56 research outputs found
The Rate of Homogenous Nucleation of Ice in Supercooled Water.
The homogeneous freezing of water is of fundamental importance to a number of fields, including that of cloud formation. However, there is considerable scatter in homogeneous nucleation rate coefficients reported in the literature. Using a cold stage droplet system designed to minimize uncertainties in temperature measurements, we examined the freezing of over fifteen hundred pure water droplets with diameters between 4 and 24 μm. Under the assumption that nucleation occurs within the bulk of the droplet, nucleation rate coefficients fall within the spread of literature data and are in good agreement with a subset of more recent measurements. To quantify the relative importance of surface and volume nucleation in our experiments, where droplets are supported by a hydrophobic surface and surrounded by oil, comparison of droplets with different surface area to volume ratios was performed. From our experiments it is shown that in droplets larger than 6 µm diameter (between 234.6 and 236.5 K), nucleation in the interior is more important than nucleation at the surface. At smaller sizes we cannot rule out a significant contribution of surface nucleation, and in order to further constrain surface nucleation experiments with smaller droplets are necessary. Nevertheless, in our experiments, it is dominantly volume nucleation controlling the observed nucleation rate
Electronic structure investigation of CoO by means of soft X-ray scattering
The electronic structure of CoO is studied by resonant inelastic soft X-ray
scattering spectroscopy using photon energies across the Co 2p absorption
edges. The different spectral contributions from the energy-loss structures are
identified as Raman scattering due to d-d and charge-transfer excitations. For
excitation energies close to the L3 resonance, the spectral features are
dominated by quartet-quartet and quartet-doublet transitions of the 3d7
configuration. At excitation energies corresponding to the satellites in the Co
2p X-ray absorption spectrum of CoO, the emission features are instead
dominated by charge-transfer transitions to the 3d8L-1 final state. The spectra
are interpreted and discussed with the support of simulations within the single
impurity Anderson model with full multiplet effects which are found to yield
consistent spectral functions to the experimental data.Comment: 8 pages, 2 figures, 2 tables,
http://link.aps.org/doi/10.1103/PhysRevB.65.20510
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Sensitivity of liquid clouds to homogenous freezing parameterizations
Water droplets in some clouds can supercool to temperatures where homogeneous ice nucleation becomes the dominant freezing mechanism. In many cloud resolving and mesoscale models, it is assumed that homogeneous ice nucleation in water droplets only occurs below some threshold temperature typically set at −40°C. However, laboratory measurements show that there is a finite rate of nucleation at warmer temperatures. In this study we use a parcel model with detailed microphysics to show that cloud properties can be sensitive to homogeneous ice nucleation as warm as −30°C. Thus, homogeneous ice nucleation may be more important for cloud development, precipitation rates, and key cloud radiative parameters than is often assumed. Furthermore, we show that cloud development is particularly sensitive to the temperature dependence of the nucleation rate. In order to better constrain the parameterization of homogeneous ice nucleation laboratory measurements are needed at both high (>−35°C) and low (<−38°C) temperatures
Resonant soft X-ray Raman scattering of NiO
Resonant soft X-ray Raman scattering measurements on NiO have been made at
photon energies across the Ni 2p absorption edges. The details of the spectral
features are identified as Raman scattering due to d-d and charge-transfer
excitations. The spectra are interpreted within the single impurity Anderson
model, including multiplets, crystal-field and charge-transfer effects. At
threshold excitation, the spectral features consists of triplet-triplet and
triplet-singlet transitions of the 3d8 configuration. For excitation energies
corresponding to the charge-transfer region in the Ni 2p X-ray absorption
spectrum of NiO, the emission spectra are instead dominated by charge-transfer
transitions to the 3d9L-1 final state. Comparisons of the final states with
other spectroscopical techniques are also made.Comment: 9 pages, 2 figures, 2 tables,
http://iopscience.iop.org/0953-8984/14/13/32
Nucleation and Bulk Crystallization in Binary Phase Field Theory
We present a phase field theory for binary crystal nucleation. In the
one-component limit, quantitative agreement is achieved with computer
simulations (Lennard-Jones system) and experiments (ice-water system) using
model parameters evaluated from the free energy and thickness of the interface.
The critical undercoolings predicted for Cu-Ni alloys accord with the
measurements, and indicate homogeneous nucleation. The Kolmogorov exponents
deduced for dendritic solidification and for "soft-impingement" of particles
via diffusion fields are consistent with experiment.Comment: 4 pages, 4 figures, accepted to PR
Electronic structure investigation of CeB6 by means of soft X-ray scattering
The electronic structure of the heavy fermion compound CeB6 is probed by
resonant inelastic soft X-ray scattering using photon energies across the Ce 3d
and 4d absorption edges. The hybridization between the localized 4f orbitals
and the delocalized valence-band states is studied by identifying the different
spectral contributions from inelastic Raman scattering and normal fluorescence.
