A general mixture theory. I. Mixtures of spherical molecules
Hamad, Esam Z.
1996-08-01
We present a new general theory for obtaining mixture properties from the pure species equations of state. The theory addresses the composition and the unlike interactions dependence of mixture equation of state. The density expansion of the mixture equation gives the exact composition dependence of all virial coefficients. The theory introduces multiple-index parameters that can be calculated from binary unlike interaction parameters. In this first part of the work, details are presented for the first and second levels of approximations for spherical molecules. The second order model is simple and very accurate. It predicts the compressibility factor of additive hard spheres within simulation uncertainty (equimolar with size ratio of three). For nonadditive hard spheres, comparison with compressibility factor simulation data over a wide range of density, composition, and nonadditivity parameter, gave an average error of 2%. For mixtures of Lennard-Jones molecules, the model predictions are better than the Weeks-Chandler-Anderson perturbation theory.
Kozlov, D N; Kobtsev, V D; Stel'makh, O M; Smirnov, Valery V; Stepanov, E V
2013-01-01
Employing the methods of linear absorption spectroscopy and nonlinear four-wave mixing spectroscopy using laserinduced gratings we have simultaneously measured the local concentrations of H 2 O molecules and the gas temperature in the process of the H 2 – O 2 mixture heating. During the measurements of the deactivation rates of pulsed-laser excited singlet oxygen O 2 (b 1 Σ + g ) in collisions with H 2 in the range 294 – 850 K, the joint use of the two methods made it possible to determine the degree of hydrogen oxidation at a given temperature. As the mixture is heated, H 2 O molecules are formed by 'dark' reactions of H 2 with O 2 in the ground state. The experiments have shown that the measurements of tunable diode laser radiation absorption along an optical path through the inhomogeneously heated gas mixture in a cell allows high-accuracy determination of the local H 2 O concentration in the O 2 laser excitation volume, if the gas temperature in this volume is known. When studying the collisional deactivation of O 2 (b 1 Σ + g ) molecules, the necessary measurements of the local temperature can be implemented using laser-induced gratings, arising due to spatially periodic excitation of O 2 (X 3 Σ - g ) molecules to the b 1 Σ + g state by radiation of the pump laser of the four-wave mixing spectrometer. (laser spectroscopy)
Optimal designs for linear mixture models
Mendieta, E.J.; Linssen, H.N.; Doornbos, R.
1975-01-01
In a recent paper Snee and Marquardt [8] considered designs for linear mixture models, where the components are subject to individual lower and/or upper bounds. When the number of components is large their algorithm XVERT yields designs far too extensive for practical purposes. The purpose of this
Optimal designs for linear mixture models
Mendieta, E.J.; Linssen, H.N.; Doornbos, R.
1975-01-01
In a recent paper Snee and Marquardt (1974) considered designs for linear mixture models, where the components are subject to individual lower and/or upper bounds. When the number of components is large their algorithm XVERT yields designs far too extensive for practical purposes. The purpose of
Rotational partition functions for linear molecules
McDowell, R.S.
1988-01-01
An accurate closed-form expression for the rotational partition function of linear polyatomic molecules in 1 summation electronic states is derived, including the effect of nuclear spin (significant at very low temperatures) and of quartic and sextic centrifugal distortion terms (significant at moderate and high temperatures). The proper first-order quantum correction to the classical rigid-rotator partition function is shown to yield Q/sub r/ ≅β -1 exp(β/3), where βequivalenthcB/kT and B is the rotational constant in cm -1 ; for β≥0.2 additional power-series terms in β are necessary. Comparison between the results of this treatment and exact summations are made for HCN and C 2 H 2 at temperatures from 2 to 5000 K, including separate evaluation of the contributions of nuclear spin and centrifugal distortion
A linear algebraic approach to electron-molecule collisions
Collins, L.A.; Schnieder, B.I.
1982-01-01
The linear algebraic approach to electron-molecule collisions is examined by firstly deriving the general set of coupled integrodifferential equations that describe electron collisional processes and then describing the linear algebraic approach for obtaining a solution to the coupled equations. Application of the linear algebraic method to static-exchange, separable exchange and effective optical potential, is examined. (U.K.)
Quantum Phases of Atom-Molecule Mixtures of Fermionic Atoms
Lopez, Nicolas; Tsai, Shan-Wen
2009-11-01
Cold atom experiments have observed atom-molecule mixtures by tuning the interactions between particles.footnotetextM.L. Olsen, J. D. Perreault, T. D. Cumby, and D. S. Jin, Phys. Rev. A 80, 030701(R) (2009) We study many particle interactions by examaning a simple model that describes the destruction of fermionic atom pairs to form single bosonic molecules and vice versa. A set of functional Renomalization Group equationsfootnotetextR. Shankar, Rev. Mod. Phys., Vol 66 No. 1, January 1994^,footnotetextS.W. Tsai, A.H. Castro Neto, R. Shankar, D.K. Campbell, Phys. Rev. B 72, 054531 (2005) describing these processes are set up and solved numerically. The Self Energy of the fermions are attained as a function of frequency and we search for frequency dependent instabilities that could denote a transition from a disordered liquid to a BCS phase. (Financial support from NSF DMR-084781 and UC-Lab Fees Research Program.)
Linear kinetic theory and particle transport in stochastic mixtures
Pomraning, G.C. [Univ. of California, Los Angeles, CA (United States)
1995-12-31
We consider the formulation of linear transport and kinetic theory describing energy and particle flow in a random mixture of two or more immiscible materials. Following an introduction, we summarize early and fundamental work in this area, and we conclude with a brief discussion of recent results.
Phylogenetic mixtures and linear invariants for equal input models.
Casanellas, Marta; Steel, Mike
2017-04-01
The reconstruction of phylogenetic trees from molecular sequence data relies on modelling site substitutions by a Markov process, or a mixture of such processes. In general, allowing mixed processes can result in different tree topologies becoming indistinguishable from the data, even for infinitely long sequences. However, when the underlying Markov process supports linear phylogenetic invariants, then provided these are sufficiently informative, the identifiability of the tree topology can be restored. In this paper, we investigate a class of processes that support linear invariants once the stationary distribution is fixed, the 'equal input model'. This model generalizes the 'Felsenstein 1981' model (and thereby the Jukes-Cantor model) from four states to an arbitrary number of states (finite or infinite), and it can also be described by a 'random cluster' process. We describe the structure and dimension of the vector spaces of phylogenetic mixtures and of linear invariants for any fixed phylogenetic tree (and for all trees-the so called 'model invariants'), on any number n of leaves. We also provide a precise description of the space of mixtures and linear invariants for the special case of [Formula: see text] leaves. By combining techniques from discrete random processes and (multi-) linear algebra, our results build on a classic result that was first established by James Lake (Mol Biol Evol 4:167-191, 1987).
Linear algebraic approach to electron-molecule collisions
Schneider, B.I.; Collins, L.A.
1983-01-01
The various levels of sophistication of the linear algebraic method are discussed and its application to electron-molecule collisions of H 2 , N 2 LiH, LiF and HCl is described. 13 references, 2 tables
Piecewise Linear-Linear Latent Growth Mixture Models with Unknown Knots
Kohli, Nidhi; Harring, Jeffrey R.; Hancock, Gregory R.
2013-01-01
Latent growth curve models with piecewise functions are flexible and useful analytic models for investigating individual behaviors that exhibit distinct phases of development in observed variables. As an extension of this framework, this study considers a piecewise linear-linear latent growth mixture model (LGMM) for describing segmented change of…
Mixtures of ultracold atoms and the quest for ultracold molecules
Weidemueller, M.
2000-08-01
A cold atomic gas formed by two different species represents an intriguing system for a deeper understanding of atom-atom interactions at ultralow temperatures. We present experiments on a mixture of atomic lithium and cesium which are of particular interest regarding the formation of heteronuclear molecules on the one hand, and the prospects for sympathetic cooling of atomic gases through mutual thermalization on the other hand. A first series of experiments on interaction in presence of a near-resonant light field is performed in a two-species magneto-optical trap. The collisional properties of the lithium-cesium mixture are investigated through detailed analysis of trap-loss processes induced by the trap light. Photoassociation in an additional near-resonant laser field yields high-resolution spectra of the excited Cs 2 dimers, but shows no unambiguous indication of LiCs molecule formation. A second series of experiments on pure ground-state collisional properties utilizes an optical dipole trap formed by light that is detuned extremely far below atomic resonance (quasi-electrostatic trap). Storage times of many minutes are achieved in a particularly simple and versatile setup for both atomic species. Cooling of cesium through evaporation and thermalization by elastic collisions is observed. The evolution of temperature and particle number is compared with model simulations of evaporative cooling. Direct laser cooling of trapped cesium in the absolute energetic ground state is demonstrated. Homonuclear spin-changing collisions of ground-state cesium and lithium atoms are analyzed, and first evidence for pure ground-state collisions between atoms of different species is found. Based on the current achievements, prospects for future experiments are discussed. (orig.)
Conserved linear dynamics of single-molecule Brownian motion
Serag, Maged F.
2017-06-06
Macromolecular diffusion in homogeneous fluid at length scales greater than the size of the molecule is regarded as a random process. The mean-squared displacement (MSD) of molecules in this regime increases linearly with time. Here we show that non-random motion of DNA molecules in this regime that is undetectable by the MSD analysis can be quantified by characterizing the molecular motion relative to a latticed frame of reference. Our lattice occupancy analysis reveals unexpected sub-modes of motion of DNA that deviate from expected random motion in the linear, diffusive regime. We demonstrate that a subtle interplay between these sub-modes causes the overall diffusive motion of DNA to appear to conform to the linear regime. Our results show that apparently random motion of macromolecules could be governed by non-random dynamics that are detectable only by their relative motion. Our analytical approach should advance broad understanding of diffusion processes of fundamental relevance.
Conserved linear dynamics of single-molecule Brownian motion
Serag, Maged F.; Habuchi, Satoshi
2017-06-01
Macromolecular diffusion in homogeneous fluid at length scales greater than the size of the molecule is regarded as a random process. The mean-squared displacement (MSD) of molecules in this regime increases linearly with time. Here we show that non-random motion of DNA molecules in this regime that is undetectable by the MSD analysis can be quantified by characterizing the molecular motion relative to a latticed frame of reference. Our lattice occupancy analysis reveals unexpected sub-modes of motion of DNA that deviate from expected random motion in the linear, diffusive regime. We demonstrate that a subtle interplay between these sub-modes causes the overall diffusive motion of DNA to appear to conform to the linear regime. Our results show that apparently random motion of macromolecules could be governed by non-random dynamics that are detectable only by their relative motion. Our analytical approach should advance broad understanding of diffusion processes of fundamental relevance.
Conserved linear dynamics of single-molecule Brownian motion
Serag, Maged F.; Habuchi, Satoshi
2017-01-01
Macromolecular diffusion in homogeneous fluid at length scales greater than the size of the molecule is regarded as a random process. The mean-squared displacement (MSD) of molecules in this regime increases linearly with time. Here we show that non-random motion of DNA molecules in this regime that is undetectable by the MSD analysis can be quantified by characterizing the molecular motion relative to a latticed frame of reference. Our lattice occupancy analysis reveals unexpected sub-modes of motion of DNA that deviate from expected random motion in the linear, diffusive regime. We demonstrate that a subtle interplay between these sub-modes causes the overall diffusive motion of DNA to appear to conform to the linear regime. Our results show that apparently random motion of macromolecules could be governed by non-random dynamics that are detectable only by their relative motion. Our analytical approach should advance broad understanding of diffusion processes of fundamental relevance.
Dispersion interaction between an atom and linear molecule
Carvalho, I.L. de
1987-01-01
The Jacobi-Csanak method is adapted to the calculation of the dipole-dipole, dipole-quadrupole, quadrupole-dipole, and quadrupole-quadrupole terms of the dispersion energy of an atom-linear molecule system. The angle-dependent parts of the Born amplitudes for the linear molecule are represented by real spherical harmonics. The dispersion energy is finite at all distances and reproduces the usual expression in the asymptotic region (R≥4.7 (angstrom)). In the intermediary region (2.4(angstrom) ≤ R [pt
Linear kinetic theory and particle transport in stochastic mixtures
Pomraning, G.C.
1994-03-01
The primary goal in this research is to develop a comprehensive theory of linear transport/kinetic theory in a stochastic mixture of solids and immiscible fluids. The statistics considered correspond to N-state discrete random variables for the interaction coefficients and sources, with N denoting the number of components of the mixture. The mixing statistics studied are Markovian as well as more general statistics, such as renewal processes. A further goal of this work is to demonstrate the applicability of the formalism to real world engineering problems. This three year program was initiated June 15, 1993 and has been underway nine months. Many significant results have been obtained, both in the formalism development and in representative applications. These results are summarized by listing the archival publications resulting from this grant, including the abstracts taken directly from the papers
Yoo, Hyejin
2012-10-25
Perylenediimide (PDI) molecules are promising building blocks for photophysical studies of electronic interactions within multichromophore arrays. Such PDI arrays are important materials for fabrication of molecular nanodevices such as organic light-emitting diodes, organic semiconductors, and biosensors because of their high photostability, chemical and physical inertness, electron affinity, and high tinctorial strength over the entire visible spectrum. In this work, PDIs have been organized into linear (L3) and trefoil (T3) trimer molecules and investigated by single-molecule fluorescence microscopy to probe the relationship between molecular structures and interchromophoric electronic interactions. We found a broad distribution of coupling strengths in both L3 and T3 and hence strong/weak coupling between PDI units by monitoring spectral peak shifts in single-molecule fluorescence spectra upon sequential photobleaching of each constituent chromophore. In addition, we used a wide-field defocused imaging technique to resolve heterogeneities in molecular structures of L3 and T3 embedded in a PMMA polymer matrix. A systematic comparison between the two sets of experimental results allowed us to infer the correlation between intermolecular interactions and molecular structures. Our results show control of the PDI intermolecular interactions using suitable multichromophoric structures. © 2012 American Chemical Society.
Yoo, Hyejin; Furumaki, Shu; Yang, Jaesung; Lee, Ji-Eun; Chung, Heejae; Oba, Tatsuya; Kobayashi, Hiroyuki; Rybtchinski, Boris; Wilson, Thea M.; Wasielewski, Michael R.; Vacha, Martin; Kim, Dongho
2012-01-01
Perylenediimide (PDI) molecules are promising building blocks for photophysical studies of electronic interactions within multichromophore arrays. Such PDI arrays are important materials for fabrication of molecular nanodevices such as organic light-emitting diodes, organic semiconductors, and biosensors because of their high photostability, chemical and physical inertness, electron affinity, and high tinctorial strength over the entire visible spectrum. In this work, PDIs have been organized into linear (L3) and trefoil (T3) trimer molecules and investigated by single-molecule fluorescence microscopy to probe the relationship between molecular structures and interchromophoric electronic interactions. We found a broad distribution of coupling strengths in both L3 and T3 and hence strong/weak coupling between PDI units by monitoring spectral peak shifts in single-molecule fluorescence spectra upon sequential photobleaching of each constituent chromophore. In addition, we used a wide-field defocused imaging technique to resolve heterogeneities in molecular structures of L3 and T3 embedded in a PMMA polymer matrix. A systematic comparison between the two sets of experimental results allowed us to infer the correlation between intermolecular interactions and molecular structures. Our results show control of the PDI intermolecular interactions using suitable multichromophoric structures. © 2012 American Chemical Society.
Determining the optimal size of small molecule mixtures for high throughput NMR screening
Mercier, Kelly A.; Powers, Robert
2005-01-01
High-throughput screening (HTS) using NMR spectroscopy has become a common component of the drug discovery effort and is widely used throughout the pharmaceutical industry. NMR provides additional information about the nature of small molecule-protein interactions compared to traditional HTS methods. In order to achieve comparable efficiency, small molecules are often screened as mixtures in NMR-based assays. Nevertheless, an analysis of the efficiency of mixtures and a corresponding determination of the optimum mixture size (OMS) that minimizes the amount of material and instrumentation time required for an NMR screen has been lacking. A model for calculating OMS based on the application of the hypergeometric distribution function to determine the probability of a 'hit' for various mixture sizes and hit rates is presented. An alternative method for the deconvolution of large screening mixtures is also discussed. These methods have been applied in a high-throughput NMR screening assay using a small, directed library
Superlattice configurations in linear chain hydrocarbon binary mixtures
Unknown
Long-chain alkanes; binary mixtures; superlattices; discrete orientational changes. 1. Introduction ... tem and a model of superlattice configuration was proposed4, in terms of .... C18 system,4 the angle with value = 3⋅3° was seen to play an ...
Superlattice configurations in linear chain hydrocarbon binary mixtures
monoclinic, monoclinic-monoclinic) are realizable, because of discrete orientational changes in the alignment of molecules of -C28H58 hydrocarbon, through an angle , where = 1, 2, 3 … and angle has an average value of 3.3°.
Fully synthetic phage-like system for screening mixtures of small molecules in live cells.
Byk, Gerardo; Partouche, Shirly; Weiss, Aryeh; Margel, Shlomo; Khandadash, Raz
2010-05-10
A synthetic "phage-like" system was designed for screening mixtures of small molecules in live cells. The core of the system consists of 2 mum diameter cross-linked monodispersed microspheres bearing a panel of fluorescent tags and peptides or small molecules either directly synthesized or covalently conjugated to the microspheres. The microsphere mixtures were screened for affinity to cell line PC-3 (prostate cancer model) by incubation with live cells, and as was with phage-display peptide methods, unbound microspheres were removed by repeated washings followed by total lysis of cells and analysis of the bound microspheres by flow-cytometry. Similar to phage-display peptide screening, this method can be applied even in the absence of prior information about the cellular targets of the candidate ligands, which makes the system especially interesting for selection of molecules with high affinity for desired cells, tissues, or tumors. The advantage of the proposed system is the possibility of screening synthetic non-natural peptides or small molecules that cannot be expressed and screened using phage display libraries. A library composed of small molecules synthesized by the Ugi reaction was screened, and a small molecule, Rak-2, which strongly binds to PC-3 cells was found. Rak-2 was then individually synthesized and validated in a complementary whole cell-based binding assay, as well as by live cell microscopy. This new system demonstrates that a mixture of molecules bound to subcellular sized microspheres can be screened on plated cells. Together with other methods using subcellular sized particles for cellular multiplexing, this method represents an important milestone toward high throughput screening of mixtures of small molecules in live cells and in vivo with potential applications in the fields of drug delivery and diagnostic imaging.
Non-linearity parameter of binary liquid mixtures at elevated pressures
. Ultrasonic studies in liquid mixtures provide valuable information about structure and interaction in such systems. The present investigation comprises of theoretical evaluation of the acoustic non-linearity parameter / of four binary liquid ...
Purtov, K V; Burakova, L P; Puzyr, A P; Bondar, V S
2008-01-01
Nanodiamonds synthesized by detonation have been found not to immobilize the ring form of pUC19 plasmid DNA. Linear pUC19 molecules with blunt ends, prepared by restriction of the initial ring form of pUC19 DNA, and linear 0.25-10 kb DNA fragments are adsorbed on nanodiamonds. The amount of adsorbed linear DNA molecules depends on the size of the molecules and the size of the nanodiamond clusters
Evaluation of synthetic linear motor-molecule actuation energetics
Brough, Branden; Northrop, Brian H.; Schmidt, Jacob J.; Tseng, Hsian-Rong; Houk, Kendall N.; Stoddart, J. Fraser; Ho, Chih-Ming
2006-01-01
By applying atomic force microscope (AFM)-based force spectroscopy together with computational modeling in the form of molecular force-field simulations, we have determined quantitatively the actuation energetics of a synthetic motor-molecule. This multidisciplinary approach was performed on specifically designed, bistable, redox-controllable [2]rotaxanes to probe the steric and electrostatic interactions that dictate their mechanical switching at the single-molecule level. The fusion of expe...
Superradiance Effects in the Linear and Nonlinear Optical Response of Quantum Dot Molecules
Sitek, A.; Machnikowski, P.
2008-11-01
We calculate the linear optical response from a single quantum dot molecule and the nonlinear, four-wave-mixing response from an inhomogeneously broadened ensemble of such molecules. We show that both optical signals are affected by the coupling-dependent superradiance effect and by optical interference between the two polarizations. As a result, the linear and nonlinear responses are not identical.
Burham, Norhafizah; Azlan Hamzah, Azrul; Yunas, Jumril; Yeop Majlis, Burhanuddin
2017-07-01
This paper presents a technique for separating biological molecules in mixture using nanoporous silicon membrane. Nanopores were formed using electrochemical etching process (ECE) by etching a prefabricated silicon membrane in hydrofluoric acid (HF) and ethanol, and then directly bonding it with PDMS to form a complete filtration system for separating biological molecules. Tygon S3™ tubings were used as fluid interconnection between PDMS molds and silicon membrane during testing. Electrochemical etching parameters were manipulated to control pore structure and size. In this work, nanopores with sizes of less than 50 nm, embedded on top of columnar structures have been fabricated using high current densities and variable HF concentrations. Zinc oxide was diluted with deionized (DI) water and mixed with biological molecules and non-biological particles, namely protein standard, serum albumin and sodium chloride. Zinc oxide particles were trapped on the nanoporous silicon surface, while biological molecules of sizes up to 12 nm penetrated the nanoporous silicon membrane. The filtered particles were inspected using a Zetasizer Nano SP for particle size measurement and count. The Zetasizer Nano SP results revealed that more than 95% of the biological molecules in the mixture were filtered out by the nanoporous silicon membrane. The nanoporous silicon membrane fabricated in this work is integratable into bio-MEMS and Lab-on-Chip components to separate two or more types of biomolecules at once. The membrane is especially useful for the development of artificial kidney.
Phase diagrams for an ideal gas mixture of fermionic atoms and bosonic molecules
Williams, J. E.; Nygaard, Nicolai; Clark, C. W.
2004-01-01
We calculate the phase diagrams for a harmonically trapped ideal gas mixture of fermionic atoms and bosonic molecules in chemical and thermal equilibrium, where the internal energy of the molecules can be adjusted relative to that of the atoms by use of a tunable Feshbach resonance. We plot...... diagrams obtained in recent experiments on the Bose-Einstein condensation to Bardeen-Cooper-Schrieffer crossover, in which the condensate fraction is plotted as a function of the initial temperature of the Fermi gas measured before a sweep of the magnetic field through the resonance region....
Strong-field ionization of linear molecules by a bicircular laser field: Symmetry considerations
Gazibegović-Busuladžić, A.; Busuladžić, M.; Hasović, E.; Becker, W.; Milošević, D. B.
2018-04-01
Using the improved molecular strong-field approximation, we investigate (high-order) above-threshold ionization [(H)ATI] of various linear polyatomic molecules by a two-color laser field of frequencies r ω and s ω (with integer numbers r and s ) having coplanar counter-rotating circularly polarized components (a so-called bicircular field). Reflection and rotational symmetries for molecules aligned in the laser-field polarization plane, analyzed for diatomic homonuclear molecules in Phys. Rev. A 95, 033411 (2017), 10.1103/PhysRevA.95.033411, are now considered for diatomic heteronuclear molecules and symmetric and asymmetric linear triatomic molecules. There are additional rotational symmetries for (H)ATI spectra of symmetric linear molecules compared to (H)ATI spectra of the asymmetric ones. It is shown that these symmetries manifest themselves differently for r +s odd and r +s even. For example, HATI spectra for symmetric molecules with r +s even obey inversion symmetry. For ATI spectra of linear molecules, reflection symmetry appears only for certain molecular orientation angles ±90∘-j r 180∘/(r +s ) (j integer). For symmetric linear molecules, reflection symmetry appears also for the angles -j r 180∘/(r +s ) . For perpendicular orientation of molecules with respect to the laser-field polarization plane, the HATI spectra are very similar to those of the atomic targets, i.e., both spectra are characterized by the same type of the (r +s )-fold symmetry.
Non-linearity parameter of binary liquid mixtures at elevated pressures
parameter B/A of four binary liquid mixtures using Tong and Dong equation at high pressures and .... in general as regular or ideal as no recognized association takes place between the unlike molecules. In this case ... Using the definition and.
Rotational and vibrational synthetic spectra of linear parent molecules in comets
Crovisier, J.
1987-01-01
We evaluate and model the excitation conditions of linear parent molecules in cometary atmospheres. The model is valid for most linear molecules without electronic angular momentum. It takes into account collisions and infrared excitation. The molecule rotational population distribution is computed as a function of distance to nucleus. The line intensities of the strongest parallel and perpendicular fundamental vibrational bands, as well as the pure rotational lines, can then be evaluated. This model is applied to several candidate parent molecules, for observing conditions corresponding to available or planned instruments, either ground-based or aboard aircrafts, satellites or space probes
Ion-molecule reactions in the binary mixture of ethylene oxide and trioxane, 2
Kumakura, Minoru; Arakawa, Kazuo; Sugiura, Toshio.
1978-01-01
The ion-molecule reactions in the binary mixture of ethylene oxide and trioxane have been studied with use of a modified time-of-flight mass spectrometer. As cross-reaction product ions, C 3 H 5 O 2 + , C 3 H 6 O 2 +sup(, and C**3**H**7**O**2**)+sup( were observed under the conditions of long delay times and elevated pressure. It was found that these ions are formed by the dissociation of unstable intermediate-complex resulting from the reaction of ethylene oxide molecular ion with trioxane. It was proposed that the complex is of cyclic structure in which positive charge is delocalized. From the consideration of isotopic distribution of the product ions in ethylene-d**4** oxide-trioxane mixtures, the skeletal structures of the product ions were investigated. The rate constants of the formation reactions of C**3**H**5**O**2**)+sup(, C**3**H**6**O**2**)+sup(, and C**3**H**7**O**2**)+sup( in ethylene oxide-trioxane mixtures were found to be 2.20 x 10)-10sup(, 2.61 x 10)-10sup(, and 1.74 x 10)-10sup( cm)3sup( molecule)-1sup(s)-1 , respectively. (auth.)
A reciprocal theorem for a mixture theory. [development of linearized theory of interacting media
Martin, C. J.; Lee, Y. M.
1972-01-01
A dynamic reciprocal theorem for a linearized theory of interacting media is developed. The constituents of the mixture are a linear elastic solid and a linearly viscous fluid. In addition to Steel's field equations, boundary conditions and inequalities on the material constants that have been shown by Atkin, Chadwick and Steel to be sufficient to guarantee uniqueness of solution to initial-boundary value problems are used. The elements of the theory are given and two different boundary value problems are considered. The reciprocal theorem is derived with the aid of the Laplace transform and the divergence theorem and this section is concluded with a discussion of the special cases which arise when one of the constituents of the mixture is absent.
Application of the method of continued fractions for electron scattering by linear molecules
Lee, M.-T.; Iga, I.; Fujimoto, M.M.; Lara, O.; Brasilia Univ., DF
1995-01-01
The method of continued fractions (MCF) of Horacek and Sasakawa is adapted for the first time to study low-energy electron scattering by linear molecules. Particularly, we have calculated the reactance K-matrices for an electron scattered by hydrogen molecule and hydrogen molecular ion as well as by a polar LiH molecule in the static-exchange level. For all the applications studied herein. the calculated physical quantities converge rapidly, even for a strongly polar molecule such as LiH, to the correct values and in most cases the convergence is monotonic. Our study suggests that the MCF could be an efficient method for studying electron-molecule scattering and also photoionization of molecules. (Author)
Spinodal decomposition in a food colloid-biopolymer mixture: evidence for a linear regime
Bhat, Suresh [Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, 1700 Fribourg (Switzerland); Tuinier, Remco [Forschungszentrum Juelich, Institut fuer Festkoerperforschung, 52425 Juelich (Germany); Schurtenberger, Peter [Department of Physics and Fribourg Center for Nanomaterials, University of Fribourg, 1700 Fribourg (Switzerland)
2006-07-05
We investigate phase separation and structural evolution in a complex food colloid (casein micelles) and biopolymer (xanthan) mixture using small-angle light scattering. We demonstrate that phase separation is induced by a depletion mechanism, and that the resulting coexistence curve can be described by osmotic equilibrium theory for mixtures of colloids and polymer chains in a background solvent, taking into account interactions between the polymer chains in the excluded volume limit. We show that the light scattering pattern of an unstable mixture exhibits the typical behaviour of spinodal decomposition, and we are able to confirm the validity of dynamic similarity scaling. We find three distinct regimes (initial or linear, intermediate and transition stage) for the decomposition kinetics that differ in the time dependence of the peak position of the structure factor. In particular we find clear evidence for the existence of an initial linear regime, where the peak position remains constant and the amplitude grows. The existence of spinodal-like decomposition and the validity of universal scaling in the intermediate and transition stages have been found in previous studies of phase separation in attractive colloidal suspensions. However, to our knowledge the initial linear regime has never been observed in colloidal suspensions, and we attribute this at least partly to the effect of hydrodynamic interactions which are efficiently screened in our system due to the fact that the measurements were performed at high polymer concentrations, i.e. in the semi-dilute regime. (letter to the editor)
Feng, H.; Zheng, Y.; Ding, S.
2007-01-01
Infrared multiphoton vibrational excitation of the linear triatomic molecule has been studied using the quadratic anharmonic Lie-algebra model, unitary transformations, and Magnus approximation. An explicit Lie-algebra expression for the vibrational transition probability is obtained by using a Lie-algebra approach. This explicit Lie-algebra expressions for time-evolution operator and vibrational transition probabilities make the computation clearer and easier. The infrared multiphoton vibrational excitation of the DCN linear tri-atomic molecule is discussed as an example
Ion-molecule reactions in the binary mixture of ethylene oxide and trioxane, 1
Kumakura, Minoru; Sugiura, Toshio.
1977-01-01
The formation mechanism of protonated molecular ions by cross-reactions in ethylene oxide-trioxane mixtures has been studied with use of a modified time-of-flight mass spectrometer. The precursors of the product ions were determined by analysis of the fine structure of their ionization efficiency curves using deuterated ethylene oxide. Protonated ethylene oxide is formed by the hydrogen atom transfer reaction of ethylene oxide molecular ion with trioxane, and protonated trioxane by the proton transfer reaction of CHO + (from ethylene oxide) with trioxane. In the ion-molecule reactions of ethylene-d 4 oxide-trioxane mixtures, appreciable isotope effect was observed. The CHO + from ethylene oxide is an important reactant ion as compared with that from trioxane in the proton transfer reaction, and CHO + from ethylene oxide was suggested as a thermal reactive ion. The order of proton affinity could be estimated from the proton transfer reactions involving CHO + . It was found that the proton affinity of trioxane is smaller than that of ethylene oxide. (auth.)
Developing Density of Laser-Cooled Neutral Atoms and Molecules in a Linear Magnetic Trap
Velasquez, Joe, III; Walstrom, Peter; di Rosa, Michael
2013-05-01
In this poster we show that neutral particle injection and accumulation using laser-induced spin flips may be used to form dense ensembles of ultracold magnetic particles, i.e., laser-cooled paramagnetic atoms and molecules. Particles are injected in a field-seeking state, are switched by optical pumping to a field-repelled state, and are stored in the minimum-B trap. The analogous process in high-energy charged-particle accumulator rings is charge-exchange injection using stripper foils. The trap is a linear array of sextupoles capped by solenoids. Particle-tracking calculations and design of our linear accumulator along with related experiments involving 7Li will be presented. We test these concepts first with atoms in preparation for later work with selected molecules. Finally, we present our preliminary results with CaH, our candidate molecule for laser cooling. This project is funded by the LDRD program of Los Alamos National Laboratory.
Lee, Ji-Hoon; Yoon, Tae-Hoon
2013-08-01
Spontaneous formation of chiral domains such as a helical filament and a bent-broom texture was observed from the mixture of a rod-like liquid crystal octylcyano-biphenyl (8CB) and a tri boomerang-shaped 2,4,6-triphenoxy-1,3,5-triazine (triphenoxy) molecule. Although the constituent molecules were achiral, their mixture showed the chiral domains with the equal fraction of the opposite handedness. No tilt of 8CB molecules in the smectic layer was observed, implying the chirality is not due to the polar packing and tilt of the molecules. In addition, the splay and bend elastic constant of 8CB was decreased after doping triphenoxy. A structural conformation of triphenoxy and an orientational coupling between 8CB and triphenoxy are considered to be related to the chiral domain formation.
A quasi-linear formulation for chemically reacting compressible mixtures of imperfect gases
Lentini, D.
2008-01-01
A quasi-linear formulation is proposed for high-speed finite-rate chemically reacting mixtures of imperfect gases, i.e., thermally perfect gases with specific heat varying with temperature. It retains the same formalism of a well-tried counterpart formulation for perfect gases, which has been proven to be suited for application of accurate and fast algorithms. Equations for both quasi-monodimensional flows, and for axisymmetric viscous flows are presented. The approach is based on the definition of an appropriate function F of temperature and concentration, which allows to identify Riemann variables for the flow under consideration; the formulation also includes equations for the entropy and the mass fractions of the N chemical species present in the reacting mixture. The key function F must be computed by numerical quadrature, together with its derivatives with respect to the individual species mass fractions. An example of computation of these quantities is reported, with reference to conditions in the combustion chamber of the Vulcain engine powering the first stage of the Ariane 5 launcher. Such a computation is demonstrated to be both economic and accurate, thus proving the workability of the proposed approach. Further, an estimate of the variation of the mixture specific heat ratio with temperature is given, in order to underline the importance of the effect under consideration.
Electron re-scattering from aligned linear molecules using the R-matrix method
Harvey, A G; Tennyson, J
2009-01-01
Electron re-scattering in a strong laser field provides an important probe of molecular structure and processes. The laser field drives the ionization of the molecule, followed by acceleration and subsequent recollision of the electron with the parent molecular ion, the scattered electrons carry information about the nuclear geometry and electronic states of the molecular ion. It is advantageous in strong field experiments to work with aligned molecules, which introduces extra physics compared to the standard gas-phase, electron-molecule scattering problem. The formalism for scattering from oriented linear molecules is presented and applied to H 2 and CO 2 . Differential cross sections are presented for (re-)scattering by these systems concentrating on the most common, linear alignment. In H 2 these cross sections show significant angular structure which, particularly for a scattering angle of 90 deg., are predicted to vary significantly between re-collisions stimulated by an even or an odd number of photons. In CO 2 these cross sections are zero indicating the necessity of using non-parallel alignment with this molecule.
Silva-Aguilar Martín
2011-01-01
Full Text Available Metals are ubiquitous pollutants present as mixtures. In particular, mixture of arsenic-cadmium-lead is among the leading toxic agents detected in the environment. These metals have carcinogenic and cell-transforming potential. In this study, we used a two step cell transformation model, to determine the role of oxidative stress in transformation induced by a mixture of arsenic-cadmium-lead. Oxidative damage and antioxidant response were determined. Metal mixture treatment induces the increase of damage markers and the antioxidant response. Loss of cell viability and increased transforming potential were observed during the promotion phase. This finding correlated significantly with generation of reactive oxygen species. Cotreatment with N-acetyl-cysteine induces effect on the transforming capacity; while a diminution was found in initiation, in promotion phase a total block of the transforming capacity was observed. Our results suggest that oxidative stress generated by metal mixture plays an important role only in promotion phase promoting transforming capacity.
Detection of kinetic change points in piece-wise linear single molecule motion
Hill, Flynn R.; van Oijen, Antoine M.; Duderstadt, Karl E.
2018-03-01
Single-molecule approaches present a powerful way to obtain detailed kinetic information at the molecular level. However, the identification of small rate changes is often hindered by the considerable noise present in such single-molecule kinetic data. We present a general method to detect such kinetic change points in trajectories of motion of processive single molecules having Gaussian noise, with a minimum number of parameters and without the need of an assumed kinetic model beyond piece-wise linearity of motion. Kinetic change points are detected using a likelihood ratio test in which the probability of no change is compared to the probability of a change occurring, given the experimental noise. A predetermined confidence interval minimizes the occurrence of false detections. Applying the method recursively to all sub-regions of a single molecule trajectory ensures that all kinetic change points are located. The algorithm presented allows rigorous and quantitative determination of kinetic change points in noisy single molecule observations without the need for filtering or binning, which reduce temporal resolution and obscure dynamics. The statistical framework for the approach and implementation details are discussed. The detection power of the algorithm is assessed using simulations with both single kinetic changes and multiple kinetic changes that typically arise in observations of single-molecule DNA-replication reactions. Implementations of the algorithm are provided in ImageJ plugin format written in Java and in the Julia language for numeric computing, with accompanying Jupyter Notebooks to allow reproduction of the analysis presented here.
Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules
Katy L. Chubb
2018-04-01
Full Text Available A numerical application of linear-molecule symmetry properties, described by the D ∞ h point group, is formulated in terms of lower-order symmetry groups D n h with finite n. Character tables and irreducible representation transformation matrices are presented for D n h groups with arbitrary n-values. These groups can subsequently be used in the construction of symmetry-adapted ro-vibrational basis functions for solving the Schrödinger equations of linear molecules. Their implementation into the symmetrisation procedure based on a set of “reduced” vibrational eigenvalue problems with simplified Hamiltonians is used as a practical example. It is shown how the solutions of these eigenvalue problems can also be extended to include the classification of basis-set functions using ℓ, the eigenvalue (in units of ℏ of the vibrational angular momentum operator L ^ z . This facilitates the symmetry adaptation of the basis set functions in terms of the irreducible representations of D n h . 12 C 2 H 2 is used as an example of a linear molecule of D ∞ h point group symmetry to illustrate the symmetrisation procedure of the variational nuclear motion program Theoretical ROVibrational Energies (TROVE.
Alexey Lyulin
2012-01-01
Full Text Available We report results from Brownian dynamics computer simulations of systems comprised by two terminally charged hyperbranched molecules preferentially branched in the periphery, with an oppositely charged linear chain of varying length. Comparison of the findings from the present study to stoichiometric counterparts and to analogous dendrimer-based complexes, reveal that the presence of the second hyperbranched molecule incurs significant changes in the conformational characteristics of both components of the complex. Instead of step-like changes in the average size and shape of the hyperbranched component that were noted in the previously studied stoichiometric systems, a rather smooth change is observed upon increase of the length of the linear component. In addition, a markedly different behavior is also noticed in the conformational characteristics of the linear chain when compared to that in similar dendrimer-based systems. The above findings are consistent with the higher degree of deformability of the peripherally branched molecules which allow appropriate rearrangements in shape in order to accommodate the favorable Coulombic interactions between the two components of the complex. This behavior offers new insight towards the design of more efficient hyperbranched-based systems which can take advantage of the multifunctionality and the structural properties of the highly branched polymer components.
Hubbard, Rebecca A; Johnson, Eric; Chubak, Jessica; Wernli, Karen J; Kamineni, Aruna; Bogart, Andy; Rutter, Carolyn M
2017-06-01
Exposures derived from electronic health records (EHR) may be misclassified, leading to biased estimates of their association with outcomes of interest. An example of this problem arises in the context of cancer screening where test indication, the purpose for which a test was performed, is often unavailable. This poses a challenge to understanding the effectiveness of screening tests because estimates of screening test effectiveness are biased if some diagnostic tests are misclassified as screening. Prediction models have been developed for a variety of exposure variables that can be derived from EHR, but no previous research has investigated appropriate methods for obtaining unbiased association estimates using these predicted probabilities. The full likelihood incorporating information on both the predicted probability of exposure-class membership and the association between the exposure and outcome of interest can be expressed using a finite mixture model. When the regression model of interest is a generalized linear model (GLM), the expectation-maximization algorithm can be used to estimate the parameters using standard software for GLMs. Using simulation studies, we compared the bias and efficiency of this mixture model approach to alternative approaches including multiple imputation and dichotomization of the predicted probabilities to create a proxy for the missing predictor. The mixture model was the only approach that was unbiased across all scenarios investigated. Finally, we explored the performance of these alternatives in a study of colorectal cancer screening with colonoscopy. These findings have broad applicability in studies using EHR data where gold-standard exposures are unavailable and prediction models have been developed for estimating proxies.
Modelling time course gene expression data with finite mixtures of linear additive models.
Grün, Bettina; Scharl, Theresa; Leisch, Friedrich
2012-01-15
A model class of finite mixtures of linear additive models is presented. The component-specific parameters in the regression models are estimated using regularized likelihood methods. The advantages of the regularization are that (i) the pre-specified maximum degrees of freedom for the splines is less crucial than for unregularized estimation and that (ii) for each component individually a suitable degree of freedom is selected in an automatic way. The performance is evaluated in a simulation study with artificial data as well as on a yeast cell cycle dataset of gene expression levels over time. The latest release version of the R package flexmix is available from CRAN (http://cran.r-project.org/).
Identification of hydrometeor mixtures in polarimetric radar measurements and their linear de-mixing
Besic, Nikola; Ventura, Jordi Figueras i.; Grazioli, Jacopo; Gabella, Marco; Germann, Urs; Berne, Alexis
2017-04-01
The issue of hydrometeor mixtures affects radar sampling volumes without a clear dominant hydrometeor type. Containing a number of different hydrometeor types which significantly contribute to the polarimetric variables, these volumes are likely to occur in the vicinity of the melting layer and mainly, at large distance from a given radar. Motivated by potential benefits for both quantitative and qualitative applications of dual-pol radar, we propose a method for the identification of hydrometeor mixtures and their subsequent linear de-mixing. This method is intrinsically related to our recently proposed semi-supervised approach for hydrometeor classification. The mentioned classification approach [1] performs labeling of radar sampling volumes by using as a criterion the Euclidean distance with respect to five-dimensional centroids, depicting nine hydrometeor classes. The positions of the centroids in the space formed by four radar moments and one external parameter (phase indicator), are derived through a technique of k-medoids clustering, applied on a selected representative set of radar observations, and coupled with statistical testing which introduces the assumed microphysical properties of the different hydrometeor types. Aside from a hydrometeor type label, each radar sampling volume is characterized by an entropy estimate, indicating the uncertainty of the classification. Here, we revisit the concept of entropy presented in [1], in order to emphasize its presumed potential for the identification of hydrometeor mixtures. The calculation of entropy is based on the estimate of the probability (pi ) that the observation corresponds to the hydrometeor type i (i = 1,ṡṡṡ9) . The probability is derived from the Euclidean distance (di ) of the observation to the centroid characterizing the hydrometeor type i . The parametrization of the d → p transform is conducted in a controlled environment, using synthetic polarimetric radar datasets. It ensures balanced
Huels, Michael A.; Bass Andrew, D.; Mirsaleh-Kohan, Nasrin; Sanche, Leon
The question of the origin for the building blocks of life, either synthesized here on earth, or in space [1], has been the subject of much debate, experimental investigation, or astronomical observation, much of it stimulated by the early experiments of Miller [2], and subsequent space radiation related variations thereof [3-5]. And while the precise details of the formation of even the simplest biomolecules that make up life on earth still remain shrouded inmystery, one of the notions that persist throughout the debate is that the building blocks of life, such as amino-acids, or even the cyclic components of RNA and DNA, or other cyclic hydrocarbons (e.g. PHAs), where synthesized via radiolysis [6] either in the earths proto-atmosphere, its early oceans, or in the near interstellar space surrounding the early earth. Here we provide experimental evidence for the hypothesis that interactions of low energy secondary electrons and ions, formed during the radiolysis of matter, with atoms and molecules in the medium, may have played, and may still play an important role in the chemical transformation of astrophysical or planetary surface ices [7], where they lead to the synthesis of more complex chemical species from less complex, naturally occurring components. We report the synthesis and desorption of new chemical species from simple molecular surface ices, containing CH4 / CD4 , C2 D2 , O2 , CO, CO2 , or N2 in various combination mixtures, irradiated by low energy (CO+ (n = 1-3), among others. The formation of all these linear, pre-biotic molecular species, produced here by electron initiated cation-reactions in simple molecular films, suggests that similar mechanisms likely precede the synthesis of life's most basic cyclic molecular components in planetary, or astrophysical surface ices that are continuously subjected to the types of space radiations (UV, X-or -ray, or heavy ions) that can generate such low energy secondary electrons. [Funded by NSERC and Canadian
List, Nanna Holmgaard; Coriani, Sonia; Kongsted, Jacob
2014-01-01
are specifically motivated by a twofold aim: (i) computation of core excitations in realistic surroundings and (ii) examination of the effect of the differential response of the environment upon excitation solely related to the CC multipliers (herein denoted the J matrix) in computations of excitation energies......We present an extension of a previously reported implementation of a Lanczos-driven coupled-cluster (CC) damped linear response approach to molecules in condensed phases, where the effects of a surrounding environment are incorporated by means of the polarizable embedding formalism. We...... and transition moments of polarizable-embedded molecules. Numerical calculations demonstrate that the differential polarization of the environment due to the first-order CC multipliers provides only minor contributions to the solvatochromic shift for all transitions considered. We thus complement previous works...
Linear-algebraic approach to electronic excitation of atoms and molecules by electron impact
Collins, L.A.; Schneider, B.I.
1983-01-01
A linear-algebraic method, based on an integral equations formulation, is applied to the excitation of atoms and molecules by electron impact. Various schemes are devised for treating the one-electron terms that sometimes cause instabilities when directly incorporated into the solution matrix. These include introducing Lagrange undetermined multipliers and correlation terms. Good agreement between the method and other computational techniques is obtained for electron scattering for hydrogenic and Li-like atomic ions and for H 2 + in two- to five-state close-coupling calculations
Collins, L.A.; Schneider, B.I.
1984-01-01
The linear algebraic, separable potential approach is applied to the electronic excitation of atoms and molecules by electron impact. By representing the exchange and off-diagonal direct terms on a basis, the standard set of coupled inelastic equations is reduced to a set of elastic inhomogeneous equations. The procedure greatly simplifies the formulation by allowing a large portion of the problem to be handled by standard bound-state techniques and by greatly reducing the order of the scattering equations that must be solved. Application is made to the excitation of atomic hydrogen in the three-state close-coupling (1s, 2s, 2p) approximation. (author)
Linear-algebraic approach to electron-molecule collisions: General formulation
Collins, L.A.; Schneider, B.I.
1981-01-01
We present a linear-algebraic approach to electron-molecule collisions based on an integral equations form with either logarithmic or asymptotic boundary conditions. The introduction of exchange effects does not alter the basic form or order of the linear-algebraic equations for a local potential. In addition to the standard procedure of directly evaluating the exchange integrals by numerical quadrature, we also incorporate exchange effects through a separable-potential approximation. Efficient schemes are developed for reducing the number of points and channels that must be included. The method is applied at the static-exchange level to a number of molecular systems including H 2 , N 2 , LiH, and CO 2
Masaru Yokoe
2009-03-01
Full Text Available This paper proposes a method to quantitatively measure and evaluate finger tapping movements for the assessment of motor function using log-linearized Gaussian mixture networks (LLGMNs. First, finger tapping movements are measured using magnetic sensors, and eleven indices are computed for evaluation. After standardizing these indices based on those of normal subjects, they are input to LLGMNs to assess motor function. Then, motor ability is probabilistically discriminated to determine whether it is normal or not using a classifier combined with the output of multiple LLGMNs based on bagging and entropy. This paper reports on evaluation and discrimination experiments performed on finger tapping movements in 33 Parkinson’s disease (PD patients and 32 normal elderly subjects. The results showed that the patients could be classified correctly in terms of their impairment status with a high degree of accuracy (average rate: 93:1 § 3:69% using 12 LLGMNs, which was about 5% higher than the results obtained using a single LLGMN.
