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https://www.readbyqxmd.com/read/28431311/the-low-lying-electronic-states-and-optical-schemes-for-the-laser-cooling-of-the-bh-and-bh-ions
#1
Qing-Qing Zhang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Wen-Wang Liu
The potential energy curves and transition dipole moments for the 1(2)Σ(+), 2(2)Σ(+), 1(2)Π and 2(2)Π electronic states of the two molecules are calculated using multi-reference configuration interaction and the large basis sets aug-cc-pwCV5Z. Based on the obtained potential energy curves, the rotational and vibrational energy levels of the states are obtained by solving the Schrödinger equation of nuclear motion, and the spectroscopic parameters are then obtained by fitting the energy levels to Dunham series expansions...
April 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28430483/infrared-peak-splitting-from-phonon-localization-in-solid-hydrogen
#2
Ioan B Magdău, Graeme J Ackland
We show that the isotope effect leads to a completely different spectroscopic signal in hydrogen-deuterium mixtures, compared to pure elements that have the same crystal structure. This is particularly true for molecular vibrations, which are the main source of information about the structure of high-pressure hydrogen. Mass disorder breaks translational symmetry, meaning that vibrations are localized almost to single molecules, and are not zone-center phonons. In mixtures, each observable infrared (IR) peak corresponds to a collection of many such molecular vibrations, which have a distribution of frequencies depending on local environment...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430482/hopping-time-scales-and-the-phonon-liquid-electron-crystal-picture-in-thermoelectric-copper-selenide
#3
D J Voneshen, H C Walker, K Refson, J P Goff
The suppression of transverse phonons by liquidlike diffusion in superionic conductors has been proposed as a means to dramatically reduce thermal conductivity in thermoelectric materials [H. Lui et al. Nat. Mater. 11, 422 (2012)NMAACR1476-112210.1038/nmat3273]. We have measured the ion transport and lattice dynamics in the original phonon-liquid electron-crystal Cu_{2}Se using neutron spectroscopy. We show that hopping time scales are too slow to significantly affect lattice vibrations and that the transverse phonons persist at all temperatures...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430270/atomistic-non-adiabatic-dynamics-of-the-lh2-complex-with-a-gpu-accelerated-ab-initio-exciton-model
#4
Aaron Sisto, Clem Stross, Marc W van der Kamp, Michael O'Connor, Simon McIntosh-Smith, Graham T Johnson, Edward G Hohenstein, Fred R Manby, David R Glowacki, Todd J Martinez
We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail - enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28430028/attitudes-toward-and-use-of-vibrators-in-china
#5
Shen Jing, Alixe Lay, Laura Weis, Adrian Furnham
The current study examined the relationship between traditional masculine traits and attitudes towards vibrator use, actual vibrator use and frequency of vibrator use in China. In all 235 Chinese females aged between 16 to 58 years completed a questionnaire regarding attitudes to, and personal use of, vibrators. The results showed a positive association between masculine traits and attitudes towards women's vibrator use; attitudes towards vibrator use and actual vibrator use, as well as frequency of vibrator use...
April 21, 2017: Journal of Sex & Marital Therapy
https://www.readbyqxmd.com/read/28429543/on-the-formation-of-smaller-p-block-endohedral-fullerenes-bonding-analysis-in-the-e-c20-e%C3%A2-%C3%A2-si-ge-sn-pb-series-from-relativistic-dft-calculations
#6
Alvaro Muñoz-Castro, R Bruce King
Experimentally characterized endohedral metallofullerenes are of current interest in expanding the range of viable fullerenic structures and their applications. Smaller metallofullerenes, such as M@C28 , show that several d- and f-block elements can be efficiently confined in relatively small carbon cages. This article explores the potential capabilities of the smallest fullerene cage, that is, C20 , to encapsulate p-block elements from group 14, that is, E = Si, Ge, Sn, and Pb. Our interest relates to the bonding features and optical properties related to E@C20 ...
