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https://www.readbyqxmd.com/read/29221393/equation-of-state-and-helmholtz-free-energy-for-the-atomic-system-of-the-repulsive-lennard-jones-particles
#1
Ali Mirzaeinia, Farzaneh Feyzi, Seyed Majid Hashemianzadeh
Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6≤T*≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0...
December 7, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29220577/from-solvent-free-to-dilute-electrolytes-essential-components-for-a-continuum-theory
#2
Nir Gavish, Doron Elad, Arik Yochelis
The increasing number of experimental observations on highly concentrated electrolytes and ionic liquids show qualitative features that are distinct from dilute or moderately concentrated electrolytes, such as self-assembly, multiple-time relaxation, and under-screening, which all impact the emergence of fluid/solid interfaces, and transport in these systems. Since these phenomena are not captured by existing mean field models of electrolytes, there is a paramount need for a continuum framework for highly concentrated electrolytes and ionic liquids...
December 8, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/29214641/an-app-to-enhance-resident-education-in-otolaryngology
#3
Wayne D Hsueh, John P Bent, Howard S Moskowitz
OBJECTIVE: Technological change is leading to an evolution in medical education. The objective of our study was to assess the impact of a medical knowledge app, called PulseQD, on resident education within our otolaryngology-head and neck surgery department at Montefiore Medical Center, Albert Einstein College of Medicine (Bronx, NY). METHODS: A prospective cohort study was conducted within the Department of Otolaryngology-Head and Neck Surgery from July 2016 to June 2017...
December 7, 2017: Laryngoscope
https://www.readbyqxmd.com/read/29211823/identifying-functionally-informative-evolutionary-sequence-profiles
#4
Nelson Gil, Andras Fiser
Motivation: Multiple sequence alignments (MSAs) can provide essential input to many bioinformatics applications, including protein structure prediction and functional annotation. However, the optimal selection of sequences to obtain a biologically informative MSAs for such purposes is poorly-explored, and has traditionally been performed manually. Results: We present SAMMI, an automated, sequence-based approach to objectively select an optimal MSA from a large set of alternatives sampled from a general sequence database search...
December 1, 2017: Bioinformatics
https://www.readbyqxmd.com/read/29197274/electronic-structure-of-the-bao-molecule-with-dipole-moments-and-ro-vibrational-calculations
#5
Mohamed Khatib, Mahmoud Korek
The twenty-three low-lying electronic states (singlet and triplet) of the BaO molecule have been studied by using an ab initio method. These electronic states have been investigated by using the Complete Active Apace Self-Consistent Field (CASSCF) followed by multi-reference configuration interaction (MRCI+Q) with Davidson correction. The potential energy curves, the internuclear distance Re, the harmonic frequency ωe, the rotational constant Be, the electronic energy with respect to the ground state Te and the static and transition dipole moment have been investigated...
November 29, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/29195332/models-of-spin-orbit-coupled-oligomers
#6
G Gligorić, A Radosavljević, J Petrović, A Maluckov, Lj Hadžievski, B A Malomed
We address the stability and dynamics of eigenmodes in linearly shaped strings (dimers, trimers, tetramers, and pentamers) built of droplets in a binary Bose-Einstein condensate (BEC). The binary BEC is composed of atoms in two pseudo-spin states with attractive interactions, dressed by properly arranged laser fields, which induce the (pseudo-) spin-orbit (SO) coupling. We demonstrate that the SO-coupling terms help to create eigenmodes of particular types in the strings. Dimer, trimer, and pentamer eigenmodes of the linear system, which correspond to the zero eigenvalue (EV, alias chemical potential) extend into the nonlinear ones, keeping an exact analytical form, while tetramers do not admit such a continuation, because the respective spectrum does not contain a zero EV...
November 2017: Chaos
https://www.readbyqxmd.com/read/29195279/measurement-of-the-na2-51%C3%AE-g-%C3%A2-a1%C3%AE-u-and-61%C3%AE-g-%C3%A2-a1%C3%AE-u-transition-dipole-moments-using-optical-optical-double-resonance-and-autler-townes-spectroscopy
#7
Aydin Sanli, Xinhua Pan, Sylvie Magnier, John Huennekens, A Marjatta Lyyra, Ergin H Ahmed
Accurate knowledge of transition dipole moment matrix elements is crucial since important parameters associated with the interaction of light with matter, such as emission and absorption line intensities, lifetimes, and Einstein coefficients, depend on these matrix elements. We report here an experimental study of the Na2 51Σg+↔A1Σu+ and 61Σg+↔A1Σu+ electronic transition dipole moments and their dependence on internuclear distance. We have measured absolute transition dipole matrix elements for ro-vibrational transitions of the Na2 51Σg+↔A1Σu+ and 61Σg+↔A1Σu+ electronic transitions using Autler-Townes and optical-optical double resonance spectroscopy, and we compare the results to ab initio theoretical values [A...