Ensor, D.D.; Shah, A.H.
1984-01-01
Mixtures of a two component system, a linear polyether, 1,13-bis[8-quinolyl]-1,4,7,10,13-pentaoxatridecane, K-5, and thenoyltrifluoroacetone, HTTA, have been shown to exhibit synergistic character in the extraction of trivalent lanthanides and actinides. The effect of the addition of K-5 to the organic phase on the extractions of Ce(III), Eu(III), Tm(III), Am(III), Cm(III), Bk(III), and Cf(III) by HTTA in chloroform from 0.5M NaNO 3 at 25 0 C has been measured. These results indicate the extraction is enhanced by the formation of M(TTA) 3 K-5 adduct in the organic phase. The organic phase stability constants for the formation of these synergistic species have been calculated for all the metals studied. The magnitude of these organic phase stability constants for K-5 are similar to other common neutral donors. The order of stability does not follow the normal trend based on charge-to-radius ratio, but follows a pattern based on size, with Am(III) being the most stable
Kakita, Veera Mohana Rao; Vemulapalli, Sahithya Phani Babu; Bharatam, Jagadeesh
2016-04-01
Precise assignments of (1) H atomic sites and establishment of their through-bond COSY or TOCSY connectivity are crucial for molecular structural characterization by using (1) H NMR spectroscopy. However, this exercise is often hampered by signal overlap, primarily because of (1) H-(1) H scalar coupling multiplets, even at typical high magnetic fields. The recent developments in homodecoupling strategies for effectively suppressing the coupling multiplets into nice singlets (pure-shift), particularly, Morris's advanced broadband pure-shift yielded by chirp excitation (PSYCHE) decoupling and ultrahigh resolution PSYCHE-TOCSY schemes, have shown new possibilities for unambiguous structural elucidation of complex organic molecules. The superior broadband PSYCHE-TOCSY exhibits enhanced performance over the earlier TOCSY methods, which however warrants prolonged experimental times due to the requirement of large number of dwell increments along the indirect dimension. Herein, we present fast and band-selective analog of the broadband PSYCHE-TOCSY, which is useful for analyzing complex organic molecules that exhibit characteristic yet crowded spectral regions. The simple pulse scheme relies on band-selective excitation (BSE) followed by PSYCHE homodecoupling in the indirect dimension. The BSE-PSYCHE-TOCSY has been exemplified for Estradiol and a complex carbohydrate mixture comprised of six constituents of closely comparable molecular weights. The experimental times are greatly reduced viz., ~20 fold for Estradiol and ~10 fold for carbohydrate mixture, with respect to the broadband PSYCHE-TOCSY. Furthermore, unlike the earlier homonuclear band-selective decoupling, the BSE-PSYCHE-decoupling provides fully decoupled pure-shift spectra for all the individual chemical sites within the excited band. The BSE-PSYCHE-TOCSY is expected to have significant potential for quick screening of complex organic molecules and mixtures at ultrahigh resolution. Copyright © 2015 John Wiley
Ejection of Coulomb Crystals from a Linear Paul Ion Trap for Ion-Molecule Reaction Studies.
Meyer, K A E; Pollum, L L; Petralia, L S; Tauschinsky, A; Rennick, C J; Softley, T P; Heazlewood, B R
2015-12-17
Coulomb crystals are being increasingly employed as a highly localized source of cold ions for the study of ion-molecule chemical reactions. To extend the scope of reactions that can be studied in Coulomb crystals-from simple reactions involving laser-cooled atomic ions, to more complex systems where molecular reactants give rise to multiple product channels-sensitive product detection methodologies are required. The use of a digital ion trap (DIT) and a new damped cosine trap (DCT) are described, which facilitate the ejection of Coulomb-crystallized ions onto an external detector for the recording of time-of-flight (TOF) mass spectra. This enables the examination of reaction dynamics and kinetics between Coulomb-crystallized ions and neutral molecules: ionic products are typically cotrapped, thus ejecting the crystal onto an external detector reveals the masses, identities, and quantities of all ionic species at a selected point in the reaction. Two reaction systems are examined: the reaction of Ca(+) with deuterated isotopologues of water, and the charge exchange between cotrapped Xe(+) with deuterated isotopologues of ammonia. These reactions are examples of two distinct types of experiment, the first involving direct reaction of the laser-cooled ions, and the second involving reaction of sympathetically-cooled heavy ions to form a mixture of light product ions. Extensive simulations are conducted to interpret experimental results and calculate optimal operating parameters, facilitating a comparison between the DIT and DCT approaches. The simulations also demonstrate a correlation between crystal shape and image shape on the detector, suggesting a possible means for determining crystal geometry for nonfluorescing ions.
Lundsgaard, Rasmus; Kontogeorgis, Georgios; Economou, Ioannis G.
2011-01-01
coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using...... the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard–Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS...
Molecular-beam electric-resonance studies of linear triatomic molecules
Reinartz, J.M.L.J.
1976-01-01
In the present work, the MBER technique has been employed to investigate the spectra of the high temperature species KCN and CsOH and at low temperatures the spectra of five different isotopic species of OCS in natural mixture and the most abundant isotopic species of N 2 O and ClCN. For the low temperature species, spectra in the ground state and in the first excited state of the bending mode have been obtained. Bending vibrational effects on hyperfine constants and on electric and magnetic constants have been deduced from these spectra. The introduction of nozzle beam sources has been a factor of great importance for this study. For the ground states, high resolution spectra have been obtained both in external electric and in combined parallel electric and magnetic fields. These spectra could well be explained by the known theories for molecules in a 1 Σ state to within an experimental accuracy of about 50-150 Hz. Extension of the theory needed for the interpretation of the spectra for excited bending states is given. Hyperfine properties and electric and magnetic constants have been obtained with very high accuracy from the analysis of the frequencies of the observed transitions within one rotational state (ΔJ = 0 transitions)
Linear Ion Traps in Space: The Mars Organic Molecule Analyzer (MOMA) Instrument and Beyond
Arevalo, Ricardo; Brinckerhoff, William; Mahaffy, Paul; van Amerom, Friso; Danell, Ryan; Pinnick, Veronica; Li, Xiang; Hovmand, Lars; Getty, Stephanie; Grubisic, Andrej; Goesmann, Fred; Cottin, Hervé
2015-11-01
Historically, quadrupole mass spectrometer (QMS) instruments have been used to explore a wide survey of planetary targets in our solar system, from Venus (Pioneer Venus) to Saturn (Cassini-Huygens). However, linear ion trap (LIT) mass spectrometers have found a niche as smaller, versatile alternatives to traditional quadrupole analyzers.The core astrobiological experiment of ESA’s ExoMars Program is the Mars Organic Molecule Analyzer (MOMA) onboard the ExoMars 2018 rover. The MOMA instrument is centered on a linear (or 2-D) ion trap mass spectrometer. As opposed to 3-D traps, LIT-based instruments accommodate two symmetrical ion injection pathways, enabling two complementary ion sources to be used. In the case of MOMA, these two analytical approaches are laser desorption mass spectrometry (LDMS) at Mars ambient pressures, and traditional gas chromatography mass spectrometry (GCMS). The LIT analyzer employed by MOMA also offers: higher ion capacity compared to a 3-D trap of the same volume; redundant detection subassemblies for extended lifetime; and, a link to heritage QMS designs and assembly logistics. The MOMA engineering test unit (ETU) has demonstrated the detection of organics in the presence of wt.%-levels of perchlorate, effective ion enhancement via stored waveform inverse Fourier transform (SWIFT), and derivation of structural information through tandem mass spectrometry (MS/MS).A more progressive linear ion trap mass spectrometer (LITMS), funded by the NASA ROSES MatISSE Program, is being developed at NASA GSFC and promises to augment the capabilities of the MOMA instrument by way of: an expanded mass range (i.e., 20 - 2000 Da); detection of both positive and negative ions; spatially resolved (<1 mm) characterization of individual rock core layers; and, evolved gas analysis and GCMS with pyrolysis up to 1300° C (enabling breakdown of refractory phases). The Advanced Resolution Organic Molecule Analyzer (AROMA) instrument, being developed through NASA
Muon cycling rate in D/T mixture including doubly muonic molecule formation
M. R. Eskandari
2002-06-01
Full Text Available In the present work, the fundamental behavior of four body molecule formations of pt μμ , pd μμ , dt μμ , tt μμ , and pp μμ in a D/T fusion are considered. Their higher fusion rate, specially the available data for dt μμ , encouraged us to study the muon cycling rate in D/T fusion in the temperature range of (100-1400 K, density and deuterium-tritium concentration ratio. For this purpose, various values for the doubly muonic molecule formation are chosen and with the comparison to the experimental results, the doubly muonic formation rate of 109 s-1 is predicted theoretically. Our calculated cycling rate has shown that having not considered the doubly muonic formation in previous calculations had made no serious changes in the previously calculated values.
On the I-V characteristic in the non-linear tenary mixture model for polycrystalline semiconductors
Nguyen Van Lien; Nguyen Hoai Nam
2000-08-01
A simple expression for the voltage dependence of grain-boundary potential barrier heights is proposed and the Effective Medium Approximation is extended for calculating the I-V characteristic in tenary mixtures of highly non-linear circuit elements. Numerical calculations are performed for the case of polycrystalline semiconductors, such as ZnO-based varistors, where the thermoionic emission is believed to be the dominant mechanism for the electric conduction across double Schottky barriers at room temperature. (author)
Dong, Fulong; Tian, Yiqun; Yu, Shujuan; Wang, Shang; Yang, Shiping; Chen, Yanjun
2015-07-13
We investigate the polarization properties of below-threshold harmonics from aligned molecules in linearly polarized laser fields numerically and analytically. We focus on lower-order harmonics (LOHs). Our simulations show that the ellipticity of below-threshold LOHs depends strongly on the orientation angle and differs significantly for different harmonic orders. Our analysis reveals that this LOH ellipticity is closely associated with resonance effects and the axis symmetry of the molecule. These results shed light on the complex generation mechanism of below-threshold harmonics from aligned molecules.
Zhang, Yue; Zhu, Lianhua; Wang, Ruijie; Guo, Zhaoli
2018-05-01
Recently a discrete unified gas kinetic scheme (DUGKS) in a finite-volume formulation based on the Boltzmann model equation has been developed for gas flows in all flow regimes. The original DUGKS is designed for flows of single-species gases. In this work, we extend the DUGKS to flows of binary gas mixtures of Maxwell molecules based on the Andries-Aoki-Perthame kinetic model [P. Andries et al., J. Stat. Phys. 106, 993 (2002), 10.1023/A:1014033703134. A particular feature of the method is that the flux at each cell interface is evaluated based on the characteristic solution of the kinetic equation itself; thus the numerical dissipation is low in comparison with that using direct reconstruction. Furthermore, the implicit treatment of the collision term enables the time step to be free from the restriction of the relaxation time. Unlike the DUGKS for single-species flows, a nonlinear system must be solved to determine the interaction parameters appearing in the equilibrium distribution function, which can be obtained analytically for Maxwell molecules. Several tests are performed to validate the scheme, including the shock structure problem under different Mach numbers and molar concentrations, the channel flow driven by a small gradient of pressure, temperature, or concentration, the plane Couette flow, and the shear driven cavity flow under different mass ratios and molar concentrations. The results are compared with those from other reliable numerical methods. The results show that the proposed scheme is an effective and reliable method for binary gas mixtures in all flow regimes.
Cosman, M; Zeller, L; Lightstone, F C; Krishnan, V V; Balhorn, R
2002-01-01
The clostridial neurotoxins include the closely related tetanus (TeNT) and botulinum (BoNT) toxins. Botulinum toxin is used to treat severe muscle disorders and as a cosmetic wrinkle reducer. Large quantities of botulinum toxin have also been produced by terrorists for use as a biological weapon. Because there are no known antidotes for these toxins, they thus pose a potential threat to human health whether by an accidental overdose or by a hostile deployment. Thus, the discovery of high specificity and affinity compounds that can inhibit their binding to neural cells can be used as antidotes or in the design of chemical detectors. Using the crystal structure of the C fragment of the tetanus toxin (TetC), which is the cell recognition and cell surface binding domain, and the computational program DOCK, sets of small molecules have been predicted to bind to two different sites located on the surface of this protein. While Site-1 is common to the TeNT and BoNTs, Site-2 is unique to TeNT. Pairs of these molecules from each site can then be linked together synthetically to thereby increase the specificity and affinity for this toxin. Electrospray ionization mass spectroscopy was used to experimentally screen each compound for binding. Mixtures containing binders were further screened for activity under biologically relevant conditions using nuclear magnetic resonance (NMR) methods. The screening of mixtures of compounds offers increased efficiency and throughput as compared to testing single compounds and can also evaluate how possible structural changes induced by the binding of one ligand can influence the binding of the second ligand. In addition, competitive binding experiments with mixtures containing ligands predicted to bind the same site could identify the best binder for that site. NMR transfer nuclear Overhauser effect (trNOE) confirm that TetC binds doxorubicin but that this molecule is displaced by N-acetylneuraminic acid (sialic acid) in a mixture that
Le, Anh-Thu; Lin, C. D.; Lucchese, R. R.
2010-01-01
We present theoretical calculations for polarization and ellipticity of high-order harmonics from aligned N 2 , CO 2 , and O 2 molecules generated by linearly polarized lasers. Within the rescattering model, the two polarization amplitudes of the harmonics are determined by the photo-recombination amplitudes for photons emitted with polarization parallel or perpendicular to the direction of the same returning electron wave packet. Our results show clear species-dependent polarization states, in excellent agreement with experiments. We further note that the measured polarization ellipse of the harmonic furnishes the needed parameters for a 'complete' experiment in molecules.
Larriba-Andaluz, Carlos; Hogan, Christopher J.
2014-01-01
Structural characterization of ions in the gas phase is facilitated by measurement of ion collision cross sections (CCS) using techniques such as ion mobility spectrometry. Further information is gained from CCS measurement when comparison is made between measurements and accurately predicted CCSs for model ion structures and the gas in which measurements are made. While diatomic gases, namely molecular nitrogen and air, are being used in CCS measurement with increasingly prevalency, the majority of studies in which measurements are compared to predictions use models in which gas molecules are spherical or non-rotating, which is not necessarily appropriate for diatomic gases. Here, we adapt a momentum transfer based CCS calculation approach to consider rotating, diatomic gas molecule collisions with polyatomic ions, and compare CCS predictions with a diatomic gas molecule to those made with a spherical gas molecular for model spherical ions, tetra-alkylammonium ions, and multiply charged polyethylene glycol ions. CCS calculations are performed using both specular-elastic and diffuse-inelastic collisions rules, which mimic negligible internal energy exchange and complete thermal accommodation, respectively, between gas molecule and ion. The influence of the long range ion-induced dipole potential on calculations is also examined with both gas molecule models. In large part we find that CCSs calculated with specular-elastic collision rules decrease, while they increase with diffuse-inelastic collision rules when using diatomic gas molecules. Results clearly show the structural model of both the ion and gas molecule, the potential energy field between ion and gas molecule, and finally the modeled degree of kinetic energy exchange between ion and gas molecule internal energy are coupled to one another in CCS calculations, and must be considered carefully to obtain results which agree with measurements
Apatin, V. M.; Lokhman, V. N.; Makarov, G. N.; Ogurok, N.-D. D.; Ryabov, E. A.
2018-02-01
We report the results of research on the experimental control of CF3Br molecule clustering under gas-dynamic expansion of the CF3Br - Ar mixture at a nozzle exit by using IR laser radiation. A cw CO2 laser is used for exciting molecules and clusters in the beam and a time-of-flight mass-spectrometer with laser UV ionisation of particles for their detection. The parameters of the gas above the nozzle are determined (compositions and pressure) at which intensive molecule clustering occurs. It is found that in the case of the CF3Br gas without carrier when the pressure P0 above the nozzle does not exceed 4 atm, molecular clusters actually are not generated in the beam. If the gas mixture of CF3Br with argon is used at a pressure ratio 1 : N, where N >= 3, and the total pressure above the nozzle is P0 >= 2 atm, then there occurs molecule clustering. We study the dependences of the efficiency of suppressing the molecule clustering on parameters of the exciting pulse, gas parameters above the nozzle, and on a distance of the molecule irradiation zone from the nozzle exit section. It is shown that in the case of resonant vibrational excitation of gas-dynamically cooled CF3Br molecules at the nozzle exit one can realise isotope-selective suppression of molecule clustering with respect to bromine isotopes. With the CF3Br - Ar mixtures having the pressure ratio 1 : 3 and 1 : 15, the enrichment factors obtained with respect to bromine isotopes are kenr ≈ 1.05 ± 0.005 and kenr ≈ 1.06 ± 0.007, respectively, under jet irradiation by laser emission in the 9R(30) line (1084.635 cm-1). The results obtained let us assume that this method can be used to control clustering of molecules comprising heavy element isotopes, which have a small isotopic shift in IR absorption spectra.
A Linear Gradient Theory Model for Calculating Interfacial Tensions of Mixtures
Zou, You-Xiang; Stenby, Erling Halfdan
1996-01-01
excellent agreement between the predicted and experimental IFTs at high and moderate levels of IFTs, while the agreement is reasonably accurate in the near-critical region as the used equations of state reveal classical scaling behavior. To predict accurately low IFTs (sigma ... with proper scaling behavior at the critical point is at least required.Key words: linear gradient theory; interfacial tension; equation of state; influence parameter; density profile....
Lee, G. H.; Kim, H. T.; Park, J. Y.; Nam, C. H.; Kim, T. K.; Lee, J. H.; Ihee, H.
2006-01-01
Revival structures (rotational coherence) of three linear molecules (N 2 , O 2 , and CO 2 ) in a field free alignment condition have been investigated using high-order harmonic generation. The harmonic yields of these molecules were measured in a pump-probe manner by using a weak femtosecond (fs) laser pulse for field-free alignment of molecules and another intense fs laser pulse for harmonic generation. The harmonic intensities from 23rd to 29th order with respect to the time delay between the pump and the probe pulses showed revival structures in the condition of a field-free alignment of molecules. While the revival structure of a N 2 molecule had one-fourth the period of the full revival time and different degrees of modulation among different fractional revival times, the revival structures of O 2 and CO 2 molecules showed one-eighth the periods of the full revival time and similar degrees of modulation among all fractional revival times. The revival structures could be interpreted in terms of the nature of the highest occupied molecular orbital and the total nuclear spin.
Yumura, Takashi; Yamamoto, Wataru
2017-09-20
We employed density functional theory (DFT) calculations with dispersion corrections to investigate energetically preferred alignments of certain p,p'-dimethylaminonitrostilbene (DANS) molecules inside an armchair (m,m) carbon nanotube (n × DANS@(m,m)), where the number of inner molecules (n) is no greater than 3. Here, three types of alignments of DANS are considered: a linear alignment in a parallel fashion and stacking alignments in parallel and antiparallel fashions. According to DFT calculations, a threshold tube diameter for containing DANS molecules in linear or stacking alignments was found to be approximately 1.0 nm. Nanotubes with diameters smaller than 1.0 nm result in the selective formation of linearly aligned DANS molecules due to strong confinement effects within the nanotubes. By contrast, larger diameter nanotubes allow DANS molecules to align in a stacking and linear fashion. The type of alignment adopted by the DANS molecules inside a nanotube is responsible for their second-order non-linear optical properties represented by their static hyperpolarizability (β 0 values). In fact, we computed β 0 values of DANS assemblies taken from optimized n × DANS@(m,m) structures, and their values were compared with those of a single DANS molecule. DFT calculations showed that β 0 values of DANS molecules depend on their alignment, which decrease in the following order: linear alignment > parallel stacking alignment > antiparallel stacking alignment. In particular, a linear alignment has a β 0 value more significant than that of the same number of isolated molecules. Therefore, the linear alignment of DANS molecules, which is only allowed inside smaller diameter nanotubes, can strongly enhance their second-order non-linear optical properties. Since the nanotube confinement determines the alignment of DANS molecules, a restricted nanospace can be utilized to control their second-order non-linear optical properties. These DFT findings can assist in the
Madsen, Lars Bojer; Tolstikhin, Oleg I.; Morishita, Toru
2012-01-01
The recently developed weak-field asymptotic theory [ Phys. Rev. A 84 053423 (2011)] is applied to the analysis of tunneling ionization of a molecular ion (H2+), several homonuclear (H2, N2, O2) and heteronuclear (CO, HF) diatomic molecules, and a linear triatomic molecule (CO2) in a static...... electric field. The dependence of the ionization rate on the angle between the molecular axis and the field is determined by a structure factor for the highest occupied molecular orbital. This factor is calculated using a virtually exact discrete variable representation wave function for H2+, very accurate...... Hartree-Fock wave functions for the diatomics, and a Hartree-Fock quantum chemistry wave function for CO2. The structure factors are expanded in terms of standard functions and the associated structure coefficients, allowing the determination of the ionization rate for any orientation of the molecule...
Boichenko, A M; Klenovskii, M S
2015-01-01
By using the previously developed kinetic model, we have carried out simulations to study the possibility of laser generation of XeCl exciplex molecules in the working medium based on a mixture of Xe with CsCl vapours, excited by a longitudinal repetitively pulsed discharge. The formation mechanism of exciplex molecules in this mixture is fundamentally different from the formation mechanisms in the traditional mixtures of exciplex lasers. The conditions that make the laser generation possible are discussed. For these conditions, with allowance for available specific experimental conditions of the repetitively pulsed discharge excitation, we have obtained the calculated dependences of the power and efficiency of generation on the reflectivity of mirrors in a laser cavity. (active media)
Boichenko, A. M.; Klenovskii, M. S.
2015-12-01
By using the previously developed kinetic model, we have carried out simulations to study the possibility of laser generation of XeCl exciplex molecules in the working medium based on a mixture of Xe with CsCl vapours, excited by a longitudinal repetitively pulsed discharge. The formation mechanism of exciplex molecules in this mixture is fundamentally different from the formation mechanisms in the traditional mixtures of exciplex lasers. The conditions that make the laser generation possible are discussed. For these conditions, with allowance for available specific experimental conditions of the repetitively pulsed discharge excitation, we have obtained the calculated dependences of the power and efficiency of generation on the reflectivity of mirrors in a laser cavity.
Boichenko, A M [A M Prokhorov General Physics Institute, Russian Academy of Sciences, Moscow (Russian Federation); Klenovskii, M S [National Research Tomsk Polytechnic University, Tomsk (Russian Federation)
2015-12-31
By using the previously developed kinetic model, we have carried out simulations to study the possibility of laser generation of XeCl exciplex molecules in the working medium based on a mixture of Xe with CsCl vapours, excited by a longitudinal repetitively pulsed discharge. The formation mechanism of exciplex molecules in this mixture is fundamentally different from the formation mechanisms in the traditional mixtures of exciplex lasers. The conditions that make the laser generation possible are discussed. For these conditions, with allowance for available specific experimental conditions of the repetitively pulsed discharge excitation, we have obtained the calculated dependences of the power and efficiency of generation on the reflectivity of mirrors in a laser cavity. (active media)
Augmenting Scheffe Linear Mixture Models With Squared and/or Crossproduct Terms
Piepel, Gregory F.; Szychowski, Jeffrey M.; Loeppky, Jason L.
2001-01-01
A glass composition variation study (CVS) for high-level waste (HLW) stored at the Idaho National Engineering and Environmental Laboratory (INEEL) is being statistically designed and performed in phases over several years. The purpose of the CVS is to investigate and model how HLW-glass properties depend on glass composition within a glass composition region compatible with the expected range of INEEL HLW. The resulting glass property-composition models will be used to develop desirable glass formulations and other purposes. Phases 1 and 2 of the CVS have been completed so far, and are briefly described. The main focus of this paper is the CVS Phase 3 experimental design (test matrix). The Phase 3 experimental design was chosen to augment the Phase 1 and 2 data with additional data points, as well as to account for additional glass components of interest not studied in Phases 1 and/or 2. The paper describes how these Phase 3 experimental design augmentation challenges were addressed using the previous data, preliminary property-composition models, and statistical mixture experiment and optimal experimental design methods and software. The resulting Phase 3 experimental design of 30 simulated HAW glasses is presented and discussed
Theoretical study of molecular vibration and Application to linear triatomic molecules: case of OCS
Andrianavalomahefa, A.
2014-01-01
Our aim is to give a theoretical approach to the calculation of vibrational energy levels of polyatomic molecules. By using matrix calculation, we have to solve an eigenvalue equation that gives normal vibration frequencies of the system. A basis change introduces normal coordinates of vibration, which diagonalize the Hamiltonian. The harmonic approximation gives a rough evaluation of parameters which describe the system. Then, we introduce nonlinear terms to take into account the anharmonicity of interatomic bounds. Morse oscillator gives good approximation for diatomic molecules. We consider cubic and quartic potential terms for polyatomic molecules. We treat the problem both in classical and quantum approach. The results thus obtained are applied to study longitudinal vibration of carbonyl sulfide. [fr
Lemieux Sébastien
2006-08-01
Full Text Available Abstract Background The identification of differentially expressed genes (DEGs from Affymetrix GeneChips arrays is currently done by first computing expression levels from the low-level probe intensities, then deriving significance by comparing these expression levels between conditions. The proposed PL-LM (Probe-Level Linear Model method implements a linear model applied on the probe-level data to directly estimate the treatment effect. A finite mixture of Gaussian components is then used to identify DEGs using the coefficients estimated by the linear model. This approach can readily be applied to experimental design with or without replication. Results On a wholly defined dataset, the PL-LM method was able to identify 75% of the differentially expressed genes within 10% of false positives. This accuracy was achieved both using the three replicates per conditions available in the dataset and using only one replicate per condition. Conclusion The method achieves, on this dataset, a higher accuracy than the best set of tools identified by the authors of the dataset, and does so using only one replicate per condition.
Molecules with linear pi-conjugated pathways between all substituents : Omniconjugation
van der Veen, M.H.; Rispens, M.T; Jonkman, H.T.; Hummelen, J.C.
In this paper, omniconjugation is introduced as a topological phenomenon in pi-conjugated systems. Omniconjugated molecules are defined by the fact that they provide direct and fully pi-conjugated pathways between all subdstituents attached to them. Surprisingly, until now such topologies have never
Molecules with Linear π-Conjugated Pathways between All Substituents : Omniconjugation
Veen, Marleen H. van der; Rispens, Minze T.; Jonkman, Harry T.; Hummelen, Jan C.
2004-01-01
In this paper, omniconjugation is introduced as a topological phenomenon in π-conjugated systems. Omniconjugated molecules are defined by the fact that they provide direct and fully π-conjugated pathways between all substituents attached to them. Surprisingly, until now such topologies have never
Petrov, E.G.; Marchenko, A.; Kapitanchuk, O.; Katsonis, Nathalie Hélène; Fichou, D.
2014-01-01
The conductance properties of 1,3-(trimethylsilyl)-1-tridecene-6,12-diyne, a non-conjugated trimethylsil-acetylene molecule have been investigated both experimentally and theoretically. Based on scanning tunnelling spectroscopy experiments, a discussion on the mechanisms controlling the charge
Pomraning, G.C.
1997-05-01
The goal in this research was to continue the development of a comprehensive theory of linear transport/kinetic theory in a stochastic mixture of solids and immiscible fluids. Such a theory should predict the ensemble average and higher moments, such as the variance, of the particle or energy density described by the underlying transport/kinetic equation. The statistics studied correspond to N-state discrete random variables for the interaction coefficients and sources, with N denoting the number of components in the mixture. The mixing statistics considered were Markovian as well as more general statistics. In the absence of time dependence and scattering, the theory is well developed and described exactly by the master (Liouville) equation for Markovian mixing, and by renewal equations for non-Markovian mixing. The intent of this research was to generalize these treatments to include both time dependence and scattering. A further goal of this research was to develop approximate, but simpler, models from any comprehensive theory. In particular, a specific goal was to formulate a renormalized transport/kinetic theory of the usual nonstochastic form, but with effective interaction coefficients and sources to account for the stochastic nature of the problem. In the three and one-half year period of research summarized in this final report, they have made substantial progress in the development of a comprehensive theory of kinetic processes in stochastic mixtures. This progress is summarized in 16 archival journal articles, 7 published proceedings papers, and 2 comprehensive review articles. In addition, 17 oral presentations were made describing these research results
Koleva, Bojidarka B; Kolev, Tsonko M; Tsalev, Dimiter L; Spiteller, Michael
2008-01-22
Quantitative infrared (IR) and Raman spectroscopic approach for determination of phenacetin (Phen) and salophen (Salo) in binary solid mixtures with caffeine: phenacetin/caffeine (System 1) and salophen/caffeine (System 2) is presented. Absorbance ratios of 746 cm(-1) or 721 cm(-1) peaks (characteristic for each of determined compounds in the Systems 1 and 2) to 1509 cm(-1) and 1616 cm(-1) (attributed to Phen and Salo, respectively) were used. The IR spectroscopy gives confidence of 98.9% (System 1) and 98.3% (System 2), while the Raman spectroscopic data are with slightly higher confidence of 99.1% for both systems. The limits of detection for the compounds studied were 0.013 and 0.012 mole fraction for IR and Raman methods, respectively. Solid-state linear dichroic infrared (IR-LD) spectral analysis of solid mixtures was carried out with a view to obtaining experimental IR spectroscopic assignment of the characteristic IR bands of both determined compounds. The orientation technique as a nematic liquid crystal suspension was used, combined with the so-called reducing-difference procedure for polarized spectra interpretation. The possibility for obtaining supramolecular stereo structural information for Phen and Salo by comparing spectroscopic and crystallographic data has also been shown. An independent high-performance liquid chromatography-tandem mass spectrometry (HPLC-MS/MS) analysis was performed for comparison and validation of vibrational spectroscopy data. Applications to 10 tablets of commercial products APC and Sedalgin are given.
Etches, Adam; Madsen, Christian Bruun; Madsen, Lars Bojer
2010-01-01
A recent paper reported elliptically polarized high-order harmonics from aligned N2 using a linearly polarized driving field [X. Zhou et al., Phys. Rev. Lett. 102, 073902 (2009)]. This observation cannot be explained in the standard treatment of the Lewenstein model and has been ascribed to many...
A Linear Tetranuclear Dysprosium(III) Compound Showing Single-Molecule Magnet Behavior
Ke, Hongshan; Xu, Gong Feng; Guo, Yun-Nan; Gamez, Patrick; Beavers, Christine M; Teat, Simon J; Tang, Jinkui
2010-04-20
Although magnetic measurements reveal a single-relaxation time for a linear tetranuclear Dy(III) compound, the wide distribution of the relaxation time observed clearly suggests the presence of two slightly different anisotropic centres, therefore opening new avenues for investigating the relaxation dynamics of lanthanide aggregates.
Oliveira, Joao Paulo Cavalcante; Mota, F. de Brito; Rivelino, Roberto
2011-01-01
Full text. Carbon nano wires made of long linear atomic chains have attracted considerable interest due to their potential applications in nano electronics. We report a density-functional-theory study of the nuclear spin-spin coupling constants for nano assemblies made of two coronene molecules bridged by carbon linear chains, considering distinct sizes and spin multiplicities. Also, we examine the effects of two terminal conformations (syn and anti) of the terminal anchor pieces on the magnetic properties of the carbon chains via 13 C NMR calculations. Our results reveal that simplified chemical models such as those based on cumulenes or polyynes are not appropriate to describe the linear chains with sp 2 terminations. For these types of atomic chains, the electronic ground state of the even-numbered chains can be singlet or triplet, whereas the ground state of the odd-numbered chains can be doublet or quartet. We discuss how the 13 C NMR chemical shift absorption is affected by increasing the size and changing the parity of the linear carbon chains. We have found that the J coupling constants between the carbon atoms in the linear chains present a well-defined pattern, in good accordance with our electronic structure calculations. For example, in the -C 4 - units we obtain couplings of 43.8, 114.5, 84.6, 114.5, and 43.8 Hz from one end to the other
England, W.B.
1978-01-01
Uncorrelated and correlated potential energy curves and dipole moments are reported for linear KOH. The compound is found to be ionic, K + OH - . Minimum energy bond lengths are R/sub KO/=4.2913 au and R/sub OH/=1.7688 au, with an estimated accuracy of 2%. The corresponding dipole moment is 3.3 au (8.46 D) with a similar accuracy estimate. This is to our knowledge the first value ever reported for the KOH dipole moment, and the large value suggests that KOH will be an effective electron scatterer in MHD plasmas
WIDAD Elmahboub
2005-02-01
Full Text Available Researchers in remote sensing have attempted to increase the accuracy of land cover information extracted from remotely sensed imagery. Factors that influence the supervised and unsupervised classification accuracy are the presence of atmospheric effect and mixed pixel information. A linear mixture simulated model experiment is generated to simulate real world data with known end member spectral sets and class cover proportions (CCP. The CCP were initially generated by a random number generator and normalized to make the sum of the class proportions equal to 1.0 using MATLAB program. Random noise was intentionally added to pixel values using different combinations of noise levels to simulate a real world data set. The atmospheric scattering error is computed for each pixel value for three generated images with SPOT data. Accuracy can either be classified or misclassified. Results portrayed great improvement in classified accuracy, for example, in image 1, misclassified pixels due to atmospheric noise is 41 %. Subsequent to the degradation of atmospheric effect, the misclassified pixels were reduced to 4 %. We can conclude that accuracy of classification can be improved by degradation of atmospheric noise.
Kogan, Maxim; Beke-Somfai, Tamá s; Nordé n, Bengt
2011-01-01
Bicelles are excellent membrane-mimicking hosts for a dynamic and structural study of solutes with NMR, but the magnetic fields required for their alignment are hard to apply to optical conditions. Here we demonstrate that bicellar mixtures can be aligned by shear forces in a Couette flow cell, to provide orientation of membrane-bound retinoic acid, pyrene and cytochrome c (cyt c) protein, conveniently studied with linear dichroism spectroscopy. © 2011 The Royal Society of Chemistry.
Jacobson, Daniel; Stratt, Richard M.
2014-05-01
Because the geodesic pathways that a liquid follows through its potential energy landscape govern its slow, diffusive motion, we suggest that these pathways are logical candidates for the title of a liquid's "inherent dynamics." Like their namesake "inherent structures," these objects are simply features of the system's potential energy surface and thus provide views of the system's structural evolution unobstructed by thermal kinetic energy. This paper shows how these geodesic pathways can be computed for a liquid of linear molecules, allowing us to see precisely how such molecular liquids mix rotational and translational degrees of freedom into their dynamics. The ratio of translational to rotational components of the geodesic path lengths, for example, is significantly larger than would be expected on equipartition grounds, with a value that scales with the molecular aspect ratio. These and other features of the geodesics are consistent with a picture in which molecular reorientation adiabatically follows translation—molecules largely thread their way through narrow channels available in the potential energy landscape.
Zhang, Shanshan; Niu, Qingfen; Sun, Tao; Li, Yang; Li, Tianduo; Liu, Haixia
2017-08-01
A novel linear A-π-D-π-A-type organic small molecule Ph2(PDPP)2 consisting diketopyrrolopyrrole (DPP) as acceptor unit, biphenylene as donor unit and acetylene unit as π-linkage has been successfully designed and synthesized. Its corresponding thermal, photophysical and electrochemical properties as well as the photoinduced charge-separation process were investigated. Ph2(PDPP)2 exhibits high thermal stability and it can be soluble in common organic solvents such as chloroform and tetrahydrofuran. The photophysical properties show that DPP2Ph2 harvests sunlight over the entire visible spectrum range in the thin-film state (300-800 nm). DPP2Ph2 has lower band gaps and appropriate energy levels to satisfy the requirement of solution-processable organic solar cells. The efficient photoinduced charge separation process was clearly observed between DPP2Ph2 with PC61BM and the Ksv value was found to be as high as 2.13 × 104 M- 1. Therefore, these excellent properties demonstrate that the designed A-π-D-π-A-type small molecule Ph2(PDPP)2 is the prospective candidate as donor material for organic photovoltaic material.
Fraser, Diane P.; Zuckermann, Martin J.; Mouritsen, Ole G.
1991-01-01
A two-dimensional Monte Carlo simulation method based on the NpT ensemble and the Voronoi tesselation, which was previously developed for single-species hard-disk systems, is extended, along with a version of scaled-particle theory, to many-component mixtures. These systems are unusual in the sense...... and internal degrees of freedom leads to a rich phase structure that includes solid-liquid transitions (governed by the translational variables) as well as transitions involving changes in average disk size (governed by the internal variables). The relationship between these two types of transitions is studied...... by the method in the case of a binary mixture, and results are presented for varying disk-size ratios and degeneracies. The results are also compared with the predictions of the extended scaled-particle theory. Applications of the model are discussed in relation to lipid monolayers spread on air...
Mar'yanov, B.M.; Zarubin, A.G.; Shumar, S.V.
2003-01-01
A computer-based method is proposed for data processing in the successive potentiometric precipitation titration of a three-component mixture of differently charged ions. The method was tested on the data of the titration of an artificial solution containing a mixture of Cd(II), Hg(II), and Te(IV) with diethyldithiocarbamate using a chalcogenide Cd-selective or a glassy-carbon indicator electrodes and was used for an analysis of the main components in a semiconductor material, namely, a solid solution of mercury and cadmium tellurides. For concentrations of test ions in the model solution from 7.5 x 10 -3 to 3 x 10 -4 M, the RSD value varies from 0.01 to 0.3; the determination error does not exceed 6 %. The RSD value for the semiconductor alloy lies in the range from 0.002 to 0.01 [ru
Rasouli, Zolaikha; Ghavami, Raouf
2016-08-01
Vanillin (VA), vanillic acid (VAI) and syringaldehyde (SIA) are important food additives as flavor enhancers. The current study for the first time is devote to the application of partial least square (PLS-1), partial robust M-regression (PRM) and feed forward neural networks (FFNNs) as linear and nonlinear chemometric methods for the simultaneous detection of binary and ternary mixtures of VA, VAI and SIA using data extracted directly from UV-spectra with overlapped peaks of individual analytes. Under the optimum experimental conditions, for each compound a linear calibration was obtained in the concentration range of 0.61-20.99 [LOD = 0.12], 0.67-23.19 [LOD = 0.13] and 0.73-25.12 [LOD = 0.15] μg mL- 1 for VA, VAI and SIA, respectively. Four calibration sets of standard samples were designed by combination of a full and fractional factorial designs with the use of the seven and three levels for each factor for binary and ternary mixtures, respectively. The results of this study reveal that both the methods of PLS-1 and PRM are similar in terms of predict ability each binary mixtures. The resolution of ternary mixture has been accomplished by FFNNs. Multivariate curve resolution-alternating least squares (MCR-ALS) was applied for the description of spectra from the acid-base titration systems each individual compound, i.e. the resolution of the complex overlapping spectra as well as to interpret the extracted spectral and concentration profiles of any pure chemical species identified. Evolving factor analysis (EFA) and singular value decomposition (SVD) were used to distinguish the number of chemical species. Subsequently, their corresponding dissociation constants were derived. Finally, FFNNs has been used to detection active compounds in real and spiked water samples.
Grohmann, Thomas
2012-05-31
In this thesis the wave packet dynamics of nuclear spin isomers of polyatomic molecules after interaction with static and time-dependent magnetic fields and moderate intense nonresonant laser pulses is investigated. In particular, the process of inducing (internal) molecular rotation as well as alignment of molecules by manipulating their rotational or rotational-torsional degrees of freedom is studied. In the first part of the thesis all theoretical concepts for identifying nuclear spin isomers and for describing their quantum dynamics will be discussed. Especially the symmetrization postulate and themolecular symmetry group will be introduced and illustrated for some examples of molecules. These concepts will be extended to the case of identifying nuclear spin isomers in the presence of an external field. In the second part it is shown for nitromethane that magnetic fields are able to induce unidirectional rotations in opposite directions for different nuclear spin isomers of molecules containing methyl groups if the dipolar interaction is included. Additionally, it is demonstrated that different nuclear spin isomers of a chemical compound may show different alignment after the interaction with a moderate intense laser pulse. As shown for the rigid symmetric top propadien and the rigid asymmetric tops ethene and analogues, distinct pairs of nuclear spin isomers show at certain points in time a complementary behavior: while one isomer is showing alignment the partner isomer is showing anti-alignment. Moreover, it is illustrated that not every nuclear spin isomer can be aligned equally efficient. The alignment of non-rigid molecules is considered as well. As an example for a molecule with feasible torsion in the electronic ground state, the alignment of diboron tetrafluoride is investigated. It becomes apparent that not only rotational but also the torsional dynamics of the molecules is nuclear spin selective; different nuclear spin isomers have at distinct points
Mondal, Saptarsi; Biswas, Biswajit; Nandy, Tonima; Singh, Prashant Chandra
2017-09-20
The local structures between water-water, alcohol-water and alcohol-alcohol have been investigated for aqueous mixtures of ethanol (ETH) and monofluoroethanol (MFE) by the deconvolution of IR bands in the OH stretching region, molecular dynamics simulation and quantum chemical calculations. It has been found that the addition of a small amount of ETH into the aqueous medium increases the strength of the hydrogen bonds between water molecules. In an aqueous mixture of MFE, the substitution of a single fluorine induces a change in the orientation as well as the hydrogen bonding site of water molecules from the oxygen to the fluorine terminal of MFE. The switching of the hydrogen bonding site of water in the aqueous mixture of MFE results in comparatively strong hydrogen bonds between MFE and water molecules as well as less clustering of water molecules, unlike the case of the aqueous mixture of ETH. These findings about the modification of a hydrogen bond network by the hydrophobic fluorine group probably make fluorinated molecules useful for pharmaceutical as well as biological applications.
Dragoescu, D.; Teodorescu, M.; Barhala, A.; Wichterle, Ivan
2003-01-01
Roč. 68, č. 7 (2003), s. 1175-1192 ISSN 0010-0765 R&D Projects: GA ČR GA104/03/1555 Institutional research plan: CEZ:AV0Z4072921 Keywords : group contribution model * thermodynamics * chloroalkanes-linear ketones Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.041, year: 2003
Deffner, Veronika; Küchenhoff, Helmut; Breitner, Susanne; Schneider, Alexandra; Cyrys, Josef; Peters, Annette
2018-03-13
The ultrafine particle measurements in the Augsburger Umweltstudie, a panel study conducted in Augsburg, Germany, exhibit measurement error from various sources. Measurements of mobile devices show classical possibly individual-specific measurement error; Berkson-type error, which may also vary individually, occurs, if measurements of fixed monitoring stations are used. The combination of fixed site and individual exposure measurements results in a mixture of the two error types. We extended existing bias analysis approaches to linear mixed models with a complex error structure including individual-specific error components, autocorrelated errors, and a mixture of classical and Berkson error. Theoretical considerations and simulation results show, that autocorrelation may severely change the attenuation of the effect estimations. Furthermore, unbalanced designs and the inclusion of confounding variables influence the degree of attenuation. Bias correction with the method of moments using data with mixture measurement error partially yielded better results compared to the usage of incomplete data with classical error. Confidence intervals (CIs) based on the delta method achieved better coverage probabilities than those based on Bootstrap samples. Moreover, we present the application of these new methods to heart rate measurements within the Augsburger Umweltstudie: the corrected effect estimates were slightly higher than their naive equivalents. The substantial measurement error of ultrafine particle measurements has little impact on the results. The developed methodology is generally applicable to longitudinal data with measurement error. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Fahie, Monifa; Chisholm, Christina; Chen, Min
2015-02-24
Oligomeric protein nanopores with rigid structures have been engineered for the purpose of sensing a wide range of analytes including small molecules and biological species such as proteins and DNA. We chose a monomeric β-barrel porin, OmpG, as the platform from which to derive the nanopore sensor. OmpG is decorated with seven flexible loops that move dynamically to create a distinct gating pattern when ionic current passes through the pore. Biotin was chemically tethered to the most flexible one of these loops. The gating characteristic of the loop's movement in and out of the porin was substantially altered by analyte protein binding. The gating characteristics of the pore with bound targets were remarkably sensitive to molecular identity, even providing the ability to distinguish between homologues within an antibody mixture. A total of five gating parameters were analyzed for each analyte to create a unique fingerprint for each biotin-binding protein. Our exploitation of gating noise as a molecular identifier may allow more sophisticated sensor design, while OmpG's monomeric structure greatly simplifies nanopore production.
Gaudry, Jean-Baptiste
2000-01-01
This research thesis reports the study of two mechanisms of non linear interaction of a laser wave with matter. More particularly, it reports the experimental investigation of non linear optical properties of organometallic molecules in solution, as well as the damage of perfect silica under laser irradiation by using simulation codes. As far as optical properties are concerned, the author highlights the influence of the electronic configuration of the metal present in the organometallic compound, and the influence of the ligand on the second-order non-linear response. As far as the simulation is concerned, some experimental results have been reproduced. This work can be useful for the investigation of the extrinsic damage of imperfect materials, and for the design of experiments of transient measurements of excited silica [fr
Taschek, Marco; Egermann, Jan; Schwarz, Sabrina; Leipertz, Alfred
2005-11-01
Optimum fuel preparation and mixture formation are core issues in the development of modern direct-injection (DI) Diesel engines, as these are crucial for defining the border conditions for the subsequent combustion and pollutant formation process. The local fuel/air ratio can be seen as one of the key parameters for this optimization process, as it allows the characterization and comparison of the mixture formation quality. For what is the first time to the best of our knowledge, linear Raman spectroscopy is used to detect the fuel/air ratio and its change along a line of a few millimeters directly and nonintrusively inside the combustion bowl of a DI Diesel engine. By a careful optimization of the measurement setup, the weak Raman signals could be separated successfully from disturbing interferences. A simultaneous measurement of the densities of air and fuel was possible along a line of about 10 mm length, allowing a time- and space-resolved measurement of the local fuel/air ratio. This could be performed in a nonreacting atmosphere as well as during fired operating conditions. The positioning of the measurement volume next to the interaction point of one of the spray jets with the wall of the combustion bowl allowed a near-wall analysis of the mixture formation process for a six-hole nozzle under varying injection and engine conditions. The results clearly show the influence of the nozzle geometry and preinjection on the mixing process. In contrast, modulation of the intake air temperature merely led to minor changes of the fuel concentration in the measurement volume.
Flores-Nunes, Fabrício; Mattos, Jacó J; Zacchi, Flávia L; Serrano, Miguel A S; Piazza, Clei E; Sasaki, Silvio T; Taniguchi, Satie; Bicego, Márcia C; Melo, Cláudio M R; Bainy, Afonso C D
2015-11-01
Urban effluents are rich in nutrients, organic matter, pharmaceuticals and personal care products (PPCPs), pesticides, hydrocarbons, surfactants, and others. Previous studies have shown that oysters Crassostrea gigas accumulate significant levels of linear alkylbenzenes (LABs) in sanitary sewage contaminated sites, but there is little information about its toxicological effects in marine bivalves. The aim of this study was to analyze the transcription of genes in two tissues of C. gigas exposed for 12, 24, and 36 h to LABs or sanitary sewage. Likewise, the activity of antioxidant and biotransformation enzymes was measured in oysters exposed for 36 h in all groups. Oysters exposed to LABs and oysters exposed to sanitary sewage showed different patterns of transcriptional responses. LAB-exposed oysters showed lower level of biological responses than the oysters exposed to sanitary sewage. Despite the ability of the oyster C. gigas to accumulate LABs (28-fold), the data indicate that these contaminants are not the cause for the transcriptional responses observed in oysters exposed to sanitary sewage. Possibly, the biological changes observed in the sanitary sewage-exposed oysters are associated with the presence of other contaminants, which might have caused synergistic, additive, or antagonistic effects. The results show that FABP-like and GST-ω-like messenger RNAs (mRNAs) have a rapid response in tissues of oyster C. gigas exposed to sanitary sewage, suggesting a possible protective response and a role in maintaining homeostasis of these organisms.
