Search results for " shell"

Thermally Induced Structural Modification of Silica Nanoparticles Investigated by Raman and Infrared Absorption Spectroscopies

2010

We report an experimental investigation by Raman and infrared (IR) absorption spectroscopies on the structural modifications induced by isochronal thermal treatments on amorphous SiO2 nanoparticles (fumed silica). In particular, three different commercial types of this material, characterized by particle mean diameters of 7, 14, and 40 nm, were subjected to thermal treatments from 100 up to 1000 °C. We found that some properties of fumed silica, such as the SiOSi mean bond angle, ring size distribution, and surface adsorbed water content, are drastically different from those of common bulk silica materials and intimately related to the particles' dimension. The SiOSi mean bond angle, probed…

Core-Shell Cylindrical Polymer Brushes with New Properties: A Mini-Review

2015

Mesonic enhancement of the weak axial charge and its effect on the half-lives and spectral shapes of first-forbidden J+↔J− decays

2018

The effects of the enhancement of the axial-charge matrix element γ5 were studied in medium heavy and heavy nuclei for first-forbidden J+↔J− decay transitions using the nuclear shell model. Noticeable dependence on the enhancement ϵMEC of the axial-charge matrix element, as well as on the value of the axial-vector coupling constant gA was found in the spectral shapes of $^{93}$Y, $^{95}$Sr, and $^{97}$Y. The importance of the spectrum of $^{138}$Cs in the determination of gA is discussed. Half-life analyses in the A≈95 and A≈135 regions were done, and consistent results gA≈0.90, 0.75, and 0.65, corresponding to the three enhancement scenarios ϵMEC=1.4, 1.7, and 2.0, were obtained. Connectio…

A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics

2018

What happens when extra vibrational energy is added to water? Using nonequilibrium molecular dynamics simulations, also including the full electronic structure, and novel descriptors, based on projected vibrational density of states, we are able to follow the flow of excess vibrational energy from the excited stretching and bending modes. We find that the energy relaxation, mostly mediated by a stretching-stretching coupling in the first solvation shell, is highly heterogeneous and strongly depends on the local environment, where a strong hydrogen bond network can transport energy with a time scale of 200 fs, whereas a weaker network can slow down the transport by a factor 2-3.

Communication: spin-orbit splittings in degenerate open-shell states via Mukherjee's multireference coupled-cluster theory: a measure for the couplin…

2012

We propose a generally applicable scheme for the computation of spin-orbit (SO) splittings in degenerate open-shell systems using multireference coupled-cluster (MRCC) theory. As a specific method, Mukherjee's version of MRCC (Mk-MRCC) in conjunction with an effective mean-field SO operator is adapted for this purpose. An expression for the SO splittings is derived and implemented using Mk-MRCC analytic derivative techniques. The computed SO splittings are found to be in satisfactory agreement with experimental data. Due to the symmetry properties of the SO operator, SO splittings can be considered a quality measure for the coupling between reference determinants in Jeziorski-Monkhorst base…

An Open-Shell Coronoid with Hybrid Chichibabin-Schlenk Conjugation.

2021

A hexaradicaloid molecule with alternating Kekule and non-Kekule connectivities between adjacent spin centers was obtained by fusing two conjugation motifs in Chichibabin and Schlenk hydrocarbons into a coronoid structure. 1 H NMR, ESR, and SQUID experiments and computational analyses show that the system has a singlet ground state with a significant hexaradicaloid character (γ0 =0.826, γ1 =γ2 =0.773). It has multiple thermally accessible high-spin states (up to the septet), with uniform energy gaps of ca 1.0 kcal mol-1 between consecutive multiplicities. In line with its open-shell character, the coronoid has a small electronic band gap (ca. 0.8 eV) and undergoes two consecutive one-electr…

Assessment of Salmonella spp. in feces, cloacal swabs, and eggs (eggshell and content separately) from a laying hen farm.

2011

Microbial pathogens of the genus Salmonella are among the leading causes of foodborne illness in the world. The present study was done on a laying hen farm with a Salmonella enterica serovar Enteritidis-positive result according to the testing specified by European regulation 2160/2003. The aim of this study was to compare the Salmonella contamination on a laying hen farm with the Salmonella presence in the hen eggs. The strains were isolated by ISO method 6579:2002 (standard method for the detection of Salmonella spp. in the European regulation for food and animal feeding stuffs, animal feces, and environmental samples from the primary production stage, including poultry farms) and were co…

Molecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-…

2020

Abstract The molecular and supramolecular structures of [Cu(PTM)Cl2]∗0.75MeOH (1), [Co(PTM)Cl2]; (2A) and [Co(PTM)Cl2(EtOH)]; (2B) complexes, where PTM is 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine, were presented. In complexes 1 and 2A, the Cu(II) and Co(II) are tetra-coordinated with a distorted tetrahedral coordination environment. In case of complex 2B, an additional ethanol molecule is found coordinated with Co(II) leading to a highly distorted penta-coordinated Co(II) complex. In all cases, the PTM ligand is acting as a bidentate NN-chelate. Hirshfeld surface analysis indicated the importance of H⋯H (49.0–55.1%), Cl⋯H (18.8–20.5%) and O⋯H (8.3–9.9%) co…

Preparation of Hg2+ selective fluorescent chemosensors based on surface modified core–shell aluminosilicate nanoparticles

2010

A synthetic procedure for the preparation of functional structured inorganic–organic hybrid materials consisting of boehmite-silica core–shell nanoparticles and anthracene-containing amines covalently attached to the nanoparticles surface is reported. The system functionalised with the monoamine chain shows a very high sensing performance for Hg2+ detection in pure water reaching a detection limit of 0.2 ppb. Two additional advantages of these systems are their stability over a wide pH window and the feasibility to be recovered by a simple procedure.

Development of a pressurised liquid extraction and liquid chromatography with electrospray ionization-tandem mass spectrometry method for the determi…

2006

Amnesic shellfish poisoning (ASP) is a potentially lethal human toxic syndrome which is caused by domoic acid (DA) that originates in marine phytoplankton belonging to the Pseudonitzschia genus. A confirmatory and sensitive procedure has been developed and validated for the determination of DA in shellfish. The proposed method includes pressurised liquid extraction (PLE) with methanol/acetone (9:1), florisil ® cleanup purification inside the PLE extraction cell and detection by liquid chromatography (LC) coupled to electrospray ionization in positive mode tandem mass spectrometry (ESI-MS–MS). Comparison of ionization sources (ESI, atmospheric pressure ionization (APCI) atmospheric pressure …