November 28, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29192503/dynamics-of-nanoparticles-in-entangled-polymer-solutions
#8
Pooja Nath, Rahul Mangal, Ferdinand Friedrich Erich Kohle, Snehashis Choudhury, Suresh Narayanan, Ulrich B Wiesner, Lynden A Archer
The mean square displacement of nanoparticle probes dispersed in simple isotropic liquids and in polymer solutions is interrogated using Fluorescence Correlation Spectroscopy (FCS) and single particle tracking (SPT) experiments. Probe dynamics in different regimes of particle diameter (d) relative to characteristic polymer length scales, including the correlation length (ξ), the entanglement mesh size (a) and radius of gyration (Rg), are investigated. In simple fluids and for polymer solutions in which d > Rg, long-time particle dynamics obey random walk statistics , with the bulk zero-shear viscosity of the polymer solution determining the frictional resistance to particle motion...
December 1, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29180049/self-assembled-supramolecular-hydrogels-formed-by-biodegradable-pla-cs-diblock-copolymers-and-%C3%AE-cyclodextrin-for-controlled-dual-drug-delivery
#9
Yong Hu, XiaoYong Wu, Xu JinRui
The supramolecular hydrogel based on inclusion complexation between PLA/CS diblock copolymer and β-CD has been demonstrated. The PLA/CS diblock copolymer confirmed by FIIR and 1HNMR were synthesized by in situ polymerization. The supramolecular hydrogel formed due to the complexation of PLA/CS with β-cyclodextrin was demonstrated by XRD and FIIR analysis. These results indicate that the carbonyl groups of PLA can form hydrogen bonds with the hydroxyl groups of β-CD and CS in the complexes. The supramolecular hydrogel presented a porous network structure observed by positive fluorescence microscopy (PFM) was found to be thixotropic and reversibl...
November 24, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/29168978/excitations-in-the-quantum-liquid-4-he-a-review
#10
H R Glyde
Progress made in measuring and interpreting the elementary excitations of superfluid and normal liquid [Formula: see text] in the past 25 years is reviewed. The goal is to bring up to date the data, calculations and our understanding of the excitations since the books and reviews of the early 1990s. Only bulk liquid [Formula: see text] is considered. Reference to liquid [Formula: see text], mixtures, reduced dimensions (films and confined helium) is made where useful to enhance interpretation. The focus is on the excitations as measured by inelastic neutron scattering methods...
November 23, 2017: Reports on Progress in Physics
https://www.readbyqxmd.com/read/29166055/the-entropy-of-a-complex-molecule
#11
Gérôme Faure, Rafael Delgado-Buscalioni, Pep Español
Entropy is a central concept in the theory of coarse-graining. Through Einstein's formula, it provides the equilibrium probability distribution of the coarse-grained variables used to describe the system of interest. We study with molecular dynamics simulations the equilibrium probability distribution of thermal blobs representing at a coarse-grained level star polymer molecules in melt. Thermal blobs are characterized by the positions and momenta of the centers of mass, and internal energies of the molecules...
June 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29161049/on-the-empirical-analysis-of-optical-kerr-effect-spectra-a-case-for-constraint
#12
John S Bender, John T Fourkas, Benoit Coasne
Ultrafast optical Kerr effect (OKE) spectroscopy is a widely used method for studying the depolarized, Raman-active intermolecular dynamics of liquids. Through appropriate manipulation of OKE data, it is possible to determine the reduced spectral density (RSD), which is the Bose-Einstein-corrected, low-frequency Raman spectrum with the contribution of diffusive reorientation removed. OKE RSDs for van der Waals liquids can often be fit well to an empirical function that is the sum of a Bucaro-Litovitz function and an antisymmetrized Gaussian (AG)...
November 21, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/29150674/quantum-steerability-based-on-joint-measurability
#13
Zhihua Chen, Xiangjun Ye, Shao-Ming Fei
Occupying a position between entanglement and Bell nonlocality, Einstein-Podolsky-Rosen (EPR) steering has attracted increasing attention in recent years. Many criteria have been proposed and experimentally implemented to characterize EPR-steering. Nevertheless, only a few results are available to quantify steerability using analytical results. In this work, we propose a method for quantifying the steerability in two-qubit quantum states in the two-setting EPR-steering scenario, using the connection between joint measurability and steerability...