Andrade, Carolina D.; Yanez, Ciceron O.; Rodriguez, Luis; Belfield, Kevin D.
2010-01-01
The synthesis, structural, and photophysical characterization of a series of new fluorescent donor–acceptor and acceptor-acceptor molecules, based on the fluorenyl ring system, with two-photon absorbing properties is described. These new compounds exhibited large Stokes shifts, high fluorescent quantum yields, and, significantly, high two-photon absorption cross sections, making them well suited for two-photon fluorescence microscopy (2PFM) imaging. Confocal and two-photon fluorescence microscopy imaging of COS-7 and HCT 116 cells incubated with probe I showed endosomal selectivity, demonstrating the potential of this class of fluorescent probes in multiphoton fluorescence microscopy. PMID:20481596
Giacomino, Agnese; Abollino, Ornella; Malandrino, Mery; Mentasti, Edoardo
2011-03-04
Single and sequential extraction procedures are used for studying element mobility and availability in solid matrices, like soils, sediments, sludge, and airborne particulate matter. In the first part of this review we reported an overview on these procedures and described the applications of chemometric uni- and bivariate techniques and of multivariate pattern recognition techniques based on variable reduction to the experimental results obtained. The second part of the review deals with the use of chemometrics not only for the visualization and interpretation of data, but also for the investigation of the effects of experimental conditions on the response, the optimization of their values and the calculation of element fractionation. We will describe the principles of the multivariate chemometric techniques considered, the aims for which they were applied and the key findings obtained. The following topics will be critically addressed: pattern recognition by cluster analysis (CA), linear discriminant analysis (LDA) and other less common techniques; modelling by multiple linear regression (MLR); investigation of spatial distribution of variables by geostatistics; calculation of fractionation patterns by a mixture resolution method (Chemometric Identification of Substrates and Element Distributions, CISED); optimization and characterization of extraction procedures by experimental design; other multivariate techniques less commonly applied. Copyright © 2010 Elsevier B.V. All rights reserved.
Mineo, Hirobumi; Fujimura, Yuichi
2015-06-01
We propose an ultrafast quantum switching method of π-electron rotations, which are switched among four rotational patterns in a nonplanar chiral aromatic molecule (P)-2,2’- biphenol and perform the sequential switching among four rotational patterns which are performed by the overlapped pump-dump laser pulses. Coherent π-electron dynamics are generated by applying the linearly polarized UV pulse laser to create a pair of coherent quasidegenerated excited states. We also plot the time-dependent π-electron ring current, and discussed ring current transfer between two aromatic rings.
Mineo, Hirobumi; Yamaki, Masahiro; Teranishi, Yoshiaki; Hayashi, Michitoshi; Lin, Sheng Hsien; Fujimura, Yuichi
2012-09-05
Nonplanar chiral aromatic molecules are candidates for use as building blocks of multidimensional switching devices because the π electrons can generate ring currents with a variety of directions. We employed (P)-2,2'-biphenol because four patterns of π-electron rotations along the two phenol rings are possible and theoretically determine how quantum switching of the π-electron rotations can be realized. We found that each rotational pattern can be driven by a coherent excitation of two electronic states under two conditions: one is the symmetry of the electronic states and the other is their relative phase. On the basis of the results of quantum dynamics simulations, we propose a quantum control method for sequential switching among the four rotational patterns that can be performed by using ultrashort overlapped pump and dump pulses with properly selected relative phases and photon polarization directions. The results serve as a theoretical basis for the design of confined ultrafast switching of ring currents of nonplanar molecules and further current-induced magnetic fluxes of more sophisticated systems.
Marrero-Ponce, Yovani; Martínez-Albelo, Eugenio R; Casañola-Martín, Gerardo M; Castillo-Garit, Juan A; Echevería-Díaz, Yunaimy; Zaldivar, Vicente Romero; Tygat, Jan; Borges, José E Rodriguez; García-Domenech, Ramón; Torrens, Francisco; Pérez-Giménez, Facundo
2010-11-01
Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones defined in algebra theory. The kth edge-adjacency matrix (E(k)) denotes the matrix of bond linear indices (non-stochastic) with regard to canonical basis set. The kth stochastic edge-adjacency matrix, ES(k), is here proposed as a new molecular representation easily calculated from E(k). Then, the kth stochastic bond linear indices are calculated using ES(k) as operators of linear transformations. In both cases, the bond-type formalism is developed. The kth non-stochastic and stochastic total linear indices are calculated by adding the kth non-stochastic and stochastic bond linear indices, respectively, of all bonds in molecule. First, the new bond-based molecular descriptors (MDs) are tested for suitability, for the QSPRs, by analyzing regressions of novel indices for selected physicochemical properties of octane isomers (first round). General performance of the new descriptors in this QSPR studies is evaluated with regard to the well-known sets of 2D/3D MDs. From the analysis, we can conclude that the non-stochastic and stochastic bond-based linear indices have an overall good modeling capability proving their usefulness in QSPR studies. Later, the novel bond-level MDs are also used for the description and prediction of the boiling point of 28 alkyl-alcohols (second round), and to the modeling of the specific rate constant (log k), partition coefficient (log P), as well as the antibacterial activity of 34 derivatives of 2-furylethylenes (third round). The comparison with other approaches (edge- and vertices-based connectivity indices, total and local spectral moments, and quantum chemical descriptors as well as E-state/biomolecular encounter parameters) exposes a good behavior of our method in this QSPR studies. Finally, the approach described in this study appears to be a very promising structural invariant, useful not only for QSPR studies but also for similarity
Rowlinson, J S; Baldwin, J E; Buckingham, A D; Danishefsky, S
2013-01-01
Liquids and Liquid Mixtures, Third Edition explores the equilibrium properties of liquids and liquid mixtures and relates them to the properties of the constituent molecules using the methods of statistical thermodynamics. Topics covered include the critical state, fluid mixtures at high pressures, and the statistical thermodynamics of fluids and mixtures. This book consists of eight chapters and begins with an overview of the liquid state and the thermodynamic properties of liquids and liquid mixtures, including vapor pressure and heat capacities. The discussion then turns to the thermodynami
Sinha, B K; Pal, Manisha; Das, P
2014-01-01
The book dwells mainly on the optimality aspects of mixture designs. As mixture models are a special case of regression models, a general discussion on regression designs has been presented, which includes topics like continuous designs, de la Garza phenomenon, Loewner order domination, Equivalence theorems for different optimality criteria and standard optimality results for single variable polynomial regression and multivariate linear and quadratic regression models. This is followed by a review of the available literature on estimation of parameters in mixture models. Based on recent research findings, the volume also introduces optimal mixture designs for estimation of optimum mixing proportions in different mixture models, which include Scheffé’s quadratic model, Darroch-Waller model, log- contrast model, mixture-amount models, random coefficient models and multi-response model. Robust mixture designs and mixture designs in blocks have been also reviewed. Moreover, some applications of mixture desig...
Ensor, D.D.; Shah, A.H.
1983-01-01
The extractions of trivalent lanthanides and actinides by synergistic mixtures of thenoyltrifluoroacetone (HTTA) and a variety of neutral oxygen donors are well documented. The large increase in the extent of extraction of the metal ion into the organic phase is believed to occur by one of three possible mechanisms. The first involves the direct replacement of residual waters of hydration on the metal by the neutral donor. In the second proposed mechanism, the residual waters remain attached to the metal and the neutral oxygen donor hydrogen bond to the complex through the waters. The final mechanism assumes the complex is not hydrated and the addition of the neutral donor requires the metal to increase its coordination number. A recent review of the synergistic effect showed that the proper interpretation of the mechanism requires the measurement of ΔH and ΔS for the reaction. The synergistic capabilities of a linear polyether, 1,13-bis-[8-quinolyl]-1,4,7,10,13-pentaoxotridecane (K-5), in combination with HTTA to extract Am(III) and Eu(III) have been recently reported by the investigators. The presence of the K-5 in the organic phase not only increased the extraction of the trivalent metals, but also showed a preference for Am(III) over Eu(III). This result was surprising since most neutral donors do not alter the selectivity of HTTA. In an effort to better understand the synergistic mechanism of the K-5/HTTA system, the thermodynamic parameters have been measured by a temperature variation method, and results are reported in this paper. 7 references
Hansen, J S; Daivis, Peter J; Todd, B D
2009-10-01
In this paper we present equilibrium molecular-dynamics results for the shear, rotational, and spin viscosities for fluids composed of linear molecules. The density dependence of the shear viscosity follows a stretched exponential function, whereas the rotational viscosity and the spin viscosities show approximately power-law dependencies. The frequency-dependent shear and spin viscosities are also studied. It is found that viscoelastic behavior is first manifested in the shear viscosity and that the real part of the spin viscosities features a maximum for nonzero frequency. The calculated transport coefficients are used together with the extended Navier-Stokes equations to investigate the effect of the coupling between the intrinsic angular momentum and linear momentum for highly confined fluids. Both steady and oscillatory flows are studied. It is shown, for example, that the fluid flow rate for Poiseuille flow is reduced by up to 10% in a 2 nm channel for a buta-triene fluid at density 236 kg m(-3) and temperature 306 K. The coupling effect may, therefore, become very important for nanofluidic applications.
Cao, Siqin; Sheong, Fu Kit; Huang, Xuhui
2015-01-01
Reference interaction site model (RISM) has recently become a popular approach in the study of thermodynamical and structural properties of the solvent around macromolecules. On the other hand, it was widely suggested that there exists water density depletion around large hydrophobic solutes (>1 nm), and this may pose a great challenge to the RISM theory. In this paper, we develop a new analytical theory, the Reference Interaction Site Model with Hydrophobicity induced density Inhomogeneity (RISM-HI), to compute solvent radial distribution function (RDF) around large hydrophobic solute in water as well as its mixture with other polyatomic organic solvents. To achieve this, we have explicitly considered the density inhomogeneity at the solute-solvent interface using the framework of the Yvon-Born-Green hierarchy, and the RISM theory is used to obtain the solute-solvent pair correlation. In order to efficiently solve the relevant equations while maintaining reasonable accuracy, we have also developed a new closure called the D2 closure. With this new theory, the solvent RDFs around a large hydrophobic particle in water and different water-acetonitrile mixtures could be computed, which agree well with the results of the molecular dynamics simulations. Furthermore, we show that our RISM-HI theory can also efficiently compute the solvation free energy of solute with a wide range of hydrophobicity in various water-acetonitrile solvent mixtures with a reasonable accuracy. We anticipate that our theory could be widely applied to compute the thermodynamic and structural properties for the solvation of hydrophobic solute
Megow, Joerg; Kulesza, Alexander; Qu Zhengwang; Ronneberg, Thomas; Bonacic-Koutecky, Vlasta; May, Volkhard
2010-01-01
Graphical abstract: Structure of a single Pheo (green: C-atoms, blue: N-atoms, red; O-atoms, light grey: H-atoms). - Abstract: Linear absorption spectra of a single Pheophorbid-a molecule (Pheo) dissolved in ethanol are calculated in a mixed quantum-classical approach. In this computational scheme the absorbance is mainly determined by the time-dependent fluctuations of the energy gap between the Pheo ground and excited electronic state. The actual magnitude of the energy gap is caused by the electrostatic solvent solute coupling as well as by contributions due to intra Pheo vibrations. For the latter a new approach is proposed which is based on precalculated potential energy surfaces (PES) described in a harmonic approximation. To get the respective nuclear equilibrium configurations and Hessian matrices of the two involved electronic states we carried out the necessary electronic structure calculations in a DFT-framework. Since the Pheo changes its spatial orientation in the course of a MD run, the nuclear equilibrium configurations change their spatial position, too. Introducing a particular averaging procedure, these configurations are determined from the actual MD trajectories. The usability of the approach is underlined by a perfect reproduction of experimental data. This also demonstrates that our proposed method is suitable for the description of more complex systems in future investigations.
Arevalo, Ricardo, Jr.; Brinckerhoff, William B.; Pinnick, Veronica T.; van Amerom, Friso H. W.; Danell, Ryan M.; Li, Xiang; Getty, Stephanie; Hovmand, Lars; Atanassova, Martina; Mahaffy, Paul R.;
2014-01-01
The 2018 ExoMars rover mission includes the Mars Organic Molecule Analyzer (MOMA) investigation. MOMA will examine the chemical composition of samples acquired from depths of up to two meters below the martian surface, where organics may be protected from degradation derived from cosmic radiation and/or oxidative chemical reactions. When combined with the complement of instruments in the rover's Pasteur Payload, MOMA has the potential to reveal the presence of a wide range of organics preserved in a variety of mineralogical environments, and to begin to understand the structural character and potential origin of those compounds. The MOMA investigation is led by the Max Planck Institute for Solar System Research (MPS) with the mass spectrometer subsystem provided by NASA GSFC. MOMA's linear ion trap mass spectrometer (ITMS) is designed to analyze molecular composition of: (i) gas evolved from pyrolyzed powder samples and separated in a gas chromatograph; and, (ii) ions directly desorbed from crushed solid samples at Mars ambient pressure, as enabled by a pulsed UV laser system, fast-actuating aperture valve and capillary ion inlet. Breadboard ITMS and associated electronics have been advanced to high end-to-end fidelity in preparation for flight hardware delivery to Germany in 2015.
A study on the electro-oxidation and electropolymerization of a new OPE linear molecule by EQCM and in situ FTIR spectroelectrochemistry
Luo Jiao; Liu Meiling; Zhao Qiangqin; Zhao Jie; Zhang Youyu; Tan Liang; Tang Hao; Xie Qingji; Li Haitao; Yao Shouzhuo
2010-01-01
A novel symmetric conjugated oligo(phenylene-ethynylene) (OPE) linear molecule (1,4-bis(4-aminophenylethynyl)benzene); BAB) was synthesized by Sonogashira cross-coupling reactions. The structure and purity of the compound were confirmed by 1 H NMR, 13 C NMR and infrared (IR) and mass spectrometry (MS). The electrochemical oxidation process and mechanism of BAB were investigated via in situ Fourier transform infrared (FTIR) spectroelectrochemistry and electrochemical quartz crystal microbalance (EQCM). The electrochemical oxidation mechanism of BAB was proposed. The studies revealed that the BAB concentration and oxidation potential had a significant influence on the growth of the polymer film. A densely packed polymer film, which exhibited nonelectroactivity, was formed when a high monomer concentration and a high oxidation potential were used. When the electropolymerization of BAB was conducted at a lower concentration, a new pair of redox peaks appeared, and the resultant thin film had better electroactivity. The in situ FTIR studies confirmed that BAB could be electro-oxidized into radical cations and then electropolymerized via para (N-N) and/or ortho (N-C) coupling reactions to form polymers with a larger conjugated π-electron system. The surface morphology of the poly-BAB was also investigated with atomic force microscopy (AFM) and scanning electron microscopy (SEM).
Ma, Q.; Boulet, C.; Tipping, R. H.
2014-01-01
The refinement of the Robert-Bonamy (RB) formalism by considering the line coupling for isotropic Raman Q lines of linear molecules developed in our previous study [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] has been extended to infrared P and R lines. In these calculations, the main task is to derive diagonal and off-diagonal matrix elements of the Liouville operator iS1 - S2 introduced in the formalism. When one considers the line coupling for isotropic Raman Q lines where their initial and final rotational quantum numbers are identical, the derivations of off-diagonal elements do not require extra correlation functions of the ^S operator and their Fourier transforms except for those used in deriving diagonal elements. In contrast, the derivations for infrared P and R lines become more difficult because they require a lot of new correlation functions and their Fourier transforms. By introducing two dimensional correlation functions labeled by two tensor ranks and making variable changes to become even functions, the derivations only require the latters' two dimensional Fourier transforms evaluated at two modulation frequencies characterizing the averaged energy gap and the frequency detuning between the two coupled transitions. With the coordinate representation, it is easy to accurately derive these two dimensional correlation functions. Meanwhile, by using the sampling theory one is able to effectively evaluate their two dimensional Fourier transforms. Thus, the obstacles in considering the line coupling for P and R lines have been overcome. Numerical calculations have been carried out for the half-widths of both the isotropic Raman Q lines and the infrared P and R lines of C2H2 broadened by N2. In comparison with values derived from the RB formalism, new calculated values are significantly reduced and become closer to measurements.
Mar'yanov, B.M.; Zarubin, A.G.; Shumar, S.V.
2003-01-01
A method is proposed for the computer processing of curve of differential potentiometric titration of a binary mixture of heterovalent ions using precipitation reactions. The method is based on the transformation of the titration curve to segment-line characteristics, whose parameters (within the accuracy of the least-squares method) determine the sequence of the equivalence points and solubility products of the resulting precipitation. The method is applied to the titration of Ag(I)-Cd)II), Hg(II)-Te(IV), and Cd(II)-Te(IV) mixtures by a sodium diethyldithiocarbamate solution with membrane sulfide and glassy carbon indicator electrodes. For 4 to 11 mg of the analyte in 50 ml of the solution, RSD varies from 1 to 9% [ru
Studzinski Diane
2009-01-01
Full Text Available Abstract Background Cytokines secreted by immune cells and activated glia play central roles in both the pathogenesis of and protection from damage to the central nervous system (CNS in multiple sclerosis (MS. Methods We have used gene array analysis to identify the initial direct effects of cytokines on CNS glia by comparing changes in early gene expression in CNS glial cultures treated for 6 hours with cytokines typical of those secreted by Th1 and Th2 lymphocytes and monocyte/macrophages (M/M. Results In two previous papers, we summarized effects of these cytokines on immune-related molecules, and on neural and glial related proteins, including neurotrophins, growth factors and structural proteins. In this paper, we present the effects of the cytokines on molecules involved in metabolism, signaling and regulatory mechanisms in CNS glia. Many of the changes in gene expression were similar to those seen in ischemic preconditioning and in early inflammatory lesions in experimental autoimmune encephalomyelitis (EAE, related to ion homeostasis, mitochondrial function, neurotransmission, vitamin D metabolism and a variety of transcription factors and signaling pathways. Among the most prominent changes, all three cytokine mixtures markedly downregulated the dopamine D3 receptor, while Th1 and Th2 cytokines downregulated neuropeptide Y receptor 5. An unexpected finding was the large number of changes related to lipid metabolism, including several suggesting a switch from diacylglycerol to phosphatidyl inositol mediated signaling pathways. Using QRT-PCR we validated the results for regulation of genes for iNOS, arginase and P glycoprotein/multi-drug resistance protein 1 (MDR1 seen at 6 hours with microarray. Conclusion Each of the three cytokine mixtures differentially regulated gene expression related to metabolism and signaling that may play roles in the pathogenesis of MS, most notably with regard to mitochondrial function and neurotransmitter
Kang, Sungmin; Nguyen, Ha; Nakajima, Shunpei; Tokita, Masatoshi; Watanabe, Junji
2013-05-01
We examined the biaxial and antiferroelectric properties in the Smectic-APA (Sm-APA) phase of bent-shaped DC-S-8. The biaxiality, which results from the existence of a secondary director, was well established from birefringence observations in the homeotropically aligned Sm-APA. By entering into Sm-APA phase, the birefringence (Δn, difference between two refractive indices of short axes) continuously increased from 0 to 0.02 with decreasing temperature. The antiferroelectric switching and second harmonic generation (SHG) activity on the field-on state were also observed in the Sm-APA phase, and the evaluated spontaneous polarization (PS) value strongly depended on temperature. The temperature dependence of Δn and PS resembles each other and follows Haller's approximation, showing that the biaxiality is due to polar packing in which the molecules are preferentially packed with their bent direction arranged in the same direction, and that the phase transition of Sm-APA to Sm-A is second order. The biaxiality was further examined in chiral Sm-APA*. Doping with chiral components induced the helical twisting of the secondary director in the Sm-APA* phase, which was confirmed by observing the reflection of the circular dichroism (CD) bands in the homeotropically aligned cell. The helical pitch of Sm-APA* is tunable in the range of 300-700 nm wavelength with a variation in the chiral content of 5 to 10 weight (wt)%.
Park, Sung Kyun; Zhao, Zhangchen; Mukherjee, Bhramar
2017-09-26
There is growing concern of health effects of exposure to pollutant mixtures. We initially proposed an Environmental Risk Score (ERS) as a summary measure to examine the risk of exposure to multi-pollutants in epidemiologic research considering only pollutant main effects. We expand the ERS by consideration of pollutant-pollutant interactions using modern machine learning methods. We illustrate the multi-pollutant approaches to predicting a marker of oxidative stress (gamma-glutamyl transferase (GGT)), a common disease pathway linking environmental exposure and numerous health endpoints. We examined 20 metal biomarkers measured in urine or whole blood from 6 cycles of the National Health and Nutrition Examination Survey (NHANES 2003-2004 to 2013-2014, n = 9664). We randomly split the data evenly into training and testing sets and constructed ERS's of metal mixtures for GGT using adaptive elastic-net with main effects and pairwise interactions (AENET-I), Bayesian additive regression tree (BART), Bayesian kernel machine regression (BKMR), and Super Learner in the training set and evaluated their performances in the testing set. We also evaluated the associations between GGT-ERS and cardiovascular endpoints. ERS based on AENET-I performed better than other approaches in terms of prediction errors in the testing set. Important metals identified in relation to GGT include cadmium (urine), dimethylarsonic acid, monomethylarsonic acid, cobalt, and barium. All ERS's showed significant associations with systolic and diastolic blood pressure and hypertension. For hypertension, one SD increase in each ERS from AENET-I, BART and SuperLearner were associated with odds ratios of 1.26 (95% CI, 1.15, 1.38), 1.17 (1.09, 1.25), and 1.30 (1.20, 1.40), respectively. ERS's showed non-significant positive associations with mortality outcomes. ERS is a useful tool for characterizing cumulative risk from pollutant mixtures, with accounting for statistical challenges such as high
van der Wiel, M. H. D.; Pagani, L.; van der Tak, F. F. S.; Kaźmierczak, M.; Ceccarelli, C.
2013-05-01
Context. Linear rotor molecules such as CO, HCO+ and HCN are important probes of star-forming gas. For these species, temperatures of ≲ 50 K are sufficient to produce emission lines that are observable from the ground at (sub)millimeter wavelengths. Molecular gas in the environment of massive protostellar objects, however, is known to reach temperatures of several hundred K. To probe this, space-based far-infrared observations are required. Aims: We aim to reveal the gas energetics in the circumstellar environment of the prototypical high-mass protostellar object AFGL 2591. Methods: Rotational spectral line signatures of CO species, HCO+, CS, HCN and HNC from a 490-1240 GHz survey with Herschel/HIFI, complemented by ground-based JCMT and IRAM 30 m spectra, cover transitions in the energy range (Eup/k) between 5 K and ~ 300 K. Selected frequency settings in the highest frequency HIFI bands (up to 1850 GHz) extend this range to 750 K for 12C16O. The resolved spectral line profiles are used to separate and study various kinematic components. Observed line intensities are compared with a numerical model that calculates excitation balance and radiative transfer based on spherical geometry. Results: The line profiles show two emission components, the widest and bluest of which is attributed to an approaching outflow and the other to the envelope. We find evidence for progressively more redshifted and wider line profiles from the envelope gas with increasing energy level. This trend is qualitatively explained by residual outflow contribution picked up in the systematically decreasing beam size. Integrated line intensities for each species decrease as Eup/k increases from ≲ 50 to ~700 K. The H2 density and temperature of the outflow gas are constrained to ~105-106 cm-3 and 60-200 K. In addition, we derive a temperature between 9 and 17 K and N(H2) ~ 3 × 1021 cm-2 for a known foreground cloud seen in absorption, and N(H2) ≲ 1019 cm-2 for a second foreground component
Vojs, Marian; Varga, Marián; Babchenko, Oleg; Ižák, Tibor; Mikolášek, M.; Marton, M.; Kromka, Alexander
2014-01-01
Roč. 312, SEP (2014), s. 226-230 ISSN 0169-4332 R&D Projects: GA ČR(CZ) GBP108/12/G108 Institutional support: RVO:68378271 Keywords : pulsed linear antenna microwave chemical vapor deposition * nanocrystalline diamond * Raman spectroscopy * admittance spectroscopy * n-type conductive NCD Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.711, year: 2014
Alaofi, Ahmed; On, Ngoc; Kiptoo, Paul; Williams, Todd D; Miller, Donald W; Siahaan, Teruna J
2016-02-01
The aim of this study is to evaluate the effect of peptide cyclization on the blood-brain barrier (BBB) modulatory activity and plasma stability of His-Ala-Val peptides, which are derived from the extracellular 1 domain of human E-cadherin. The activities to modulate the intercellular junctions by linear HAV4 (Ac-SHAVAS-NH2), cyclic cHAVc1 (Cyclo(1,8)Ac-CSHAVASC-NH2), and cyclic cHAVc3 (Cyclo(1,6)Ac-CSHAVC-NH2) were compared in in vitro and in vivo BBB models. Linear HAV4 and cyclic cHAVc1 have the same junction modulatory activities as assessed by in vitro MDCK monolayer model and in situ rat brain perfusion model. In contrast, cyclic cHAVc3 was more effective than linear HAV4 in modulating MDCK cell monolayers and in improving in vivo brain delivery of Gd-DTPA on i.v. administration in Balb/c mice. Cyclic cHAVc3 (t1/2 = 12.95 h) has better plasma stability compared with linear HAV4 (t1/2 = 2.4 h). The duration of the BBB modulation was longer using cHAVc3 (2-4 h) compared with HAV4 (brain delivery of IRdye800cw-PEG (25 kDa) as detected by near IR imaging. The result showed that cyclic cHAVc3 peptide had better activity and plasma stability than linear HAV4 peptide. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.
Ion swarm data for electrical discharge modeling in air and flue gas mixtures
Nelson, D.; Benhenni, M.; Eichwald, O.; Yousfi, M.
2003-01-01
The first step of this work is the determination of the elastic and inelastic ion-molecule collision cross sections for the main ions (N 2 + , O 2 + , CO 2 + , H 2 O + and O - ) usually present either in the air or flue gas discharges. The obtained cross section sets, given for ion kinetic energies not exceeding 100 eV, correspond to the interactions of each ion with its parent molecule (symmetric case) or nonparent molecule (asymmetric case). Then by using these different cross section sets, it is possible to obtain the ion swarm data for the different gas mixtures involving N 2 , CO 2 , H 2 O and O 2 molecules whatever their relative proportions. These ion swarm data are obtained from an optimized Monte Carlo method well adapted for the ion transport in gas mixtures. This also allows us to clearly show that the classical linear approximations usually applied for the ion swarm data in mixtures such as Blanc's law are far to be valid. Then, the ion swarm data are given in three cases of gas mixtures: a dry air (80% N 2 , 20% O 2 ), a ternary gas mixture (82% N 2 , 12% CO 2 , 6% O 2 ) and a typical flue gas (76% N 2 , 12% CO 2 , 6% O 2 , 6% H 2 O). From these reliable ion swarm data, electrical discharge modeling for a wire to plane electrode configuration has been carried out in these three mixtures at the atmospheric pressure for different applied voltages. Under the same discharge conditions, large discrepancies in the streamer formation and propagation have been observed in these three mixture cases. They are due to the deviations existing not only between the different effective electron-molecule ionization rates but also between the ion transport properties mainly because of the presence of a highly polar molecule such as H 2 O. This emphasizes the necessity to properly consider the ion transport in the discharge modeling
Li, Jiaru; Joubert-Doriol, Loïc; Izmaylov, Artur F.
2017-08-01
We investigate geometric phase (GP) effects in nonadiabatic transitions through a conical intersection (CI) in an N-dimensional linear vibronic coupling (ND-LVC) model. This model allows for the coordinate transformation encompassing all nonadiabatic effects within a two-dimensional (2D) subsystem, while the other N - 2 dimensions form a system of uncoupled harmonic oscillators identical for both electronic states and coupled bi-linearly with the subsystem coordinates. The 2D subsystem governs ultra-fast nonadiabatic dynamics through the CI and provides a convenient model for studying GP effects. Parameters of the original ND-LVC model define the Hamiltonian of the transformed 2D subsystem and thus influence GP effects directly. Our analysis reveals what values of ND-LVC parameters can introduce symmetry breaking in the 2D subsystem that diminishes GP effects.
Preferential solvation of fluorenone and 4-hydroxyfluorenone in binary solvent mixtures
Jozefowicz, Marek; Heldt, Janina R.
2003-01-01
Preferential solvation of fluorenone and 4-hydroxyfluorenone in binary solvent mixtures has been studied using steady-state spectroscopic measurements. This study concerns the solvent-induced shift of the absorption and fluorescence spectra of both molecules in two solvent mixtures, i.e., cyclohexane-tetrahydrofuran and cyclohexane-ethanol. The first system contains polar solute molecules, fluorenone and 4-hydroxyfluorenone, in a mixture of polar aprotic (tetrahydrofuran) and non-polar (cyclohexane) solvents. In the second solvents mixture, hydrogen bonding with solute molecules (ethanol) may occur. The results of spectroscopic measurements are analysed using theoretical models of Bakshiev, Mazurenko and Suppan which describe preferential solvation phenomena. In the case of cyclohexane-tetrahydrofuran mixtures, the deviation from linearity in the absorption and fluorescence solvatochromic shifts vs. the solution polarity is due to non-specific dipolar solvent-solute interactions. For cyclohexane-ethanol binary mixtures, both non-specific and specific (hydrogen bond and proton-relay tautomerization) interactions contribute to the observed solvatochromism
Maurer, Reinhard J; Reuter, Karsten
2013-07-07
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion Δ-self-consistent field method by Gavnholt et al. [Phys. Rev. B 78, 075441 (2008)] presents an efficient alternative to time consuming quasi-particle calculations. In this method, the standard Kohn-Sham equations of density-functional theory are solved with the constraint of a non-equilibrium occupation in a region of Hilbert-space resembling gas-phase orbitals of the adsorbate. In this work, we discuss the applicability of this method for the excited-state dynamics of metal-surface mounted organic adsorbates, specifically in the context of molecular switching. We present necessary advancements to allow for a consistent quality description of excited-state potential-energy surfaces (PESs), and illustrate the concept with the application to Azobenzene adsorbed on Ag(111) and Au(111) surfaces. We find that the explicit inclusion of substrate electronic states modifies the topologies of intra-molecular excited-state PESs of the molecule due to image charge and hybridization effects. While the molecule in gas phase shows a clear energetic separation of resonances that induce isomerization and backreaction, the surface-adsorbed molecule does not. The concomitant possibly simultaneous induction of both processes would lead to a significantly reduced switching efficiency of such a mechanism.
Nuri ÖZTÜRK
2018-02-01
Full Text Available The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5 molecule has been done using 1H and 13C NMR chemical shifts, FT-IR and Raman spectroscopies. Conformational forms have been determined depending on orientation of N-benzyloxycarbonyloxy and 5-norbornene-2,3-dicarboximide (NDI groups of the title compound. The structural geometric optimizations, vibrational wavenumbers, NMR chemical shifts (in vacuum and chloroform and HOMO-LUMO analyses for all conformers of the title molecule have been done with DFT/CAM-B3LYP method at the 6-311++G(d,p basis set. Additionally, based on the calculated HOMO and LUMO energy values, some molecular properties such as ionization potential (I, electron affinity (A, electronegativity (χ, chemical hardness (h, chemical softness (z, chemical potential (μ and electrophilicity index (w parameters are determined for all conformers. The non-linear optical (NLO properties have been studied for the title molecule. We can say that the experimental spectral data are in accordance with calculated values.
Klyusov, A A; Bakshutov, V S; Kulyavtsev, V A
1980-10-23
A grouting mixture is proposed for low-temperature boreholes. The mixture contains cement, beta gypsum polyhydrate, and calcium chloride, so as to increase the water resistance and strength properties of expanding brick at conditions from 20 to -5/sup 0/ C, the components are in the following ratios: (by wt.-%): cement, 77.45-88.06; beta gypsum polyhydrate, 9.79-19.36; calcium chloride, 2.15-3.19. Grouting mortar for cold boreholes serves as the cement.
Quantiles for Finite Mixtures of Normal Distributions
Rahman, Mezbahur; Rahman, Rumanur; Pearson, Larry M.
2006-01-01
Quantiles for finite mixtures of normal distributions are computed. The difference between a linear combination of independent normal random variables and a linear combination of independent normal densities is emphasized. (Contains 3 tables and 1 figure.)
Lin, Mong-Shang; Fu, Chang-Ling; Olague-Marchan, Monica; Hacker, Mary K; Zillikens, Detlef; Giudice, George J; Fairley, Janet A
2002-03-01
Linear IgA bullous disease (LABD) is an autoimmune skin disease characterized by subepidermal blisters and IgA autoantibodies directed against the epidermal basement membrane zone (BMZ) of the skin. Various antigens have been identified as targets of IgA autoantibodies including BP180, a type II glycoprotein that spans the BMZ and lamina lucida. Previously, we have identified a subset of LABD patients whose sera contained IgA antibodies against the 16th noncollagenous (NC16A) domain of BP180. NC16A was previously shown to harbor epitopes that are recognized by both autoantibodies and T cells from patients with bullous pemphigoid and herpes gestationis and is thought to be associated with the development of these immunobullous diseases. The aim of this study was to determine whether T lymphocytes from LABD patients with anti-NC16A IgA autoantibodies respond to epitopes in the same region of the BP180 protein. Indeed, of the four LABD patients in our study, all had T cells that specifically proliferated in response to NC16A. Moreover, two subfragments of NC16A were identified as the predominant targets of LABD T cells. Further analysis of T cell lines and clones derived from these patients revealed that these cells express a CD4 memory T cell phenotype and secrete a Th1/Th2 mixed-cytokine profile, characteristics similar to those of T cells in bullous pemphigoid patients. Our data suggest that the BP180 protein, typically the NC16A region, is the common target of both cellular and humoral immune responses in some LABD patients. This information helps to further elucidate the autoimmune mechanisms in this disease.
Jianhui Xu
2016-11-01
Full Text Available Land surface characteristics, including soil type, terrain slope, and antecedent soil moisture, have significant impacts on surface runoff during heavy precipitation in highly urbanized areas. In this study, a Linear Spectral Mixture Analysis (LSMA method is modified to extract high-precision impervious surface, vegetation, and soil fractions. In the modified LSMA method, the representative endmembers are first selected by combining a high-resolution image from Google Earth; the unmixing results of the LSMA are then post-processed to reduce errors of misclassification with Normalized Difference Built-up Index (NDBI and Normalized Difference Vegetation Index (NDVI. The modified LSMA is applied to the Landsat 8 Operational Land Imager (OLI image from 18 October 2015 of the main urban area of Guangzhou city. The experimental result indicates that the modified LSMA shows improved extraction performance compared with the conventional LSMA, as it can significantly reduce the bias and root-mean-square error (RMSE. The improved impervious surface, vegetation, and soil fractions are used to calculate the composite curve number (CN for each pixel according to the Soil Conservation Service curve number (SCS-CN model. The composite CN is then adjusted with regional data of the terrain slope and total 5-day antecedent precipitation. Finally, the surface runoff is simulated with the SCS-CN model by combining the adjusted CN and real precipitation data at 1 p.m., 4 May 2015.
Guimarães, Ricardo J P S; Freitas, Corina C; Dutra, Luciano V; Scholte, Ronaldo G C; Amaral, Ronaldo S; Drummond, Sandra C; Shimabukuro, Yosio E; Oliveira, Guilherme C; Carvalho, Omar S
2010-07-01
This paper analyses the associations between Normalized Difference Vegetation Index (NDVI) and Enhanced Vegetation Index (EVI) on the prevalence of schistosomiasis and the presence of Biomphalaria glabrata in the state of Minas Gerais (MG), Brazil. Additionally, vegetation, soil and shade fraction images were created using a Linear Spectral Mixture Model (LSMM) from the blue, red and infrared channels of the Moderate Resolution Imaging Spectroradiometer spaceborne sensor and the relationship between these images and the prevalence of schistosomiasis and the presence of B. glabrata was analysed. First, we found a high correlation between the vegetation fraction image and EVI and second, a high correlation between soil fraction image and NDVI. The results also indicate that there was a positive correlation between prevalence and the vegetation fraction image (July 2002), a negative correlation between prevalence and the soil fraction image (July 2002) and a positive correlation between B. glabrata and the shade fraction image (July 2002). This paper demonstrates that the LSMM variables can be used as a substitute for the standard vegetation indices (EVI and NDVI) to determine and delimit risk areas for B. glabrata and schistosomiasis in MG, which can be used to improve the allocation of resources for disease control.
Zhang, Xiao-Long; Ma, Yong-Tao; Zhai, Yu; Li, Hui
2018-03-01
A first effective six-dimensional ab initio potential energy surface (PES) for CH3F-H2 which explicitly includes the intramolecular Q3 stretching normal mode of the CH3F monomer is presented. The electronic structure computations have been carried out at the explicitly correlated coupled cluster level of theory [CCSD(T)-F12a] with an augmented correlation-consistent triple zeta basis set. Five-dimensional analytical intermolecular PESs for ν3(CH3F) = 0 and 1 are then obtained by fitting the vibrationally averaged potentials to the Morse/Long-Range (MLR) potential function form. The MLR function form is applied to the nonlinear molecule-linear molecule case for the first time. These fits to 25 015 points have root-mean-square deviations of 0.74 cm-1 and 0.082 cm-1 for interaction energies less than 0.0 cm-1. Using the adiabatic hindered-rotor approximation, three-dimensional PESs for CH3F-paraH2 are generated from the 5D PESs over all possible orientations of the hydrogen monomer. The infrared and microwave spectra for CH3F-paraH2 dimer are predicted for the first time. These analytic PESs can be used for modeling the dynamical behavior in CH3F-(H2)N clusters, including the possible appearance of microscopic superfluidity.
Gerald, II; Rex, E [Brookfield, IL; Klingler, Robert J [Glenview, IL; Rathke, Jerome W [Homer Glen, IL; Diaz, Rocio [Chicago, IL; Vukovic, Lela [Westchester, IL
2009-03-10
A method, apparatus, and system for constructing uniform macroscopic films with tailored geometric assemblies of molecules on the nanometer scale. The method, apparatus, and system include providing starting molecules of selected character, applying one or more force fields to the molecules to cause them to order and condense with NMR spectra and images being used to monitor progress in creating the desired geometrical assembly and functionality of molecules that comprise the films.
Arindam Chakraborty
2006-03-01
orbital in almost all conformations. One more important result of the present study is that, with the physical process of structural evolution from close angular shape to the linear transition state, the length of the ÃÂƒ (OÃ¢Â€Â“H decreases and its strength increases as a monotone function of reaction coordinates. The bond length is shortest and the strength is largest at the transition state of structural inversion. Result of structural effect of the present study during the evolution of molecular conformations is quite consistent with the result of a very refined calculation that one physically significant feature of force field that the stretching force constants at the linear geometry are considerably larger than their equilibrium counter parts. The variation of bond strength and the hybridization of s and p orbitals on O atom center to form the ÃÂƒ (OÃ¢Â€Â“H bond as a function of evolution of conformations is in accordance with CoulsonÃ¢Â€Â™s prediction. The total dipole moment of all conformations is partitioned into the contribution from bonds and lone pairs and correlated in terms of the computed hybridization in lone pairs. The analysis of the variation of dipole moment as a function of angular to linear structural evolution reveals that the dipole moment of H2O molecule is not due to the bond moments only but a significant contribution comes from a lone pair. It is strongly established that the dipole moment of water molecule at and around the equilibrium geometry is not due to the bond moments only and the major part of the molecular dipole comes from the contribution of lone pair electrons. This necessitates the accommodation of a lone pair of electrons in a hybrid orbital on O atom. The computed LMOÃ¢Â€Â™s webbed with partitioned molecular dipole reveal that one lone pair is in a pure p- type orbital and the other lone pair is in a hybrid of s and p, and not in a pure s type orbital as suggested on the basis of
Natural convection in ternary mixtures
Kremer, G.M.; Kai, L.
1981-01-01
The field equations for a mixture of a viscous fluid, a deformable solid and a non-viscous fluid are studied, based on a linearized theory proposed by Bowen. The fields of density of each constituent, temperature, velocity of each fluid and displacement of the solid are determined, for steady states flow of the mixture between two parallel planes and between two concentric cylinders which are maintained at diferent temperatures. (Author) [pt
Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 4. Molecule Matters – van der Waals Molecules - History and Some Perspectives on Intermolecular Forces. E Arunan. Feature Article Volume 14 Issue 4 April 2009 pp 346-356 ...
Phase-Modulated Nonresonant Laser Pulses Can Selectively Convert Enantiomers in a Racemic Mixture
Thomas, Esben Folger; Henriksen, Niels Engholm
2017-01-01
-modulated, nonresonant, linearly polarized Gaussian laser pulses that can selectively deracemize a racemic mixture of 3D-oriented, 3,5-difluoro-3',5'-dibromobiphenyl (F2H3C6-C6H3Br2) molecules, the laser-induced dynamics of which are well studied experimentally. These results strongly suggest that designing a closed......Deracemization occurs when a racemic molecular mixture is transformed into a mixture containing an excess of a single enantiomer. Recent advances in ultrafast laser technology hint at the possibility of using shaped pulses to generate deracemization via selective enantiomeric conversion; however......, experimental implementation remains a challenge and has not yet been achieved. Here we suggest a simple, yet novel approach to laser-induced enantiomeric conversion based on dynamic Stark control. We demonstrate theoretically that current laser and optical technology can be used to generate a pair of phase...
Atkins, Peters
2003-01-01
Originally published in 2003, this is the second edition of a title that was called 'the most beautiful chemistry book ever written'. In it, we see the molecules responsible for the experiences of our everyday life - including fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. With engaging prose Peter Atkins gives a non-technical account of an incredible range of aspects of the world around us, showing unexpected connections, and giving an insight into how this amazing world can be understood in terms of the atoms and molecules from which it is built. The second edition includes dozens of extra molecules, graphical presentation, and an even more accessible and enthralling account of the molecules themselves.
Solomon, Philip M.
1973-01-01
Radioastronomy reveals that clouds between the stars, once believed to consist of simple atoms, contain molecules as complex as seven atoms and may be the most massive objects in our Galaxy. (Author/DF)
Yaqub, M.; Ahmed, S.S.; Hussain, A.
2006-01-01
Dielectric constant, refractive index and the Kirkwood linear correlation factor of 1-propanol, 1-butanol and 1-pentanol in mixtures with carbon tetrachloride at various concentration have been measured at fixed frequency (100 KHz) at 303.15 K. For the study of dielectric properties of polar molecules in a non-polar solvent at different concentrations, polarization per unit volume and excess free-energy of mixing were evaluated at this temperature. In order to study the association of polar molecules in such a non-polar solvent, the Kirkwood correlation factor (g) between molecular pairs, which exists due to the hydrogen bond association suggesting the presence of some dimension in the liquid phase with a number of dimmers, was determined. The refractive index and dielectric constant measurements are expected to shed some light on the configuration of molecules in various mixtures, and give some idea about the specific interactions between components, which decrese with the increase in the concentration of alcohol. All the three mixtures showed different behaviour for the value of correlation factor (g) as a function of concentration. The response of 1-pentanol was broadly identical to that of small chain alcohols. The different behaviour of the correlation factor (g) was interpreted in terms of the Kirkwood-Frohlich theory, as it takes into account, explicitly, such type of short and long range interactions of a mixture of polar molecules with non-polar solvents. (author)
The Modified Enskog Equation for Mixtures
Beijeren, H. van; Ernst, M.H.
1973-01-01
In a previous paper it was shown that a modified form of the Enskog equation, applied to mixtures of hard spheres, should be considered as the correct extension of the usual Enskog equation to the case of mixtures. The main argument was that the modified Enskog equation leads to linear transport
Preedy, Victor R
2016-01-01
This book covers the structure and classification of adhesion molecules in relation to signaling pathways and gene expression. It discusses immunohistochemical localization, neutrophil migration, and junctional, functional, and inflammatory adhesion molecules in pathologies such as leukocyte decompression sickness and ischemia reperfusion injury. Highlighting the medical applications of current research, chapters cover diabetes, obesity, and metabolic syndrome; hypoxia; kidney disease; smoking, atrial fibrillation, and heart disease, the brain and dementia; and tumor proliferation. Finally, it looks at molecular imaging and bioinformatics, high-throughput technologies, and chemotherapy.
Shear viscosity of liquid mixtures: Mass dependence
Kaushal, Rohan; Tankeshwar, K.
2002-06-01
Expressions for zeroth, second, and fourth sum rules of transverse stress autocorrelation function of two component fluid have been derived. These sum rules and Mori's memory function formalism have been used to study shear viscosity of Ar-Kr and isotopic mixtures. It has been found that theoretical result is in good agreement with the computer simulation result for the Ar-Kr mixture. The mass dependence of shear viscosity for different mole fraction shows that deviation from ideal linear model comes even from mass difference in two species of fluid mixture. At higher mass ratio shear viscosity of mixture is not explained by any of the emperical model. (author)
Shear viscosity of liquid mixtures Mass dependence
Kaushal, R
2002-01-01
Expressions for zeroth, second, and fourth sum rules of transverse stress autocorrelation function of two component fluid have been derived. These sum rules and Mori's memory function formalism have been used to study shear viscosity of Ar-Kr and isotopic mixtures. It has been found that theoretical result is in good agreement with the computer simulation result for the Ar-Kr mixture. The mass dependence of shear viscosity for different mole fraction shows that deviation from ideal linear model comes even from mass difference in two species of fluid mixture. At higher mass ratio shear viscosity of mixture is not explained by any of the emperical model.
Home; Journals; Resonance – Journal of Science Education; Volume 16; Issue 12. Molecule Matters - Dinitrogen. A G Samuelson J Jabadurai. Volume 16 Issue 12 ... Author Affiliations. A G Samuelson1 J Jabadurai1. Department of Inroganic and Physical Chemistry, Indian Institute of Science, Bangalore 560 012, India.