April 20, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28429408/mo2-b4-o9-connecting-borate-and-metal-cluster-chemistry
#7
Martin K Schmitt, Oliver Janka, Rainer Pöttgen, Christopher Benndorf, Marcos de Oliveira, Hellmut Eckert, Florian Pielnhofer, Amadeus-Samuel Tragl, Richard Weihrich, Bastian Joachim, Dirk Johrendt, Hubert Huppertz
We report on the first thoroughly characterized molybdenum borate, which was synthesized in a high-pressure/high-temperature experiment at 12.3 GPa/1300 °C using a Walker-type multianvil apparatus. Mo2 B4 O9 incorporates tetrahedral molybdenum clusters into an anionic borate crystal structure-a structural motif that has never been observed before in the wide field of borate crystal chemistry. The six bonding molecular orbitals of the [Mo4 ] tetrahedron are completely filled with 12 electrons, which are fully delocalized over the four molybdenum atoms...
April 21, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28427680/numerical-modelling-of-ultrasonic-waves-in-a-bubbly-newtonian-liquid-using-a-high-order-acoustic-cavitation-model
#8
G S Bruno Lebon, I Tzanakis, G Djambazov, K Pericleous, D G Eskin
To address difficulties in treating large volumes of liquid metal with ultrasound, a fundamental study of acoustic cavitation in liquid aluminium, expressed in an experimentally validated numerical model, is presented in this paper. To improve the understanding of the cavitation process, a non-linear acoustic model is validated against reference water pressure measurements from acoustic waves produced by an immersed horn. A high-order method is used to discretize the wave equation in both space and time. These discretized equations are coupled to the Rayleigh-Plesset equation using two different time scales to couple the bubble and flow scales, resulting in a stable, fast, and reasonably accurate method for the prediction of acoustic pressures in cavitating liquids...
July 2017: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/28427677/ultrasonic-hot-powder-compaction-of-ti-6al-4v
#9
Rezvan Abedini, Amir Abdullah, Yunes Alizadeh
Power ultrasonic has been recently employed in a wide variety of manufacturing processes among which ultrasonic assisted powder compaction is a promising powder materials processing technique with significant industrial applications. The products manufactured by the powder metallurgy commonly consist of residual porosities, material impurities, structural non-homogeneities and residual stress. In this paper, it is aimed to apply power ultrasonic to the hot consolidation process of Ti-6Al-4V titanium alloy powder in order to improve mechanical properties...
July 2017: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/28427663/fast-sono-assisted-ferrofluid-mediated-silver-super-adsorption-over-magnesium-ferrite-copper-sulfide-chalcogenide-with-the-aid-of-multivariate-optimization
#10
Ali Asghar Rezaei, Mostafa Hossein Beyki, Farzaneh Shemirani
This research focuses on the development of a fast ultrasonic assisted ferrofluid mediated methodology to obtain the optimum conditions for silver adsorption from aqueous solutions. For this purpose magnesium ferrite-copper sulfide chalcogenide was synthesized and employed as an efficient nanosorbent. The sorbent was characterized with energy-dispersive X-ray spectroscopy (EDX), field emission scanning electron microscopy (FE-SEM), X-ray powder diffraction (XRD) and vibrational sample magnetometry (VSM) techniques...
July 2017: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/28427646/investigate-the-ultrasound-energy-assisted-adsorption-mechanism-of-nickel-ii-ions-onto-modified-magnetic-cobalt-ferrite-nanoparticles-multivariate-optimization
#11
Fatemeh Mehrabi, Ebrahim Alipanahpour Dil
In present study, magnetic cobalt ferrite nanoparticles modified with (E)-N-(2-nitrobenzylidene)-2-(2-(2-nitrophenyl)imidazolidine-1-yl) ethaneamine (CoFe2O4-NPs-NBNPIEA) was synthesized and applied as novel adsorbent for ultrasound energy assisted adsorption of nickel(II) ions (Ni(2+)) from aqueous solution. The prepared adsorbent characterized by Fourier transforms infrared spectroscopy (FT-IR), transmission electron microscope (TEM), vibrating sample magnetometer (VSM) and X-ray diffraction (XRD). The dependency of adsorption percentage to variables such as pH, initial Ni(2+) ions concentration, adsorbent mass and ultrasound time were studied with response surface methodology (RSM) by considering the desirable functions...