November 17, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29148739/uv-peracetic-acid-for-degradation-of-pharmaceuticals-and-reactive-species-evaluation
#14
Meiquan Cai, Peizhe Sun, Liqiu Zhang, Ching-Hua Huang
Peracetic acid (PAA) is a widely used disinfectant, and combined UV light with PAA (i.e. UV/PAA) can be a novel advanced oxidation process for elimination of water contaminants. This study is among the first to evaluate the photolysis of PAA under UV irradiation (254 nm) and degradation of pharmaceuticals by UV/PAA. PAA exhibited high quantum yields (Φ254nm = 1.20 and 2.09 mol·Einstein-1 for the neutral (PAA0) and anionic (PAA-) species, respectively) and also showed scavenging effects on hydroxyl radicals (k•OH/PAA0 = (9...
November 17, 2017: Environmental Science & Technology
https://www.readbyqxmd.com/read/29147698/molecular-spin-qudits-for-quantum-algorithms
#15
REVIEW
Eufemio Moreno-Pineda, Clément Godfrin, Franck Balestro, Wolfgang Wernsdorfer, Mario Ruben
Presently, one of the most ambitious technological goals is the development of devices working under the laws of quantum mechanics. One prominent target is the quantum computer, which would allow the processing of information at quantum level for purposes not achievable with even the most powerful computer resources. The large-scale implementation of quantum information would be a game changer for current technology, because it would allow unprecedented parallelised computation and secure encryption based on the principles of quantum superposition and entanglement...
November 17, 2017: Chemical Society Reviews
https://www.readbyqxmd.com/read/29146963/chemical-potential-of-quasi-equilibrium-magnon-gas-driven-by-pure-spin-current
#16
V E Demidov, S Urazhdin, B Divinskiy, V D Bessonov, A B Rinkevich, V V Ustinov, S O Demokritov
Pure spin currents provide the possibility to control the magnetization state of conducting and insulating magnetic materials. They allow one to increase or reduce the density of magnons, and achieve coherent dynamic states of magnetization reminiscent of the Bose-Einstein condensation. However, until now there was no direct evidence that the state of the magnon gas subjected to spin current can be treated thermodynamically. Here, we show experimentally that the spin current generated by the spin-Hall effect drives the magnon gas into a quasi-equilibrium state that can be described by the Bose-Einstein statistics...
November 17, 2017: Nature Communications
https://www.readbyqxmd.com/read/29142281/the-phase-diagram-and-stability-of-trapped-d-dimensional-spin-orbit-coupled-bose-einstein-condensate
#17
Zi-Fa Yu, Ju-Kui Xue
By variational analysis and direct numerical simulation, we study the phase transition and stability of a trapped D-dimensional Bose-Einstein condensate with spin-orbit coupling. The complete phase and stability diagrams of the system are presented in full parameter space, while the collapse dynamics induced by the mean-filed attraction and the mechanism for stabilizing the collapse by spin-orbit coupling are illustrated explicitly. Particularly, a full and deep understanding of the dependence of phase transition and stability mechanism on geometric dimensionality and external trap potential is revealed...
November 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29142262/observation-of-replica-symmetry-breaking-in-disordered-nonlinear-wave-propagation
#18
Davide Pierangeli, Andrea Tavani, Fabrizio Di Mei, Aharon J Agranat, Claudio Conti, Eugenio DelRe
A landmark of statistical mechanics, spin-glass theory describes critical phenomena in disordered systems that range from condensed matter to biophysics and social dynamics. The most fascinating concept is the breaking of replica symmetry: identical copies of the randomly interacting system that manifest completely different dynamics. Replica symmetry breaking has been predicted in nonlinear wave propagation, including Bose-Einstein condensates and optics, but it has never been observed. Here, we report the experimental evidence of replica symmetry breaking in optical wave propagation, a phenomenon that emerges from the interplay of disorder and nonlinearity...
November 15, 2017: Nature Communications
https://www.readbyqxmd.com/read/29141422/coverage-dependent-molecular-assembly-of-anthraquinone-on-au-111
#19
Andrew S DeLoach, Brad R Conrad, T L Einstein, Daniel B Dougherty
A scanning tunneling microscopy study of anthraquinone (AQ) on the Au(111) surface shows that the molecules self-assemble into several structures depending on the local surface coverage. At high coverages, a close-packed saturated monolayer is observed, while at low coverages, mobile surface molecules coexist with stable chiral hexamer clusters. At intermediate coverages, a disordered 2D porous network interlinking close-packed islands is observed in contrast to the giant honeycomb networks observed for the same molecule on Cu(111)...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29141415/contribution-to-viscosity-from-the-structural-relaxation-via-the-atomic-scale-green-kubo-stress-correlation-function
#20
V A Levashov
We studied the connection between the structural relaxation and viscosity for a binary model of repulsive particles in the supercooled liquid regime. The used approach is based on the decomposition of the macroscopic Green-Kubo stress correlation function into the correlation functions between the atomic level stresses. Previously we used the approach to study an iron-like single component system of particles. The role of vibrational motion has been addressed through the demonstration of the relationship between viscosity and the shear waves propagating over large distances...
November 14, 2017: Journal of Chemical Physics
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