Home; Journals; Resonance – Journal of Science Education; Volume 11; Issue 9. Molecule Matters - A Chromium Compound with a Quintuple Bond. K C Kumara Swamy. Feature Article Volume 11 Issue 9 September 2006 pp 72-75. Fulltext. Click here to view fulltext PDF. Permanent link:
Das, Animesh; Gieb, Klaus; Krupskaya, Yulia; Demeshko, Serhiy; Dechert, Sebastian; Klingeler, Rüdiger; Kataev, Vladislav; Büchner, Bernd; Müller, Paul; Meyer, Franc
2011-03-16
First members of a new family of heterometallic Mn/Ni complexes [Mn(2)Ni(3)X(2)L(4)(LH)(2)(H(2)O)(2)] (X = Cl: 1; X = Br: 2) with the new ligand 2-{3-(2-hydroxyphenyl)-1H-pyrazol-1-yl}ethanol (H(2)L) have been synthesized, and single crystals obtained from CH(2)Cl(2) solutions have been characterized crystallographically. The molecular structures feature a quasi-linear Mn(III)-Ni(II)-Ni(II)-Ni(II)-Mn(III) core with six-coordinate metal ions, where elongated axes of all the distorted octahedral coordination polyhedra are aligned parallel and are fixed with respect to each other by intramolecular hydrogen bonds. 1 and 2 exhibit quite strong ferromagnetic exchange interactions throughout (J(Mn-Ni) ≈ 40 K (1) or 42 K (2); J(Ni-Ni) ≈ 22 K (1) or 18 K (2)) that lead to an S(tot) = 7 ground state, and a sizable uniaxial magnetoanisotropy with D(mol) values -0.55 K (1) and -0.45 K (2). These values are directly derived also from frequency- and temperature-dependent high-field EPR spectra. Slow relaxation of the magnetization at low temperatures and single-molecule magnet (SMM) behavior are evident from frequency-dependent peaks in the out-of-phase ac susceptibilities and magnetization versus dc field measurements, with significant energy barriers to spin reversal U(eff) = 27 K (1) and 22 K (2). Pronounced quantum tunnelling steps are observed in the hysteresis loops of the temperature- and scan rate-dependent magnetization data, but with the first relaxation step shifted above (1) or below (2) the zero crossing of the magnetic field, despite the very similar molecular structures. The different behavior of 1 and 2 is interpreted in terms of antiferromagnetic (1) or ferromagnetic (2) intermolecular interactions, which are discussed in view of the subtle differences of intermolecular contacts within the crystal lattice.
Alonso, Victor; Garcia, Mario [G.E.T.E.F., Grupo Especializado en Termodinamica de Equilibrio entre Fases, Departamento de Fisica Aplicada, Facultad de Ciencias, Universidad de Valladolid, E-47071 Valladolid (Spain); Gonzalez, Juan Antonio, E-mail: jagl@termo.uva.es [G.E.T.E.F., Grupo Especializado en Termodinamica de Equilibrio entre Fases, Departamento de Fisica Aplicada, Facultad de Ciencias, Universidad de Valladolid, E-47071 Valladolid (Spain); Garcia De La Fuente, Isaias; Cobos, Jose Carlos [G.E.T.E.F., Grupo Especializado en Termodinamica de Equilibrio entre Fases, Departamento de Fisica Aplicada, Facultad de Ciencias, Universidad de Valladolid, E-47071 Valladolid (Spain)
2011-07-10
Highlights: {yields} LLE coexistence curves were determined for mixtures of 2PhEE with alkanes. {yields} UCST values are higher for n-alkane systems than for solutions with cyclic alkanes. {yields} For the latter mixtures, UCST increases with the size of the alkyl group attached. {yields} Alkoxyethanol-alkoxyethanol interactions are enhanced by aromatic group in cellosolve. - Abstract: The coexistence curves of the liquid-liquid equilibria (LLE) for systems of 2-phenoxyethanol (2PhEE) with heptane, octane, cyclohexane, methylcyclohexane or ethylcyclohexane have been determined by the method of the critical opalescence using a laser scattering technique. All the curves show an upper critical solution temperature (UCST), have a rather horizontal top and their symmetry depends on the relative size of the mixture compounds. UCST values are higher for systems with linear alkanes than for solutions including cyclic alkanes. For these mixtures, the UCST increases with the size of the alkyl group attached to the cyclic part of the molecule. It is shown that interactions between alkoxyethanol molecules are stronger when the hydroxyether contains an aromatic group. Data are used to determine the critical exponent for the order parameter mole fraction. Values obtained are consistent with those provided by the Ising model or by the renormalization group theory.
Alonso, Victor; Garcia, Mario; Gonzalez, Juan Antonio; Garcia De La Fuente, Isaias; Cobos, Jose Carlos
2011-01-01
Highlights: → LLE coexistence curves were determined for mixtures of 2PhEE with alkanes. → UCST values are higher for n-alkane systems than for solutions with cyclic alkanes. → For the latter mixtures, UCST increases with the size of the alkyl group attached. → Alkoxyethanol-alkoxyethanol interactions are enhanced by aromatic group in cellosolve. - Abstract: The coexistence curves of the liquid-liquid equilibria (LLE) for systems of 2-phenoxyethanol (2PhEE) with heptane, octane, cyclohexane, methylcyclohexane or ethylcyclohexane have been determined by the method of the critical opalescence using a laser scattering technique. All the curves show an upper critical solution temperature (UCST), have a rather horizontal top and their symmetry depends on the relative size of the mixture compounds. UCST values are higher for systems with linear alkanes than for solutions including cyclic alkanes. For these mixtures, the UCST increases with the size of the alkyl group attached to the cyclic part of the molecule. It is shown that interactions between alkoxyethanol molecules are stronger when the hydroxyether contains an aromatic group. Data are used to determine the critical exponent for the order parameter mole fraction. Values obtained are consistent with those provided by the Ising model or by the renormalization group theory.
Shilov, Georgi E
1977-01-01
Covers determinants, linear spaces, systems of linear equations, linear functions of a vector argument, coordinate transformations, the canonical form of the matrix of a linear operator, bilinear and quadratic forms, Euclidean spaces, unitary spaces, quadratic forms in Euclidean and unitary spaces, finite-dimensional space. Problems with hints and answers.
Phase behavior of diblock copolymer/star-shaped polymer thin film mixtures.
Zhao, Junnan; Sakellariou, Georgios; Green, Peter F
2016-05-07
We investigated the phase behavior of thin film, thickness h≈ 100 nm, mixtures of a polystyrene-b-poly(2-vinylpyridine) (PS-b-P2VP) diblock copolymer with star-shaped polystyrene (SPS) molecules of varying functionalities f, where 4 ≤f≤ 64, and molecular weights per arm Marm. The miscibility of the system and the surface composition varied appreciably with Marm and f. For large values of Marm, regardless of f, the miscibility of the system was qualitatively similar to that of linear chain PS/PS-b-P2VP mixtures - the copolymer chains aggregate to form micelles, each composed of an inner P2VP core and PS corona, which preferentially segregate to the free surface. On the other hand, for large f and small Marm, SPS molecules preferentially resided at the free surface. Moreover, blends containing SPS molecules with the highest values of f and lowest values of Marm were phase separated. These observations are rationalized in terms of competing entropic interactions and the dependence of the surface tension of the star-shaped molecules on Marm and f.
Clabo, D.A. Jr.
1987-04-01
Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.
Clabo, D.A. Jr.
1987-04-01
Inclusion of the anharmonicity normal mode vibrations [i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface] is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules
Varga, Marián; Remeš, Zdeněk; Babchenko, Oleg; Kromka, Alexander
2012-01-01
Roč. 249, č. 12 (2012), s. 2635-2639 ISSN 0370-1972 R&D Projects: GA ČR(CZ) GAP108/11/0794; GA ČR GAP205/12/0908; GA MŠk LH12236 Institutional research plan: CEZ:AV0Z10100521 Keywords : nanocrystalline diamond * optical spectroscopy * wide band gap semiconductors * pulsed linear plasma CVD Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.489, year: 2012
Characterization of Interstellar Organic Molecules
Gencaga, Deniz; Knuth, Kevin H.; Carbon, Duane F.
2008-01-01
Understanding the origins of life has been one of the greatest dreams throughout history. It is now known that star-forming regions contain complex organic molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), each of which has particular infrared spectral characteristics. By understanding which PAH species are found in specific star-forming regions, we can better understand the biochemistry that takes place in interstellar clouds. Identifying and classifying PAHs is not an easy task: we can only observe a single superposition of PAH spectra at any given astrophysical site, with the PAH species perhaps numbering in the hundreds or even thousands. This is a challenging source separation problem since we have only one observation composed of numerous mixed sources. However, it is made easier with the help of a library of hundreds of PAH spectra. In order to separate PAH molecules from their mixture, we need to identify the specific species and their unique concentrations that would provide the given mixture. We develop a Bayesian approach for this problem where sources are separated from their mixture by Metropolis Hastings algorithm. Separated PAH concentrations are provided with their error bars, illustrating the uncertainties involved in the estimation process. The approach is demonstrated on synthetic spectral mixtures using spectral resolutions from the Infrared Space Observatory (ISO). Performance of the method is tested for different noise levels.
Molecule Matters van der Waals Molecules
Home; Journals; Resonance – Journal of Science Education; Volume 14; Issue 12. Molecule Matters van der Waals Molecules - Noble Gas Clusters are London Molecules! E Arunan. Feature Article Volume 14 Issue 12 December 2009 pp 1210-1222 ...
Ultrasonic study of molecular interaction in binary liquid mixtures at ...
The variation of these parameters with composition of the mixture helps us in understanding the nature and extent of interaction between unlike molecules in the mixtures. Further, theoretical values of ultrasonic speed were evaluated using theories and empirical relations. The relative merits of these theories and relations ...
Suwono.
1978-01-01
A linear gate providing a variable gate duration from 0,40μsec to 4μsec was developed. The electronic circuity consists of a linear circuit and an enable circuit. The input signal can be either unipolar or bipolar. If the input signal is bipolar, the negative portion will be filtered. The operation of the linear gate is controlled by the application of a positive enable pulse. (author)
Vretenar, M
2014-01-01
The main features of radio-frequency linear accelerators are introduced, reviewing the different types of accelerating structures and presenting the main characteristics aspects of linac beam dynamics
Linearization Method and Linear Complexity
Tanaka, Hidema
We focus on the relationship between the linearization method and linear complexity and show that the linearization method is another effective technique for calculating linear complexity. We analyze its effectiveness by comparing with the logic circuit method. We compare the relevant conditions and necessary computational cost with those of the Berlekamp-Massey algorithm and the Games-Chan algorithm. The significant property of a linearization method is that it needs no output sequence from a pseudo-random number generator (PRNG) because it calculates linear complexity using the algebraic expression of its algorithm. When a PRNG has n [bit] stages (registers or internal states), the necessary computational cost is smaller than O(2n). On the other hand, the Berlekamp-Massey algorithm needs O(N2) where N(≅2n) denotes period. Since existing methods calculate using the output sequence, an initial value of PRNG influences a resultant value of linear complexity. Therefore, a linear complexity is generally given as an estimate value. On the other hand, a linearization method calculates from an algorithm of PRNG, it can determine the lower bound of linear complexity.
Said-Houari, Belkacem
2017-01-01
This self-contained, clearly written textbook on linear algebra is easily accessible for students. It begins with the simple linear equation and generalizes several notions from this equation for the system of linear equations and introduces the main ideas using matrices. It then offers a detailed chapter on determinants and introduces the main ideas with detailed proofs. The third chapter introduces the Euclidean spaces using very simple geometric ideas and discusses various major inequalities and identities. These ideas offer a solid basis for understanding general Hilbert spaces in functional analysis. The following two chapters address general vector spaces, including some rigorous proofs to all the main results, and linear transformation: areas that are ignored or are poorly explained in many textbooks. Chapter 6 introduces the idea of matrices using linear transformation, which is easier to understand than the usual theory of matrices approach. The final two chapters are more advanced, introducing t...
Edgar F. Vargas
2007-01-01
Full Text Available The deviations observed in the solubility of ibuprofen (IBP and naproxen (NAP in propylene glycol (PG + water (W cosolvent mixtures with respect to the logarithmic-linear model proposed by Yalkowsky have been analyzed at 25.00 ± 0.05 ºC. Negative deviations were obtained in all cosolvent compositions for both drugs; they were greater for IBP. Another treatment, based on Gibbs free energy relationships, was also employed showing an apparent hydrophobicity chameleonic effect, because at low PG proportions NAP is more hydrophobic, whereas at high PG proportions IBP is more hydrophobic. The results are discussed in terms of solute-solvent and solvent-solvent interactions.
PREBIOTIC HYDROCARBON SYNTHESIS IN IMPACTING REDUCED ASTROPHYSICAL ICY MIXTURES
Koziol, Lucas; Goldman, Nir
2015-01-01
We present results of prebiotic organic synthesis in shock-compressed reducing mixtures of simple ices from quantum molecular dynamics simulations extended to close to chemical equilibrium timescales. Given the relative abundance of carbon in reduced forms in astrophysical ices as well as the tendency of these mixtures to form complex hydrocarbons under the presence of external stimuli, it is possible that cometary impacts on a planetary surface could have yielded a larger array of prebiotic organic compounds than previously investigated. We find that the high pressures and temperatures due to shock compression yield a large assortment of carbon- and nitrogen-bonded extended structures that are highly reactive with short molecular lifetimes. Expansion and cooling causes these materials to break apart and form a wide variety of stable, potentially life-building compounds, including long-chain linear and branched hydrocarbons, large heterocyclic compounds, and a variety of different amines and exotic amino acids. Our results help provide a bottom-up understanding of hydrocarbon impact synthesis on the early Earth and its role in producing life-building molecules from simple starting materials
PREBIOTIC HYDROCARBON SYNTHESIS IN IMPACTING REDUCED ASTROPHYSICAL ICY MIXTURES
Koziol, Lucas; Goldman, Nir, E-mail: lucas.koziol@exxonmobil.com, E-mail: ngoldman@llnl.gov [Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States)
2015-04-20
We present results of prebiotic organic synthesis in shock-compressed reducing mixtures of simple ices from quantum molecular dynamics simulations extended to close to chemical equilibrium timescales. Given the relative abundance of carbon in reduced forms in astrophysical ices as well as the tendency of these mixtures to form complex hydrocarbons under the presence of external stimuli, it is possible that cometary impacts on a planetary surface could have yielded a larger array of prebiotic organic compounds than previously investigated. We find that the high pressures and temperatures due to shock compression yield a large assortment of carbon- and nitrogen-bonded extended structures that are highly reactive with short molecular lifetimes. Expansion and cooling causes these materials to break apart and form a wide variety of stable, potentially life-building compounds, including long-chain linear and branched hydrocarbons, large heterocyclic compounds, and a variety of different amines and exotic amino acids. Our results help provide a bottom-up understanding of hydrocarbon impact synthesis on the early Earth and its role in producing life-building molecules from simple starting materials.
excess molar volumes, and refractive index of binary mixtures
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because (a) water molecules have hydroxyl group which can make stronger hydrogen bonding than methanol and (b) water molecules and glycerol have suitable kinetic energy for bulk volumes at high temperature. Thus, the mixture of glycerol + water have big excess molar volume than methanol. The hydrogen bonding ...
Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.
2013-01-01
Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646
Stoll, R R
1968-01-01
Linear Algebra is intended to be used as a text for a one-semester course in linear algebra at the undergraduate level. The treatment of the subject will be both useful to students of mathematics and those interested primarily in applications of the theory. The major prerequisite for mastering the material is the readiness of the student to reason abstractly. Specifically, this calls for an understanding of the fact that axioms are assumptions and that theorems are logical consequences of one or more axioms. Familiarity with calculus and linear differential equations is required for understand
Boes, Kelsey S.; Roberts, Michael S.; Vinueza, Nelson R.
2018-03-01
Complex mixture analysis is a costly and time-consuming task facing researchers with foci as varied as food science and fuel analysis. When faced with the task of quantifying oxygen-rich bio-oil molecules in a complex diesel mixture, we asked whether complex mixtures could be qualitatively and quantitatively analyzed on a single mass spectrometer with mid-range resolving power without the use of lengthy separations. To answer this question, we developed and evaluated a quantitation method that eliminated chromatography steps and expanded the use of quadrupole-time-of-flight mass spectrometry from primarily qualitative to quantitative as well. To account for mixture complexity, the method employed an ionization dopant, targeted tandem mass spectrometry, and an internal standard. This combination of three techniques achieved reliable quantitation of oxygen-rich eugenol in diesel from 300 to 2500 ng/mL with sufficient linearity (R2 = 0.97 ± 0.01) and excellent accuracy (percent error = 0% ± 5). To understand the limitations of the method, it was compared to quantitation attained on a triple quadrupole mass spectrometer, the gold standard for quantitation. The triple quadrupole quantified eugenol from 50 to 2500 ng/mL with stronger linearity (R2 = 0.996 ± 0.003) than the quadrupole-time-of-flight and comparable accuracy (percent error = 4% ± 5). This demonstrates that a quadrupole-time-of-flight can be used for not only qualitative analysis but also targeted quantitation of oxygen-rich lignin molecules in complex mixtures without extensive sample preparation. The rapid and cost-effective method presented here offers new possibilities for bio-oil research, including: (1) allowing for bio-oil studies that demand repetitive analysis as process parameters are changed and (2) making this research accessible to more laboratories. [Figure not available: see fulltext.
Solow, Daniel
2014-01-01
This text covers the basic theory and computation for a first course in linear programming, including substantial material on mathematical proof techniques and sophisticated computation methods. Includes Appendix on using Excel. 1984 edition.
Liesen, Jörg
2015-01-01
This self-contained textbook takes a matrix-oriented approach to linear algebra and presents a complete theory, including all details and proofs, culminating in the Jordan canonical form and its proof. Throughout the development, the applicability of the results is highlighted. Additionally, the book presents special topics from applied linear algebra including matrix functions, the singular value decomposition, the Kronecker product and linear matrix equations. The matrix-oriented approach to linear algebra leads to a better intuition and a deeper understanding of the abstract concepts, and therefore simplifies their use in real world applications. Some of these applications are presented in detailed examples. In several ‘MATLAB-Minutes’ students can comprehend the concepts and results using computational experiments. Necessary basics for the use of MATLAB are presented in a short introduction. Students can also actively work with the material and practice their mathematical skills in more than 300 exerc...
Berberian, Sterling K
2014-01-01
Introductory treatment covers basic theory of vector spaces and linear maps - dimension, determinants, eigenvalues, and eigenvectors - plus more advanced topics such as the study of canonical forms for matrices. 1992 edition.
Searle, Shayle R
2012-01-01
This 1971 classic on linear models is once again available--as a Wiley Classics Library Edition. It features material that can be understood by any statistician who understands matrix algebra and basic statistical methods.
Christofilos, N.C.; Polk, I.J.
1959-02-17
Improvements in linear particle accelerators are described. A drift tube system for a linear ion accelerator reduces gap capacity between adjacent drift tube ends. This is accomplished by reducing the ratio of the diameter of the drift tube to the diameter of the resonant cavity. Concentration of magnetic field intensity at the longitudinal midpoint of the external sunface of each drift tube is reduced by increasing the external drift tube diameter at the longitudinal center region.
Flows and chemical reactions in homogeneous mixtures
Prud'homme, Roger
2013-01-01
Flows with chemical reactions can occur in various fields such as combustion, process engineering, aeronautics, the atmospheric environment and aquatics. The examples of application chosen in this book mainly concern homogeneous reactive mixtures that can occur in propellers within the fields of process engineering and combustion: - propagation of sound and monodimensional flows in nozzles, which may include disequilibria of the internal modes of the energy of molecules; - ideal chemical reactors, stabilization of their steady operation points in the homogeneous case of a perfect mixture and c
Molecule Matters van der Waals Molecules
Home; Journals; Resonance – Journal of Science Education; Volume 15; Issue 7. Molecule Matters van der Waals Molecules - Rg•••HF Complexes are Debye Molecules! E Arunan. Feature Article Volume 15 Issue 7 July 2010 pp 667-674. Fulltext. Click here to view fulltext PDF. Permanent link:
Olive, David J
2017-01-01
This text covers both multiple linear regression and some experimental design models. The text uses the response plot to visualize the model and to detect outliers, does not assume that the error distribution has a known parametric distribution, develops prediction intervals that work when the error distribution is unknown, suggests bootstrap hypothesis tests that may be useful for inference after variable selection, and develops prediction regions and large sample theory for the multivariate linear regression model that has m response variables. A relationship between multivariate prediction regions and confidence regions provides a simple way to bootstrap confidence regions. These confidence regions often provide a practical method for testing hypotheses. There is also a chapter on generalized linear models and generalized additive models. There are many R functions to produce response and residual plots, to simulate prediction intervals and hypothesis tests, to detect outliers, and to choose response trans...
Alcaraz, J.
2001-01-01
After several years of study e''+ e''- linear colliders in the TeV range have emerged as the major and optimal high-energy physics projects for the post-LHC era. These notes summarize the present status form the main accelerator and detector features to their physics potential. The LHC era. These notes summarize the present status, from the main accelerator and detector features to their physics potential. The LHC is expected to provide first discoveries in the new energy domain, whereas an e''+ e''- linear collider in the 500 GeV-1 TeV will be able to complement it to an unprecedented level of precision in any possible areas: Higgs, signals beyond the SM and electroweak measurements. It is evident that the Linear Collider program will constitute a major step in the understanding of the nature of the new physics beyond the Standard Model. (Author) 22 refs
Edwards, Harold M
1995-01-01
In his new undergraduate textbook, Harold M Edwards proposes a radically new and thoroughly algorithmic approach to linear algebra Originally inspired by the constructive philosophy of mathematics championed in the 19th century by Leopold Kronecker, the approach is well suited to students in the computer-dominated late 20th century Each proof is an algorithm described in English that can be translated into the computer language the class is using and put to work solving problems and generating new examples, making the study of linear algebra a truly interactive experience Designed for a one-semester course, this text adopts an algorithmic approach to linear algebra giving the student many examples to work through and copious exercises to test their skills and extend their knowledge of the subject Students at all levels will find much interactive instruction in this text while teachers will find stimulating examples and methods of approach to the subject
Terlain, Anne
1984-01-01
The 2D (two-dimensional) phase transitions and orientational order in N 2 O, CO 2 , C 2 N 2 and C 2 D 2 films physi-sorbed on the (0001) face of graphite or lamellar halides, were studied experimentally by adsorption isotherm measurements and neutron diffraction. The thermodynamic functions derived from sets of isotherms suggest that crystal monolayers of N 2 O, CO 2 , and C 2 N 2 adsorbed on graphite are orientationally ordered and that the quadrupolar interaction stabilizes the 2D crystal with respect to the 2D liquid. This stabilization leads to an increase in the 2D triple point temperature, T 2t as compared with the 2D critical temperature T 2c . For C 2 N 2 this stabilization is so pronounced that T 2t becomes virtually higher than T 2c , and the phase diagram qualitatively different, having no gas-liquid coexistence domain. From a neutron diffraction experiment we have determined the crystal structure of the C 2 N 2 monolayer. It supports our interpretation of the monolayer phase diagram. In N 2 O, CO 2 , C 2 N 2 films adsorbed on graphite the molecules lie flat on the surface and their orientational order hence differs from that in the bulk crystals resulting in a loss of adsorbate-adsorbate interaction energy. Beyond a given film thickness this loss will not be compensated by the adsorbate-substrate interaction and the film will stop growing. For most of the films studied a partial wetting transition is observed at which the film thickness increases discontinuously with temperature. Although C 2 N 2 and C 2 D 2 monolayers on graphite have comparable adsorption energies, only C 2 D 2 is adsorbed on lamellar halides. This adsorption is possible only because the monolayer has a large entropy due to orientational disorder. For C 2 N 2 , which has a higher moment of inertia, such an orientational disorder cannot exist. (author) [fr
Poisson Mixture Regression Models for Heart Disease Prediction.
Mufudza, Chipo; Erol, Hamza
2016-01-01
Early heart disease control can be achieved by high disease prediction and diagnosis efficiency. This paper focuses on the use of model based clustering techniques to predict and diagnose heart disease via Poisson mixture regression models. Analysis and application of Poisson mixture regression models is here addressed under two different classes: standard and concomitant variable mixture regression models. Results show that a two-component concomitant variable Poisson mixture regression model predicts heart disease better than both the standard Poisson mixture regression model and the ordinary general linear Poisson regression model due to its low Bayesian Information Criteria value. Furthermore, a Zero Inflated Poisson Mixture Regression model turned out to be the best model for heart prediction over all models as it both clusters individuals into high or low risk category and predicts rate to heart disease componentwise given clusters available. It is deduced that heart disease prediction can be effectively done by identifying the major risks componentwise using Poisson mixture regression model.
Method for separating gaseous mixtures of matter
Schuster, E.; Kersting, A.
1979-01-01
Molecules to be separated from a mixture of matter of a chemical component are excited in a manner known per se by narrow-band light sources, and a chemical reaction partner for reacting with these molecules is admixed while supplied with energy by electromagnetic radiation or heating, and as additionally required for making chemical reactions possible. A method is described for separating gaseous mixtures of matter by exciting the molecules to be separated with laser radiation and causing the excited species to react chemically with a reaction partner. It may be necessary to supply additional energy to the reaction partner to make the chemical reaction possible. The method is applicable to the separation of hydrogen isotopes by the bromination of normal methanol in a mixture normal methanol and deuterated methanol; of uranium isotope by the reactions of UF 6 with SF 4 , SiCl 4 , HCl, or SO 2 ; and of boron isotopes by the reaction of BH 3 with NH 3
Supersonic molecular beam electric resonance spectroscopy and van der Waals molecules
Luftman, H.S.
1982-09-01
A supersonic molecular beam electric resonance (MBER) spectrometer was built to study the radiofrequency spectra of weakly bound gas phase van der Waals molecules. The instrument and its operating characteristics are described in detail. Sample mass spectra of Ar-ClF gas mixtures are also presented as an illustration of the synthesis of van der Waals molecules. The Stark focusing process for linear polar molecules is discussed and computer-simulated using both second order perturbation and variational methods. Experimental refocusing spectra of OCS and ClF are studied and compared with these trajectory calculations. Though quantitative fitting is poor, there are strong qualitative indicators that the central part of a supersonic beam consists of molecules with a significantly greater population in the lowest energy rotational states than generally assumed. Flop in as opposed to flop out resonance signals for OCS are also numerically predicted and observed. The theoretical properties of the MBER spectrum for linear molecules are elaborated upon with special emphasis on line shape considerations. MBER spectra of OCS and ClF under a variety of conditions are presented and discussed in context to these predictions. There is some uncertainty expressed both in our own modeling and in the manner complex MBER spectra have been analyzed in the past. Finally, an electrostatic potential model is used to quantitatively describe the class of van der Waals molecules Ar-MX, where MX is an alkali halide. Energetics and equilibrium geometries are calculated. The validity of using an electrostatic model to predict van der Waals bond properties is critically discussed
Scaglia, Barbara, E-mail: barbara.scaglia@unimi.it [Gruppo Ricicla Labs – DiSAA, Università degli Studi di Milano, Via Celoria 2 (Italy); Nunes, Ramom Rachide; Rezende, Maria Olímpia Oliveira [Laboratório de Química Ambiental, Universidade de São Paulo, Instituto de Química de São Carlos, Avenida Trabalhador São Carlense, 400, São Carlos (Brazil); Tambone, Fulvia [Gruppo Ricicla Labs – DiSAA, Università degli Studi di Milano, Via Celoria 2 (Italy); Adani, Fabrizio, E-mail: fabrizio.adani@unimi.it [Gruppo Ricicla Labs – DiSAA, Università degli Studi di Milano, Via Celoria 2 (Italy)
2016-08-15
This work studied the auxin-like activity of humic acids (HA) obtained from vermicomposts produced using leather wastes plus cattle dung at different maturation stages (fresh, stable and mature). Bioassays were performed by testing HA concentrations in the range of 100–6000 mg carbon L{sup −1}. {sup 13}C CPMAS-NMR and GC–MS instrumental methods were used to assess the effect of biological processes and starting organic mixtures on HA composition. Not all HAs showed IAA-like activity and in general, IAA-like activity increased with the length of the vermicomposting process. The presence of leather wastes was not necessary to produce the auxin-like activity of HA, since HA extracted from a mix of cattle manure and sawdust, where no leather waste was added, showed IAA-like activity as well. CPMAS {sup 13}CNMR revealed that HAs were similar independently of the mix used and that the humification process involved the increasing concentration of pre-existing alkali soluble fractions in the biomass. GC/MS allowed the identification of the molecules involved in IAA-like effects: carboxylic acids and amino acids. The concentration of active molecules, rather than their simple presence in HA, determined the bio-stimulating effect, and a good linear regression between auxin-like activity and active stimulating molecules concentration was found (R{sup 2} = − 0.85; p < 0.01, n = 6). - Highlights: • Vermicomposting converts waste into organic fertilizer. • Vermicomposts can have biostimulating effect for the presence of hormone-like molecules. • Auxine-like activity was associated to the vermicompost humic acid fraction (HA). • HA carboxylic acids and amino acids, were reported to act as auxin-like molecules. • A linear regression was found between molecules and auxin-like activity.
Perception of trigeminal mixtures.
Filiou, Renée-Pier; Lepore, Franco; Bryant, Bruce; Lundström, Johan N; Frasnelli, Johannes
2015-01-01
The trigeminal system is a chemical sense allowing for the perception of chemosensory information in our environment. However, contrary to smell and taste, we lack a thorough understanding of the trigeminal processing of mixtures. We, therefore, investigated trigeminal perception using mixtures of 3 relatively receptor-specific agonists together with one control odor in different proportions to determine basic perceptual dimensions of trigeminal perception. We found that 4 main dimensions were linked to trigeminal perception: sensations of intensity, warmth, coldness, and pain. We subsequently investigated perception of binary mixtures of trigeminal stimuli by means of these 4 perceptual dimensions using different concentrations of a cooling stimulus (eucalyptol) mixed with a stimulus that evokes warmth perception (cinnamaldehyde). To determine if sensory interactions are mainly of central or peripheral origin, we presented stimuli in a physical "mixture" or as a "combination" presented separately to individual nostrils. Results showed that mixtures generally yielded higher ratings than combinations on the trigeminal dimensions "intensity," "warm," and "painful," whereas combinations yielded higher ratings than mixtures on the trigeminal dimension "cold." These results suggest dimension-specific interactions in the perception of trigeminal mixtures, which may be explained by particular interactions that may take place on peripheral or central levels. © The Author 2014. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.
Iterative Mixture Component Pruning Algorithm for Gaussian Mixture PHD Filter
Xiaoxi Yan
2014-01-01
Full Text Available As far as the increasing number of mixture components in the Gaussian mixture PHD filter is concerned, an iterative mixture component pruning algorithm is proposed. The pruning algorithm is based on maximizing the posterior probability density of the mixture weights. The entropy distribution of the mixture weights is adopted as the prior distribution of mixture component parameters. The iterative update formulations of the mixture weights are derived by Lagrange multiplier and Lambert W function. Mixture components, whose weights become negative during iterative procedure, are pruned by setting corresponding mixture weights to zeros. In addition, multiple mixture components with similar parameters describing the same PHD peak can be merged into one mixture component in the algorithm. Simulation results show that the proposed iterative mixture component pruning algorithm is superior to the typical pruning algorithm based on thresholds.
Karloff, Howard
1991-01-01
To this reviewer’s knowledge, this is the first book accessible to the upper division undergraduate or beginning graduate student that surveys linear programming from the Simplex Method…via the Ellipsoid algorithm to Karmarkar’s algorithm. Moreover, its point of view is algorithmic and thus it provides both a history and a case history of work in complexity theory. The presentation is admirable; Karloff's style is informal (even humorous at times) without sacrificing anything necessary for understanding. Diagrams (including horizontal brackets that group terms) aid in providing clarity. The end-of-chapter notes are helpful...Recommended highly for acquisition, since it is not only a textbook, but can also be used for independent reading and study. —Choice Reviews The reader will be well served by reading the monograph from cover to cover. The author succeeds in providing a concise, readable, understandable introduction to modern linear programming. —Mathematics of Computing This is a textbook intend...
Stochastic radiative transfer model for mixture of discontinuous vegetation canopies
Shabanov, Nikolay V.; Huang, D.; Knjazikhin, Y.; Dickinson, R.E.; Myneni, Ranga B.
2007-01-01
Modeling of the radiation regime of a mixture of vegetation species is a fundamental problem of the Earth's land remote sensing and climate applications. The major existing approaches, including the linear mixture model and the turbid medium (TM) mixture radiative transfer model, provide only an approximate solution to this problem. In this study, we developed the stochastic mixture radiative transfer (SMRT) model, a mathematically exact tool to evaluate radiation regime in a natural canopy with spatially varying optical properties, that is, canopy, which exhibits a structured mixture of vegetation species and gaps. The model solves for the radiation quantities, direct input to the remote sensing/climate applications: mean radiation fluxes over whole mixture and over individual species. The canopy structure is parameterized in the SMRT model in terms of two stochastic moments: the probability of finding species and the conditional pair-correlation of species. The second moment is responsible for the 3D radiation effects, namely, radiation streaming through gaps without interaction with vegetation and variation of the radiation fluxes between different species. We performed analytical and numerical analysis of the radiation effects, simulated with the SMRT model for the three cases of canopy structure: (a) non-ordered mixture of species and gaps (TM); (b) ordered mixture of species without gaps; and (c) ordered mixture of species with gaps. The analysis indicates that the variation of radiation fluxes between different species is proportional to the variation of species optical properties (leaf albedo, density of foliage, etc.) Gaps introduce significant disturbance to the radiation regime in the canopy as their optical properties constitute major contrast to those of any vegetation species. The SMRT model resolves deficiencies of the major existing mixture models: ignorance of species radiation coupling via multiple scattering of photons (the linear mixture model
Acoustic properties of organic acid mixtures in water
Macavei, I.; Petrisor, V.; Auslaender, D.
1974-01-01
The variation of the rate of propagation of ultrasounds in organic acid mixtures in water points to structural changes caused by interactions that take place under conditions of thermal agitation, at different acid concentrations. At the same time, a difference is found in the changes in velocity as a function of the length of the carbon chain of the acids in the mixture as a result of their effect on the groups of water molecules associated by hydrogen bonds.
Reduction of Linear Programming to Linear Approximation
Vaserstein, Leonid N.
2006-01-01
It is well known that every Chebyshev linear approximation problem can be reduced to a linear program. In this paper we show that conversely every linear program can be reduced to a Chebyshev linear approximation problem.
The largest molecules in space
Greenberg, J.M.
1983-01-01
The bulk of complex molecules in the space between the stars is shown to be in the small frozen particles of interstellar dust. Each dust grain typically contains some 10 9 atoms of oxygen, carbon and nitrogen in an amorphous molecular mixture. As a result of chemical processing of the particles by ultraviolet photons over times spanning proportional10 8 -10 9 years a substantial portion of each dust grain is converted into complex organic molecules whose maximum molecular weight is limited only by the size of the grain. Laboratory studies of evolution of analog grain materials shows that molecular weights of the order of 500 are readily created and that there is an excellent probability of much more complex molecules being produced. The organic dust component constitutes about one tenth of a percent of the total mass of the Milky Way and far outweighs any estimates of the total mass of all the planets. A planet like the earth is continually accreting matter from space and there was a high probability that in the first five hundred million years after its crust formed it passed through several dark clouds and accreted from a hundred million to ten thousand million tonnes of the organic material of the interstellar dust during each passage. It is suggested that this rain of material could have provided the molecular templates for the origin of life. (orig.)
Optical characteristics of a RF DBD plasma jet in various {Ar}/ {O}_{2}Ar/O2 mixtures
Falahat, A.; Ganjovi, A.; Taraz, M.; Ravari, M. N. Rostami; Shahedi, A.
2018-02-01
In this paper, using the optical emission spectroscopy (OES) technique, the optical characteristics of a radiofrequency (RF) plasma jet are examined. The Ar/O2 mixture is taken as the operational gas and, the Ar percentage in the Ar/O2 mixture is varied from 70% to 95%. Using the optical emission spectrum analysis of the RF plasma jet, the excitation temperature is determined based on the Boltzmann plot method. The electron density in the plasma medium of the RF plasma jet is obtained by the Stark broadening of the hydrogen Balmer H_{β }. It is mostly seen that, the radiation intensity of Ar 4p→ 4s transitions at higher argon contributions in Ar/O2 mixture is higher. It is found that, at higher Ar percentages, the emission intensities from atomic oxygen (O) are higher and, the line intensities from the argon atoms and ions including O atoms linearly increase. It is observed that the quenching of Ar^{*} with O2 results in higher O species with respect to O2 molecules. In addition, at higher percentages of Ar in the Ar/O2 mixture, while the excitation temperature is decreased, the electron density is increased.
Mixtures Estimation and Applications
Mengersen, Kerrie; Titterington, Mike
2011-01-01
This book uses the EM (expectation maximization) algorithm to simultaneously estimate the missing data and unknown parameter(s) associated with a data set. The parameters describe the component distributions of the mixture; the distributions may be continuous or discrete. The editors provide a complete account of the applications, mathematical structure and statistical analysis of finite mixture distributions along with MCMC computational methods, together with a range of detailed discussions covering the applications of the methods and features chapters from the leading experts on the subject
GOOS, Peter; JONES, Bradley; SYAFITRI, Utami
2013-01-01
In mixture experiments, the factors under study are proportions of the ingredients of a mixture. The special nature of the factors in a mixture experiment necessitates specific types of regression models, and specific types of experimental designs. Although mixture experiments usually are intended to predict the response(s) for all possible formulations of the mixture and to identify optimal proportions for each of the ingredients, little research has been done concerning their I-optimal desi...
Tanwiwat Jaikuna
2017-02-01
Full Text Available Purpose: To develop an in-house software program that is able to calculate and generate the biological dose distribution and biological dose volume histogram by physical dose conversion using the linear-quadratic-linear (LQL model. Material and methods : The Isobio software was developed using MATLAB version 2014b to calculate and generate the biological dose distribution and biological dose volume histograms. The physical dose from each voxel in treatment planning was extracted through Computational Environment for Radiotherapy Research (CERR, and the accuracy was verified by the differentiation between the dose volume histogram from CERR and the treatment planning system. An equivalent dose in 2 Gy fraction (EQD2 was calculated using biological effective dose (BED based on the LQL model. The software calculation and the manual calculation were compared for EQD2 verification with pair t-test statistical analysis using IBM SPSS Statistics version 22 (64-bit. Results: Two and three-dimensional biological dose distribution and biological dose volume histogram were displayed correctly by the Isobio software. Different physical doses were found between CERR and treatment planning system (TPS in Oncentra, with 3.33% in high-risk clinical target volume (HR-CTV determined by D90%, 0.56% in the bladder, 1.74% in the rectum when determined by D2cc, and less than 1% in Pinnacle. The difference in the EQD2 between the software calculation and the manual calculation was not significantly different with 0.00% at p-values 0.820, 0.095, and 0.593 for external beam radiation therapy (EBRT and 0.240, 0.320, and 0.849 for brachytherapy (BT in HR-CTV, bladder, and rectum, respectively. Conclusions : The Isobio software is a feasible tool to generate the biological dose distribution and biological dose volume histogram for treatment plan evaluation in both EBRT and BT.
Aligning molecules with intense nonresonant laser fields
Larsen, J.J.; Safvan, C.P.; Sakai, H.
1999-01-01
Molecules in a seeded supersonic beam are aligned by the interaction between an intense nonresonant linearly polarized laser field and the molecular polarizability. We demonstrate the general applicability of the scheme by aligning I2, ICl, CS2, CH3I, and C6H5I molecules. The alignment is probed...... by mass selective two dimensional imaging of the photofragment ions produced by femtosecond laser pulses. Calculations on the degree of alignment of I2 are in good agreement with the experiments. We discuss some future applications of laser aligned molecules....
Groten, J.P.
2000-01-01
Drinking water can be considered as a complex mixture that consists of tens, hundreds or thousands of chemicals of which the composition is qualitatively and quantitatively not fully known. From a public health point of view it is most relevant to answer the question of whether chemicals in drinking
Do Identical Polar Diatomic Molecules Form Stacked or Linear ...
ias
tractive and repulsive Coulomb interactions balance and cancel. Of course ... life, carbon (group 14), i.e., carbon bonding, has been proposed based ... Medical Institute EXROP program. ..... Hughes Medical Institute for support of this work. CW.
Diamond, Jared M.
1966-01-01
1. The relation between osmotic gradient and rate of osmotic water flow has been measured in rabbit gall-bladder by a gravimetric procedure and by a rapid method based on streaming potentials. Streaming potentials were directly proportional to gravimetrically measured water fluxes. 2. As in many other tissues, water flow was found to vary with gradient in a markedly non-linear fashion. There was no consistent relation between the water permeability and either the direction or the rate of water flow. 3. Water flow in response to a given gradient decreased at higher osmolarities. The resistance to water flow increased linearly with osmolarity over the range 186-825 m-osM. 4. The resistance to water flow was the same when the gall-bladder separated any two bathing solutions with the same average osmolarity, regardless of the magnitude of the gradient. In other words, the rate of water flow is given by the expression (Om — Os)/[Ro′ + ½k′ (Om + Os)], where Ro′ and k′ are constants and Om and Os are the bathing solution osmolarities. 5. Of the theories advanced to explain non-linear osmosis in other tissues, flow-induced membrane deformations, unstirred layers, asymmetrical series-membrane effects, and non-osmotic effects of solutes could not explain the results. However, experimental measurements of water permeability as a function of osmolarity permitted quantitative reconstruction of the observed water flow—osmotic gradient curves. Hence non-linear osmosis in rabbit gall-bladder is due to a decrease in water permeability with increasing osmolarity. 6. The results suggest that aqueous channels in the cell membrane behave as osmometers, shrinking in concentrated solutions of impermeant molecules and thereby increasing membrane resistance to water flow. A mathematical formulation of such a membrane structure is offered. PMID:5945254
Electron thermalization in rare gases and their mixtures
Bronic, I.K.; Kimura, M.
1996-01-01
The time evolution and temperature dependence of electron energy distribution functions (EDFs) are studied in pure rare gases (He, Ne, Ar, Kr, Xe) as well as in their mixtures by using solutions of the Boltzmann equation. A clear difference between the gases having the Ramsauer endash Townsend (RT) minimum in the momentum-transfer cross section, (RT gases: Ar, Kr, and Xe), and those without the RT minimum (non-RT gases: He and Ne) is pointed out. The influence of the position and the depth of the RT minimum on the EDF and time evolution is studied for three different initial electron energies. A formula proposed for describing thermalization time in a mixture is tested on (i) a non-RT endash non-RT gas mixture, (ii) a RT endash non-RT mixture and (iii) a RT endash RT gas mixture. The linear combination of the reciprocal thermalization times in gas mixture with the component concentrations as weighting factors is found to be valid for gases with a similar energy dependence of the momentum-transfer cross section, σ m , and also for all rare-gas binary mixtures if the initial electron energy is sufficiently below the RT minimum. Conspicuous deviations from the linear relationship are observed in mixtures of gases whose energy dependence of σ m (or the stopping cross section) are different, and theoretical rationales for these findings are provided. copyright 1996 American Institute of Physics
Formation of ultracold NaRb Feshbach molecules
Wang, Fudong; He, Xiaodong; Li, Xiaoke; Zhu, Bing; Chen, Jun; Wang, Dajun
2015-01-01
We report the creation of ultracold bosonic 23 Na 87 Rb Feshbach molecules via magneto-association. By ramping the magnetic field across an interspecies Feshbach resonance (FR), at least 4000 molecules can be produced out of the near degenerate ultracold mixture. Fast loss due to inelastic atom–molecule collisions is observed, which limits the pure molecule number, after residual atoms removal, to 1700. The pure molecule sample can live for 21.8(8) ms in the optical trap, long enough for future molecular spectroscopy studies toward coherently transferring to the singlet ro-vibrational ground state, where these molecules are stable against chemical reaction and have a permanent electric dipole moment of 3.3 Debye. We have also measured the Feshbach molecule’s binding energy near the FR by the oscillating magnetic field method and found these molecules have a large closed-channel fraction. (paper)
Studies on Molecular Interaction in Ternary Liquid Mixtures
R. Uvarani
2010-01-01
Full Text Available Ultrasonic velocity, density and viscosity for the ternary liquid mixtures of cyclohexanone with 1-propanol and 1-butanol in carbon tetrachloride were measured at 303 K. The acoustical parameters and their excess values were calculated. The trends in the variation of these excess parameters were used to discuss the nature and strength of the interactions present between the component molecules.
A Simple Refraction Experiment for Probing Diffusion in Ternary Mixtures
Coutinho, Cecil A.; Mankidy, Bijith D.; Gupta, Vinay K.
2010-01-01
Diffusion is a fundamental phenomenon that is vital in many chemical processes such as mass transport in living cells, corrosion, and separations. We describe a simple undergraduate-level experiment based on Weiner's Method to probe diffusion in a ternary aqueous mixture of small molecular-weight molecules. As an illustration, the experiment…
Cosolvent effect on the dynamics of water in aqueous binary mixtures
Zhang, Xia; Zhang, Lu; Jin, Tan; Zhang, Qiang; Zhuang, Wei
2018-04-01
Water rotational dynamics in the mixtures of water and amphiphilic molecules, such as acetone and dimethyl sulfoxide (DMSO), measured by femtosecond infrared, often vary non-monotonically as the amphiphilic molecule's molar fraction changes from 0 to 1. Recent study has attributed the non-ideal water rotation with concentration in DMSO-water mixtures to different microscopic hydrophilic-hydrophobic segregation structure in water-rich and water-poor mixtures. Interestingly, the acetone molecule has very similar molecular structure to DMSO, but the extremum of the water rotational time in the DMSO-water mixtures significantly shifts to lower concentration and the rotation of water is much faster than those in acetone-water mixtures. The simulation results here shows that the non-ideal rotational dynamics of water in both mixtures are due to the frame rotation during the interval of hydrogen bond (HB) switchings. A turnover of the frame rotation with concentration takes place as the structure transition of mixture from the hydrogen bond percolation structure to the hydrophobic percolation structure. The weak acetone-water hydrogen bond strengthens the hydrophobic aggregation and accelerates the relaxation of the hydrogen bond, so that the structure transition takes places at lower concentration and the rotation of water is faster in acetone-water mixture than in DMSO-water mixture. A generally microscopic picture on the mixing effect on the water dynamics in binary aqueous mixtures is presented here.
Mixture based outlier filtration
Pecherková, Pavla; Nagy, Ivan
2006-01-01
Roč. 46, č. 2 (2006), s. 30-35 ISSN 1210-2709 R&D Projects: GA MŠk 1M0572; GA MDS 1F43A/003/120 Institutional research plan: CEZ:AV0Z10750506 Keywords : data filtration * system modelling * mixture models Subject RIV: BD - Theory of Information http://library.utia.cas.cz/prace/20060165.pdf
Formation of Ultracold Molecules
Cote, Robin [Univ. of Connecticut, Storrs, CT (United States)
2016-01-28
Advances in our ability to slow down and cool atoms and molecules to ultracold temperatures have paved the way to a revolution in basic research on molecules. Ultracold molecules are sensitive of very weak interactions, even when separated by large distances, which allow studies of the effect of those interactions on the behavior of molecules. In this program, we have explored ways to form ultracold molecules starting from pairs of atoms that have already reached the ultracold regime. We devised methods that enhance the efficiency of ultracold molecule production, for example by tuning external magnetic fields and using appropriate laser excitations. We also investigates the properties of those ultracold molecules, especially their de-excitation into stable molecules. We studied the possibility of creating new classes of ultra-long range molecules, named macrodimers, thousand times more extended than regular molecules. Again, such objects are possible because ultra low temperatures prevent their breakup by collision. Finally, we carried out calculations on how chemical reactions are affected and modified at ultracold temperatures. Normally, reactions become less effective as the temperature decreases, but at ultracold temperatures, they can become very effective. We studied this counter-intuitive behavior for benchmark chemical reactions involving molecular hydrogen.
Equivalence of truncated count mixture distributions and mixtures of truncated count distributions.