July 2017: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/28427632/ultrasonic-treatment-of-cofe2o4-b2o3-sio2-as-a-new-hybrid-magnetic-composite-nanostructure-and-catalytic-application-in-the-synthesis-of-dihydroquinazolinones
#12
Ali Maleki, Morteza Aghaei, Hamid Reza Hafizi-Atabak, Mohammad Ferdowsi
New hybrid magnetic composite nanostructure are prepared via ultrasonic treatment by glass-ceramic method, characterized by field-emission scanning electron microscopy (FE-SEM), X-ray diffraction (XRD), vibrating sample magnetometer (VSM), energy-dispersive X-ray (EDX), element distribution image (EDX mapping), thermal gravimetric analysis (TGA)/differential thermal analysis (DTA) and N2 adsorption-desorption by Brunauer-Emmett-Teller (BET) analyses. Then, the catalytic activity of the prepared CoFe2O4@B2O3-SiO2 nanoparticles was tested in the synthesis of 2-substituted-3-(phenylamino)-dihydroquinazolin-4(1H)-ones in deep eutectic solvent (DES) based on choline chloride as an eco-friendly and recyclable media...
July 2017: Ultrasonics Sonochemistry
https://www.readbyqxmd.com/read/28427544/what-s-the-secret-behind-the-benefits-of-whole-body-vibration-training-in-patients-with-copd-a-randomized-controlled-trial
#13
Rainer Gloeckl, Inga Jarosch, Ulrike Bengsch, Magdalena Claus, Tessa Schneeberger, Vasileios Andrianopoulos, Jeffrey W Christle, Wolfgang Hitzl, Klaus Kenn
BACKGROUND: Several studies have shown that whole-body vibration training (WBVT) improves exercise capacity in patients with severe COPD. The aim of this study was to investigate the determinants of improved exercise capacity following WBVT. METHODS: Seventy-four COPD patients (FEV1: 34 ± 9%predicted) were recruited during a 3-week inpatient pulmonary rehabilitation (PR) program. Conventional endurance and strength exercises were supplemented with self-paced dynamic squat training sessions (4bouts*2min, 3times/wk)...
May 2017: Respiratory Medicine
https://www.readbyqxmd.com/read/28426726/vibrotactile-stimulation-a-non-pharmacological-intervention-for-opioid-exposed-newborns
#14
Ian Zuzarte, Premananda Indic, Bruce Barton, David Paydarfar, Francis Bednarek, Elisabeth Bloch-Salisbury
OBJECTIVE: To examine the therapeutic potential of stochastic vibrotactile stimulation (SVS) as a complementary non-pharmacological intervention for withdrawal in opioid-exposed newborns. STUDY DESIGN: A prospective, within-subjects single-center study was conducted in 26 opioid-exposed newborns (>37 weeks; 16 male) hospitalized since birth and treated pharmacologically for Neonatal Abstinence Syndrome. A specially-constructed mattress delivered low-level SVS (30-60Hz, 10-12μm RMS), alternated in 30-min intervals between continuous vibration (ON) and no vibration (OFF) over a 6-8 hr session...
2017: PloS One
https://www.readbyqxmd.com/read/28426437/supersonic-transient-magnetic-resonance-elastography-for-quantitative-assessment-of-tissue-elasticity
#15
Yu Liu, Jingfei Liu, Brett Z Fite, Josquin Foiret, Asaf Ilovitsh, J Kent Leach, Erik Dumont, Charles F Caskey, Katherine W Ferrara
Non-invasive, quantitative methods to assess the properties of biological tissues are needed for many therapeutic and tissue engineering applications. Magnetic resonance elastography (MRE) has historically relied on external vibration to generate periodic shear waves. In order to focally assess a biomaterial or to monitor the response to ablative therapy, the interrogation of a specific region of interest by a focused beam is desirable and transient MRE (t-MRE) techniques have previously been developed to accomplish this goal...
