal control problems which are easy to solve. We do this by using a paradigm borrowed from the Operations Research field. As main result, we present a solution algorithm that converges to the exact solution in polynomial time. Our approach consists in approximating the hybrid optimal control problem via an integer-linear programming reformulation. The integer-linear programming problem is a Set-covering one with a totally unimodular constraint matrix and therefore solving the S…

Internal dynamics and energy transfer in dansylated POPAM dendrimers and their eosin complexes.

2010

Internal dynamics of dansylated poly(propyleneamine) dendrimers (POPAM, G1-G4) in solution and excitation energy transfer from dansyls to eosin in POPAM-eosin complexes have been studied by time-resolved fluorescence spectroscopy and molecular dynamics (MD) simulations. Combining the results from fluorescence anisotropy and the MD simulation studies suggests three time domains for the internal dynamics of the G3 and G4 generations, about 60 ps for motions of the outer-sphere dansyls, 500-1000 ps for restricted motions of back-folded dansyls, and 1500-2600 ps for the overall rotation. For the smaller generations, the contribution from the restricted motions was not entirely evident. Eosin bi…