Böhning, Dankmar; Kuhnert, Ronny
2006-12-01
This article is about modeling count data with zero truncation. A parametric count density family is considered. The truncated mixture of densities from this family is different from the mixture of truncated densities from the same family. Whereas the former model is more natural to formulate and to interpret, the latter model is theoretically easier to treat. It is shown that for any mixing distribution leading to a truncated mixture, a (usually different) mixing distribution can be found so that the associated mixture of truncated densities equals the truncated mixture, and vice versa. This implies that the likelihood surfaces for both situations agree, and in this sense both models are equivalent. Zero-truncated count data models are used frequently in the capture-recapture setting to estimate population size, and it can be shown that the two Horvitz-Thompson estimators, associated with the two models, agree. In particular, it is possible to achieve strong results for mixtures of truncated Poisson densities, including reliable, global construction of the unique NPMLE (nonparametric maximum likelihood estimator) of the mixing distribution, implying a unique estimator for the population size. The benefit of these results lies in the fact that it is valid to work with the mixture of truncated count densities, which is less appealing for the practitioner but theoretically easier. Mixtures of truncated count densities form a convex linear model, for which a developed theory exists, including global maximum likelihood theory as well as algorithmic approaches. Once the problem has been solved in this class, it might readily be transformed back to the original problem by means of an explicitly given mapping. Applications of these ideas are given, particularly in the case of the truncated Poisson family.
Spectroscopic Diagnostics of Barrier Discharge Plasmas in Mixtures of Zinc Diiodide with Inert Gases
Guivan, N.N.; Malinin, A.N.
2005-01-01
The spectral characteristics of the emission of gas discharge atmospheric pressure plasmas in mixtures of zinc diiodide vapor with inert gases (He, Ne, Ar, Kr, and Xe) are investigated. The formation of a gas discharge plasma and the excitation of the components of a working mixture were performed in a high-frequency (with a repetition frequency of sinusoidal voltage pulses of 100 kHz) barrier discharge. The gas discharge emission was analyzed in the spectral range 200-900 nm with a resolution of 0.05 nm. Emission bands of ZnI(B-X) exciplex molecules and I* 2 excimer molecules, lines of inert gases, and emission bands of XeI* exciplex molecules (in Xe-containing mixtures) were revealed. It is ascertained that the strongest emission of ZnI* molecules is observed in ZnI 2 /He(Ne) mixtures. The regularities in the spectral characteristics of the gas discharge plasma emission are considered
Sol-gel method for encapsulating molecules
Brinker, C. Jeffrey; Ashley, Carol S.; Bhatia, Rimple; Singh, Anup K.
2002-01-01
A method for encapsulating organic molecules, and in particular, biomolecules using sol-gel chemistry. A silica sol is prepared from an aqueous alkali metal silicate solution, such as a mixture of silicon dioxide and sodium or potassium oxide in water. The pH is adjusted to a suitably low value to stabilize the sol by minimizing the rate of siloxane condensation, thereby allowing storage stability of the sol prior to gelation. The organic molecules, generally in solution, is then added with the organic molecules being encapsulated in the sol matrix. After aging, either a thin film can be prepared or a gel can be formed with the encapsulated molecules. Depending upon the acid used, pH, and other processing conditions, the gelation time can be from one minute up to several days. In the method of the present invention, no alcohols are generated as by-products during the sol-gel and encapsulation steps. The organic molecules can be added at any desired pH value, where the pH value is generally chosen to achieve the desired reactivity of the organic molecules. The method of the present invention thereby presents a sufficiently mild encapsulation method to retain a significant portion of the activity of the biomolecules, compared with the activity of the biomolecules in free solution.
Equation of state of strongly coupled plasma mixtures
DeWitt, H.E.
1984-01-01
Thermodynamic properties of strongly coupled (high density) plasmas of mixtures of light elements have been obtained by Monte Carlo simulations. For an assumed uniform charge background the equation of state of ionic mixtures is a simple extension of the one-component plasma EOS. More realistic electron screening effects are treated in linear response theory and with an appropriate electron dielectric function. Results have been obtained for the ionic pair distribution functions, and for the electric microfield distribution
Linear electric field time-of-flight ion mass spectrometer
Funsten, Herbert O [Los Alamos, NM; Feldman, William C [Los Alamos, NM
2008-06-10
A linear electric field ion mass spectrometer having an evacuated enclosure with means for generating a linear electric field located in the evacuated enclosure and means for injecting a sample material into the linear electric field. A source of pulsed ionizing radiation injects ionizing radiation into the linear electric field to ionize atoms or molecules of the sample material, and timing means determine the time elapsed between ionization of atoms or molecules and arrival of an ion out of the ionized atoms or molecules at a predetermined position.
Barnes, T.; Oak Ridge National Lab., TN; Tennessee Univ., Knoxville, TN
1994-06-01
This report summarizes the experimental and theoretical status of hadronic molecules, which are weakly-bound states of two or more hadrons. We begin with a brief history of the subject and discuss a few good candidates, and then abstract some signatures for molecules which may be of interest in the classification of possible molecule states. Next we argue that a more general understanding of 2 → 2 hadron-hadron scattering amplitudes will be crucial for molecule searches, and discuss some of our recent work in this area. We conclude with a discussion of a few more recent molecule candidates (notably the f o (1710)) which are not well established as molecules but satisfy some of the expected signatures. (Author)
Mixture for plugging absorption zones
Sitinkov, G V; Kovalenko, N G; Makarov, L V; Zinnatulchin, Ts Kh
1981-01-17
A mixture is proposed for plugging absorption zones. The mixture contains synthetic polymer and a solvent. So as to increase the penetrability of the mixture through a reduction in its viscosity and an increase in insulation properties, the compound contains either Capron or Neilon as the synthetic polyamide resin polmyer, and concentrated chloride as the solvent. The mixture is prepared in a special AzINMASh-30 unit (acid cart). After the mixture has been produced, it is injected into the borehole by means of an acid cart pump. So as to prevent coaggulation at the point when the mixture in injected into the stratum through tubes, the mixture is placed betwen chemically inert fluids, for example, a clay mortar. The inert and compressed fluids are injected by means of a cementing unit. The entire process of production and application of the mixture is simple and fully automated through the use of well-known equipment.
Raithel, Georg; Zhao, Jianming
2017-04-01
Cold atomic systems have opened new frontiers at the interface of atomic and molecular physics. These include research on novel types of Rydberg molecules. Three types of molecules will be reviewed. Long-range, homonuclear Rydberg molecules, first predicted in [1] and observed in [2], are formed via low-energy electron scattering of the Rydberg electron from a ground-state atom within the Rydberg atom's volume. The binding mostly arises from S- and P-wave triplet scattering. We use a Fermi model that includes S-wave and P-wave singlet and triplet scattering, the fine structure coupling of the Rydberg atom and the hyperfine structure coupling of the 5S1/2 atom (in rubidium [3]). The hyperfine structure gives rise to mixed singlet-triplet potentials for both low-L and high-L Rydberg molecules [3]. A classification into Hund's cases [3, 4, 5] will be discussed. The talk further includes results on adiabatic potentials and adiabatic states of Rydberg-Rydberg molecules in Rb and Cs. These molecules, which have even larger bonding length than Rydberg-ground molecules, are formed via electrostatic multipole interactions. The leading interaction term of neutral Rydberg-Rydberg molecules is between two dipoles, while for ionic Rydberg molecules it is between a dipole and a monopole. NSF (PHY-1506093), NNSF of China (61475123).
Collective dynamics in dense fluid mixtures
Sinha, S.
1992-01-01
This thesis deals with the short wavelength collective dynamics of dense binary fluid mixtures. The analysis shows that at the level of linearized generalized hydrodynamics, the longitudinal modes of the system separates essentially into two parts - one involves the coupling of partial density fluctuations of the two species and the other involves coupling of longitudinal momentum and temperature fluctuations. The authors have shown that the coupling of longitudinal momentum and temperature fluctuations leads to an adequate description of sound propagation in such systems. In particular, they show that structural disorder controls the trapping of sound waves in dense mixtures. The coupling of the partial density fluctuations of the two species leads to a simple description of the partial dynamic structure factors. The results are in agreement with the molecular dynamics simulations of soft sphere mixtures. The partial density fluctuations are the slowest decaying fluctuations on molecular length scales and it turns out that nonlinear coupling of these slow modes leads to important corrections to the long time behavior of the time correlation functions determining the shear viscosity in dense mixtures
Separating Underdetermined Convolutive Speech Mixtures
Pedersen, Michael Syskind; Wang, DeLiang; Larsen, Jan
2006-01-01
a method for underdetermined blind source separation of convolutive mixtures. The proposed framework is applicable for separation of instantaneous as well as convolutive speech mixtures. It is possible to iteratively extract each speech signal from the mixture by combining blind source separation...
Mixtures of truncated basis functions
Langseth, Helge; Nielsen, Thomas Dyhre; Rumí, Rafael
2012-01-01
In this paper we propose a framework, called mixtures of truncated basis functions (MoTBFs), for representing general hybrid Bayesian networks. The proposed framework generalizes both the mixture of truncated exponentials (MTEs) framework and the mixture of polynomials (MoPs) framework. Similar t...
Linear Algebra and Smarandache Linear Algebra
Vasantha, Kandasamy
2003-01-01
The present book, on Smarandache linear algebra, not only studies the Smarandache analogues of linear algebra and its applications, it also aims to bridge the need for new research topics pertaining to linear algebra, purely in the algebraic sense. We have introduced Smarandache semilinear algebra, Smarandache bilinear algebra and Smarandache anti-linear algebra and their fuzzy equivalents. Moreover, in this book, we have brought out the study of linear algebra and vector spaces over finite p...
Responsive gelation of hydrophobized linear polymer
Madsen, Claus Greve; Toeth, Joachim; Jørgensen, Lene
In this study we present the rheological properties of a physically linked polymer network, composed of linear hydrophilic chains, modified with hydrophobic moieties in each end. Solutions of the polymer in ethanol-water mixtures showed Newtonian behaviour up to about 99 % ethanol, with the highest...
Monaural ICA of white noise mixtures is hard
Hansen, Lars Kai; Petersen, Kaare Brandt
2003-01-01
Separation of monaural linear mixtures of `white' source signals is fundamentally ill-posed. In some situations it is not possible to find the mixing coefficients for the full `blind' problem. If the mixing coefficients are known, the structure of the source prior distribution determines the sour...... of white noise signals and give a set of `no go' cases.......Separation of monaural linear mixtures of `white' source signals is fundamentally ill-posed. In some situations it is not possible to find the mixing coefficients for the full `blind' problem. If the mixing coefficients are known, the structure of the source prior distribution determines the source...
Prevalence Incidence Mixture Models
The R package and webtool fits Prevalence Incidence Mixture models to left-censored and irregularly interval-censored time to event data that is commonly found in screening cohorts assembled from electronic health records. Absolute and relative risk can be estimated for simple random sampling, and stratified sampling (the two approaches of superpopulation and a finite population are supported for target populations). Non-parametric (absolute risks only), semi-parametric, weakly-parametric (using B-splines), and some fully parametric (such as the logistic-Weibull) models are supported.
Direct Importance Estimation with Gaussian Mixture Models
Yamada, Makoto; Sugiyama, Masashi
The ratio of two probability densities is called the importance and its estimation has gathered a great deal of attention these days since the importance can be used for various data processing purposes. In this paper, we propose a new importance estimation method using Gaussian mixture models (GMMs). Our method is an extention of the Kullback-Leibler importance estimation procedure (KLIEP), an importance estimation method using linear or kernel models. An advantage of GMMs is that covariance matrices can also be learned through an expectation-maximization procedure, so the proposed method — which we call the Gaussian mixture KLIEP (GM-KLIEP) — is expected to work well when the true importance function has high correlation. Through experiments, we show the validity of the proposed approach.
Solvatochromism of naringenin in aqueous alcoholic mixtures
Faraji Mohammad
2016-01-01
Full Text Available The spectral change of naringenin was studied by Uv-vis spectrophotometric method in binary mixtures of water with methanol, ethanol and 1-propanol at 25°C. The effect of solvent was investigated by analysis of electron transition energy at the maximum absorption wavelength as a function of Kamlet and Taft parameters of mixtures by means of linear solvation energy relationships. The nonlinear response of solvatochromism was explained based on solute-solvent and solvent-solvent interactions. The possible preferential solvation of naringenin by each of solvents was studied through a modified preferential solvation model which considers the hydrogen bonding interactions between the prior solvents due to solvent-solvent interactions. The preferential solvation parameters and local mole fraction distribution around the solute were calculated. Results indicate that naringenin prefers to be more solvated by the complex solvating species and organic solvents than water.
Catanionic mixtures forming gemini-like amphiphiles.
Sakai, Hideki; Okabe, Yuji; Tsuchiya, Koji; Sakai, Kenichi; Abe, Masahiko
2011-01-01
The properties of aqueous mixtures of cationic species with alkyl dicarboxylic acid compounds have been studied. The cationic compounds used in this study were tertiary amine-type N-methyl-N-(2,3-dioxypropyl)hexadecylamine (C16amine) and quaternary ammonium-type N,N-dimethyl-N-(2,3-dioxypropyl)hexadecylammonium chloride (C16Q). The alkyl dicarboxylic acid compounds used were HOOC(CH(2))(10)COOH (C12H) and its sodium salt (C12Na). Three aqueous mixtures were examined in this study: (System I) C16amine + C12H, (System II) C16Q + C12Na, and (System III) C16Q + C12H. The solution pH was set at 12 for System III. The combination of (1)H-NMR and mass spectroscopy data has suggested that a stoichiometric complex is formed in the aqueous solutions at a mole fraction of C12H (or C12Na) = 0.33. Here, the C12H (or C12Na) molecule added to the system bridges two cationic molecules, like a spacer of gemini surfactants. In fact, the static surface tensiometry has demonstrated that the stoichiometric complex behaves as gemini-like amphiphiles in aqueous solutions. Our current study offers a possible way for easily preparing gemini surfactant systems.
Atoms in a molecule generally prefer, particularly among the neighbouring ones, certain optimmn geometrical relationships. These are manifested in specific ranges of bond lengths, bond angles, torsion angles etc. As it always happens, chemists are interested in making molecules where these 'standard relationships' are ...
Cyclo bu tadiene (1) has been one of the most popular molecules for experimentalists and theoreticians. This molecule is unstable as . it is antiaromatic ( 4,n electrons in a cyclic array). Even though some highly substituted cyclobutadienes, for example, compound 2 and the Fe(CO)3 complex of cyclobutadiene (3) are ...
Home; Journals; Resonance – Journal of Science Education; Volume 20; Issue 2. Single-Molecule Spectroscopy: Every Molecule is Different! Kankan Bhattacharyya. General Article Volume 20 Issue 2 February 2015 pp 151-164. Fulltext. Click here to view fulltext PDF. Permanent link:
Willems, R.
2008-01-01
This thesis represents an excursion into the world of molecular electronics, i.e. the field of research trying to use individual (organic) molecules as electronic components; in this work various experimental methods have been explored to connect individual molecules to metallic contacts and
Tsuji, T.
1986-01-01
Recently, research related to molecules in stars has rapidly expanded because of progress in related fields. For this reason, it is almost impossible to cover all the topics related to molecules in stars. Thus, here the authors focus their attention on molecules in the atmospheres of cool stars and do not cover in any detail topics related to circumstellar molecules originating from expanding envelopes located far from the stellar surface. However, the authors do discuss molecules in quasi-static circumstellar envelopes (a recently discovered new component of circumstellar envelopes) located near the stellar surface, since molecular lines originating from such envelopes show little velocity shift relative to photospheric lines, and hence they directly affect the interpretation and analysis of stellar spectra
1981-01-01
Apparatus is described for the separation of a gaseous plasma mixture into components in some of which the original concentration of a specific ion has been greatly increased or decreased, comprising: a source for converting the gaseous mixture into a train of plasma packets; an open-ended vessel with a main section and at least one branch section, adapted to enclose along predetermined tracks the original plasma packets in the main section, and the separated plasma components in the branch sections; drive means for generating travelling magnetic waves along the predetermined tracks with the magnetic flux vector of the waves transverse to each of the tracks; and means for maintaining phase coherence between the plasma packets and the magnetic waves at a value needed for accelerating the components of the packets to different velocities and in such different directions that the plasma of each packet is divided into distinctly separate packets in some of which the original concentration of a specific ion has been greatly increased or decreased, and which plasma packets are collected from the branch sections of the vessels. (author)
Mohd Rosli Mohd Hasan
2018-06-01
Full Text Available This study was initiated to evaluate the performance of asphalt binders and mixtures incorporating linear low-density polyethylene- calcium carbonate (LLDPE-CaCO3 pellet, either with or without titanate coupling agent. The detailed manufacturing process of modifier pellets was displayed. The coupling agent was used to enhance the cross-linking between materials by means of winding up covalent bonds or molecule chains, thus improving the performance of composites. In the preparation of modified bitumen, the preheated asphalt binder was mixed with the modifiers using a high shear mixer at 5000 rpm rotational speed for 45 min. Experimental works were conducted to evaluate the performance of asphalt binders in terms of volatile loss, viscosity, rutting potential, and low temperature cracking. Meanwhile, the asphalt mixtures were tested using the flow number test and tensile strength ratio (TSR test. The addition of LLDPE-CaCO3 modifiers and coupling agent does not significantly affect the volatile loss of modified asphalt binders. The addition of modifiers and coupling agent has significantly improved the resistance to permanent deformation of asphalt binders. Even though, the addition of LLDPE-CaCO3 modifier and coupling agent remarkably increased the mixture stiffness that contributed to lower rutting potential, the resistance to low temperature cracking of asphalt binder was not adversely affected. The combination of 1% coupling agent with 3% PECC is optimum dosage for asphalt binder to have satisfactory performance in resistance to moisture damage and rutting.
Impulsive Laser Induced Alignment of Molecules Dissolved in Helium Nanodroplets
Pentlehner, Dominik; H. Nielsen, Jens; Slenczka, Alkwin
2013-01-01
We show that a 450 fs nonresonant, moderately intense, linearly polarized laser pulse can induce field-free molecular axis alignment of methyliodide (CH3I) molecules dissolved in a helium nanodroplet. Time-resolved measurements reveal rotational dynamics much slower than that of isolated molecules...
Dynamics of Activated Molecules
Mullin, Amy S. [Univ. of Maryland, College Park, MD (United States)
2016-11-16
Experimental studies have been performed to investigate the collisional energy transfer processes of gas-phase molecules that contain large amounts of internal energy. Such molecules are prototypes for molecules under high temperature conditions relevant in combustion and information about their energy transfer mechanisms is needed for a detailed understanding and modeling of the chemistry. We use high resolution transient IR absorption spectroscopy to measure the full, nascent product distributions for collisions of small bath molecules that relax highly vibrationally excited pyrazine molecules with E=38000 cm-1 of vibrational energy. To perform these studies, we developed new instrumentation based on modern IR light sources to expand our experimental capabilities to investigate new molecules as collision partners. This final report describes our research in four areas: the characterization of a new transient absorption spectrometer and the results of state-resolved collision studies of pyrazine(E) with HCl, methane and ammonia. Through this research we have gained fundamental new insights into the microscopic details of relatively large complex molecules at high energy as they undergo quenching collisions and redistribute their energy.
Gaussian Mixture Model of Heart Rate Variability
Costa, Tommaso; Boccignone, Giuseppe; Ferraro, Mario
2012-01-01
Heart rate variability (HRV) is an important measure of sympathetic and parasympathetic functions of the autonomic nervous system and a key indicator of cardiovascular condition. This paper proposes a novel method to investigate HRV, namely by modelling it as a linear combination of Gaussians. Results show that three Gaussians are enough to describe the stationary statistics of heart variability and to provide a straightforward interpretation of the HRV power spectrum. Comparisons have been made also with synthetic data generated from different physiologically based models showing the plausibility of the Gaussian mixture parameters. PMID:22666386
Research of Deformation of Clay Soil Mixtures Mixtures
Romas Girkontas; Tadas Tamošiūnas; Andrius Savickas
2014-01-01
The aim of this article is to determine clay soils and clay soils mixtures deformations during drying. Experiments consisted from: a) clay and clay mixtures bridges (height ~ 0,30 m, span ~ 1,00 m); b) tiles of clay and clay, sand and straw (height, length, wide); c) cylinders of clay; clay and straw; clay, straw and sand (diameter; height). According to the findings recommendations for clay and clay mixtures drying technology application were presented. During the experiment clay bridge bear...
Dissociation in small molecules
Dehmer, P.M.
1982-01-01
The study of molecular dissociation processes is one of the most interesting areas of modern spectroscopy owing to the challenges presented bt even the simplest of diatomic molecules. This paper reviews the commonly used descriptions of molecular dissociation processes for diatomic molecules, the selection rules for predissociation, and a few of the principles to be remembered when one is forced to speculate about dissociation mechanisms in a new molecule. Some of these points will be illustrated by the example of dissociative ionization in O 2
Cold guided beams of polar molecules
Motsch, Michael
2010-01-01
This thesis reports on experiments characterizing cold guided beams of polar molecules which are produced by electrostatic velocity filtering. This filtering method exploits the interaction between the polar molecules and the electric field provided by an electrostatic quadrupole guide to extract efficiently the slow molecules from a thermal reservoir. For molecules with large and linear Stark shifts such as deuterated ammonia (ND 3 ) or formaldehyde (H 2 CO), fluxes of guided molecules of 10 10 -10 11 molecules/s are produced. The velocities of the molecules in these beams are in the range of 10-200 m/s and correspond to typical translational temperatures of a few Kelvin. The maximum velocity of the guided molecules depends on the Stark shift, the molecular mass, the geometry of the guide, and the applied electrode voltage. Although the source is operated in the near-effusive regime, the number density of the slowest molecules is sensitive to collisions. A theoretical model, taking into account this velocity-dependent collisional loss of molecules in the vicinity of the nozzle, reproduces the density of the guided molecules over a wide pressure range. A careful adjustment of pressure allows an increase in the total number of molecules, whilst yet minimizing losses due to collisions of the sought-for slow molecules. This is an important issue for future applications. Electrostatic velocity filtering is suited for different molecular species. This is demonstrated by producing cold guided beams of the water isotopologs H 2 O, D 2 O, and HDO. Although these are chemically similar, they show linear and quadratic Stark shifts, respectively, when exposed to external electric fields. As a result, the flux of HDO is larger by one order of magnitude, and the flux of the individual isotopologs shows a characteristic dependence on the guiding electric field. The internal-state distribution of guided molecules is studied with a newly developed diagnostic method: depletion
Mutagenicity of complex mixtures
Pelroy, R.A.
1985-01-01
The effect of coal-derived complex chemical mixtures on the mutagenicity of 6-aminochrysene (6-AC) was determined with Salmonella typhimurium TA98. Previous results suggested that the mutagenic potency of 6-AC for TA98 in the standard microsomal activation (Ames) assay increased if it was presented to the cells mixed with high-boiling coal liquids (CL) from the solvent refined coal (SRC) process. In this year's work, the apparent mutational synergism of CL and 6-AC was independently verified in a fluctuation bioassay which allowed quantitation of mutational frequencies and cell viability. The results of this assay system were similar to those in the Ames assay. Moreover, the fluctation assay revealed that mutagenesis and cellular toxicity induced by 6-AC were both strongly enhanced if 6-AC was presented to the cells mixed in a high-boiling CL. 4 figures
General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures
Liu, Yen, E-mail: yen.liu@nasa.gov; Vinokur, Marcel [NASA Ames Research Center, Moffett Field, California 94035 (United States); Panesi, Marco; Sahai, Amal [University of Illinois, Urbana-Champaign, Illinois 61801 (United States)
2015-04-07
relaxation model, which can only be applied to molecules, the new model is applicable to atoms, molecules, ions, and their mixtures. Numerical examples and model validations are carried out with two gas mixtures using the maximum entropy linear model: one mixture consists of nitrogen molecules undergoing internal excitation and dissociation and the other consists of nitrogen atoms undergoing internal excitation and ionization. Results show that the original hundreds to thousands of microscopic equations can be reduced to two macroscopic equations with almost perfect agreement for the total number density and total internal energy using only one or two groups. We also obtain good prediction of the microscopic state populations using 5-10 groups in the macroscopic equations.
General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures
Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel
2015-04-01
relaxation model, which can only be applied to molecules, the new model is applicable to atoms, molecules, ions, and their mixtures. Numerical examples and model validations are carried out with two gas mixtures using the maximum entropy linear model: one mixture consists of nitrogen molecules undergoing internal excitation and dissociation and the other consists of nitrogen atoms undergoing internal excitation and ionization. Results show that the original hundreds to thousands of microscopic equations can be reduced to two macroscopic equations with almost perfect agreement for the total number density and total internal energy using only one or two groups. We also obtain good prediction of the microscopic state populations using 5-10 groups in the macroscopic equations.
General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures.
Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel
2015-04-07
relaxation model, which can only be applied to molecules, the new model is applicable to atoms, molecules, ions, and their mixtures. Numerical examples and model validations are carried out with two gas mixtures using the maximum entropy linear model: one mixture consists of nitrogen molecules undergoing internal excitation and dissociation and the other consists of nitrogen atoms undergoing internal excitation and ionization. Results show that the original hundreds to thousands of microscopic equations can be reduced to two macroscopic equations with almost perfect agreement for the total number density and total internal energy using only one or two groups. We also obtain good prediction of the microscopic state populations using 5-10 groups in the macroscopic equations.
General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures
Liu, Yen; Vinokur, Marcel; Panesi, Marco; Sahai, Amal
2015-01-01
relaxation model, which can only be applied to molecules, the new model is applicable to atoms, molecules, ions, and their mixtures. Numerical examples and model validations are carried out with two gas mixtures using the maximum entropy linear model: one mixture consists of nitrogen molecules undergoing internal excitation and dissociation and the other consists of nitrogen atoms undergoing internal excitation and ionization. Results show that the original hundreds to thousands of microscopic equations can be reduced to two macroscopic equations with almost perfect agreement for the total number density and total internal energy using only one or two groups. We also obtain good prediction of the microscopic state populations using 5-10 groups in the macroscopic equations
Single molecules and nanotechnology
Vogel, Horst
2007-01-01
This book focuses on recent advances in the rapidly evolving field of single molecule research. These advances are of importance for the investigation of biopolymers and cellular biochemical reactions, and are essential to the development of quantitative biology. Written by leading experts in the field, the articles cover a broad range of topics, including: quantum photonics of organic dyes and inorganic nanoparticles their use in detecting properties of single molecules the monitoring of single molecule (enzymatic) reactions single protein (un)folding in nanometer-sized confined volumes the dynamics of molecular interactions in biological cells The book is written for advanced students and scientists who wish to survey the concepts, techniques and results of single molecule research and assess them for their own scientific activities.
Takayanagi, Kazuo
1984-01-01
Scattering phenomena play an important role in modern physics. Many significant discoveries have been made through collision experiments. Amongst diverse kinds of collision systems, this book sheds light on the collision of an electron with a molecule. The electron-molecule collision provides a basic scattering problem. It is scattering by a nonspherical, multicentered composite particle with its centers having degrees of freedom of motion. The molecule can even disintegrate, Le., dissociate or ionize into fragments, some or all of which may also be molecules. Although it is a difficult problem, the recent theoretical, experimental, and computational progress has been so significant as to warrant publication of a book that specializes in this field. The progress owes partly to technical develop ments in measurements and computations. No less important has been the great and continuing stimulus from such fields of application as astrophysics, the physics of the earth's upper atmosphere, laser physics, radiat...
evolved as a new line of thinking wherein a single molecule or perhaps a collection .... In photonic communication processes, laser light has to be modulated and .... The author wishes to thank G Rajaram for a critical reading of the manuscript.
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overall absorption spectrum of a molecule is a superposition of many such sharp lines .... dilute solution of the enzyme and the substrate over few drops of silicone oil placed ..... Near-field Scanning Optical Microscopy (NSOM): Development.
Wu, Jiang
2014-01-01
This book reviews recent advances in the exciting and rapidly growing field of quantum dot molecules (QDMs). It offers state-of-the-art coverage of novel techniques and connects fundamental physical properties with device design.
Molecule of the Month - Adamantane - A Plastic Piece of Diamond. J Chandrasekhar. Volume 16 Issue 12 ... Keywords. Adamantane; diamondoid systems; plastic crystals. ... Resonance – Journal of Science Education | News. © 2017 Indian ...
Microwave dielectric characterization of binary mixture of formamide ...
are fitted to the three different relaxation models [24–27] by the non-linear least squares fit method. It is observed that the Davidson–Cole model is adequate to describe major dispersion of the various solute and solvent mixtures over this fre- quency range. Static dielectric constant and dielectric relaxation time could be.
Beta Regression Finite Mixture Models of Polarization and Priming
Smithson, Michael; Merkle, Edgar C.; Verkuilen, Jay
2011-01-01
This paper describes the application of finite-mixture general linear models based on the beta distribution to modeling response styles, polarization, anchoring, and priming effects in probability judgments. These models, in turn, enhance our capacity for explicitly testing models and theories regarding the aforementioned phenomena. The mixture…
On Bayesian Inference under Sampling from Scale Mixtures of Normals
Fernández, C.; Steel, M.F.J.
1996-01-01
This paper considers a Bayesian analysis of the linear regression model under independent sampling from general scale mixtures of Normals.Using a common reference prior, we investigate the validity of Bayesian inference and the existence of posterior moments of the regression and precision
Linear ubiquitination signals in adaptive immune responses.
Ikeda, Fumiyo
2015-07-01
Ubiquitin can form eight different linkage types of chains using the intrinsic Met 1 residue or one of the seven intrinsic Lys residues. Each linkage type of ubiquitin chain has a distinct three-dimensional topology, functioning as a tag to attract specific signaling molecules, which are so-called ubiquitin readers, and regulates various biological functions. Ubiquitin chains linked via Met 1 in a head-to-tail manner are called linear ubiquitin chains. Linear ubiquitination plays an important role in the regulation of cellular signaling, including the best-characterized tumor necrosis factor (TNF)-induced canonical nuclear factor-κB (NF-κB) pathway. Linear ubiquitin chains are specifically generated by an E3 ligase complex called the linear ubiquitin chain assembly complex (LUBAC) and hydrolyzed by a deubiquitinase (DUB) called ovarian tumor (OTU) DUB with linear linkage specificity (OTULIN). LUBAC linearly ubiquitinates critical molecules in the TNF pathway, such as NEMO and RIPK1. The linear ubiquitin chains are then recognized by the ubiquitin readers, including NEMO, which control the TNF pathway. Accumulating evidence indicates an importance of the LUBAC complex in the regulation of apoptosis, development, and inflammation in mice. In this article, I focus on the role of linear ubiquitin chains in adaptive immune responses with an emphasis on the TNF-induced signaling pathways. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.
Quiralidade em moléculas e cristais Chirality at molecules and crystals
Ayres Guimarães Dias
2009-01-01
Full Text Available The present contribution describes some concepts of stereochemistry and chirality in molecules and crystals. This paper also reports on the development of a simple and fast experiment to prepare and recognize conglomerate and true racemate of tartaric acid produced by mechanic mixture of commercial enantiomers and recristalization. Optical activity and melting point of mixtures are also used in the analysis.
Mixtures of bosonic and fermionic atoms in optical lattices
Albus, Alexander; Illuminati, Fabrizio; Eisert, Jens
2003-01-01
We discuss the theory of mixtures of bosonic and fermionic atoms in periodic potentials at zero temperature. We derive a general Bose-Fermi Hubbard Hamiltonian in a one-dimensional optical lattice with a superimposed harmonic trapping potential. We study the conditions for linear stability of the mixture and derive a mean-field criterion for the onset of a bosonic superfluid transition. We investigate the ground-state properties of the mixture in the Gutzwiller formulation of mean-field theory, and present numerical studies of finite systems. The bosonic and fermionic density distributions and the onset of quantum phase transitions to demixing and to a bosonic Mott-insulator are studied as a function of the lattice potential strength. The existence is predicted of a disordered phase for mixtures loaded in very deep lattices. Such a disordered phase possessing many degenerate or quasidegenerate ground states is related to a breaking of the mirror symmetry in the lattice
Polymer Mixtures and Films: Free Volume as a Driving Force for Miscibility and Glassiness
DeFelice, Jeffrey
The microscopic characteristics of polymer molecules are connected with many macro- scopic and mechanical properties of their liquid (pure or mixed) and solid states. How these properties are affected by the different molecular attributes of polymers is of particular interest for practical applications of polymer materials. In Part I of this thesis, the thermodynamics of polymer/supercritical CO2 mixtures and blends of linear and branched polymers are modeled using a lattice based equation of state approach. Analyses of trends in the pure component physical properties lead to insight regarding how changes in molecular architecture and/or isotopic labeling affect the relative compatibilities of the mixtures. This approach is also applied to the mixed state to predict the enthalpic and entropic changes of mixing, from which, information is provided about the role of pure component properties in controlling the underlying thermodynamics of the mixtures. In Part II, the focus of this thesis turns to how interfacial effects can shift a number of physical properties in glass forming fluids relative to those of the pure bulk material. One of the most notable deviations from bulk behavior that has been reported for these systems is a change in the glass transition temperature (Tg). In this work, interfacial effects on Tg are probed in film and polymer/additive systems using a simple kinetic lattice model that simulates free volume and mobility in glass forming fluids. For films, the thickness-dependent behavior of Tg is characterized for different types of interfaces, including films that are substrate supported, free- standing, and 'stacked'. Connections are drawn between the size of the region of enhanced mobility near a free surface and the distribution of local Tg values across a film. For polymer/additive systems, where the "interface" is dispersed throughout the material, trends in additive induced Tg changes are analyzed with respect to additive concentration and
Linearly constrained minimax optimization
Madsen, Kaj; Schjær-Jacobsen, Hans
1978-01-01
We present an algorithm for nonlinear minimax optimization subject to linear equality and inequality constraints which requires first order partial derivatives. The algorithm is based on successive linear approximations to the functions defining the problem. The resulting linear subproblems...
Biernacki R.
2015-04-01
Full Text Available The study investigated the properties of selected certified mixtures used to make wax patterns for the production of precision castings for the aerospace industry. In addition, an assessment of the recycled mixtures consisting of certified wax materials recovered during autoclaving was carried out. Hardness was tested via a proposed method based on penetration, creep related deformation, bending strength and linear contraction. The hardness was studied on laboratory specimens and patterns made with the use of injection molding equipment. For these patterns, linear contraction was estimated at variable pressure and for different temperature injection parameters. Deformations connected with creep and resistance were evaluated on cylindrical specimens. Differences in creep resistance in relation to the hardness were observed depending on the type of pattern mixtures. Recycled mixture has a greater resistance and smaller linear contraction than certified mixtures used for making sprue, raisers and other parts of filler system.
Poisson Mixture Regression Models for Heart Disease Prediction
Erol, Hamza
2016-01-01
Early heart disease control can be achieved by high disease prediction and diagnosis efficiency. This paper focuses on the use of model based clustering techniques to predict and diagnose heart disease via Poisson mixture regression models. Analysis and application of Poisson mixture regression models is here addressed under two different classes: standard and concomitant variable mixture regression models. Results show that a two-component concomitant variable Poisson mixture regression model predicts heart disease better than both the standard Poisson mixture regression model and the ordinary general linear Poisson regression model due to its low Bayesian Information Criteria value. Furthermore, a Zero Inflated Poisson Mixture Regression model turned out to be the best model for heart prediction over all models as it both clusters individuals into high or low risk category and predicts rate to heart disease componentwise given clusters available. It is deduced that heart disease prediction can be effectively done by identifying the major risks componentwise using Poisson mixture regression model. PMID:27999611
Springer, D.L.
1987-01-01
The objective of the project is to identify potential adverse biological activities associated with human exposures to complex organic mixtures (COM) from energy-related industries. Studies to identify the influence of chemical class fractions from a COM on the initiating activity of a known carcinogen, benzo(a)pyrene (BaP), demonstrated that the polycyclic aromatic hydrocarbons (PAH) and nitrogen-containing polycyclic aromatic compound (NPAC) fractions were the most effective inhibitors of initiation. In an effort to determine the contribution of BaP to the initiating activity of the COM, binding of radiolabeled BaP to mouse skin DNA was measured. Results indicated that binding of BaP to DNA decreased in the presence of the COM so that at initiating COM doses, BaP binding was near the limit detection. Addition of unlabeled BaP to the COM at an amount similar to that originally present in the COM did not significantly increase the binding. Studies to determine the rates of disappearance of carcinogenic PAH from the site of application on the skin indicated that half-lives for PAH differed by a factor of about 2. Analytical methods developed to identify PAH from COM which covalently bind to DNA demonstrated that the lower level of detection is approximately 200 picograms. Developmental studies demonstrated that both pregnant rats and mice treated dermally with a high-boiling COM developed fetuses with major malformations including cleft palate, small lungs, edema, and sagittal suture hemorrhages. 3 figures, 5 tables
Shimamura, I.; Takayanagi, K.
1984-01-01
The study of collision processes plays an important research role in modern physics. Many significant discoveries have been made by means of collision experiments. Based on theoretical, experimental, and computational studies, this volume presents an overview detailing the basic processes of electron-molecule collisions. The editors have collected papers-written by a group of international experts-that consider a diverse range of phenomena occurring in electronmolecule collisions. The volume discusses first the basic formulation for scattering problems and then gives an outline of the physics of electron-molecule collisions. The main topics covered are rotational transitions, vibrational transitions, dissociation of molecules in slow collisions, the electron-molecule collision as a spectroscopic tool for studying molecular electronic structures, and experimental and computational techniques for determining the cross sections. These well-referenced chapters are self-contained and can be read independently or consecutively. Authoritative and up-to-date, Electron-Molecule Collisions is a useful addition to the libraries of students and researchers in the fields of atomic, molecular, and chemical physics, and physical chemistry
Component effects in mixture experiments
Piepel, G.F.
1980-01-01
In a mixture experiment, the response to a mixture of q components is a function of the proportions x 1 , x 2 , ..., x/sub q/ of components in the mixture. Experimental regions for mixture experiments are often defined by constraints on the proportions of the components forming the mixture. The usual (orthogonal direction) definition of a factor effect does not apply because of the dependence imposed by the mixture restriction, /sup q/Σ/sub i=1/ x/sub i/ = 1. A direction within the experimental region in which to compute a mixture component effect is presented and compared to previously suggested directions. This new direction has none of the inadequacies or errors of previous suggestions while having a more meaningful interpretation. The distinction between partial and total effects is made. The uses of partial and total effects (computed using the new direction) in modification and interpretation of mixture response prediction equations are considered. The suggestions of the paper are illustrated in an example from a glass development study in a waste vitrification program. 5 figures, 3 tables
Mixtures of skewed Kalman filters
Kim, Hyoungmoon; Ryu, Duchwan; Mallick, Bani K.; Genton, Marc G.
2014-01-01
Normal state-space models are prevalent, but to increase the applicability of the Kalman filter, we propose mixtures of skewed, and extended skewed, Kalman filters. To do so, the closed skew-normal distribution is extended to a scale mixture class
Easy and flexible mixture distributions
Fosgerau, Mogens; Mabit, Stefan L.
2013-01-01
We propose a method to generate flexible mixture distributions that are useful for estimating models such as the mixed logit model using simulation. The method is easy to implement, yet it can approximate essentially any mixture distribution. We test it with good results in a simulation study...
Full Alignment of Molecules Using Elliptically Polarized Light
Larsen, Jakob Juul; Hald, Kasper; Seideman, Tamar
When a molecule with an anisotropic polarizability is placed in a strong nonresonant laser field the interaction occurs through the induced dipole moment. The outcome is that the molecule experiences an angular dependent potential energy. It is now well established that a linearly polarized laser...... field can be used to align molecules along their axis of highest polarizability. Here we demonstrate, theoretically and experimentally, that an elliptically polarized laser field can be used to simultaneously force two axes of a molecule into alignment through the same mechanism. Due to the rigidity...
Foundations of linear and generalized linear models
Agresti, Alan
2015-01-01
A valuable overview of the most important ideas and results in statistical analysis Written by a highly-experienced author, Foundations of Linear and Generalized Linear Models is a clear and comprehensive guide to the key concepts and results of linear statistical models. The book presents a broad, in-depth overview of the most commonly used statistical models by discussing the theory underlying the models, R software applications, and examples with crafted models to elucidate key ideas and promote practical model building. The book begins by illustrating the fundamentals of linear models,
Loinard, Laurent; Menten, Karl M.; Güsten, Rolf; Zapata, Luis A.; Rodríguez, Luis F.
2012-01-01
We report the detection toward η Carinae of six new molecules, CO, CN, HCO + , HCN, HNC, and N 2 H + , and of two of their less abundant isotopic counterparts, 13 CO and H 13 CN. The line profiles are moderately broad (∼100 km s –1 ), indicating that the emission originates in the dense, possibly clumpy, central arcsecond of the Homunculus Nebula. Contrary to previous claims, CO and HCO + do not appear to be underabundant in η Carinae. On the other hand, molecules containing nitrogen or the 13 C isotope of carbon are overabundant by about one order of magnitude. This demonstrates that, together with the dust responsible for the dimming of η Carinae following the Great Eruption, the molecules detected here must have formed in situ out of CNO-processed stellar material.
Effects of collisions on linear and non-linear spectroscopic line shapes
Berman, P.R.
1978-01-01
A fundamental physical problem is the determination of atom-atom, atom-molecule and molecule-molecule differential and total scattering cross sections. In this work, a technique for studying atomic and molecular collisions using spectroscopic line shape analysis is discussed. Collisions occurring within an atomic or molecular sample influence the sample's absorptive or emissive properties. Consequently the line shapes associated with the linear or non-linear absorption of external fields by an atomic system reflect the collisional processes occurring in the gas. Explicit line shape expressions are derived characterizing linear or saturated absorption by two-or three-level 'active' atoms which are undergoing collisions with perturber atoms. The line shapes may be broadened, shifted, narrowed, or distorted as a result of collisions which may be 'phase-interrupting' or 'velocity-changing' in nature. Systematic line shape studies can be used to obtain information on both the differential and total active atom-perturber scattering cross sections. (Auth.)
Urea and deuterium mixtures at high pressures
Donnelly, M., E-mail: m.donnelly-2@sms.ed.ac.uk; Husband, R. J.; Frantzana, A. D.; Loveday, J. S. [Centre for Science at Extreme Conditions and School of Physics and Astronomy, The University of Edinburgh, Erskine Williamson Building, Peter Guthrie Tait Road, The King’s Buildings, Edinburgh EH9 3FD (United Kingdom); Bull, C. L. [ISIS, Rutherford Appleton Laboratory, Oxford Harwell, Didcot OX11 0QX (United Kingdom); Klotz, S. [IMPMC, CNRS UMR 7590, Université P and M Curie, 4 Place Jussieu, 75252 Paris (France)
2015-03-28
Urea, like many network forming compounds, has long been known to form inclusion (guest-host) compounds. Unlike other network formers like water, urea is not known to form such inclusion compounds with simple molecules like hydrogen. Such compounds if they existed would be of interest both for the fundamental insight they provide into molecular bonding and as potential gas storage systems. Urea has been proposed as a potential hydrogen storage material [T. A. Strobel et al., Chem. Phys. Lett. 478, 97 (2009)]. Here, we report the results of high-pressure neutron diffraction studies of urea and D{sub 2} mixtures that indicate no inclusion compound forms up to 3.7 GPa.
Nonlinear Structured Growth Mixture Models in M"plus" and OpenMx
Grimm, Kevin J.; Ram, Nilam; Estabrook, Ryne
2010-01-01
Growth mixture models (GMMs; B. O. Muthen & Muthen, 2000; B. O. Muthen & Shedden, 1999) are a combination of latent curve models (LCMs) and finite mixture models to examine the existence of latent classes that follow distinct developmental patterns. GMMs are often fit with linear, latent basis, multiphase, or polynomial change models…
Electron Accumulative Molecules.
Buades, Ana B; Sanchez Arderiu, Víctor; Olid-Britos, David; Viñas, Clara; Sillanpää, Reijo; Haukka, Matti; Fontrodona, Xavier; Paradinas, Markos; Ocal, Carmen; Teixidor, Francesc
2018-02-28
With the goal to produce molecules with high electron accepting capacity and low reorganization energy upon gaining one or more electrons, a synthesis procedure leading to the formation of a B-N(aromatic) bond in a cluster has been developed. The research was focused on the development of a molecular structure able to accept and release a specific number of electrons without decomposing or change in its structural arrangement. The synthetic procedure consists of a parallel decomposition reaction to generate a reactive electrophile and a synthesis reaction to generate the B-N(aromatic) bond. This procedure has paved the way to produce the metallacarboranylviologen [M(C 2 B 9 H 11 )(C 2 B 9 H 10 )-NC 5 H 4 -C 5 H 4 N-M'(C 2 B 9 H 11 )(C 2 B 9 H 10 )] (M = M' = Co, Fe and M = Co and M' = Fe) and semi(metallacarboranyl)viologen [3,3'-M(8-(NC 5 H 4 -C 5 H 4 N-1,2-C 2 B 9 H 10 )(1',2'-C 2 B 9 H 11 )] (M = Co, Fe) electron cumulative molecules. These molecules are able to accept up to five electrons and to donate one in single electron steps at accessible potentials and in a reversible way. By targeted synthesis and corresponding electrochemical tests each electron transfer (ET) step has been assigned to specific fragments of the molecules. The molecules have been carefully characterized, and the electronic communication between both metal centers (when this situation applies) has been definitely observed through the coplanarity of both pyridine fragments. The structural characteristics of these molecules imply a low reorganization energy that is a necessary requirement for low energy ET processes. This makes them electronically comparable to fullerenes, but on their side, they have a wide range of possible solvents. The ET from one molecule to another has been clearly demonstrated as well as their self-organizing capacity. We consider that these molecules, thanks to their easy synthesis, ET, self-organizing capacity, wide range of solubility, and easy processability, can
Singlet oxygen reactivity in water-rich solvent mixtures
Cristina Sousa
2008-01-01
Full Text Available The 3-methylindole (3MI oxygenation sensitized by psoralen (PSO has been investigated in 100%, 20% and 5% O2-saturated water/dioxane (H2O/Dx mixtures. The lowering of the ¹O2* chemical rate when water (k chem∆3MI = 1.4 × 109 M-1 s-1 is replaced by deuterated water (k chem∆3MI = 1.9 × 108 M-1 s-1 suggests that hydrogen abstraction is involved in the rate determining step. A high dependence of the chemical rate constant on water concentration in H2O/Dx mixtures was found showing that water molecules are absolutely essential for the success of the 3MI substrate oxidation by ¹O2* in water-rich solvent mixtures.
Thermal neutron diffusion parameters in homogeneous mixtures
Drozdowicz, K.; Krynicka, E. [Institute of Nuclear Physics, Cracow (Poland)
1995-12-31
A physical background is presented for a computer program which calculates the thermal neutron diffusion parameters for homogeneous mixtures of any compounds. The macroscopic absorption, scattering and transport cross section of the mixture are defined which are generally function of the incident neutron energy. The energy-averaged neutron parameters are available when these energy dependences and the thermal neutron energy distribution are assumed. Then the averaged diffusion coefficient and the pulsed thermal neutron parameters (the absorption rare and the diffusion constant) are also defined. The absorption cross section is described by the 1/v law and deviations from this behaviour are considered. The scattering cross section can be assumed as being almost constant in the thermal neutron region (which results from the free gas model). Serious deviations are observed for hydrogen atoms bound in molecules and a special study in the paper is devoted to this problem. A certain effective scattering cross section is found in this case on a base of individual exact data for a few hydrogenous media. Approximations assumed for the average cosine of the scattering angle are also discussed. The macroscopic parameters calculated are averaged over the Maxwellian energy distribution for the thermal neutron flux. An information on the input data for the computer program is included. (author). 10 refs, 4 figs, 5 tabs.