April 20, 2017: Physics in Medicine and Biology
https://www.readbyqxmd.com/read/28426290/development-of-a-thoracic-personal-sampler-system-for-co-sampling-of-sulfuric-acid-mist-and-sulfur-dioxide-gas
#16
Chih-Hsiang Chien, Alexandros Theodore, Chufan Zhou, Chang-Yu Wu, Yu-Mei Hsu, Brian Birky
A novel personal sampler was designed to measure inorganic acid mists and gases for determining human exposure levels to these acids in workplaces. This sampler consists of (1) a parallel impactor for classifying aerosol by size following the ISO/CEN/ACGIH defined human thoracic fraction, (2) a cellulose filter to collect the residual acid mist but allowing penetration of sulfur dioxide gas, and (3) an accordion-shaped porous membrane denuder (aPMD) for adsorbing the penetrating sulfur dioxide gas. Acid-resistant PTFE was chosen as the housing material to minimize sampling interference...
April 20, 2017: Journal of Occupational and Environmental Hygiene
https://www.readbyqxmd.com/read/28425912/how-spatial-release-from-masking-may-fail-to-function-in-a-highly-directional-auditory-system
#17
Norman Lee, Andrew C Mason
Spatial release from masking (SRM) occurs when spatial separation between a signal and masker decreases masked thresholds. The mechanically-coupled ears of Ormia ochracea are specialized for hyperacute directional hearing, but the possible role of SRM, or whether such specializations exhibit limitations for sound source segregation, is unknown. We recorded phonotaxis to a cricket song masked by band-limited noise. With a masker, response thresholds increased and localization was diverted away from the signal and masker...
April 20, 2017: ELife
https://www.readbyqxmd.com/read/28425710/solvation-structure-of-1-3-butanediol-in-aqueous-binary-solvents-with-acetonitrile-1-4-dioxane-and-dimethyl-sulfoxide-studied-by-ir-nmr-and-molecular-dynamics-simulation
#18
Toshiyuki Takamuku, Yasuhito Higuma, Masaru Matsugami, Takahiro To, Tatsuya Umecky
The solvation structure of 1,3-butanediol (1,3-BD) in aqueous binary solvents of acetonitrile (AN), 1,4-dioxane (DIO), and dimethyl sulfoxide (DMSO) at various mole fractions of organic solvent xOS has been clarified by means of infrared (IR) and 1H and 13C NMR. The change in the wavenumber of O-H stretching vibration of 1,3-BD in the three systems suggested that water molecules which are initially hydrogen-bonded with the 1,3-BD hydroxyl groups in the water solvent (xOS = 0) are more significantly replaced by organic solvent molecules in the order of DMSO > DIO > AN...
April 20, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28425516/mechanical-and-vibrational-characterization-of-amyloid-like-het-s-nanosheets-based-on-the-skewed-plate-theory
#19
Hyun Joon Chang, Myeongsang Lee, Jae In Kim, Gwonchan Yoon, Sungsoo Na
Pathological amyloidogenic prion proteins have a toxic effect on functional cells in the human cerebrum because of poor degradability and the tendency to accumulate in an uncontrolled manner under physiological conditions. HET-s, a fungal prion protein, is known to undergo conformational variations from fibrillar to nanosheet structures during a change from low to high pH conditions. It has been said that this conformational change can lead to self-propagation by nucleating on the lateral surface of singlet fibrils...
April 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28424825/a-magnetized-nanoparticle-based-solid-phase-extraction-procedure-followed-by-inductively-coupled-plasma-atomic-emission-spectrometry-to-determine-arsenic-lead-and-cadmium-in-water-milk-indian-rice-and-red-tea
#20
Salameh Azimi, Zarrin Es'haghi
A sensitive and simple method using magnetic multi-walled carbon nanotube (MWCNTs-Fe3O4 MNP), as the adsorbent, has been successfully developed for extraction and pre-concentration of arsenic, lead and cadmium with detection by inductively coupled plasma-atomic emission spectroscopy (ICP-AES). The nanosorbent was characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction pattern (XRD), vibrating sample magnetometer (VSM) and transmission electron microscopy (TEM). The key factors affecting the signal intensity such as pH, adsorbent amount, etc...
April 19, 2017: Bulletin of Environmental Contamination and Toxicology
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