Pronounced energy-loss structures are observed below the elastic peak at both
the 3d and 4d thresholds. The origin and character of the inelastic scattering
structures are discussed in terms of charge-transfer excitations in connection
to the dipole allowed transitions with 4f character. Calculations within the
single impurity Anderson model with full multiplet effects are found to yield
consistent spectral functions to the experimental data.Comment: 9 pages, 4 figures, 1 table,
http://link.aps.org/doi/10.1103/PhysRevB.63.07510
Electronic structure of Co_xTiSe_2 and Cr_xTiSe_2
The results of investigations of intercalated compounds Cr_xTiSe_2 and
Co_xTiSe_2 by X-ray photoelectron spectroscopy (XPS) and X-ray emission
spectroscopy (XES) are presented. The data obtained are compared with
theoretical results of spin-polarized band structure calculations. A good
agreement between theoretical and experimental data for the electronic
structure of the investigated materials has been observed. The interplay
between the M3d--Ti3d hybridization (M=Cr, Co) and the magnetic moment at the M
site is discussed. A 0.9 eV large splitting of the core Cr2p{3/2} level was
observed, which reveals a strong exchange magnetic interaction of 3d-2p
electrons of Cr. In the case of a strong localization of the Cr3d electrons
(for x<0.25), the broadening of the CrL spectra into the region of the states
above the nominal Fermi level was observed and attributed to X-ray re-emission.
The measured kinetic properties are in good accordance with spectral
investigations and band calculation results.Comment: 14 pages, 11 figures, submitted to Phys.Rev.
Sliding charge density wave in manganites
The so-called stripe phase of the manganites is an important example of the
complex behaviour of metal oxides, and has long been interpreted as the
localisation of charge at atomic sites. Here, we demonstrate via resistance
measurements on La_{0.50}Ca_{0.50}MnO_3 that this state is in fact a
prototypical charge density wave (CDW) which undergoes collective transport.
Dramatic resistance hysteresis effects and broadband noise properties are
observed, both of which are typical of sliding CDW systems. Moreover, the high
levels of disorder typical of manganites result in behaviour similar to that of
well-known disordered CDW materials. Our discovery that the manganite
superstructure is a CDW shows that unusual transport and structural properties
do not require exotic physics, but can emerge when a well-understood phase (the
CDW) coexists with disorder.Comment: 13 pages; 4 figure
Indolyl-Derived 4H-Imidazoles: PASE Synthesis, Molecular Docking and In Vitro Cytotoxicity Assay
The strategy of the nucleophilic substitution of hydrogen (SNH) was first applied for the metal-free C-H/C-H coupling reactions of 4H-imidazole 3-oxides with indoles. As a result, a series of novel bifunctional azaheterocyclic derivatives were obtained in yields up to 95%. In silico experiments on the molecular docking were performed to evaluate the binding possibility of the synthesized small azaheterocyclic molecules to the selected biotargets (BACE1, BChE, CK1δ, AChE) associated with the pathogenesis of neurodegenerative diseases. To assess the cytotoxicity for the synthesized compounds, a series of in vitro experiments were also carried out on healthy human embryo kidney cells (HEK-293). The leading compound bearing both 5-phenyl-4H-imidazole and 1-methyl-1H-indole moieties was defined as the prospective molecule possessing the lowest cytotoxicity (IC50 > 300 µM on HEK-293) and the highest binding energy in the protein–ligand complex (AChE, −13.57 kcal/mol). The developed compounds could be of particular interest in medicinal chemistry, particularly in the targeted design of small-molecule candidates for the treatment of neurodegenerative disorders. © 2023 by the authors.Ministry of Education and Science of the Russian Federation, Minobrnauka: 075-15-2022-1118, W03.31.0034; Russian Science Foundation, RSF: 20-73-10077The chemical design, synthesis and characterization of indolyl-derived 4H -imidazoles and in vitro studies were supported by the Russian Science Foundation (Project # 20-73-10077). The in silico studies were supported by the Ministry of Science and Higher Education of the Russian Federation (Ref. # 075-15-2022-1118, dated 29 June 2022). The synthesis of starting 4H -imidazole N -oxide substrates was supported by the Ministry of Science and Higher Education of the Russian Federation (Project # 14.W03.31.0034)
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