Thermal neutron diffusion parameters in homogeneous mixtures
Drozdowicz, K.; Krynicka, E.
1995-01-01
A physical background is presented for a computer program which calculates the thermal neutron diffusion parameters for homogeneous mixtures of any compounds. The macroscopic absorption, scattering and transport cross section of the mixture are defined which are generally function of the incident neutron energy. The energy-averaged neutron parameters are available when these energy dependences and the thermal neutron energy distribution are assumed. Then the averaged diffusion coefficient and the pulsed thermal neutron parameters (the absorption rare and the diffusion constant) are also defined. The absorption cross section is described by the 1/v law and deviations from this behaviour are considered. The scattering cross section can be assumed as being almost constant in the thermal neutron region (which results from the free gas model). Serious deviations are observed for hydrogen atoms bound in molecules and a special study in the paper is devoted to this problem. A certain effective scattering cross section is found in this case on a base of individual exact data for a few hydrogenous media. Approximations assumed for the average cosine of the scattering angle are also discussed. The macroscopic parameters calculated are averaged over the Maxwellian energy distribution for the thermal neutron flux. An information on the input data for the computer program is included. (author). 10 refs, 4 figs, 5 tabs
Home; Journals; Resonance – Journal of Science Education; Volume 1; Issue 2. Molecule of the Month Isomers of Benzene - Still Pursuing Dreams. J Chandrasekhar. Feature Article Volume 1 Issue 2 February 1996 pp 80-83. Fulltext. Click here to view fulltext PDF. Permanent link:
Atoms, Molecules, and Compounds
Manning, Phillip
2007-01-01
Explores the atoms that govern chemical processes. This book shows how the interactions between simple substances such as salt and water are crucial to life on Earth and how those interactions are predestined by the atoms that make up the molecules.
structure and properties (includingreactivt'ty) - both static (independent of time) and ... Furthermore, since the energy of H2 + in the ground state must be lower than that of .... (Figure 2b); note also that dp is positive in parts of the antibinding regions behind the two ... But, now both the sizes and shapes of molecules enter into.
Home; Journals; Resonance – Journal of Science Education; Volume 16; Issue 12. Molecule of the Month - A Stable Dibismuthene - A Compound with a Bi-Bi Double Bond. V Chandrasekhar. Volume 16 ... Author Affiliations. V Chandrasekhar1. Department of Chemistry, Indian Institute of Technology, Kanpur 208 016, India.
Peironcely, J.E.; Rojas-Chertó, M.; Fichera, D.; Reijmers, T.; Coulier, L.; Faulon, J.-L.; Hankemeier, T.
2012-01-01
Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental composition produces all non-isomorphic chemical
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Employing self-assembly methods, it is possible to engineer a bulk molecular material ... synthesis of molecular magnets in 1986, a large variety of them have been synthesized, which can be catego- ... maintained stably per organic molecule, stabilization of a ..... rotating freely under an applied field because it is a magne-.
Home; Journals; Resonance – Journal of Science Education; Volume 2; Issue 5. Molecule of the Month Molecular–Chameleon: Solvatochromism at its Iridescent Best! Photon Rao. Feature Article Volume 2 Issue 5 May 1997 pp 69-72. Fulltext. Click here to view fulltext PDF. Permanent link:
Solvation of hydrocarbons in aqueous-organic mixtures
Sedov, I.A.; Magsumov, T.I.; Solomonov, B.N.
2016-01-01
Highlights: • Thermodynamic functions of solvation in mixtures of water with acetone and acetonitrile are measured at T = 298.15 K. • Solvation of n-octane and toluene in aqueous-organic mixtures is studied. • When increasing water content, Gibbs free energies grow up steadily, while enthalpies have a maximum. • Hydrocarbons are preferentially solvated with organic cosolvent even in mixtures with rather high water content. • Acetonitrile suppresses the hydrophobic effect less than acetone. - Abstract: We study the solvation of two hydrocarbons, n-octane and toluene, in binary mixtures of water with organic cosolvents. Two polar aprotic cosolvents that are miscible with water in any proportions, acetonitrile and acetone, were considered. We determine the magnitudes of thermodynamic functions of dissolution and solvation at T = 298.15 K in the mixtures with various compositions. Solution calorimetry was used to measure the enthalpies of solution, and GC headspace analysis was applied to obtain limiting activity coefficients of solutes in the studied systems. For the first time, the enthalpies of solution of alkane in the mixtures with high water content were measured directly. We observed well-pronounced maxima of the dependencies of enthalpies of solvation from the composition of solvent and no maxima for the Gibbs free energies of solvation. Two factors are concluded to be important to explain the observed tendencies: high energy cost of reorganization of binary solvent upon insertion of solute molecules and preferential surrounding of hydrocarbons with the molecules of organic cosolvent. Enthalpy-entropy compensation leads to a steady growth of the Gibbs free energies with increasing water content. On the other hand, consideration of the plots of the Gibbs free energy against enthalpy of solvation clearly shows that the solvation properties are changed dramatically after addition of a rather small amount of organic cosolvents. It is shown that they
Portier, M.
2007-12-01
We study the photo-association of an ultracold cloud of magnetically trapped helium atoms: pairs of colliding atoms interact with one or two laser fields to produce a purely long range 4 He 2 (2 3 S 1 -2 3 P 0 ) molecule, or a 4 He 2 (2 3 S 1 -2 3 S 1 ) long range molecule. Light shifts in one photon photo-association spectra are measured and studied as a function of the laser polarization and intensity, and the vibrational state of the excited molecule. They result from the light-induced coupling between the excited molecule, and bound and scattering states of the interaction between two metastable atoms. Their analysis leads to the determination of the scattering length a = (7.2 ± 0.6) ruling collisions between spin polarized atoms. The two photon photo-association spectra show evidence of the production of polarized, long-range 4 He 2 (2 3 S 1 -2 3 S 1 ) molecules. They are said to be exotic as they are made of two metastable atoms, each one carrying a enough energy to ionize the other. The corresponding lineshapes are calculated and decomposed in sums and products of Breit-Wigner and Fano profiles associated to one and two photon processes. The experimental spectra are fit, and an intrinsic lifetime τ = (1.4 ± 0.3) μs is deduced. It is checked whether this lifetime could be limited by spin-dipole induced Penning autoionization. This interpretation requires that there is a quasi-bound state close to the dissociation threshold in the singlet interaction potential between metastable helium atoms for the theory to match the experiment. (author)
Peironcely, Julio E; Rojas-Chertó, Miguel; Fichera, Davide; Reijmers, Theo; Coulier, Leon; Faulon, Jean-Loup; Hankemeier, Thomas
2012-09-17
Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG), which for a given elemental composition produces all non-isomorphic chemical structures that match that elemental composition. Furthermore, this structure generator can accept as additional input one or multiple non-overlapping prescribed substructures to drastically reduce the number of possible chemical structures. Being open source allows for customization and future extension of its functionality. OMG relies on a modified version of the Canonical Augmentation Path, which grows intermediate chemical structures by adding bonds and checks that at each step only unique molecules are produced. In order to benchmark the tool, we generated chemical structures for the elemental formulas and substructures of different metabolites and compared the results with a commercially available structure generator. The results obtained, i.e. the number of molecules generated, were identical for elemental compositions having only C, O and H. For elemental compositions containing C, O, H, N, P and S, OMG produces all the chemically valid molecules while the other generator produces more, yet chemically impossible, molecules. The chemical completeness of the OMG results comes at the expense of being slower than the commercial generator. In addition to being open source, OMG clearly showed the added value of constraining the solution space by using multiple prescribed substructures as input. We expect this structure generator to be useful in many fields, but to be especially of great importance for metabolomics, where identifying unknown metabolites is still a major bottleneck.
Peironcely Julio E
2012-09-01
Full Text Available Abstract Computer Assisted Structure Elucidation has been used for decades to discover the chemical structure of unknown compounds. In this work we introduce the first open source structure generator, Open Molecule Generator (OMG, which for a given elemental composition produces all non-isomorphic chemical structures that match that elemental composition. Furthermore, this structure generator can accept as additional input one or multiple non-overlapping prescribed substructures to drastically reduce the number of possible chemical structures. Being open source allows for customization and future extension of its functionality. OMG relies on a modified version of the Canonical Augmentation Path, which grows intermediate chemical structures by adding bonds and checks that at each step only unique molecules are produced. In order to benchmark the tool, we generated chemical structures for the elemental formulas and substructures of different metabolites and compared the results with a commercially available structure generator. The results obtained, i.e. the number of molecules generated, were identical for elemental compositions having only C, O and H. For elemental compositions containing C, O, H, N, P and S, OMG produces all the chemically valid molecules while the other generator produces more, yet chemically impossible, molecules. The chemical completeness of the OMG results comes at the expense of being slower than the commercial generator. In addition to being open source, OMG clearly showed the added value of constraining the solution space by using multiple prescribed substructures as input. We expect this structure generator to be useful in many fields, but to be especially of great importance for metabolomics, where identifying unknown metabolites is still a major bottleneck.
Discrete Velocity Models for Polyatomic Molecules Without Nonphysical Collision Invariants
Bernhoff, Niclas
2018-05-01
An important aspect of constructing discrete velocity models (DVMs) for the Boltzmann equation is to obtain the right number of collision invariants. Unlike for the Boltzmann equation, for DVMs there can appear extra collision invariants, so called spurious collision invariants, in plus to the physical ones. A DVM with only physical collision invariants, and hence, without spurious ones, is called normal. The construction of such normal DVMs has been studied a lot in the literature for single species, but also for binary mixtures and recently extensively for multicomponent mixtures. In this paper, we address ways of constructing normal DVMs for polyatomic molecules (here represented by that each molecule has an internal energy, to account for non-translational energies, which can change during collisions), under the assumption that the set of allowed internal energies are finite. We present general algorithms for constructing such models, but we also give concrete examples of such constructions. This approach can also be combined with similar constructions of multicomponent mixtures to obtain multicomponent mixtures with polyatomic molecules, which is also briefly outlined. Then also, chemical reactions can be added.
Capillary condensation of short-chain molecules.
Bryk, Paweł; Pizio, Orest; Sokolowski, Stefan
2005-05-15
A density-functional study of capillary condensation of fluids of short-chain molecules confined to slitlike pores is presented. The molecules are modeled as freely jointed tangent spherical segments with a hard core and with short-range attractive interaction between all the segments. We investigate how the critical parameters of capillary condensation of the fluid change when the pore width decreases and eventually becomes smaller than the nominal linear dimension of the single-chain molecule. We find that the dependence of critical parameters for a fluid of dimers and of tetramers on pore width is similar to that of the monomer fluid. On the other hand, for a fluid of chains consisting of a larger number of segments we observe an inversion effect. Namely, the critical temperature of capillary condensation decreases with increasing pore width for a certain interval of values of the pore width. This anomalous behavior is also influenced by the interaction between molecules and pore walls. We attribute this behavior to the effect of conformational changes of molecules upon confinement.
Solution Thermodynamics of Lysine Clonixinate in Some Ethanol + Water Mixtures
Delgado, Daniel R.; Martínez, Fleming; Gutiérrez, Rahumir A.
2012-01-01
The solubility of lysine clonixinate (LysClon) in several ethanol + water mixtures was determined at 293.15 to 313.15 K. The thermodynamic functions, Gibbs energy, enthalpy, and entropy of solution and of mixing were obtained from these solubility data by using the van’t Hoff and Gibbs equations. In general this drug exhibit good solubility and the greatest value was obtained in the mixture 0.60 in mass fraction of ethanol. A non-linear enthalpy–entropy relationship was observed from ...
Rafiee Fanood, M.M.; Ram, N.B.; Lehmann, C.S.; Powis, I.; Janssen, M.H.M.
2015-01-01
Simultaneous, enantiomer-specific identification of chiral molecules in multi-component mixtures is extremely challenging. Many established techniques for single-component analysis fail to provide selectivity in multi-component mixtures and lack sensitivity for dilute samples. Here we show how
Centrifugal separation of mixture gases
Zhou, M.S.; Chen, W.N.; Yin, Y.T.
2008-01-01
An attempt for single centrifugal separation of mixtures with different molecular formula was presented in this paper. The mixtures of SF 6 and CCl 3 F, and SF 6 and CCl 4 were chosen as the processing gases, which were prepared in three mass ratios, 0.5, 0.8 and 0.2, respectively. The separating characteristics such as the overall separation factors and the variation of cuts were studied. (author)
Performance evaluation of Louisiana superpave mixtures.
2008-12-01
This report documents the performance of Louisiana Superpave mixtures through laboratory mechanistic tests, mixture : volumetric properties, gradation analysis, and early field performance. Thirty Superpave mixtures were evaluated in this : study. Fo...
Friedman, Jonathan R.; Sarachik, Myriam P.
2010-04-01
Single-molecule magnets straddle the classical and quantum mechanical worlds, displaying many fascinating phenomena. They may have important technological applications in information storage and quantum computation. We review the physical properties of two prototypical molecular nanomagnets, Mn12-acetate and Fe8: Each behaves as a rigid, spin-10 object and exhibits tunneling between up and down directions. As temperature is lowered, the spin-reversal process evolves from thermal activation to pure quantum tunneling. At low temperatures, magnetic avalanches occur in which the magnetization of an entire sample rapidly reverses. We discuss the important role that symmetry-breaking fields play in driving tunneling and in producing Berry-phase interference. Recent experimental advances indicate that quantum coherence can be maintained on timescales sufficient to allow a meaningful number of quantum computing operations to be performed. Efforts are under way to create monolayers and to address and manipulate individual molecules.
Superexcited states of molecules
Nakamura, Hiroki; Takagi, Hidekazu.
1990-01-01
The report addresses the nature and major features of molecule's superexcited states, focusing on their involvement in dynamic processes. It also outlines the quantum defect theory which allows various processes involving these states to be treated in a unified way. The Rydberg state has close relation with an ionized state with a positive energy. The quantum defect theory interprets such relation. Specifically, the report first describes the quantum defect theory focusing on its basic principle. The multi-channel quantum defect theory is then outlined centering on how to describe a Rydberg-type superexcited state. Description of a dissociative double-electron excited state is also discussed. The quantum defect theory is based on the fact that the physics of the motion of a Rydberg electron vary with the region in the electron's coordinate space. Finally, various molecular processes that involve a superexcited state are addressed focusing on autoionization, photoionization, dissociative recombination and bonding ionization of diatomic molecules. (N.K.)
Lubricating and waxy esters, I. Synthesis, crystallization, and melt behavior of linear monoesters.
Bouzidi, Laziz; Li, Shaojun; Di Biase, Steve; Rizvi, Syed Q; Narine, Suresh S
2012-01-01
Four pure jojoba wax-like esters (JLEs), having carbon chain length of 36, 40 (two isomers) and 44, were prepared by Steglish esterification of fatty acids (or acid chlorides) with fatty alcohols at room temperature. Calorimetric and diffraction data was used to elucidate the phase behavior of the esters. The primary thermal parameters (crystallization and melting temperatures) obtained from the DSC of the symmetrical molecules correspond well with the carbon numbers of the JLEs. However, the data also suggests that carbon number is not the only factor since the symmetry of the molecule also plays a significant role in the phase behavior. Overall, the JLEs show very little polymorphic activity at the experimental conditions used, suggesting that they are likely to transform the same way during melting as well as crystallization, a characteristic which may be useful in designing new waxes and lubricants. The XRD data clearly show that the solid phase in all samples consists of a mixture of a β-phase and a β'-phase; fully distinguishable by their characteristic diffraction peaks. Subtle differences between the subcell patterns and phase development of the samples were observed. Different layering of the samples was also observed, understandably because of the chain length differences between the compounds. The long spacings were perfectly linearly proportional to the number of carbon atoms. The length of the ester layers with n carbon atoms can be calculated by a formula similar to that used for the layers in linear alkane molecules. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.
Graybill, George
2007-01-01
Young scientists will be thrilled to explore the invisible world of atoms, molecules and elements. Our resource provides ready-to-use information and activities for remedial students using simplified language and vocabulary. Students will label each part of the atom, learn what compounds are, and explore the patterns in the periodic table of elements to find calcium (Ca), chlorine (Cl), and helium (He) through hands-on activities.
Photonic Molecule Lasers Revisited
Gagnon, Denis; Dumont, Joey; Déziel, Jean-Luc; Dubé, Louis J.
2014-05-01
Photonic molecules (PMs) formed by coupling two or more optical resonators are ideal candidates for the fabrication of integrated microlasers, photonic molecule lasers. Whereas most calculations on PM lasers have been based on cold-cavity (passive) modes, i.e. quasi-bound states, a recently formulated steady-state ab initio laser theory (SALT) offers the possibility to take into account the spectral properties of the underlying gain transition, its position and linewidth, as well as incorporating an arbitrary pump profile. We will combine two theoretical approaches to characterize the lasing properties of PM lasers: for two-dimensional systems, the generalized Lorenz-Mie theory will obtain the resonant modes of the coupled molecules in an active medium described by SALT. Not only is then the theoretical description more complete, the use of an active medium provides additional parameters to control, engineer and harness the lasing properties of PM lasers for ultra-low threshold and directional single-mode emission. We will extend our recent study and present new results for a number of promising geometries. The authors acknowledge financial support from NSERC (Canada) and the CERC in Photonic Innovations of Y. Messaddeq.
Interstellar molecules and masers
Nguyen-Q-Rieu; Guibert, J.
1978-01-01
The study of dense and dark clouds, in which hydrogen is mostly in molecular form, became possible since the discovery of interstellar molecules, emitting in the centimeter and millimeter wavelengths. The molecular lines are generally not in local thermal equilibrium (LTE). Their intensity can often be explained by invoking a population inversion mechanism. Maser emission lines due to OH, H 2 O and SiO molecules are among the most intense molecular lines. The H 2 CO molecule, detected in absorption in front of the cold cosmic background radiation of 2.7 K, illustrates the inverse phenomenon, the antimaser absorption. For a radio transition of frequency v, the inversion rate Δn (relative population difference between the upper and lower level) as well as the maser gain can be determined from the radio observations. In the case of the OH lines in the 2 PIsub(3/2), J=3/2 state, the inversion rates approximately 1 to 2% derived from the observations, are comparable with those obtained in the laboratory. The determination of the excitation mechanisms of the masers, through the statistical equilibrium and radiative transfer equations, implies the knowledge of collisional and radiative transition probabilities. A pumping model, which can satisfactorily explain the radio observations of some interstellar OH clouds, will be discussed [fr
Efficient production of long-lived ultracold Sr2 molecules
Ciamei, Alessio; Bayerle, Alex; Chen, Chun-Chia; Pasquiou, Benjamin; Schreck, Florian
2017-07-01
We associate Sr atom pairs on sites of a Mott insulator optically and coherently into weakly bound ground-state molecules, achieving an efficiency above 80%. This efficiency is 2.5 times higher than in our previous work [S. Stellmer, B. Pasquiou, R. Grimm, and F. Schreck, Phys. Rev. Lett. 109, 115302 (2012), 10.1103/PhysRevLett.109.115302] and obtained through two improvements. First, the lifetime of the molecules is increased beyond one minute by using an optical lattice wavelength that is further detuned from molecular transitions. Second, we compensate undesired dynamic light shifts that occur during the stimulated Raman adiabatic passage (STIRAP) used for molecule association. We also characterize and model STIRAP, providing insights into its limitations. Our work shows that significant molecule association efficiencies can be achieved even for atomic species or mixtures that lack Feshbach resonances suitable for magnetoassociation.
Raman Spectroscopic Studies of Methane-Ethane Mixtures as a Function of Pressure
Hansen, Susanne Brunsgaard; Berg, Rolf W.; Stenby, Erling Halfdan
2001-01-01
Raman spectra of methane and methane-ethane mixtures (100, 85, and 49 mole % CH4) have been obtained as a function of pressure in the pressure range 0.1 to 15.3 MPaA (MPa absolute). For these mixtures methane nu (1) (symmetric C-H stretching) band positions are given as a function of pressure......; for pure methane they are in agreement with previous results. The new data on the methane nu (1) band position of ethane-containing mixtures clearly depend on the kind of molecules surrounding the vibrating methane molecule. The nu (1) band position decreases with increasing pressure; the stronger...... the dependency, the higher the content of ethane. The ethane nu (1) band position in the two mixtures showed the same kind of dependency, A qualitative explanation for this behavior is attempted, relating it to changes in van der Waals-type interactions on pressure....
Tuey, R. C.
1972-01-01
Computer solutions of linear programming problems are outlined. Information covers vector spaces, convex sets, and matrix algebra elements for solving simultaneous linear equations. Dual problems, reduced cost analysis, ranges, and error analysis are illustrated.
Phase space structure of triatomic molecules
Lu, Z.; Kellman, M.E.
1997-01-01
The bifurcation structure is investigated for a Hamiltonian for the three coupled nonlinear vibrations of a highly excited triatomic molecule. The starting point is a quantum Hamiltonian used to fit experimental spectra. This Hamiltonian includes 1:1 Darling endash Dennison resonance coupling between the stretches, and 2:1 Fermi resonance coupling between the stretches and bend. A classical Hamiltonian is obtained using the Heisenberg correspondence principle. Surfaces of section show a pronounced degree of chaos at high energies, with a mixture of chaotic and regular dynamics. The large-scale bifurcation structure is found semianalytically, without recourse to numerical solution of Hamilton close-quote s equations, by taking advantage of the fact that the spectroscopic Hamiltonian has a conserved polyad quantum number, corresponding to an approximate constant of the motion of the molecule. Bifurcation diagrams are analyzed for a number of molecules including H 2 O, D 2 O, NO 2 , ClO 2 , O 3 , and H 2 S. copyright 1997 American Institute of Physics
Peterson, David; Stofleth, Jerome H.; Saul, Venner W.
2017-07-11
Linear shaped charges are described herein. In a general embodiment, the linear shaped charge has an explosive with an elongated arrowhead-shaped profile. The linear shaped charge also has and an elongated v-shaped liner that is inset into a recess of the explosive. Another linear shaped charge includes an explosive that is shaped as a star-shaped prism. Liners are inset into crevices of the explosive, where the explosive acts as a tamper.
Classifying Linear Canonical Relations
Lorand, Jonathan
2015-01-01
In this Master's thesis, we consider the problem of classifying, up to conjugation by linear symplectomorphisms, linear canonical relations (lagrangian correspondences) from a finite-dimensional symplectic vector space to itself. We give an elementary introduction to the theory of linear canonical relations and present partial results toward the classification problem. This exposition should be accessible to undergraduate students with a basic familiarity with linear algebra.
Doneddu, F.
1982-01-01
Starting from the modelization of gaseous flow in a porous medium (flow in a capillary), we generalize the law of enrichment in an infinite cylindrical capillary, established for an isotropic linear mixture, to a multicomponent mixture. A generalization is given of the notion of separation yields and characteristic pressure classically used for separations of isotropic linear mixtures. We present formulas for diagonalizing the diffusion operator, modelization of a multistage, gaseous diffusion cascade and comparison with the experimental results of a drain cascade (N 2 -SF 6 -UF 6 mixture). [fr
Lawson, C. L.; Krogh, F. T.; Gold, S. S.; Kincaid, D. R.; Sullivan, J.; Williams, E.; Hanson, R. J.; Haskell, K.; Dongarra, J.; Moler, C. B.
1982-01-01
The Basic Linear Algebra Subprograms (BLAS) library is a collection of 38 FORTRAN-callable routines for performing basic operations of numerical linear algebra. BLAS library is portable and efficient source of basic operations for designers of programs involving linear algebriac computations. BLAS library is supplied in portable FORTRAN and Assembler code versions for IBM 370, UNIVAC 1100 and CDC 6000 series computers.
Nonparametric e-Mixture Estimation.
Takano, Ken; Hino, Hideitsu; Akaho, Shotaro; Murata, Noboru
2016-12-01
This study considers the common situation in data analysis when there are few observations of the distribution of interest or the target distribution, while abundant observations are available from auxiliary distributions. In this situation, it is natural to compensate for the lack of data from the target distribution by using data sets from these auxiliary distributions-in other words, approximating the target distribution in a subspace spanned by a set of auxiliary distributions. Mixture modeling is one of the simplest ways to integrate information from the target and auxiliary distributions in order to express the target distribution as accurately as possible. There are two typical mixtures in the context of information geometry: the [Formula: see text]- and [Formula: see text]-mixtures. The [Formula: see text]-mixture is applied in a variety of research fields because of the presence of the well-known expectation-maximazation algorithm for parameter estimation, whereas the [Formula: see text]-mixture is rarely used because of its difficulty of estimation, particularly for nonparametric models. The [Formula: see text]-mixture, however, is a well-tempered distribution that satisfies the principle of maximum entropy. To model a target distribution with scarce observations accurately, this letter proposes a novel framework for a nonparametric modeling of the [Formula: see text]-mixture and a geometrically inspired estimation algorithm. As numerical examples of the proposed framework, a transfer learning setup is considered. The experimental results show that this framework works well for three types of synthetic data sets, as well as an EEG real-world data set.
Refractometry for quality control of anesthetic drug mixtures.
Stabenow, Jennifer M; Maske, Mindy L; Vogler, George A
2006-07-01
Injectable anesthetic drugs used in rodents are often mixed and further diluted to increase the convenience and accuracy of dosing. We evaluated clinical refractometry as a simple and rapid method of quality control and mixing error detection of rodent anesthetic or analgesic mixtures. Dilutions of ketamine, xylazine, acepromazine, and buprenorphine were prepared with reagent-grade water to produce at least 4 concentration levels. The refraction of each concentration then was measured with a clinical refractometer and plotted against the percentage of stock concentration. The resulting graphs were linear and could be used to determine the concentration of single-drug dilutions or to predict the refraction of drug mixtures. We conclude that refractometry can be used to assess the concentration of dilutions of single drugs and can verify the mixing accuracy of drug combinations when the components of the mixture are known and fall within the detection range of the instrument.
Nanospiral Formation by Droplet Drying: One Molecule at a Time
Wan Lei
2011-01-01
Full Text Available Abstract We have created nanospirals by self-assembly during droplet evaporation. The nanospirals, 60–70 nm in diameter, formed when solvent mixtures of methanol and m-cresol were used. In contrast, spin coating using only methanol as the solvent produced epitaxial films of stripe nanopatterns and using only m-cresol disordered structure. Due to the disparity in vapor pressure between the two solvents, droplets of m-cresol solution remaining on the substrate serve as templates for the self-assembly of carboxylic acid molecules, which in turn allows the visualization of solution droplet evaporation one molecule at a time.
About the correlation between atomic charge fluctuations in a molecule
Pitanga, P.; Giambiagi, M.S. de; Giambiagi, M.
1987-01-01
In this note, the features of the correlation between the electronic charge fluctuations of a pair of atoms within a molecule are analised. Through Schwarz's inequality for random operators in the Hilbert space, the softness of an atom in a molecule is related to its valence and to the softness of the other atoms. It is concluded that in the general case this correlation (from which in turn stems the chemical bond) in non-linear. (author) [pt
Kogelman, Lisette; Trabzuni, Daniah; Bonder, Marc Jan
effects of the interactions between tissues and probes using BLUP (Best Linear Unbiased Prediction) linear models correcting for gender, which were subsequently used in a finite mixture model to detect DE genes in each tissue. This approach evades the multiple-testing problem and is able to detect...
Quark chemistry: charmonium molecules
De Rujula, A.; Jaffe, R.L.
1977-01-01
The theoretical and experimental evidence for two quark-two antiquark hadrons is reviewed. Concentration is placed on predictions for S-wave ''charmonium molecules,'' built of a c anti c charmonium pair and a light quark-antiquark pair. Their spectrum and quantum numbers are predicted and an estimate of their decay couplings and their prediction in monochromatic pion decays from charmonium resonances produced in e + e - -annihilation is given. Some S-wave charmonium resonances should be detectable in these decays, but typical branching ratios are only at the 1% level. 19 references
M. Moradi
2007-06-01
Full Text Available In this paper, a uniform classical fluid mixture comprising ellipsoidal molecules is studied. This mixture is composed of two types of ellipsoidal molecules interacting through the Gay-Berne potential with different sizes at temperature T. For this system, the Ornstein-Zernike equation using the Percus-Yevick closure relation is solved. Then the direct correlation function, pair correlation function and the pressure of the fluid at temperature T are calculated. The obtained results are in agreement with the previous theories and the results of molecular dynamic computer simulation.
Quantum Monte Carlo for vibrating molecules
Brown, W.R.; Lawrence Berkeley National Lab., CA
1996-08-01
Quantum Monte Carlo (QMC) has successfully computed the total electronic energies of atoms and molecules. The main goal of this work is to use correlation function quantum Monte Carlo (CFQMC) to compute the vibrational state energies of molecules given a potential energy surface (PES). In CFQMC, an ensemble of random walkers simulate the diffusion and branching processes of the imaginary-time time dependent Schroedinger equation in order to evaluate the matrix elements. The program QMCVIB was written to perform multi-state VMC and CFQMC calculations and employed for several calculations of the H 2 O and C 3 vibrational states, using 7 PES's, 3 trial wavefunction forms, two methods of non-linear basis function parameter optimization, and on both serial and parallel computers. In order to construct accurate trial wavefunctions different wavefunctions forms were required for H 2 O and C 3 . In order to construct accurate trial wavefunctions for C 3 , the non-linear parameters were optimized with respect to the sum of the energies of several low-lying vibrational states. In order to stabilize the statistical error estimates for C 3 the Monte Carlo data was collected into blocks. Accurate vibrational state energies were computed using both serial and parallel QMCVIB programs. Comparison of vibrational state energies computed from the three C 3 PES's suggested that a non-linear equilibrium geometry PES is the most accurate and that discrete potential representations may be used to conveniently determine vibrational state energies
A new hybrid double divisor ratio spectra method for the analysis of ternary mixtures
Youssef, Rasha M.; Maher, Hadir M.
2008-10-01
A new spectrophotometric method was developed for the simultaneous determination of ternary mixtures, without prior separation steps. This method is based on convolution of the double divisor ratio spectra, obtained by dividing the absorption spectrum of the ternary mixture by a standard spectrum of two of the three compounds in the mixture, using combined trigonometric Fourier functions. The magnitude of the Fourier function coefficients, at either maximum or minimum points, is related to the concentration of each drug in the mixture. The mathematical explanation of the procedure is illustrated. The method was applied for the assay of a model mixture consisting of isoniazid (ISN), rifampicin (RIF) and pyrazinamide (PYZ) in synthetic mixtures, commercial tablets and human urine samples. The developed method was compared with the double divisor ratio spectra derivative method (DDRD) and derivative ratio spectra-zero-crossing method (DRSZ). Linearity, validation, accuracy, precision, limits of detection, limits of quantitation, and other aspects of analytical validation are included in the text.
Ultra-cold molecule production
Ramirez-Serrano, Jamie; Chandler, David W.; Strecker, Kevin; Rahn, Larry A.
2005-01-01
The production of Ultra-cold molecules is a goal of many laboratories through out the world. Here we are pursuing a unique technique that utilizes the kinematics of atomic and molecular collisions to achieve the goal of producing substantial numbers of sub Kelvin molecules confined in a trap. Here a trap is defined as an apparatus that spatially localizes, in a known location in the laboratory, a sample of molecules whose temperature is below one degree absolute Kelvin. Further, the storage time for the molecules must be sufficient to measure and possibly further cool the molecules. We utilize a technique unique to Sandia to form cold molecules from near mass degenerate collisions between atoms and molecules. This report describes the progress we have made using this novel technique and the further progress towards trapping molecules we have cooled
Measurement of linear attenuation coefficient of different materials
Ali, M. M.
2013-07-01
In this research we study the linear attenuation coefficient from the materials concrete, brick, mixture concrete and iron. In the secondary standard dosimetry laboratory in Atomic Energy from different distance by use Cs-137 sours, chamber farmer 2675 A-600 cc-S/N 0511, and electrometer 2670 A-S/N 114. Found the value of linear attenuation coefficient of concert in the range 0.167 cm -1 , the brick in the range 0.063 -1 and mixture concrete and iron in the range 0.253cm -1 .(Author)
Mixtures of skewed Kalman filters
Kim, Hyoungmoon
2014-01-01
Normal state-space models are prevalent, but to increase the applicability of the Kalman filter, we propose mixtures of skewed, and extended skewed, Kalman filters. To do so, the closed skew-normal distribution is extended to a scale mixture class of closed skew-normal distributions. Some basic properties are derived and a class of closed skew. t distributions is obtained. Our suggested family of distributions is skewed and has heavy tails too, so it is appropriate for robust analysis. Our proposed special sequential Monte Carlo methods use a random mixture of the closed skew-normal distributions to approximate a target distribution. Hence it is possible to handle skewed and heavy tailed data simultaneously. These methods are illustrated with numerical experiments. © 2013 Elsevier Inc.
Preparation of conducting solid mixtures
Spokas, J.J.
1978-01-01
The application of conducting plastic mixtures to the fundamental problem of radiation dosimetry is briefly reviewed. A particular approach to achieving formulations with the necessary characteristics is described. A number of successful mixtures are defined for a number of different specific dosimetry situations. To obtain high quality stable materials requires intense blending and working of the materials at elevated temperatures. One machine that succeeds in this task is the Shonka plastics mixer-extruder. The Shonka mixer is described in complete detail. The procedures used in preparing representative formulations with this device are presented. A number of properties of successful conducting mixtures so prepared are summarized. The conditions required for molding such material are given. Several special welding methods for specific application with these formulations have been devised and are described
Bayesian Kernel Mixtures for Counts.
Canale, Antonio; Dunson, David B
2011-12-01
Although Bayesian nonparametric mixture models for continuous data are well developed, there is a limited literature on related approaches for count data. A common strategy is to use a mixture of Poissons, which unfortunately is quite restrictive in not accounting for distributions having variance less than the mean. Other approaches include mixing multinomials, which requires finite support, and using a Dirichlet process prior with a Poisson base measure, which does not allow smooth deviations from the Poisson. As a broad class of alternative models, we propose to use nonparametric mixtures of rounded continuous kernels. An efficient Gibbs sampler is developed for posterior computation, and a simulation study is performed to assess performance. Focusing on the rounded Gaussian case, we generalize the modeling framework to account for multivariate count data, joint modeling with continuous and categorical variables, and other complications. The methods are illustrated through applications to a developmental toxicity study and marketing data. This article has supplementary material online.
Toxicology of Chemical Mixtures: A Review of Mixtures Assessment
Bjarnason, Stephen
2004-01-01
.... Recent advances in disciplines such as genomics, proteomics, metabonomics and physiologically-based pharmacokinetic modeling should assist in the hazard assessment of complex chemical mixtures. However, the process of regulatory assessment of these types of exposures will remain both complex and difficult.
Passing Current through Touching Molecules
Schull, G.; Frederiksen, Thomas; Brandbyge, Mads
2009-01-01
The charge flow from a single C-60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While the contact conductance of a single molecule between two...
Non linear system become linear system
Petre Bucur
2007-01-01
Full Text Available The present paper refers to the theory and the practice of the systems regarding non-linear systems and their applications. We aimed the integration of these systems to elaborate their response as well as to highlight some outstanding features.
Linear motor coil assembly and linear motor
2009-01-01
An ironless linear motor (5) comprising a magnet track (53) and a coil assembly (50) operating in cooperation with said magnet track (53) and having a plurality of concentrated multi-turn coils (31 a-f, 41 a-d, 51 a-k), wherein the end windings (31E) of the coils (31 a-f, 41 a-e) are substantially
VISCOSITY OF BINARY NON-ELECTROLYTE LIQUID MIXTURES: PREDICTION AND CORRELATION
Mirjana Lj. Kijevčanin
2008-11-01
Full Text Available The viscosity of 31 binary liquid mixtures containing diverse groups of organic compounds, determined at atmospheric pressure: alcohols, alkanes (cyclo and aliphatic, esters, aromatics, ketones etc., were calculated using two different approaches, correlative (with Teja-Rice and McAllister models and predictive by group contribution models (UNIFAC-VISCO, ASOG-VISCO and Grunberg-Nissan. The obtained results were analysed in terms of the applied approach and model, the structure of the investigated mixtures, the nature of components of the mixtures and the influence of alkyl chain length of the alcohol molecule.
Monte Carlo simulation of star/linear and star/star blends with chemically identical monomers
Theodorakis, P E [Department of Materials Science and Engineering, University of Ioannina, 45110 Ioannina (Greece); Avgeropoulos, A [Department of Materials Science and Engineering, University of Ioannina, 45110 Ioannina (Greece); Freire, J J [Departamento de Ciencias y Tecnicas FisicoquImicas, Universidad Nacional de Educacion a Distancia, Facultad de Ciencias, Senda del Rey 9, 28040 Madrid (Spain); Kosmas, M [Department of Chemistry, University of Ioannina, 45110 Ioannina (Greece); Vlahos, C [Department of Chemistry, University of Ioannina, 45110 Ioannina (Greece)
2007-11-21
The effects of chain size and architectural asymmetry on the miscibility of blends with chemically identical monomers, differing only in their molecular weight and architecture, are studied via Monte Carlo simulation by using the bond fluctuation model. Namely, we consider blends composed of linear/linear, star/linear and star/star chains. We found that linear/linear blends are more miscible than the corresponding star/star mixtures. In star/linear blends, the increase in the volume fraction of the star chains increases the miscibility. For both star/linear and star/star blends, the miscibility decreases with the increase in star functionality. When we increase the molecular weight of linear chains of star/linear mixtures the miscibility decreases. Our findings are compared with recent analytical and experimental results.
Monte Carlo simulation of star/linear and star/star blends with chemically identical monomers
Theodorakis, P. E.; Avgeropoulos, A.; Freire, J. J.; Kosmas, M.; Vlahos, C.
2007-11-01
The effects of chain size and architectural asymmetry on the miscibility of blends with chemically identical monomers, differing only in their molecular weight and architecture, are studied via Monte Carlo simulation by using the bond fluctuation model. Namely, we consider blends composed of linear/linear, star/linear and star/star chains. We found that linear/linear blends are more miscible than the corresponding star/star mixtures. In star/linear blends, the increase in the volume fraction of the star chains increases the miscibility. For both star/linear and star/star blends, the miscibility decreases with the increase in star functionality. When we increase the molecular weight of linear chains of star/linear mixtures the miscibility decreases. Our findings are compared with recent analytical and experimental results.
Monte Carlo simulation of star/linear and star/star blends with chemically identical monomers
Theodorakis, P E; Avgeropoulos, A; Freire, J J; Kosmas, M; Vlahos, C
2007-01-01
The effects of chain size and architectural asymmetry on the miscibility of blends with chemically identical monomers, differing only in their molecular weight and architecture, are studied via Monte Carlo simulation by using the bond fluctuation model. Namely, we consider blends composed of linear/linear, star/linear and star/star chains. We found that linear/linear blends are more miscible than the corresponding star/star mixtures. In star/linear blends, the increase in the volume fraction of the star chains increases the miscibility. For both star/linear and star/star blends, the miscibility decreases with the increase in star functionality. When we increase the molecular weight of linear chains of star/linear mixtures the miscibility decreases. Our findings are compared with recent analytical and experimental results
Solvation structures of lithium halides in methanol–water mixtures
Sarkar, Atanu; Dixit, Mayank Kumar; Tembe, B.L.
2015-01-01
Highlights: • Potentials of mean force for Li + -halides are calculated in methanol–water mixtures. • Stable CIP for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. • The Li + ion is preferentially solvated by methanol molecules. • The halide ions are preferentially solvated by water molecules. - Abstract: The potentials of mean force (PMFs) for the ion pairs, Li + −Cl − , Li + −Br − and Li + −I − have been calculated in five methanol–water compositions. The results obtained are verified by trailing the trajectories and calculating the ion pair distance residence times. Local structures around the ions are studied using the radial distribution functions, density profiles, orientational correlation functions, running coordination numbers and excess coordination numbers. The major change in PMF is observed as the methanol mole fraction (x methanol ) is changed from 1.0 to 0.75. The stable contact ion pair occurring for x methanol = 1.0 becomes unstable at and below x methanol = 0.75. The preferential solvation data show that the halide ions are always preferentially solvated by water molecules. Although the lithium ion is preferentially solvated by methanol molecules, there is significant affinity towards water molecules as well
Wiedemann, H.
1981-11-01
Since no linear colliders have been built yet it is difficult to know at what energy the linear cost scaling of linear colliders drops below the quadratic scaling of storage rings. There is, however, no doubt that a linear collider facility for a center of mass energy above say 500 GeV is significantly cheaper than an equivalent storage ring. In order to make the linear collider principle feasible at very high energies a number of problems have to be solved. There are two kinds of problems: one which is related to the feasibility of the principle and the other kind of problems is associated with minimizing the cost of constructing and operating such a facility. This lecture series describes the problems and possible solutions. Since the real test of a principle requires the construction of a prototype I will in the last chapter describe the SLC project at the Stanford Linear Accelerator Center.
Blyth, T S
2002-01-01
Basic Linear Algebra is a text for first year students leading from concrete examples to abstract theorems, via tutorial-type exercises. More exercises (of the kind a student may expect in examination papers) are grouped at the end of each section. The book covers the most important basics of any first course on linear algebra, explaining the algebra of matrices with applications to analytic geometry, systems of linear equations, difference equations and complex numbers. Linear equations are treated via Hermite normal forms which provides a successful and concrete explanation of the notion of linear independence. Another important highlight is the connection between linear mappings and matrices leading to the change of basis theorem which opens the door to the notion of similarity. This new and revised edition features additional exercises and coverage of Cramer's rule (omitted from the first edition). However, it is the new, extra chapter on computer assistance that will be of particular interest to readers:...
Wiedemann, H.
1981-11-01
Since no linear colliders have been built yet it is difficult to know at what energy the linear cost scaling of linear colliders drops below the quadratic scaling of storage rings. There is, however, no doubt that a linear collider facility for a center of mass energy above say 500 GeV is significantly cheaper than an equivalent storage ring. In order to make the linear collider principle feasible at very high energies a number of problems have to be solved. There are two kinds of problems: one which is related to the feasibility of the principle and the other kind of problems is associated with minimizing the cost of constructing and operating such a facility. This lecture series describes the problems and possible solutions. Since the real test of a principle requires the construction of a prototype I will in the last chapter describe the SLC project at the Stanford Linear Accelerator Center
Matrices and linear transformations
Cullen, Charles G
1990-01-01
""Comprehensive . . . an excellent introduction to the subject."" - Electronic Engineer's Design Magazine.This introductory textbook, aimed at sophomore- and junior-level undergraduates in mathematics, engineering, and the physical sciences, offers a smooth, in-depth treatment of linear algebra and matrix theory. The major objects of study are matrices over an arbitrary field. Contents include Matrices and Linear Systems; Vector Spaces; Determinants; Linear Transformations; Similarity: Part I and Part II; Polynomials and Polynomial Matrices; Matrix Analysis; and Numerical Methods. The first
Efficient Non Linear Loudspeakers
Petersen, Bo R.; Agerkvist, Finn T.
2006-01-01
Loudspeakers have traditionally been designed to be as linear as possible. However, as techniques for compensating non linearities are emerging, it becomes possible to use other design criteria. This paper present and examines a new idea for improving the efficiency of loudspeakers at high levels...... by changing the voice coil layout. This deliberate non-linear design has the benefit that a smaller amplifier can be used, which has the benefit of reducing system cost as well as reducing power consumption....
Thermally induced charge current through long molecules
Zimbovskaya, Natalya A.; Nitzan, Abraham
2018-01-01
In this work, we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We analyze dependences of thermocurrent on the bridge length in unbiased and biased systems operating within and beyond the linear response regime. It is shown that the length-dependent thermocurrent is controlled by the lineshape of electron transmission in the interval corresponding to the HOMO/LUMO transport channel. Also, it is demonstrated that electron interactions with molecular vibrations may significantly affect the length-dependent thermocurrent.
Lanthanide single molecule magnets
Tang, Jinkui; Zhang, Peng [Chinese Academy of Sciences, Changchun (China). Changchun Inst. of Applied Chemistry
2015-10-01
This book begins by providing basic information on single-molecule magnets (SMMs), covering the magnetism of lanthanide, the characterization and relaxation dynamics of SMMs and advanced means of studying lanthanide SMMs. It then systematically introduces lanthanide SMMs ranging from mononuclear and dinuclear to polynuclear complexes, classifying them and highlighting those SMMs with high barrier and blocking temperatures - an approach that provides some very valuable indicators for the structural features needed to optimize the contribution of an Ising type spin to a molecular magnet. The final chapter presents some of the newest developments in the lanthanide SMM field, such as the design of multifunctional and stimuli-responsive magnetic materials as well as the anchoring and organization of the SMMs on surfaces. In addition, the crystal structure and magnetic data are clearly presented with a wealth of illustrations in each chapter, helping newcomers and experts alike to better grasp ongoing trends and explore new directions.
Lanthanide single molecule magnets
Tang, Jinkui
2015-01-01
This book begins by providing basic information on single-molecule magnets (SMMs), covering the magnetism of lanthanide, the characterization and relaxation dynamics of SMMs, and advanced means of studying lanthanide SMMs. It then systematically introduces lanthanide SMMs ranging from mononuclear and dinuclear to polynuclear complexes, classifying them and highlighting those SMMs with high barrier and blocking temperatures – an approach that provides some very valuable indicators for the structural features needed to optimize the contribution of an Ising type spin to a molecular magnet. The final chapter presents some of the newest developments in the lanthanide SMM field, such as the design of multifunctional and stimuli-responsive magnetic materials as well as the anchoring and organization of the SMMs on surfaces. In addition, the crystal structure and magnetic data are clearly presented with a wealth of illustrations in each chapter, helping newcomers and experts alike to better grasp ongoing trends and...
Cryan, James
2010-01-26
SLAC has just unveiled the world's first X-ray laser, the LCLS. This machine produces pulses of X-rays that are ten billion times brighter than those from conventional sources. One of the goals of this machine is to make movies of chemical reactions, including reactions necessary for life and reactions that might power new energy technologies. This public lecture will show the first results from the LCLS. As a first target, we have chosen nitrogen gas, the main component of the air we breathe. Using the unprecedented power of the LCLS X-rays as a blasting torch, we have created new forms of this molecule and with unique electronic arrangements. Please share with us the first insights from this new technology.
Thermal mixtures in stochastic mechanics
Guerra, F [Rome Univ. (Italy). Ist. di Matematica; Loffredo, M I [Salerno Univ. (Italy). Ist. di Fisica
1981-01-17
Stochastic mechanics is extended to systems in thermal equilibrium. The resulting stochastic processes are mixtures of Nelson processes. Their Markov property is investigated in some simple cases. It is found that in order to inforce Markov property the algebra of observable associated to the present must be suitably enlarged.
Characterization of bioactive mixtures oligogalacturonidos
Mederos Torres, Yuliem; Hormaza Montenegro, Josefa; Reynaldo Escobar, Ines; Montesino Sequi, Raquel
2011-01-01
Oligogalacturonides are pectic oligosaccharides composed of lineal chains of D-galacturonic acid, linked by α (1-4) glycosidic linkage. Oligogalacturonides' mixtures are obtained by enzymatic hydrolysis of pectins of diverse vegetal species. These oligosaccharides unchain a diverse biological activity in plants, which depends mainly on their polymerization degrees. The National Institute of Agricultural Science has a patent technology at national scale that lets to obtain a mixture of oligogalacturonides with different polymerization degree. In this work is presented the characterization of oligogalacturonides by spectrophotometric analysis attending to their uronic acids, reductor sugars, and neutral sugars content. Also the chromatographic profile of samples in study is obtained, using the derivatization with 2-aminobenzamide label and the separation by high pH anion exchange chromatography. It is achieved the separation of at least eight galacturonic acid oligomers with a variable degree of polymerization. On the other hand, the analysis by Fourier transform-infrared spectroscopy (FT-IR) showed that mixtures were composed by galacturonic acid salts. Results indicated that starting from two pectic acids with different characteristics, mixtures of oligogalacturonides of similar chemical composition could be obtained, but they differ in the proportion that they are presented
Ecological Assembly of Chemical Mixtures
Human-environment interactions have a significant role in the formation of chemical mixtures in the environment and by extension in human tissues and fluids. These interactions, which include decisions to purchase and use products containing chemicals as well as behaviors and act...
Faraway, Julian J
2014-01-01
A Hands-On Way to Learning Data AnalysisPart of the core of statistics, linear models are used to make predictions and explain the relationship between the response and the predictors. Understanding linear models is crucial to a broader competence in the practice of statistics. Linear Models with R, Second Edition explains how to use linear models in physical science, engineering, social science, and business applications. The book incorporates several improvements that reflect how the world of R has greatly expanded since the publication of the first edition.New to the Second EditionReorganiz
Carr, Joseph
1996-01-01
The linear IC market is large and growing, as is the demand for well trained technicians and engineers who understand how these devices work and how to apply them. Linear Integrated Circuits provides in-depth coverage of the devices and their operation, but not at the expense of practical applications in which linear devices figure prominently. This book is written for a wide readership from FE and first degree students, to hobbyists and professionals.Chapter 1 offers a general introduction that will provide students with the foundations of linear IC technology. From chapter 2 onwa
Fault tolerant linear actuator
Tesar, Delbert
2004-09-14
In varying embodiments, the fault tolerant linear actuator of the present invention is a new and improved linear actuator with fault tolerance and positional control that may incorporate velocity summing, force summing, or a combination of the two. In one embodiment, the invention offers a velocity summing arrangement with a differential gear between two prime movers driving a cage, which then drives a linear spindle screw transmission. Other embodiments feature two prime movers driving separate linear spindle screw transmissions, one internal and one external, in a totally concentric and compact integrated module.
Superconducting linear accelerator cryostat
Ben-Zvi, I.; Elkonin, B.V.; Sokolowski, J.S.
1984-01-01
A large vertical cryostat for a superconducting linear accelerator using quarter wave resonators has been developed. The essential technical details, operational experience and performance are described. (author)
Magnetic field modification of ultracold molecule-molecule collisions
Tscherbul, T V; Suleimanov, Yu V; Aquilanti, V; Krems, R V
2009-01-01
We present an accurate quantum mechanical study of molecule-molecule collisions in the presence of a magnetic field. The work focuses on the analysis of elastic scattering and spin relaxation in collisions of O 2 ( 3 Σ g - ) molecules at cold (∼0.1 K) and ultracold (∼10 -6 K) temperatures. Our calculations show that magnetic spin relaxation in molecule-molecule collisions is extremely efficient except at magnetic fields below 1 mT. The rate constant for spin relaxation at T=0.1 K and a magnetic field of 0.1 T is found to be as large as 6.1x10 -11 cm -3 s -1 . The magnetic field dependence of elastic and inelastic scattering cross sections at ultracold temperatures is dominated by a manifold of Feshbach resonances with the density of ∼100 resonances per Tesla for collisions of molecules in the absolute ground state. This suggests that the scattering length of ultracold molecules in the absolute ground state can be effectively tuned in a very wide range of magnetic fields. Our calculations demonstrate that the number and properties of the magnetic Feshbach resonances are dramatically different for molecules in the absolute ground and excited spin states. The density of Feshbach resonances for molecule-molecule scattering in the low-field-seeking Zeeman state is reduced by a factor of 10.
Patten, B.C.
1983-04-01
Two issues concerning linearity or nonlinearity of natural systems are considered. Each is related to one of the two alternative defining properties of linear systems, superposition and decomposition. Superposition exists when a linear combination of inputs to a system results in the same linear combination of outputs that individually correspond to the original inputs. To demonstrate this property it is necessary that all initial states and inputs of the system which impinge on the output in question be included in the linear combination manipulation. As this is difficult or impossible to do with real systems of any complexity, nature appears nonlinear even though it may be linear. A linear system that displays nonlinear behavior for this reason is termed pseudononlinear. The decomposition property exists when the dynamic response of a system can be partitioned into an input-free portion due to state plus a state-free portion due to input. This is a characteristic of all linear systems, but not of nonlinear systems. Without the decomposition property, it is not possible to distinguish which portions of a system's behavior are due to innate characteristics (self) vs. outside conditions (environment), which is an important class of questions in biology and ecology. Some philosophical aspects of these findings are then considered. It is suggested that those ecologists who hold to the view that organisms and their environments are separate entities are in effect embracing a linear view of nature, even though their belief systems and mathematical models tend to be nonlinear. On the other hand, those who consider that organism-environment complex forms a single inseparable unit are implictly involved in non-linear thought, which may be in conflict with the linear modes and models that some of them use. The need to rectify these ambivalences on the part of both groups is indicated.
Thermodynamics of organic mixtures containing amines. VIII. Systems with quinoline
Gonzalez, Juan Antonio [G.E.T.E.F., Grupo Especializado en Termodinamica de Equilibrio entre Fases, Departamento de Fisica Aplicada, Facultad de Ciencias, Universidad de Valladolid, E-47071 Valladolid (Spain)], E-mail: jagl@termo.uva.es; Domanska, Urszula; Zawadzki, Maciej [Physical Chemistry Division, Faculty of Chemistry, Warsaw University of Technology, 00-664 Warsaw (Poland)
2008-08-15
(Solid + liquid) equilibrium temperatures for mixtures containing quinoline and 1-dodecanol, 1-hexadecanol, or 1-octadecanol have been measured using a dynamic method. (Quinoline + benzene, +alkane, or +1-alkanol) systems were investigated using DISQUAC. The corresponding interaction parameters are reported. The model yields a good representation of molar excess Gibbs free energies, G{sup E}, molar excess enthalpies, H{sup E}, and of the (solid + liquid) equilibria, SLE. Interactional and structural effects were analysed comparing H{sup E} and the molar excess internal energy at constant volume, U{sub V}{sup E}. It was encountered that structural effects are very important in systems involving alkanes or 1-alkanols. Interactions between amine molecules are stronger in mixtures with quinoline than in those containing pyridine, which was ascribed to the higher polarizability of quinoline.
Study of different herbicide molecules for the control of durum wheat weed
Michele Perniola
2008-07-01
Full Text Available In order to enhance the chances to rotate the herbicide molecules, the effectiveness of a new molecule, pinoxaden, was tested, comparing it with other herbicides used in wheat weed control. The trial was carried out comparing the following herbicide mixtures: 1 no weed control treatment; 2 Tribenuron Methyl (TM; 3 Clodinafop (C; 4 Tribenuron Methyl + Clodinafop (TM+C; 5 Pinoxaden + clodinafop + propargile (PCP; 6 Pinoxaden + clodinafop + propargile + Triasulfuron (PCP+T; 7 Pinoxaden + clodinafop + propargile + absolute Ioxinil and Mecoprop (PCP+IM. The new PCP+T herbicides mixture didn’t differ statistically from the traditional TMC treatment in terms of effectiveness, but the agronomic result of the new mixture was totally satisfactory, even taking into account that the marketing of this mixture is not aimed to compete with other existing herbicides but to widen the chance to rotate active principles in time and space, in order to control the onset of resistance phenomena.
Study of different herbicide molecules for the control of durum wheat weed
Michele Perniola
Full Text Available In order to enhance the chances to rotate the herbicide molecules, the effectiveness of a new molecule, pinoxaden, was tested, comparing it with other herbicides used in wheat weed control. The trial was carried out comparing the following herbicide mixtures: 1 no weed control treatment; 2 Tribenuron Methyl (TM; 3 Clodinafop (C; 4 Tribenuron Methyl + Clodinafop (TM+C; 5 Pinoxaden + clodinafop + propargile (PCP; 6 Pinoxaden + clodinafop + propargile + Triasulfuron (PCP+T; 7 Pinoxaden + clodinafop + propargile + absolute Ioxinil and Mecoprop (PCP+IM. The new PCP+T herbicides mixture didn’t differ statistically from the traditional TMC treatment in terms of effectiveness, but the agronomic result of the new mixture was totally satisfactory, even taking into account that the marketing of this mixture is not aimed to compete with other existing herbicides but to widen the chance to rotate active principles in time and space, in order to control the onset of resistance phenomena.
Study of different herbicide molecules for the control of durum wheat weed
Vittorio Filì
2011-02-01
Full Text Available In order to enhance the chances to rotate the herbicide molecules, the effectiveness of a new molecule, pinoxaden, was tested, comparing it with other herbicides used in wheat weed control. The trial was carried out comparing the following herbicide mixtures: 1 no weed control treatment; 2 Tribenuron Methyl (TM; 3 Clodinafop (C; 4 Tribenuron Methyl + Clodinafop (TM+C; 5 Pinoxaden + clodinafop + propargile (PCP; 6 Pinoxaden + clodinafop + propargile + Triasulfuron (PCP+T; 7 Pinoxaden + clodinafop + propargile + absolute Ioxinil and Mecoprop (PCP+IM. The new PCP+T herbicides mixture didn’t differ statistically from the traditional TMC treatment in terms of effectiveness, but the agronomic result of the new mixture was totally satisfactory, even taking into account that the marketing of this mixture is not aimed to compete with other existing herbicides but to widen the chance to rotate active principles in time and space, in order to control the onset of resistance phenomena.
Kantsyrev, V. L.; Schultz, K. A.; Shlyaptseva, V. V.; Safronova, A. S.; Cooper, M. C.; Shrestha, I. K.; Petkov, E. E.; Stafford, A.; Moschella, J. J.; Schmidt-Petersen, M. T.; Butcher, C. J.; Kemp, G. E.; Andrews, S. D.; Fournier, K. B.
2016-10-01
The study of laser-generated debris-free x-ray sources in an underdense plasma produced in a high-density linear gas-puff jet was carried out at the LLNL Titan laser (2 ω, 45 J, sub-ps) with an intensity in the 10 um focal spot of 7 x 1019 W/cm2. A linear nozzle with a fast valve was used for the generation of a clusters/gas jet. X-ray diagnostics for the spectral region of 0.7 - 9 keV include: two spectrometers and pinhole cameras, and 3 groups of fast filtered detectors. Electron beams were measured with the EPPS magnetic spectrometer (>1 MeV) and Faraday cups (>72 keV). Spectralon/spectrometer devices were also used to measure absorption of laser radiation in the jets. New results were obtained on: anisotropic generation of x-rays (laser to x-ray conversion coefficient was >1%) and characteristics of laser-generated electron beams; evolution of x-ray generation with the location of the laser focus in a cluster-gas jet, and observations of a strong x-ray flash in some focusing regimes. Non-LTE kinetic modeling was used to estimate plasma parameters. UNR work supported by the DTRA Basic Research Award # HDTRA1-13-1-0033. Work at LLNL was performed under the auspices of the U.S. DOE by LLNL under Contract DE-AC52-07NA27344.
Linear colliders - prospects 1985
Rees, J.
1985-06-01
We discuss the scaling laws of linear colliders and their consequences for accelerator design. We then report on the SLAC Linear Collider project and comment on experience gained on that project and its application to future colliders. 9 refs., 2 figs
Richter, B.
1985-01-01
A report is given on the goals and progress of the SLAC Linear Collider. The author discusses the status of the machine and the detectors and give an overview of the physics which can be done at this new facility. He also gives some ideas on how (and why) large linear colliders of the future should be built
Rogner, H.H.
1989-01-01
The submitted sections on linear programming are extracted from 'Theorie und Technik der Planung' (1978) by W. Blaas and P. Henseler and reformulated for presentation at the Workshop. They consider a brief introduction to the theory of linear programming and to some essential aspects of the SIMPLEX solution algorithm for the purposes of economic planning processes. 1 fig
Rowe, C.H.; Wilton, M.S. de.
1979-01-01
An improved recirculating electron beam linear accelerator of the racetrack type is described. The system comprises a beam path of four straight legs with four Pretzel bending magnets at the end of each leg to direct the beam into the next leg of the beam path. At least one of the beam path legs includes a linear accelerator. (UK)
Electron-excited molecule interactions
Christophorou, L.G.; Tennessee Univ., Knoxville, TN
1991-01-01
In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10 6 to 10 7 times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs
Evolution of linear chromosomes and multipartite genomes in yeast mitochondria
Valach, Matus; Farkas, Zoltan; Fricova, Dominika; Kovac, Jakub; Brejova, Brona; Vinar, Tomas; Pfeiffer, Ilona; Kucsera, Judit; Tomaska, Lubomir; Lang, B. Franz; Nosek, Jozef
2011-01-01
Mitochondrial genome diversity in closely related species provides an excellent platform for investigation of chromosome architecture and its evolution by means of comparative genomics. In this study, we determined the complete mitochondrial DNA sequences of eight Candida species and analyzed their molecular architectures. Our survey revealed a puzzling variability of genome architecture, including circular- and linear-mapping and multipartite linear forms. We propose that the arrangement of large inverted repeats identified in these genomes plays a crucial role in alterations of their molecular architectures. In specific arrangements, the inverted repeats appear to function as resolution elements, allowing genome conversion among different topologies, eventually leading to genome fragmentation into multiple linear DNA molecules. We suggest that molecular transactions generating linear mitochondrial DNA molecules with defined telomeric structures may parallel the evolutionary emergence of linear chromosomes and multipartite genomes in general and may provide clues for the origin of telomeres and pathways implicated in their maintenance. PMID:21266473
Semidefinite linear complementarity problems
Eckhardt, U.
1978-04-01
Semidefinite linear complementarity problems arise by discretization of variational inequalities describing e.g. elastic contact problems, free boundary value problems etc. In the present paper linear complementarity problems are introduced and the theory as well as the numerical treatment of them are described. In the special case of semidefinite linear complementarity problems a numerical method is presented which combines the advantages of elimination and iteration methods without suffering from their drawbacks. This new method has very attractive properties since it has a high degree of invariance with respect to the representation of the set of all feasible solutions of a linear complementarity problem by linear inequalities. By means of some practical applications the properties of the new method are demonstrated. (orig.) [de
Axler, Sheldon
2015-01-01
This best-selling textbook for a second course in linear algebra is aimed at undergrad math majors and graduate students. The novel approach taken here banishes determinants to the end of the book. The text focuses on the central goal of linear algebra: understanding the structure of linear operators on finite-dimensional vector spaces. The author has taken unusual care to motivate concepts and to simplify proofs. A variety of interesting exercises in each chapter helps students understand and manipulate the objects of linear algebra. The third edition contains major improvements and revisions throughout the book. More than 300 new exercises have been added since the previous edition. Many new examples have been added to illustrate the key ideas of linear algebra. New topics covered in the book include product spaces, quotient spaces, and dual spaces. Beautiful new formatting creates pages with an unusually pleasant appearance in both print and electronic versions. No prerequisites are assumed other than the ...
Organic Molecules in Meteorites
Martins, Zita
2015-08-01
Carbonaceous meteorites are primitive samples from the asteroid belt, containing 3-5wt% organic carbon. The exogenous delivery of organic matter by carbonaceous meteorites may have contributed to the organic inventory of the early Earth. The majority (>70%) of the meteoritic organic material consist of insoluble organic matter (IOM) [1]. The remaining meteoritic organic material (meteorites contain soluble organic molecules with different abundances and distributions, which may reflect the extension of aqueous alteration or thermal metamorphism on the meteorite parent bodies. Extensive aqueous alteration on the meteorite parent body may result on 1) the decomposition of α-amino acids [5, 6]; 2) synthesis of β- and γ-amino acids [2, 6-9]; 3) higher relative abundances of alkylated polycyclic aromatic hydrocarbons (PAHs) [6, 10]; and 4) higher L-enantiomer excess (Lee) value of isovaline [6, 11, 12].The soluble organic content of carbonaceous meteorites may also have a contribution from Fischer-Tropsch/Haber-Bosch type gas-grain reactions after the meteorite parent body cooled to lower temperatures [13, 14].The analysis of the abundances and distribution of the organic molecules present in meteorites helps to determine the physical and chemical conditions of the early solar system, and the prebiotic organic compounds available on the early Earth.[1] Cody and Alexander (2005) GCA 69, 1085. [2] Cronin and Chang (1993) in: The Chemistry of Life’s Origin. pp. 209-258. [3] Martins and Sephton (2009) in: Amino acids, peptides and proteins in organic chemistry. pp. 1-42. [4] Martins (2011) Elements 7, 35. [5] Botta et al. (2007) MAPS 42, 81. [6] Martins et al. (2015) MAPS, in press. [7] Cooper and Cronin (1995) GCA 59, 1003. [8] Glavin et al. (2006) MAPS. 41, 889. [9] Glavin et al. (2011) MAPS 45, 1948. [10] Elsila et al. (2005) GCA 5, 1349. [11] Glavin and Dworkin (2009) PNAS 106, 5487. [12] Pizzarello et al. (2003) GCA 67, 1589. [13] Chan et al. (2012) MAPS. 47, 1502
Handbook on linear motor application
1988-10-01
This book guides the application for Linear motor. It lists classification and speciality of Linear Motor, terms of linear-induction motor, principle of the Motor, types on one-side linear-induction motor, bilateral linear-induction motor, linear-DC Motor on basic of the motor, linear-DC Motor for moving-coil type, linear-DC motor for permanent-magnet moving type, linear-DC motor for electricity non-utility type, linear-pulse motor for variable motor, linear-pulse motor for permanent magneto type, linear-vibration actuator, linear-vibration actuator for moving-coil type, linear synchronous motor, linear electromagnetic motor, linear electromagnetic solenoid, technical organization and magnetic levitation and linear motor and sensor.
Carbon Monoxide: An Essential Signalling Molecule
Mann, Brian E.
Carbon monoxide (CO), like nitric oxide (NO), is an essential signalling molecule in humans. It is active in the cardiovascular system as a vasodilator. In addition, CO possesses anti-inflammatory, anti-apoptotic and anti-proliferative properties and protects tissues from hypoxia and reperfusion injury. Some of its applications in animal models include suppression of organ graft rejection and safeguarding the heart during reperfusion after cardiopulmonary bypass surgery. CO also suppresses arteriosclerotic lesions following angioplasty, reverses established pulmonary hypertension and mitigates the development of post-operative ileus in the murine small intestine and the development of cerebral malaria in mice as well as graft-induced intimal hyperplasia in pigs. There have been several clinical trials using air-CO mixtures for the treatment of lung-, heart-, kidney- and abdominal-related diseases. This review examines the research involving the development of classes of compounds (with particular emphasis on metal carbonyls) that release CO, which could be used in clinically relevant conditions. The review is drawn not only from published papers in the chemical literature but also from the extensive biological literature and patents on CO-releasing molecules (CO-RMs).
Mechanical response of collagen molecule under hydrostatic compression
Saini, Karanvir; Kumar, Navin
2015-01-01
Proteins like collagen are the basic building blocks of various body tissues (soft and hard). Collagen molecules find their presence in the skeletal system of the body where they bear mechanical loads from different directions, either individually or along with hydroxy-apatite crystals. Therefore, it is very important to understand the mechanical behavior of the collagen molecule which is subjected to multi-axial state of loading. The estimation of strains of collagen molecule along different directions resulting from the changes in hydrostatic pressure magnitude, can provide us new insights into its mechanical behavior. In the present work, full atomistic simulations have been used to study global (volumetric) as well as local (along different directions) mechanical properties of the hydrated collagen molecule which is subjected to different hydrostatic pressure magnitudes. To estimate the local mechanical properties, the strains of collagen molecule along its longitudinal and transverse directions have been acquired at different hydrostatic pressure magnitudes. In spite of non-homogeneous distribution of atoms within the collagen molecule, the calculated values of local mechanical properties have been found to carry the same order of magnitude along the longitudinal and transverse directions. It has been demonstrated that the values of global mechanical properties like compressibility, bulk modulus, etc. as well as local mechanical properties like linear compressibility, linear elastic modulus, etc. are functions of magnitudes of applied hydrostatic pressures. The mechanical characteristics of collagen molecule based on the atomistic model have also been compared with that of the continuum model in the present work. The comparison showed up orthotropic material behavior for the collagen molecule. The information on collagen molecule provided in the present study can be very helpful in designing the future bio-materials.
Mechanical response of collagen molecule under hydrostatic compression.
Saini, Karanvir; Kumar, Navin
2015-04-01
Proteins like collagen are the basic building blocks of various body tissues (soft and hard). Collagen molecules find their presence in the skeletal system of the body where they bear mechanical loads from different directions, either individually or along with hydroxy-apatite crystals. Therefore, it is very important to understand the mechanical behavior of the collagen molecule which is subjected to multi-axial state of loading. The estimation of strains of collagen molecule along different directions resulting from the changes in hydrostatic pressure magnitude, can provide us new insights into its mechanical behavior. In the present work, full atomistic simulations have been used to study global (volumetric) as well as local (along different directions) mechanical properties of the hydrated collagen molecule which is subjected to different hydrostatic pressure magnitudes. To estimate the local mechanical properties, the strains of collagen molecule along its longitudinal and transverse directions have been acquired at different hydrostatic pressure magnitudes. In spite of non-homogeneous distribution of atoms within the collagen molecule, the calculated values of local mechanical properties have been found to carry the same order of magnitude along the longitudinal and transverse directions. It has been demonstrated that the values of global mechanical properties like compressibility, bulk modulus, etc. as well as local mechanical properties like linear compressibility, linear elastic modulus, etc. are functions of magnitudes of applied hydrostatic pressures. The mechanical characteristics of collagen molecule based on the atomistic model have also been compared with that of the continuum model in the present work. The comparison showed up orthotropic material behavior for the collagen molecule. The information on collagen molecule provided in the present study can be very helpful in designing the future bio-materials. Copyright © 2015 Elsevier B.V. All rights
Mechanical response of collagen molecule under hydrostatic compression
Saini, Karanvir, E-mail: karans@iitrpr.ac.in; Kumar, Navin
2015-04-01
Proteins like collagen are the basic building blocks of various body tissues (soft and hard). Collagen molecules find their presence in the skeletal system of the body where they bear mechanical loads from different directions, either individually or along with hydroxy-apatite crystals. Therefore, it is very important to understand the mechanical behavior of the collagen molecule which is subjected to multi-axial state of loading. The estimation of strains of collagen molecule along different directions resulting from the changes in hydrostatic pressure magnitude, can provide us new insights into its mechanical behavior. In the present work, full atomistic simulations have been used to study global (volumetric) as well as local (along different directions) mechanical properties of the hydrated collagen molecule which is subjected to different hydrostatic pressure magnitudes. To estimate the local mechanical properties, the strains of collagen molecule along its longitudinal and transverse directions have been acquired at different hydrostatic pressure magnitudes. In spite of non-homogeneous distribution of atoms within the collagen molecule, the calculated values of local mechanical properties have been found to carry the same order of magnitude along the longitudinal and transverse directions. It has been demonstrated that the values of global mechanical properties like compressibility, bulk modulus, etc. as well as local mechanical properties like linear compressibility, linear elastic modulus, etc. are functions of magnitudes of applied hydrostatic pressures. The mechanical characteristics of collagen molecule based on the atomistic model have also been compared with that of the continuum model in the present work. The comparison showed up orthotropic material behavior for the collagen molecule. The information on collagen molecule provided in the present study can be very helpful in designing the future bio-materials.
Pairing and condensation in a resonant Bose-Fermi mixture
Fratini, Elisa; Pieri, Pierbiagio
2010-01-01
We study by diagrammatic means a Bose-Fermi mixture, with boson-fermion coupling tuned by a Fano-Feshbach resonance. For increasing coupling, the growing boson-fermion pairing correlations progressively reduce the boson condensation temperature and make it eventually vanish at a critical coupling. Such quantum critical point depends very weakly on the population imbalance and, for vanishing boson densities, coincides with that found for the polaron-molecule transition in a strongly imbalanced Fermi gas, thus bridging two quite distinct physical systems.
Brownian motion probe for water-ethanol inhomogeneous mixtures
Furukawa, Kazuki; Judai, Ken
2017-12-01
Brownian motion provides information regarding the microscopic geometry and motion of molecules, insofar as it occurs as a result of molecular collisions with a colloid particle. We found that the mobility of polystyrene beads from the Brownian motion in a water-ethanol mixture is larger than that predicted from the liquid shear viscosity. This indicates that mixing water and ethanol is inhomogeneous in micron-sized probe beads. The discrepancy between the mobility of Brownian motion and liquid mobility can be explained by the way the rotation of the beads in an inhomogeneous viscous solvent converts the translational movement.
Controlling the branching ratio of photodissociation using aligned molecules
Larsen, J.J.; Wendt-Larsen, I.; Stapelfeldt, H.
1999-01-01
Using a sample of iodine molecules, aligned by a strong, linearly polarized laser pulse, we control the branching ratio of the I+I and I+I* photodissociation channels by a factor of 26. The control relies on selective photoexcitation of two potential curves that each correlate adiabatically...
Jarvis, P.D.; Bulte, D.P.
1998-01-01
A quantum-mechanical description of tunnelling is presented for a one-dimensional system with internal oscillator degrees of freedom. The 'charged diatomic molecule' is frustrated on encountering a barrier potential by its centre of charge not being coincident with its centre of mass, resulting in transitions amongst internal states. In an adiabatic limit, the tunnelling of semiclassical coherent-like oscillator states is shown to exhibit the Hartman and Bueuttiker-Landauer times t H and t BL , with the time dependence of the coherent state parameter for the tunnelled state given by α(t) = α e -iω(t+Δt) , Δt = t H - it BL . A perturbation formalism is developed, whereby the exact transfer matrix can be expanded to any desired accuracy in a suitable limit. An 'intrinsic' time, based on the oscillator transition rate during tunnelling, transmission or reflection, is introduced. In simple situations the resulting intrinsic tunnelling time is shown to vanish to lowest order. In the general case a particular (nonzero) parametrisation is inferred, and its properties discussed in comparison with the literature on tunnelling times for both wavepackets and internal clocks. Copyright (1998) CSIRO Australia
Shera, E. Brooks
1988-01-01
A detection system is provided for identifying individual particles or molecules having characteristic emission in a flow train of the particles in a flow cell. A position sensitive sensor is located adjacent the flow cell in a position effective to detect the emissions from the particles within the flow cell and to assign spatial and temporal coordinates for the detected emissions. A computer is then enabled to predict spatial and temporal coordinates for the particle in the flow train as a function of a first detected emission. Comparison hardware or software then compares subsequent detected spatial and temporal coordinates with the predicted spatial and temporal coordinates to determine whether subsequently detected emissions originate from a particle in the train of particles. In one embodiment, the particles include fluorescent dyes which are excited to fluoresce a spectrum characteristic of the particular particle. Photones are emitted adjacent at least one microchannel plate sensor to enable spatial and temporal coordinates to be assigned. The effect of comparing detected coordinates with predicted coordinates is to define a moving sample volume which effectively precludes the effects of background emissions.
Engler, Nils; Nelles, Michael [Rostock Univ. (Germany). Lehrstuhl fuer Abfall- und Stoffstromwirtschaft
2013-10-01
Co-digestion of different feedstock for biogas plants has been studied comprehensively in the last decades. It can be assumed that the biogas yield as well as the methane yield of substrate mixtures can be calculated by linear superposition of the single component's yields. Influence of substrate mixture on kinetics of biogas formation however was hardly studied. In the experiments described below, single substrates as well as mixtures of them were tested by means of a method developed in previous projects. This method allows to measure biogas formation at high temporal resolution. The influence of inoculum sludge was studied in a second experimental run. According to the results it can be assumed that not only the biogas yield, but also the kinetics of biogas formation from substrate mixtures can be calculated by linear superposition of the kinetics of the single components. (orig.)
Mixtures in nonstable Levy processes
Petroni, N Cufaro
2007-01-01
We analyse the Levy processes produced by means of two interconnected classes of nonstable, infinitely divisible distribution: the variance gamma and the Student laws. While the variance gamma family is closed under convolution, the Student one is not: this makes its time evolution more complicated. We prove that-at least for one particular type of Student processes suggested by recent empirical results, and for integral times-the distribution of the process is a mixture of other types of Student distributions, randomized by means of a new probability distribution. The mixture is such that along the time the asymptotic behaviour of the probability density functions always coincide with that of the generating Student law. We put forward the conjecture that this can be a general feature of the Student processes. We finally analyse the Ornstein-Uhlenbeck process driven by our Levy noises and show a few simulations of it
The Maxwell-Stefan description of mixture diffusion in nanoporous crystalline materials
Krishna, R.
2014-01-01
The efficacy of nanoporous crystalline materials in separation applications is often influenced to a significant extent by diffusion of guest molecules within the pores of the structural frameworks. The Maxwell-Stefan (M-S) equations provide a fundamental and convenient description of mixture
Soot modeling of counterflow diffusion flames of ethylene-based binary mixture fuels
Wang, Yu; Raj, Abhijeet Dhayal; Chung, Suk-Ho
2015-01-01
of ethylene and its binary mixtures with methane, ethane and propane based on the method of moments. The soot model has 36 soot nucleation reactions from 8 PAH molecules including pyrene and larger PAHs. Soot surface growth reactions were based on a modified
Linear ubiquitination in immunity.
Shimizu, Yutaka; Taraborrelli, Lucia; Walczak, Henning
2015-07-01
Linear ubiquitination is a post-translational protein modification recently discovered to be crucial for innate and adaptive immune signaling. The function of linear ubiquitin chains is regulated at multiple levels: generation, recognition, and removal. These chains are generated by the linear ubiquitin chain assembly complex (LUBAC), the only known ubiquitin E3 capable of forming the linear ubiquitin linkage de novo. LUBAC is not only relevant for activation of nuclear factor-κB (NF-κB) and mitogen-activated protein kinases (MAPKs) in various signaling pathways, but importantly, it also regulates cell death downstream of immune receptors capable of inducing this response. Recognition of the linear ubiquitin linkage is specifically mediated by certain ubiquitin receptors, which is crucial for translation into the intended signaling outputs. LUBAC deficiency results in attenuated gene activation and increased cell death, causing pathologic conditions in both, mice, and humans. Removal of ubiquitin chains is mediated by deubiquitinases (DUBs). Two of them, OTULIN and CYLD, are constitutively associated with LUBAC. Here, we review the current knowledge on linear ubiquitination in immune signaling pathways and the biochemical mechanisms as to how linear polyubiquitin exerts its functions distinctly from those of other ubiquitin linkage types. © 2015 The Authors. Immunological Reviews Published by John Wiley & Sons Ltd.
Theoretical Investigations Regarding Single Molecules
Pedersen, Kim Georg Lind
Neoclassical Valence Bond Theory, Quantum Transport, Quantum Interference, Kondo Effect, and Electron Pumping. Trap a single organic molecule between two electrodes and apply a bias voltage across this "molecular junction". When electrons pass through the molecule, the different electron paths can...... interfere destructively or constructively. Destructive interference effects in electron transport could potentially improve thermo-electrics, organic logic circuits and energy harvesting. We have investigated destructive interference in off-resonant transport through organic molecules, and have found a set...
Photoexcitation circular dichroism in chiral molecules
Beaulieu, S.; Comby, A.; Descamps, D.; Fabre, B.; Garcia, G. A.; Géneaux, R.; Harvey, A. G.; Légaré, F.; Mašín, Z.; Nahon, L.; Ordonez, A. F.; Petit, S.; Pons, B.; Mairesse, Y.; Smirnova, O.; Blanchet, V.
2018-05-01
Chiral effects appear in a wide variety of natural phenomena and are of fundamental importance in science, from particle physics to metamaterials. The standard technique of chiral discrimination—photoabsorption circular dichroism—relies on the magnetic properties of a chiral medium and yields an extremely weak chiral response. Here, we propose and demonstrate an orders of magnitude more sensitive type of circular dichroism in neutral molecules: photoexcitation circular dichroism. This technique does not rely on weak magnetic effects, but takes advantage of the coherent helical motion of bound electrons excited by ultrashort circularly polarized light. It results in an ultrafast chiral response and the efficient excitation of a macroscopic chiral density in an initially isotropic ensemble of randomly oriented chiral molecules. We probe this excitation using linearly polarized laser pulses, without the aid of further chiral interactions. Our time-resolved study of vibronic chiral dynamics opens a way to the efficient initiation, control and monitoring of chiral chemical change in neutral molecules at the level of electrons.
Biofuels: from microbes to molecules
Lu, Xuefeng
2014-01-01
.... The production of different biofuel molecules including hydrogen, methane, ethanol, butanol, higher chain alcohols, isoprenoids and fatty acid derivatives, from genetically engineered microbes...
Labelled molecules, modern research implements
Pichat, L.; Langourieux, Y.
1974-01-01
Details of the synthesis of carbon 14- and tritium-labelled molecules are examined. Although the methods used are those of classical organic chemistry the preparation of carbon 14-labelled molecules differs in some respects, most noticeably in the use of 14 CO 2 which requires very special handling techniques. For the tritium labelling of organic molecules the methods are somewhat different, very often involving exchange reactions. The following are described in turn: the so-called Wilzbach exchange method; exchange by catalysis in solution; catalytic hydrogenation with tritium; reductions with borotritides. Some applications of labelled molecules in organic chemistry, biochemistry and pharmacology are listed [fr
Krivonos, S.O.; Sorin, A.S.
1994-06-01
We show that the Zamolodchikov's and Polyakov-Bershadsky nonlinear algebras W 3 and W (2) 3 can be embedded as subalgebras into some linear algebras with finite set of currents. Using these linear algebras we find new field realizations of W (2) 3 and W 3 which could be a starting point for constructing new versions of W-string theories. We also reveal a number of hidden relationships between W 3 and W (2) 3 . We conjecture that similar linear algebras can exist for other W-algebra as well. (author). 10 refs
Schneider, Hans
1989-01-01
Linear algebra is one of the central disciplines in mathematics. A student of pure mathematics must know linear algebra if he is to continue with modern algebra or functional analysis. Much of the mathematics now taught to engineers and physicists requires it.This well-known and highly regarded text makes the subject accessible to undergraduates with little mathematical experience. Written mainly for students in physics, engineering, economics, and other fields outside mathematics, the book gives the theory of matrices and applications to systems of linear equations, as well as many related t
Linearity in Process Languages
Nygaard, Mikkel; Winskel, Glynn
2002-01-01
The meaning and mathematical consequences of linearity (managing without a presumed ability to copy) are studied for a path-based model of processes which is also a model of affine-linear logic. This connection yields an affine-linear language for processes, automatically respecting open......-map bisimulation, in which a range of process operations can be expressed. An operational semantics is provided for the tensor fragment of the language. Different ways to make assemblies of processes lead to different choices of exponential, some of which respect bisimulation....
Amir-Moez, A R; Sneddon, I N
1962-01-01
Elements of Linear Space is a detailed treatment of the elements of linear spaces, including real spaces with no more than three dimensions and complex n-dimensional spaces. The geometry of conic sections and quadric surfaces is considered, along with algebraic structures, especially vector spaces and transformations. Problems drawn from various branches of geometry are given.Comprised of 12 chapters, this volume begins with an introduction to real Euclidean space, followed by a discussion on linear transformations and matrices. The addition and multiplication of transformations and matrices a
Weisberg, Sanford
2013-01-01
Praise for the Third Edition ""...this is an excellent book which could easily be used as a course text...""-International Statistical Institute The Fourth Edition of Applied Linear Regression provides a thorough update of the basic theory and methodology of linear regression modeling. Demonstrating the practical applications of linear regression analysis techniques, the Fourth Edition uses interesting, real-world exercises and examples. Stressing central concepts such as model building, understanding parameters, assessing fit and reliability, and drawing conclusions, the new edition illus
Microscopic dynamics of binary mixtures and quasi-colloidal systems
Smorenburg, H.E.
1996-01-01
In the study on the title subject two questions are addressed. One is whether the microscopic dynamics of binary mixtures and quasi-colloidal systems can be understood theoretically with kinetic theories for equivalent hard sphere mixtures. The other question that arises is whether the similarity in the dynamics of dense simple fluids and concentrated colloidal suspensions also holds for binary mixtures and quasi-colloidal systems. To answer these questions, we have investigated a number of binary gas mixtures and quasi-colloidal system with different diameter ratios and concentrations. We obtain the experimental dynamic structure factors S expt (κ,ω) of the samples from inelastic neutron scattering. We compare S expt (κ,ω) with the dynamic structure S HS (κ,ω) of an equivalent hard sphere fluid, that we calculate with the Enskog theory. In chapter 2, 3 and 4 we study dense He-Ar gas mixtures (diameter ratio R=1.4, and mass ratio M=10) at low and high Ar concentrations. Experiment and kinetic theory are in good agreement. In chapter 5 we study dilute quasi-colloidal suspensions of fullerene C60 molecules dissolved in liquid CS2. The diameter ratio R=2.2 is larger than in previous experiments while the mass ratio M=9.5 is more or less the same. We obtain the self diffusion coefficient D S of one C60 molecule in CS2 and find D s ≤D SE ≤D E , with D E obtained from kinetic theory and D SE from the Stokes-Einstein description. It appears that both descriptions are relevant but not so accurate. In chapter 6 we study three dense mixtures of neopentane in 40 Ar (diameter ratio R=1.7, mass ratio M=2) at low and high neopentane concentrations. At low concentration, we find a diffusion coefficient of neopentane in Ar, which is in good agreement with kinetic theory and in moderate agreement with the Stokes-Einstein description. At high concentration the collective translational dynamics of neopentane shows a similar behaviour as in dense colloids and simple fluids
Method of determination of muon catalyzed fusion parameters in H-T mixture
Bystritskij, V.M.; Gerasimov, V.V.
2002-01-01
A method for measurement of the muon catalyzed fusion parameters μCF in the H-T mixture is proposed. The kinetics of the mu-atomic and mu-molecular processes preceding the pt reaction in the ptμ molecule is described. Analytical expressions are obtained for the yields and time distributions of γ quanta and conversion muons formed in nuclear fusion reactions in ptμ molecules. It is shown that information on the desired parameters can be found from the joint analysis of the time distributions of γ quanta and conversion muons obtained in experiments with the H-T mixture at three (and more) appreciable different atomic concentrations of tritium. The planned experiments with the H-T mixture at the meson facility PSI (Switzerland) are optimized to gain the precise information about the desired μCF parameters
Method of determination of muon catalyzed fusion parameters in H-T mixture
Bystritskij, V M
2002-01-01
A method for measurement of the muon catalyzed fusion parameters mu CF in the H-T mixture is proposed. The kinetics of the mu-atomic and mu-molecular processes preceding the pt reaction in the pt mu molecule is described. Analytical expressions are obtained for the yields and time distributions of gamma quanta and conversion muons formed in nuclear fusion reactions in pt mu molecules. It is shown that information on the desired parameters can be found from the joint analysis of the time distributions of gamma quanta and conversion muons obtained in experiments with the H-T mixture at three (and more) appreciable different atomic concentrations of tritium. The planned experiments with the H-T mixture at the meson facility PSI (Switzerland) are optimized to gain the precise information about the desired mu CF parameters
Molecular dynamics study on the structure I clathrate-hydrate of methane + ethane mixture
Erfan-Niya, Hamid; Modarress, Hamid; Zaminpayma, Esmaeil
2011-01-01
Molecular dynamics (MD) simulations are used to study the structure I stability of methane + ethane clathrate-hydrates at temperatures 273, 275 and 277 K. NVT- and NPT-ensembles are utilized in MD simulation, and each consists of 3 x 3 x 3 replica unit cells containing 46 water molecules which are considered as the host molecules and up to eight methane + ethane molecules considered as the guest molecules. In MD simulations for host-host interactions, the potential model used was a type of simple point charge (SPC) model, and for guest-guest and host-guest interactions the potential used was Lennard-Jones model. In the process of MD simulation, achieving equilibrium of the studied system was recognized by stability in calculated pressure for NVT-ensemble and volume for NPT-ensemble. To understand the characteristic configurations of the structure I hydrate, the radial distribution functions (RDFs) of host-host, host-guest and guest-guest molecules as well as other properties including kinetic energy, potential energy and total energy were calculated. The results show that guest molecules interaction with host molecules cannot decompose the hydrate structure, and these results are consistent with most previous experimental and theoretical investigations that methane + ethane mixtures form structure I hydrates over the entire mixture composition range.
Growing interstellar molecules with ion-molecule reactions
Bohme, D.K.
1989-01-01
Laboratory measurements of gas-phase ion-molecule reactions continue to provide important insights into the chemistry of molecular growth in interstellar environments. It is also true that the measurements are becoming more demanding as larger molecules capture our interest. While some of these measurements are motivated by current developments in chemical models of interstellar environments or by new molecular observations by astronomers, others explore novel chemistry which can lead to predictions of new interstellar molecules. Here the author views the results of some recent measurements, taken in the Ion Chemistry Laboratory at York University with the SIFT technique, which address some of the current needs of modellers and observers and which also provide some new fundamental insight into molecular growth, particularly when it occurs in the presence of large molecules such as PAH molecules which are now thought to have a major influence on the chemistry of interstellar environments in which they are present
Interfacial tensions of binary mixtures of ethanol with octane, decane, dodecane, and tetradecane
Mejia, Andres; Cartes, Marcela; Segura, Hugo
2011-01-01
Highlights: → Experimental interfacial tensions in binary mixtures with aneotropic behavior. → Experimental interfacial tensions for ethanol + hydrocarbon mixtures. → Aneotropic displacement in ethanol mixtures. - Abstract: This contribution is devoted to the experimental characterization of interfacial tensions of a representative group of binary mixtures pertaining to the (ethanol + linear hydrocarbon) series (i.e. octane, decane, dodecane, and tetradecane). Experimental measurements were isothermically performed using a maximum differential bubble pressure technique, which was applied over the whole mole fraction range and over the temperature range 298.15 K < T/K < 318.15 K. Experimental results show that the interfacial tensions of (ethanol + octane or decane) negatively deviate from the linear behavior and that sharp minimum points on concentration, or aneotropes, are observed for each isotherm. The interfacial tensions of (ethanol + dodecane or tetradecane), in turn, are characterized by combined deviations from the linear behavior, and inflecting behavior observed on concentration for each isotherm. The experimental evidence also shows that these latter mixtures are close to exhibit aneotropy. For the case of (ethanol + octane or decane) mixtures, aneotropy was clearly induced by the similarity of the interfacial tension values of the constituents. The inflecting behavior of the interfacial tensions of (ethanol + dodecane or tetradecane), in turn, was observed in the vicinity of the coordinates of the critical point of these mixtures, thus pointing to the fact that the quasi-aneotropic singularity that affects these mixtures was provoked by the proximity of an immiscibility gap of the liquid phase. Finally, the experimental data of interfacial tensions were smoothed with the Scott-Myers expansion, from which it is possible to conclude that the observed aneotropic concentrations weakly depend on temperature for all the analyzed mixtures.
Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions.
Diogo A R S Latino
elucidation of the molecules in the mixtures.
Automatic NMR-based identification of chemical reaction types in mixtures of co-occurring reactions.
Latino, Diogo A R S; Aires-de-Sousa, João
2014-01-01
the molecules in the mixtures.
Measuring pair-wise molecular interactions in a complex mixture
Chakraborty, Krishnendu; Varma, Manoj M.; Venkatapathi, Murugesan
2016-03-01
Complex biological samples such as serum contain thousands of proteins and other molecules spanning up to 13 orders of magnitude in concentration. Present measurement techniques do not permit the analysis of all pair-wise interactions between the components of such a complex mixture to a given target molecule. In this work we explore the use of nanoparticle tags which encode the identity of the molecule to obtain the statistical distribution of pair-wise interactions using their Localized Surface Plasmon Resonance (LSPR) signals. The nanoparticle tags are chosen such that the binding between two molecules conjugated to the respective nanoparticle tags can be recognized by the coupling of their LSPR signals. This numerical simulation is done by DDA to investigate this approach using a reduced system consisting of three nanoparticles (a gold ellipsoid with aspect ratio 2.5 and short axis 16 nm, and two silver ellipsoids with aspect ratios 3 and 2 and short axes 8 nm and 10 nm respectively) and the set of all possible dimers formed between them. Incident light was circularly polarized and all possible particle and dimer orientations were considered. We observed that minimum peak separation between two spectra is 5 nm while maximum is 184nm.
Callier, Frank M.; Desoer, Charles A.
1991-01-01
The aim of this book is to provide a systematic and rigorous access to the main topics of linear state-space system theory in both the continuous-time case and the discrete-time case; and the I/O description of linear systems. The main thrusts of the work are the analysis of system descriptions and derivations of their properties, LQ-optimal control, state feedback and state estimation, and MIMO unity-feedback systems.
Borges, Cleber N; Bruns, Roy E; Almeida, Aline A; Scarminio, Ieda S
2007-07-09
A composite simplex centroid-simplex centroid mixture design is proposed for simultaneously optimizing two mixture systems. The complementary model is formed by multiplying special cubic models for the two systems. The design was applied to the simultaneous optimization of both mobile phase chromatographic mixtures and extraction mixtures for the Camellia sinensis Chinese tea plant. The extraction mixtures investigated contained varying proportions of ethyl acetate, ethanol and dichloromethane while the mobile phase was made up of varying proportions of methanol, acetonitrile and a methanol-acetonitrile-water (MAW) 15%:15%:70% mixture. The experiments were block randomized corresponding to a split-plot error structure to minimize laboratory work and reduce environmental impact. Coefficients of an initial saturated model were obtained using Scheffe-type equations. A cumulative probability graph was used to determine an approximate reduced model. The split-plot error structure was then introduced into the reduced model by applying generalized least square equations with variance components calculated using the restricted maximum likelihood approach. A model was developed to calculate the number of peaks observed with the chromatographic detector at 210 nm. A 20-term model contained essentially all the statistical information of the initial model and had a root mean square calibration error of 1.38. The model was used to predict the number of peaks eluted in chromatograms obtained from extraction solutions that correspond to axial points of the simplex centroid design. The significant model coefficients are interpreted in terms of interacting linear, quadratic and cubic effects of the mobile phase and extraction solution components.
Ye, Hui; Zhu, Lin; Wang, Lin; Liu, Huiying; Zhang, Jun; Wu, Mengqiu; Wang, Guangji; Hao, Haiping
2016-02-11
Multiple reaction monitoring (MRM) is a universal approach for quantitative analysis because of its high specificity and sensitivity. Nevertheless, optimization of MRM parameters remains as a time and labor-intensive task particularly in multiplexed quantitative analysis of small molecules in complex mixtures. In this study, we have developed an approach named Stepped MS(All) Relied Transition (SMART) to predict the optimal MRM parameters of small molecules. SMART requires firstly a rapid and high-throughput analysis of samples using a Stepped MS(All) technique (sMS(All)) on a Q-TOF, which consists of serial MS(All) events acquired from low CE to gradually stepped-up CE values in a cycle. The optimal CE values can then be determined by comparing the extracted ion chromatograms for the ion pairs of interest among serial scans. The SMART-predicted parameters were found to agree well with the parameters optimized on a triple quadrupole from the same vendor using a mixture of standards. The parameters optimized on a triple quadrupole from a different vendor was also employed for comparison, and found to be linearly correlated with the SMART-predicted parameters, suggesting the potential applications of the SMART approach among different instrumental platforms. This approach was further validated by applying to simultaneous quantification of 31 herbal components in the plasma of rats treated with a herbal prescription. Because the sMS(All) acquisition can be accomplished in a single run for multiple components independent of standards, the SMART approach are expected to find its wide application in the multiplexed quantitative analysis of complex mixtures. Copyright © 2015 Elsevier B.V. All rights reserved.
Consistency of the MLE under mixture models
Chen, Jiahua
2016-01-01
The large-sample properties of likelihood-based statistical inference under mixture models have received much attention from statisticians. Although the consistency of the nonparametric MLE is regarded as a standard conclusion, many researchers ignore the precise conditions required on the mixture model. An incorrect claim of consistency can lead to false conclusions even if the mixture model under investigation seems well behaved. Under a finite normal mixture model, for instance, the consis...
Dirichlet Process Parsimonious Mixtures for clustering
Chamroukhi, Faicel; Bartcus, Marius; Glotin, Hervé
2015-01-01
The parsimonious Gaussian mixture models, which exploit an eigenvalue decomposition of the group covariance matrices of the Gaussian mixture, have shown their success in particular in cluster analysis. Their estimation is in general performed by maximum likelihood estimation and has also been considered from a parametric Bayesian prospective. We propose new Dirichlet Process Parsimonious mixtures (DPPM) which represent a Bayesian nonparametric formulation of these parsimonious Gaussian mixtur...
Diffusive transport of strontium-85 in sand-bentonite mixtures
Gillham, R.W.; Robin, M.J.L.; Dytynyshyn, D.J.
1983-06-01
Diffusion experiments have been used to determine the transport of 85 Sr in sand-bentonite mixtures. The diffusion experiments were performed on one natural soil (Chalk River sand) and on seven mixtures of bentonite and silica sand, containing from 0 percent to 100 percent bentonite. Two non-reactive solutes ( 36 Cl and 3 H) and one reactive solute ( 85 Sr) were used in the study. The experiments with non-reactive solutes yielded estimates of tortuosity factors. Retardation factors were obtained from experimental porosities, experimental bulk densities, and from batch distribution coefficients (Ksub(d)). These Ksub(d) values are a simple way of describing the solute/medium reaction, and are based on the assumption that the cation-exchange reaction may be described by a linear adsorption isotherm passing through the origin. The results demonstrate that, for practical purposes and for our experimental conditions, the use of the distribution coefficient provides a convenient means of calculating the effective diffusion coefficient for 85 Sr. The porosity and bulk density were also found to have a considerable influence on the effective diffusion coefficient, through the retardation factor. Mixtures containing 5-10 percent bentonite were found to be more effective in retarding 85 Sr than either sand alone, or mixtures containing more bentonite. In the soils of higher bentonite content, the effect of increased cation-exchange capacity was balanced by a decreasing ratio of bulk density to porosity
Hofmeister effect of salt mixtures on thermo-responsive poly(propylene oxide)
Moghaddam, Saeed Zajforoushan; Thormann, Esben
2015-01-01
of aqueous solutions of poly(propylene oxide) is affected by mixtures of ions with different location in the Hofmeister series. Our results show that the Hofmeister effects of pure salt species are not always linearly additive and that the relative effect of some ions can be reversed depending...... on the composition of the salt mixture as well as by the absolute and relative concentration of the different species. We suggest that these results can lead to a better understanding of the potential role of the Hofmeister effect in regulation of biological processes, which does always take place in salt mixtures...... rather than solutions containing just single salt species....
Like-charge attraction and opposite-charge decomplexation between polymers and DNA molecules
Buyukdagli, Sahin
2016-01-01
We scrutinize the effect of polyvalent ions on polymer-DNA interactions. We extend a recently developed test charge theory to the case of a stiff polymer interacting with a DNA molecule in an electrolyte mixture. The theory accounts for one-loop level electrostatic correlation effects such as the ionic cloud deformation around the strongly charged DNA molecule as well as image-charge forces induced by the low DNA permittivity. Our model can reproduce and explain various characteristics of the...
Some properties of explosive mixtures containing peroxides
Zeman, Svatopluk; Trzcinski, Waldemar A.; Matyas, Robert
2008-01-01
This study concerns mixtures of triacetone triperoxide (3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexoxonane, TATP) and ammonium nitrate (AN) with added water (W), as the case may be, and dry mixtures of TATP with urea nitrate (UN). Relative performances (RP) of the mixtures and their individual components, relative to TNT, were determined by means of ballistic mortar. The detonation energies, E 0 , and detonation velocities, D, were calculated for the mixtures studied by means of the thermodynamic code CHEETAH. Relationships have been found and are discussed between the RP and the E 0 values related to unit volume of gaseous products of detonation of these mixtures. These relationships together with those between RP and oxygen balance values of the mixtures studied indicate different types of participation of AN and UN in the explosive decomposition of the respective mixtures. Dry TATP/UN mixtures exhibit lower RP than analogous mixtures TATP/AN containing up to 25% of water. Depending on the water content, the TATP/AN mixtures possess higher detonability values than the ANFO explosives. A semi-logarithmic relationship between the D values and oxygen coefficients has been derived for all the mixtures studied at the charge density of 1000 kg m -3 . Among the mixtures studied, this relationship distinguishes several samples of the type of 'tertiary explosives' as well as samples that approach 'high explosives' in their performances and detonation velocities
Investigation on the structure of liquid N-methylformamide-dimethylsulfoxide mixtures
Cordeiro, João M. M.; Soper, Alan K.
2011-03-01
The structures of liquid mixtures of N-methylformamide (NMF) and dimethyl sulfoxide (DMSO) at two concentrations (80% and 50% NMF) are investigated using a combination of neutron diffraction augmented with isotopic substitution and empirical potential structure refinement simulations. The results indicate that the NMF and DMSO molecules are hydrogen-bonded to one another with a preference for NMF-DMSO hydrogen bonding, compared to the NMF-NMF ones. The liquid is orientationally structured as a consequence of these hydrogen bonds between molecules. NMF-DMSO dimers are very stable species in the bulk of the mixture. The structure of the dimers is such that the angle between the molecular dipole moments is around 60°. The NMF molecules are well solvated in DMSO with potential implications for peptides solvation in this solvent.
Luminescent Characteristics of a Pulsed Discharge Plasma in Xe-KBr Mixture
Heneral, A. A.; Zhmenyak, Y. V.
2018-03-01
A mixture of xenon with a nontoxic halogen carrier Xe-KBr is used to create a plasma radiation source at the 282-nm transition of the XeBr* molecule excited by a high-voltage pulsed-periodic discharge. The luminescence spectra of the plasma of a longitudinal pulsed-periodic discharge in the Xe-KBr mixture at low pressures are studied experimentally. The most intense UV bands of exciplex XeBr* molecules are recorded in the spectral range of 250-350 nm. The spectral, temporal, and energetic characteristics of the radiation source are presented, as well as the dependence of the XeBr* exciplex molecule formation efficiency on the discharge excitation conditions. The optimal conditions for the excitation of UV radiation in the pulsed-periodic discharge plasma are determined.
Enzyme Molecules in Solitary Confinement
Raphaela B. Liebherr
2014-09-01
Full Text Available Large arrays of homogeneous microwells each defining a femtoliter volume are a versatile platform for monitoring the substrate turnover of many individual enzyme molecules in parallel. The high degree of parallelization enables the analysis of a statistically representative enzyme population. Enclosing individual enzyme molecules in microwells does not require any surface immobilization step and enables the kinetic investigation of enzymes free in solution. This review describes various microwell array formats and explores their applications for the detection and investigation of single enzyme molecules. The development of new fabrication techniques and sensitive detection methods drives the field of single molecule enzymology. Here, we introduce recent progress in single enzyme molecule analysis in microwell arrays and discuss the challenges and opportunities.
Organizing and addressing magnetic molecules.
Gatteschi, Dante; Cornia, Andrea; Mannini, Matteo; Sessoli, Roberta
2009-04-20
Magnetic molecules ranging from simple organic radicals to single-molecule magnets (SMMs) are intensively investigated for their potential applications in molecule-based information storage and processing. The goal of this Article is to review recent achievements in the organization of magnetic molecules on surfaces and in their individual probing and manipulation. We stress that the inherent fragility and redox sensitivity of most SMM complexes, combined with the noninnocent role played by the substrate, ask for a careful evaluation of the structural and electronic properties of deposited molecules going beyond routine methods for surface analysis. Detailed magnetic information can be directly obtained using X-ray magnetic circular dichroism or newly emerging scanning probe techniques with magnetic detection capabilities.
Ion-Molecule Reaction Dynamics.
Meyer, Jennifer; Wester, Roland
2017-05-05
We review the recent advances in the investigation of the dynamics of ion-molecule reactions. During the past decade, the combination of single-collision experiments in crossed ion and neutral beams with the velocity map ion imaging detection technique has enabled a wealth of studies on ion-molecule reactions. These methods, in combination with chemical dynamics simulations, have uncovered new and unexpected reaction mechanisms, such as the roundabout mechanism and the subtle influence of the leaving group in anion-molecule nucleophilic substitution reactions. For this important class of reactions, as well as for many fundamental cation-molecule reactions, the information obtained with crossed-beam imaging is discussed. The first steps toward understanding micro-solvation of ion-molecule reaction dynamics are presented. We conclude with the presentation of several interesting directions for future research.
RIEPMA, KA; VEENSTRA, J; DEBOER, AH; BOLHUIS, GK; ZUURMAN, K; LERK, CF; VROMANS, H
1991-01-01
Binary mixtures of different particle size fractions of alpha-lactose monohydrate were compacted into tablets. The results showed decreased crushing strengths and decreased internal specific surface areas of the tablets as compared with the values calculated by linear interpolation of the data
Generalization of the linear algebraic method to three dimensions
Lynch, D.L.; Schneider, B.I.
1991-01-01
We present a numerical method for the solution of the Lippmann-Schwinger equation for electron-molecule collisions. By performing a three-dimensional numerical quadrature, this approach avoids both a basis-set representation of the wave function and a partial-wave expansion of the scattering potential. The resulting linear equations, analogous in form to the one-dimensional linear algebraic method, are solved with the direct iteration-variation method. Several numerical examples are presented. The prospect for using this numerical quadrature scheme for electron-polyatomic molecules is discussed
Measurement of the figure of merit M for 1-C3F6/SF6 mixtures
Christensen, Jørn Erik Berril; McAllister, Iain Wilson
1997-01-01
High precision measurements of the linear part of the Paschen curve are reported for 1-C3F6/SF6 mixtures. From these measurements, values for the pressure-reduced limiting electric field strength (E/p)lim and the associated figure of merit M are derived. These two parameters can be used to charac......High precision measurements of the linear part of the Paschen curve are reported for 1-C3F6/SF6 mixtures. From these measurements, values for the pressure-reduced limiting electric field strength (E/p)lim and the associated figure of merit M are derived. These two parameters can be used...
TRANSPORT PROPERTIES FOR REFRIGERANT MIXTURES
V. Geller
2014-06-01
Full Text Available A set of models to predict viscosity and thermal conductivity of refrigerant mixtures is developed. A general model for viscosity and thermal conductivity use the three contributions sum form (the dilute-gas terms, the residual terms, and the liquid terms. The corresponding states model is recommended to predict the dense gas transport properties over a range of reduced density from 0 to 2. It is shown that the RHS model provides the most reliable results for the saturated-liquid and the compressed-liquid transport properties over a range of given temperatures from 0,5 to 0,95.
Nonparametric Mixture of Regression Models.
Huang, Mian; Li, Runze; Wang, Shaoli
2013-07-01
Motivated by an analysis of US house price index data, we propose nonparametric finite mixture of regression models. We study the identifiability issue of the proposed models, and develop an estimation procedure by employing kernel regression. We further systematically study the sampling properties of the proposed estimators, and establish their asymptotic normality. A modified EM algorithm is proposed to carry out the estimation procedure. We show that our algorithm preserves the ascent property of the EM algorithm in an asymptotic sense. Monte Carlo simulations are conducted to examine the finite sample performance of the proposed estimation procedure. An empirical analysis of the US house price index data is illustrated for the proposed methodology.
Thermodynamics of (1-alkanol + linear monoether) systems
Gonzalez, Juan Antonio; Mozo, Ismael; Garcia de la Fuente, Isaias; Cobos, Jose Carlos; Riesco, Nicolas
2008-01-01
Densities, ρ, and speeds of sound, u, of systems formed by 1-heptanol, or 1-octanol, or 1-decanol and dibutylether have been measured at a temperature of (293.15, 298.15, and 303.15) K and atmospheric pressure using a vibrating tube densimeter and sound analyser Anton Paar model DSA-5000. The ρ and u values were used to calculate excess molar volumes, V E , and deviations from the ideal behaviour of the thermal expansion coefficient, Δα p and of the isentropic compressibilities, Δκ S . The available database on molar excess enthalpies, H E , and V E for (1-alkanol + linear monoether) systems was used to investigate interactional and structural effects in such mixtures. The enthalpy of the OH...O bonds is lower for methanol solutions, and for the remainder systems, it is practically independent of the mixture compounds. The V E variation with the chain length of the 1-alkanol points out the existence of structural effects for systems including longer 1-alkanols. The ERAS model is applied to the studied mixtures. ERAS represents quite accurately H E and V E data using parameters which consistently depend on the molecular structure
Hydrodynamic 'memory' of binary fluid mixtures
Kalashnik, M. V.; Ingel, L. Kh.
2006-01-01
A theoretical analysis is presented of hydrostatic adjustment in a two-component fluid system, such as seawater stratified with respect to temperature and salinity. Both linear approximation and nonlinear problem are investigated. It is shown that scenarios of relaxation to a hydrostatically balanced state in binary fluid mixtures may substantially differ from hydrostatic adjustment in fluids that can be stratified only with respect to temperature. In particular, inviscid two-component fluids have 'memory': a horizontally nonuniform disturbance in the initial temperature or salinity distribution does not vanish even at the final stage, transforming into a persistent thermohaline 'trace.' Despite stability of density stratification and convective stability of the fluid system by all known criteria, an initial temperature disturbance may not decay and may even increase in amplitude. Moreover, its sign may change (depending on the relative contributions of temperature and salinity to stable background density stratification). Hydrostatic adjustment may involve development of discontinuous distributions from smooth initial temperature or concentration distributions. These properties of two-component fluids explain, in particular, the occurrence of persistent horizontally or vertically nonuniform temperature and salinity distributions in the ocean, including discontinuous ones
Verifying reciprocal relations for experimental diffusion coefficients in multicomponent mixtures
Medvedev, Oleg; Shapiro, Alexander
2003-01-01
The goal of the present study is to verify the agreement of the available data on diffusion in ternary mixtures with the theoretical requirement of linear non-equilibrium thermodynamics consisting in symmetry of the matrix of the phenomenological coefficients. A common set of measured diffusion...... coefficients for a three-component mixture consists of four Fickian diffusion coefficients, each being reported separately. However, the Onsager theory predicts the existence of only three independent coefficients, as one of them disappears due to the symmetry requirement. Re-calculation of the Fickian...... extended sets of experimental data and reliable thermodynamic models were available. The sensitivity of the symmetry property to different thermodynamic parameters of the models was also checked. (C) 2003 Elsevier Science B.V. All rights reserved....
Blyth, T S
2002-01-01
Most of the introductory courses on linear algebra develop the basic theory of finite dimensional vector spaces, and in so doing relate the notion of a linear mapping to that of a matrix. Generally speaking, such courses culminate in the diagonalisation of certain matrices and the application of this process to various situations. Such is the case, for example, in our previous SUMS volume Basic Linear Algebra. The present text is a continuation of that volume, and has the objective of introducing the reader to more advanced properties of vector spaces and linear mappings, and consequently of matrices. For readers who are not familiar with the contents of Basic Linear Algebra we provide an introductory chapter that consists of a compact summary of the prerequisites for the present volume. In order to consolidate the student's understanding we have included a large num ber of illustrative and worked examples, as well as many exercises that are strategi cally placed throughout the text. Solutions to the ex...
Synthesis of variable size molecules using poly-homologation of boron compounds
Goddard, J.P.
2002-01-01
During this work, we developed a method of original synthesis allowing to lead mixtures of molecules of variable size with an aim of discovering new chelating molecules of cesium. This method utilizes a reaction of poly-homologation of borated compounds with the nucleophilic ones comprising a grouping leaving in alpha of the negative charge. We tested various families from nucleophilic like anions of sulfones, sulfonium ylides, anions of hydrazones, tri-methylsilyldiazomethane and arsonium ylides. The first three families did not allow us to carry out reactions of poly-homologation. The tri-methylsilyldiazomethane possesses not either the capacity to carry out reactions successive insertions but this property was exploited to propose a chemical conversion of olefinic hydrocarbon into alkyl-methanol corresponding. The arsonium ylides made it possible to carry out reactions of poly-homologation with boronates and boranes. The alkyl-arsonium ylides were used to form polymers of controlled size having a ramification on each carbon atom of the principal chain. This type of polymer is not accessible by the current methods of polymerization. The allyl-arsonium ylides have a particular reactivity since the allyl boranes formed during the insertion reactions undergo a sigma-tropic [1,3] rearrangement before reacting again with a ylide. It is thus possible to lead with polymers of big size to which the structure is close to that of the natural rubber. By this method it is possible to lead with linear or cyclic polymers. This method is currently under development at the laboratory to form chelating structures of cesium. (author) [fr
Diffusion and infrared properties of molecules in ice mantles
Schmitt, B.; Grim, R.; Greenberg, J.M.
1989-01-01
Within dense molecular clouds the formation of frozen icy mantles on interstellar dust grains is thought to be the result of various growth conditions. The molecules, which make up the ice mantles are probably completely mixed. To study the physical properties of such ice mixtures the experiments were performed on the evaporation processes and on the spectroscopic properties of CO, CO2, and CH4 in water rich ices. The decrease in concentration of volatile molecules in ice samples deposited at 10 K and subsequently heated is found to occur essentially in two steps. The first one, corresponding to an evaporation of part of the volatile molecules, starts at about 25 K for CO, 32 K for CH4, and 70 K for CO2. During the crystallization of H2O ice at temperatures greater than 120 K a second evaporation occurs leading to the complete disappearance of the volatile molecules in the solid phase. The main astrophysical implications of the diffusion and spectroscopic behaviors are presented. The possible effects of a heating source on the fraction of volatile molecules, such as CO trapped in grain mantles, are discussed
GRAVITY PIPELINE TRANSPORT FOR HARDENING FILLING MIXTURES
Leonid KROUPNIK
2015-12-01
Full Text Available In underground mining of solid minerals becoming increasingly common development system with stowing hardening mixtures. In this case the natural ore array after it is replaced by an artificial excavation of solidified filling mixture consisting of binder, aggregates and water. Such a mixture is prepared on the surface on special stowing complexes and transported underground at special stowing pipelines. However, it is transported to the horizons of a few kilometers, which requires a sustainable mode of motion of such a mixture in the pipeline. Hardening stowing mixture changes its rheological characteristics over time, which complicates the calculation of the parameters of pipeline transportation. The article suggests a method of determining the initial parameters of such mixtures: the status coefficient, indicator of transportability, coefficient of hydrodynamic resistance to motion of the mixture. These indicators characterize the mixture in terms of the possibility to transport it through pipes. On the basis of these indicators is proposed methodology for calculating the parameters of pipeline transport hardening filling mixtures in drift mode when traffic on the horizontal part of the mixture under pressure column of the mixture in the vertical part of the backfill of the pipeline. This technique allows stable operation is guaranteed to provide pipeline transportation.
Mamyrin, B.A.; Shmikk, D.V.
1979-01-01
A description and operating principle of a linear mass reflectron with V-form trajectory of ion motion -a new non-magnetic time-of-flight mass spectrometer with high resolution are presented. The ion-optical system of the device consists of an ion source with ionization by electron shock, of accelerating gaps, reflector gaps, a drift space and ion detector. Ions move in the linear mass refraction along the trajectories parallel to the axis of the analyzer chamber. The results of investigations into the experimental device are given. With an ion drift length of 0.6 m the device resolution is 1200 with respect to the peak width at half-height. Small-sized mass spectrometric transducers with high resolution and sensitivity may be designed on the base of the linear mass reflectron principle
Olver, Peter J
2018-01-01
This textbook develops the essential tools of linear algebra, with the goal of imparting technique alongside contextual understanding. Applications go hand-in-hand with theory, each reinforcing and explaining the other. This approach encourages students to develop not only the technical proficiency needed to go on to further study, but an appreciation for when, why, and how the tools of linear algebra can be used across modern applied mathematics. Providing an extensive treatment of essential topics such as Gaussian elimination, inner products and norms, and eigenvalues and singular values, this text can be used for an in-depth first course, or an application-driven second course in linear algebra. In this second edition, applications have been updated and expanded to include numerical methods, dynamical systems, data analysis, and signal processing, while the pedagogical flow of the core material has been improved. Throughout, the text emphasizes the conceptual connections between each application and the un...
Banach, S
1987-01-01
This classic work by the late Stefan Banach has been translated into English so as to reach a yet wider audience. It contains the basics of the algebra of operators, concentrating on the study of linear operators, which corresponds to that of the linear forms a1x1 + a2x2 + ... + anxn of algebra.The book gathers results concerning linear operators defined in general spaces of a certain kind, principally in Banach spaces, examples of which are: the space of continuous functions, that of the pth-power-summable functions, Hilbert space, etc. The general theorems are interpreted in various mathematical areas, such as group theory, differential equations, integral equations, equations with infinitely many unknowns, functions of a real variable, summation methods and orthogonal series.A new fifty-page section (``Some Aspects of the Present Theory of Banach Spaces'''') complements this important monograph.
Høskuldsson, Agnar
1996-01-01
Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four of these cri......Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four...... the basic problems in determining the dimension of linear models. Then each of the eight measures are treated. The results are illustrated by examples....
Linear programming using Matlab
Ploskas, Nikolaos
2017-01-01
This book offers a theoretical and computational presentation of a variety of linear programming algorithms and methods with an emphasis on the revised simplex method and its components. A theoretical background and mathematical formulation is included for each algorithm as well as comprehensive numerical examples and corresponding MATLAB® code. The MATLAB® implementations presented in this book are sophisticated and allow users to find solutions to large-scale benchmark linear programs. Each algorithm is followed by a computational study on benchmark problems that analyze the computational behavior of the presented algorithms. As a solid companion to existing algorithmic-specific literature, this book will be useful to researchers, scientists, mathematical programmers, and students with a basic knowledge of linear algebra and calculus. The clear presentation enables the reader to understand and utilize all components of simplex-type methods, such as presolve techniques, scaling techniques, pivoting ru...
Anon.
1994-01-01
The aim of the TESLA (TeV Superconducting Linear Accelerator) collaboration (at present 19 institutions from seven countries) is to establish the technology for a high energy electron-positron linear collider using superconducting radiofrequency cavities to accelerate its beams. Another basic goal is to demonstrate that such a collider can meet its performance goals in a cost effective manner. For this the TESLA collaboration is preparing a 500 MeV superconducting linear test accelerator at the DESY Laboratory in Hamburg. This TTF (TESLA Test Facility) consists of four cryomodules, each approximately 12 m long and containing eight 9-cell solid niobium cavities operating at a frequency of 1.3 GHz
Single Molecule Electronics and Devices
Tsutsui, Makusu; Taniguchi, Masateru
2012-01-01
The manufacture of integrated circuits with single-molecule building blocks is a goal of molecular electronics. While research in the past has been limited to bulk experiments on self-assembled monolayers, advances in technology have now enabled us to fabricate single-molecule junctions. This has led to significant progress in understanding electron transport in molecular systems at the single-molecule level and the concomitant emergence of new device concepts. Here, we review recent developments in this field. We summarize the methods currently used to form metal-molecule-metal structures and some single-molecule techniques essential for characterizing molecular junctions such as inelastic electron tunnelling spectroscopy. We then highlight several important achievements, including demonstration of single-molecule diodes, transistors, and switches that make use of electrical, photo, and mechanical stimulation to control the electron transport. We also discuss intriguing issues to be addressed further in the future such as heat and thermoelectric transport in an individual molecule. PMID:22969345
Vibrational relaxation in OCS mixtures
Simpson, C.J.S.M.; Gait, P.D.; Simmie, J.M.
1976-01-01
Experimental measurements are reported of vibrational relaxation times which may be used to show whether there is near resonant vibration-rotation energy transfer between OCS and H 2 , D 2 or HD. Vibrational relaxation times have been measured in OCS and OCS mixtures over the temperature range 360 to 1000 K using a shock tube and a laser schlieren system. The effectiveness of the additives in reducing the relaxation time of OCS is in the order 4 He 3 He 2 2 and HD. Along this series the effect of an increase in temperature changes from the case of speeding up the rate with 4 He to retarding it with D 2 , HD and H 2 . There is no measurable difference in the effectiveness of n-D 2 and o-D 2 and little, or no, difference between n-H 2 and p-H 2 . Thus the experimental results do not give clear evidence for rotational-vibration energy transfer between hydrogen and OCS. This contrasts with the situation for CO 2 + H 2 mixtures. (author)
Supercritical Water Mixture (SCWM) Experiment
Hicks, Michael C.; Hegde, Uday G.
2012-01-01
The subject presentation, entitled, Supercritical Water Mixture (SCWM) Experiment, was presented at the International Space Station (ISS) Increment 33/34 Science Symposium. This presentation provides an overview of an international collaboration between NASA and CNES to study the behavior of a dilute aqueous solution of Na2SO4 (5% w) at near-critical conditions. The Supercritical Water Mixture (SCWM) investigation, serves as important precursor work for subsequent Supercritical Water Oxidation (SCWO) experiments. The SCWM investigation will be performed in DECLICs High Temperature Insert (HTI) for the purpose of studying critical fluid phenomena at high temperatures and pressures. The HTI includes a completely sealed and integrated test cell (i.e., Sample Cell Unit SCU) that will contain approximately 0.3 ml of the aqueous test solution. During the sequence of tests, scheduled to be performed in FY13, temperatures and pressures will be elevated to critical conditions (i.e., Tc = 374C and Pc = 22 MPa) in order to observe salt precipitation, precipitate agglomeration and precipitate transport in the presence of a temperature gradient without the influences of gravitational forces. This presentation provides an overview of the motivation for this work, a description of the DECLIC HTI hardware, the proposed test sequences, and a brief discussion of the scientific research objectives.
Linearly Adjustable International Portfolios
Fonseca, R. J.; Kuhn, D.; Rustem, B.
2010-09-01
We present an approach to multi-stage international portfolio optimization based on the imposition of a linear structure on the recourse decisions. Multiperiod decision problems are traditionally formulated as stochastic programs. Scenario tree based solutions however can become intractable as the number of stages increases. By restricting the space of decision policies to linear rules, we obtain a conservative tractable approximation to the original problem. Local asset prices and foreign exchange rates are modelled separately, which allows for a direct measure of their impact on the final portfolio value.
Linearly Adjustable International Portfolios
Fonseca, R. J.; Kuhn, D.; Rustem, B.
2010-01-01
We present an approach to multi-stage international portfolio optimization based on the imposition of a linear structure on the recourse decisions. Multiperiod decision problems are traditionally formulated as stochastic programs. Scenario tree based solutions however can become intractable as the number of stages increases. By restricting the space of decision policies to linear rules, we obtain a conservative tractable approximation to the original problem. Local asset prices and foreign exchange rates are modelled separately, which allows for a direct measure of their impact on the final portfolio value.
Barkman, W.E.; Adams, W.Q.; Berrier, B.R.
1978-01-01
A linear induction motor has been operated on a test bed with a feedback pulse resolution of 5 nm (0.2 μin). Slewing tests with this slide drive have shown positioning errors less than or equal to 33 nm (1.3 μin) at feedrates between 0 and 25.4 mm/min (0-1 ipm). A 0.86-m (34-in)-stroke linear motor is being investigated, using the SPACO machine as a test bed. Initial results were encouraging, and work is continuing to optimize the servosystem compensation
Hogben, Leslie
2013-01-01
With a substantial amount of new material, the Handbook of Linear Algebra, Second Edition provides comprehensive coverage of linear algebra concepts, applications, and computational software packages in an easy-to-use format. It guides you from the very elementary aspects of the subject to the frontiers of current research. Along with revisions and updates throughout, the second edition of this bestseller includes 20 new chapters.New to the Second EditionSeparate chapters on Schur complements, additional types of canonical forms, tensors, matrix polynomials, matrix equations, special types of
Linear Algebra Thoroughly Explained
Vujičić, Milan
2008-01-01
Linear Algebra Thoroughly Explained provides a comprehensive introduction to the subject suitable for adoption as a self-contained text for courses at undergraduate and postgraduate level. The clear and comprehensive presentation of the basic theory is illustrated throughout with an abundance of worked examples. The book is written for teachers and students of linear algebra at all levels and across mathematics and the applied sciences, particularly physics and engineering. It will also be an invaluable addition to research libraries as a comprehensive resource book for the subject.
Assessment of competition and yield advantage in addition series of barley variety mixtures
Kari Jokinen
1991-09-01
Full Text Available In an addition series experiment the competition between three barley varieties (Agneta, Arra and Porno and the yield performance of mixtures were evaluated. Also two levels of nitrogen fertilization (50 and 100 kgN/ha were applied. Two approaches (the replacement series and the linear regression equation were used to analyse the competitive relationship based on grain yields in two-component mixtures. In three component mixtures the replacement series approach was applied. Both methods showed a similar dominance order of the varieties with Arra always being dominant and Agneta subordinate. The relationship between varieties was independent of the number of varieties in the mixture. Increase in available nitrogen strengthened the competitiveness of Arra especially in the dense, two-variety mixtures. Some mixtures over yielded but the differences were not statistically significant. The yield advantage based on relative yield total or on the ratio of actual and expected yield was greatest when the density and nitrogen fertilization were low and especially when one component in the mixture was a rather low yielding variety (Agneta. The land equivalent ratios (LER (the reference pure culture yield was the maximum yield of each variety were close to one, suggesting that under optimal growing conditions the yield advantage of barley varietal mixtures is marginal.
Linear and Nonlinear Multiset Canonical Correlation Analysis (invited talk)
Hilger, Klaus Baggesen; Nielsen, Allan Aasbjerg; Larsen, Rasmus
2002-01-01
This paper deals with decompositioning of multiset data. Friedman's alternating conditional expectations (ACE) algorithm is extended to handle multiple sets of variables of different mixtures. The new algorithm finds estimates of the optimal transformations of the involved variables that maximize...... the sum of the pair-wise correlations over all sets. The new algorithm is termed multi-set ACE (MACE) and can find multiple orthogonal eigensolutions. MACE is a generalization of the linear multiset correlations analysis (MCCA). It handles multivariate multisets of arbitrary mixtures of both continuous...
2013-05-10
AND VICTIM- ~ vAP BLAMING 4. AMERICA, LINEARLY CYCUCAL AF IMT 1768, 19840901, V5 PREVIOUS EDITION WILL BE USED. C2C Jessica Adams Dr. Brissett...his desires, his failings, and his aspirations follow the same general trend throughout history and throughout cultures. The founding fathers sought
Southworth, B.
1985-01-01
The peak of the construction phase of the Stanford Linear Collider, SLC, to achieve 50 GeV electron-positron collisions has now been passed. The work remains on schedule to attempt colliding beams, initially at comparatively low luminosity, early in 1987. (orig./HSI).
Mafra Neto, F.
1992-01-01
The dose of gamma radiation from a linear source of cesium 137 is obtained, presenting two difficulties: oblique filtration of radiation when cross the platinum wall, in different directions, and dose connection due to the scattering by the material mean of propagation. (C.G.C.)
Resistors Improve Ramp Linearity
Kleinberg, L. L.
1982-01-01
Simple modification to bootstrap ramp generator gives more linear output over longer sweep times. New circuit adds just two resistors, one of which is adjustable. Modification cancels nonlinearities due to variations in load on charging capacitor and due to changes in charging current as the voltage across capacitor increases.
LINEAR COLLIDERS: 1992 workshop
Settles, Ron; Coignet, Guy
1992-01-01
As work on designs for future electron-positron linear colliders pushes ahead at major Laboratories throughout the world in a major international collaboration framework, the LC92 workshop held in Garmisch Partenkirchen this summer, attended by 200 machine and particle physicists, provided a timely focus
Brameier, Markus
2007-01-01
Presents a variant of Genetic Programming that evolves imperative computer programs as linear sequences of instructions, in contrast to the more traditional functional expressions or syntax trees. This book serves as a reference for researchers, but also contains sufficient introduction for students and those who are new to the field
Dobbs, David E.
2013-01-01
A direct method is given for solving first-order linear recurrences with constant coefficients. The limiting value of that solution is studied as "n to infinity." This classroom note could serve as enrichment material for the typical introductory course on discrete mathematics that follows a calculus course.
Takeda, Seishi
1992-01-01
The status of R and D of future e + e - linear colliders proposed by the institutions throughout the world is described including the JLC, NLC, VLEPP, CLIC, DESY/THD and TESLA projects. The parameters and RF sources are discussed. (G.P.) 36 refs.; 1 tab
Emision of Cl2* molecules in a barrier discharge
Avdeev, S M; Erofeev, M V; Sosnin, E A; Tarasenko, V F
2008-01-01
The energy and spectral parameters of emission of a barrier discharge in chlorine and its mixtures with inert gases are studied experimentally. The barrier discharge in chlorine was homogeneous at pressures up to ∼9 Torr and its spectrum contained the 3 Π 2g → 3 Π 2u , 3 Π 2g → 3 Σ 2u + and 1 Σ u + → 1 Σ g + bands of Cl 2 * molecules. After the addition of an inert gas, the 257.8-nm 3 Π 2g → 3 Π 2u band made the main contribution to the spectrum. The maximum efficiency and power of the Cl 2 excilamp were obtained for the chlorine-argon mixture and amounted to 0.7% and 1.3 W, respectively. (laser applications and other topics in quantum electronics)
On the origin of organic molecules in interstellar space and some of its consequences
Johansson, K.L.V.
1981-01-01
The possible sources of complex organic molecules observed in the interstellar space are discussed. It is found that a leakage from lifebearing planets cannot possibly explain the observed amounts of complex organic molecules. They are probably formed in interstellar clouds, either free in space or on the surface of grains. This opens the possibility that planets (also the earth) moving through such clouds may have collected appreciable amounts of complex organic molecules. It would therefore be feasible to perform experiments like the Urey-Miller's, starting with a considerably more complex mixture than the traditional one. (Auth.)
Investigation on the structure of liquid N-methylformamide-dimethylsulfoxide mixtures
Cordeiro, Joao M.M., E-mail: cordeiro@dfq.feis.unesp.br [ISIS Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxon OX11 0QX (United Kingdom); Soper, Alan K. [ISIS Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, Oxon OX11 0QX (United Kingdom)
2011-03-18
Graphical abstract: Structure of liquid NMF and DMSO mixtures investigated using a combination of neutron diffraction techniques augmented with isotopic substitution and empirical potential structure refinement simulations. Research highlights: {yields} NMF-DMSO mixture is a well-structured liquid. {yields} The liquid structure is driven by strong hydrogen bonds. {yields} There is a preference for NMF-DMSO hydrogen bonding compared to the NMF-NMF. {yields} There are very stable NMF-DMSO dimers dispersed through the liquid. {yields} The peptide structure is very well solvated in DMSO. - Abstract: The structures of liquid mixtures of N-methylformamide (NMF) and dimethyl sulfoxide (DMSO) at two concentrations (80% and 50% NMF) are investigated using a combination of neutron diffraction augmented with isotopic substitution and empirical potential structure refinement simulations. The results indicate that the NMF and DMSO molecules are hydrogen-bonded to one another with a preference for NMF-DMSO hydrogen bonding, compared to the NMF-NMF ones. The liquid is orientationally structured as a consequence of these hydrogen bonds between molecules. NMF-DMSO dimers are very stable species in the bulk of the mixture. The structure of the dimers is such that the angle between the molecular dipole moments is around 60{sup o}. The NMF molecules are well solvated in DMSO with potential implications for peptides solvation in this solvent.
Investigation on the structure of liquid N-methylformamide-dimethylsulfoxide mixtures
Cordeiro, Joao M.M.; Soper, Alan K.
2011-01-01
Graphical abstract: Structure of liquid NMF and DMSO mixtures investigated using a combination of neutron diffraction techniques augmented with isotopic substitution and empirical potential structure refinement simulations. Research highlights: → NMF-DMSO mixture is a well-structured liquid. → The liquid structure is driven by strong hydrogen bonds. → There is a preference for NMF-DMSO hydrogen bonding compared to the NMF-NMF. → There are very stable NMF-DMSO dimers dispersed through the liquid. → The peptide structure is very well solvated in DMSO. - Abstract: The structures of liquid mixtures of N-methylformamide (NMF) and dimethyl sulfoxide (DMSO) at two concentrations (80% and 50% NMF) are investigated using a combination of neutron diffraction augmented with isotopic substitution and empirical potential structure refinement simulations. The results indicate that the NMF and DMSO molecules are hydrogen-bonded to one another with a preference for NMF-DMSO hydrogen bonding, compared to the NMF-NMF ones. The liquid is orientationally structured as a consequence of these hydrogen bonds between molecules. NMF-DMSO dimers are very stable species in the bulk of the mixture. The structure of the dimers is such that the angle between the molecular dipole moments is around 60 o . The NMF molecules are well solvated in DMSO with potential implications for peptides solvation in this solvent.
Dielectric properties of water in Triton X-100 (nonionic detergent)-water mixtures
Asami, Koji
2007-01-01
Dielectric measurements were carried out for mixtures of Triton X-100 (TX, a nonionic detergent with a poly(ethylene oxide) chain) and water with or without electrolytes over a frequency range of 1 MHz to 10 GHz to study the structure and dynamics of water molecules in the mixtures. Dielectric relaxation was found above 100 MHz, being assigned to the dielectric relaxation of water. The intensity of the dielectric relaxation was proportional to the water content above 0 deg. C. Below the freezing temperature of bulk water, the relaxation intensity decreased at TX concentrations (C TX ) below 50 wt% at -10 deg. Cand below 60 wt% at -20 deg. Cbecause frozen water shifts the dielectric relaxation to a frequency region far below 1 MHz. This indicated that there is no bulk water at C TX above 50 wt% and that at least two water molecules per ethylene oxide (EO) unit are tightly associated with the ethylene oxide chain. The low-frequency conductivity of the mixtures of TX and electrolyte solutions was well represented by Bruggeman's mixture equation at C TX below 40 wt%, if two water molecules per EO unit form an insulating shell surrounding TX micelles
Spin tunneling in magnetic molecules
Kececioglu, Ersin
In this thesis, we will focus on spin tunneling in a family of systems called magnetic molecules such as Fe8 and Mn12. This is comparatively new, in relation to other tunneling problems. Many issues are not completely solved and/or understood yet. The magnetic molecule Fe 8 has been observed to have a rich pattern of degeneracies in its magnetic spectrum. We focus on these degeneracies from several points of view. We start with the simplest anisotropy Hamiltonian to describe the Fe 8 molecule and extend our discussion to include higher order anisotropy terms. We give analytical expressions as much as we can, for the degeneracies in the semi-classical limit in both cases. We reintroduce jump instantons to the instanton formalism. Finally, we discuss the effect of the environment on the molecule. Our results, for all different models and techniques, agree well with both experimental and numerical results.
Experimental decoherence in molecule interferometry
Hackermueller, L.; Hornberger, K.; Stibor, A.; Zeilinger, A.; Arndt, M.; Kiesewetter, G.
2005-01-01
Full text: We present three mechanisms of decoherence that occur quite naturally in matter wave interferometer with large molecules. One way molecules can lose coherence is through collision with background gas particles. We observe a loss of contrast with increasing background pressure for various types of gases. We can understand this phenomenon quantitatively with a new model for collisional decoherence which corrects older models by a factor of 2 π;. The second experiment studies the thermal emission of photons related to the high internal energy of the interfering molecules. When sufficiently many or sufficiently short photons are emitted inside the interferometer, the fringe contrast is lost. We can continuously vary the temperature of the molecules and compare the loss of contrast with a model based on decoherence theory. Again we find good quantitative agreement. A third mechanism that influences our interference pattern is dephasing due to vibrations of the interference gratings. By adding additional vibrations we study this effect in more detail. (author)
Small-molecule azomethines: Organic photovoltaics via Schiff base condensation chemistry
Petrus, M.L.; Bouwer, R.K.M.; Lafont, U.; Athanasopoulos, S.; Greenham, N.C.; Dingemans, T.J.
2014-01-01
Conjugated small-molecule azomethines for photovoltaic applications were prepared via Schiff base condensation chemistry. Bulk heterojunction (BHJ) devices exhibit efficiencies of 1.2% with MoOx as the hole-transporting layer. The versatility and simplicity of the chemistry is illustrated by preparing a photovoltaic device directly from the reaction mixture without any form of workup.
Scale and shape mixtures of multivariate skew-normal distributions
Arellano-Valle, Reinaldo B.
2018-02-26
We introduce a broad and flexible class of multivariate distributions obtained by both scale and shape mixtures of multivariate skew-normal distributions. We present the probabilistic properties of this family of distributions in detail and lay down the theoretical foundations for subsequent inference with this model. In particular, we study linear transformations, marginal distributions, selection representations, stochastic representations and hierarchical representations. We also describe an EM-type algorithm for maximum likelihood estimation of the parameters of the model and demonstrate its implementation on a wind dataset. Our family of multivariate distributions unifies and extends many existing models of the literature that can be seen as submodels of our proposal.
A numerical study of blood flow using mixture theory
Wu, Wei-Tao; Aubry, Nadine; Massoudi, Mehrdad; Kim, Jeongho; Antaki, James F.
2014-01-01
In this paper, we consider the two dimensional flow of blood in a rectangular microfluidic channel. We use Mixture Theory to treat this problem as a two-component system: One component is the red blood cells (RBCs) modeled as a generalized Reiner–Rivlin type fluid, which considers the effects of volume fraction (hematocrit) and influence of shear rate upon viscosity. The other component, plasma, is assumed to behave as a linear viscous fluid. A CFD solver based on OpenFOAM® was developed and ...
Photoionization of atoms and molecules
Samson, J.A.R.
1976-01-01
A literature review on the present state of knowledge in photoionization is presented. Various experimental techniques that have been developed to study photoionization, such as fluorescence and photoelectron spectroscopy, mass spectroscopy, are examined. Various atoms and molecules were chosen to illustrate these techniques, specifically helium and xenon atoms and hydrogen molecules. Specialized photoionization such as in positive and negative ions, excited states, and free radicals is also treated. Absorption cross sections and ionization potentials are also discussed
Low pressure tritiation of molecules
Moran, T.F.; Powers, J.C.; Lively, M.O.
1980-01-01
A method is described of tritiating sensitive biological molecules by depositing molecules of the substance to be tritiated on a supporting substrate in an evacuated vacuum chamber near, but not in the path of, an electron beam which traverses the chamber, admitting tritium gas into the chamber, and subjecting the tritium to the electron beam. Vibrationally excited tritium gas species are generated which collide and react with the substance thus incorporating tritium atoms into the substance. (U.K.)
EDITORIAL: Focus on Cold and Ultracold Molecules FOCUS ON COLD AND ULTRACOLD MOLECULES
Carr, Lincoln D.; Ye, Jun
2009-05-01
Robin Côté Single-photon molecular cooling Edvardas Narevicius, S Travis Bannerman and Mark G Raizen Quantum simulations of extended Hubbard models with dipolar crystals M Ortner, A Micheli, G Pupillo and P Zoller Collisional and molecular spectroscopy in an ultracold Bose-Bose mixture G Thalhammer, G Barontini, J Catani, F Rabatti, C Weber, A Simoni, F Minardi and M Inguscio Multi-channel modelling of the formation of vibrationally cold polar KRb molecules Svetlana Kotochigova, Eite Tiesinga and Paul S Julienne Formation of ultracold, highly polar X1Σ+ NaCs molecules C Haimberger, J Kleinert, P Zabawa, A Wakim and N P Bigelow Quantum polarization spectroscopy of correlations in attractive fermionic gases T Roscilde, M Rodríguez, K Eckert, O Romero-Isart, M Lewenstein, E Polzik and A Sanpera Inelastic semiclassical collisions in cold dipolar gases Michael Cavagnero and Catherine Newell Quasi-universal dipolar scattering in cold and ultracold gases J L Bohn, M Cavagnero and C Ticknor Stark deceleration of lithium hydride molecules S K Tokunaga, J M Dyne, E A Hinds and M R Tarbutt Molecular vibrational cooling by optical pumping with shaped femtosecond pulses D Sofikitis, S Weber, A Fioretti, R Horchani, M Allegrini, B Chatel, D Comparat and P Pillet Deeply bound ultracold molecules in an optical lattice Johann G Danzl, Manfred J Mark, Elmar Haller, Mattias Gustavsson, Russell Hart, Andreas Liem, Holger Zellmer and Hanns-Christoph Nägerl Toward the production of quantum degenerate bosonic polar molecules, 41K87Rb K Aikawa, D Akamatsu, J Kobayashi, M Ueda, T Kishimoto and S Inouye Influence of a Feshbach resonance on the photoassociation of LiCs J Deiglmayr, P Pellegrini, A Grochola, M Repp, R Côté, O Dulieu, R Wester and M Weidemüller The kinematic cooling of molecules with laser-cooled atoms Ken Takase, Larry A Rahn, David W Chandler and Kevin E Strecker Coherent collapses of dipolar Bose-Einstein condensates for different trap geometries J Metz, T Lahaye, B Fr
Ion transmission in a linear radiofrequency spectrometer
Gomet, J.-C.
1975-01-01
A linear radiofrequency spectrometer is used for the purpose of experimental determination of the absolute ionization cross sections of various ions obtained by electron impact on polyatomic molecules. The transmission of the apparatus is studied: it does not only depend on the mass resolution of the spectrometer, but also on the nature of ions. It is affected by charge transfers, especially for the parent ions. An empiric way of correction of the apparatus function is given which allows the use at 10 -6 Torr [fr
Pittion-Rossillon, Gerard
1982-01-01
The free energy for mixtures of about ten species which are chemically reacting is calculated. In order to have accurate results near the freezing line, excess properties are deduced from a modern statistical mechanics theory. Intermolecular potentials for like molecules are fitted to give good agreement with shock experiments in pure liquid samples, and mixture properties come naturally from the theory. The stationary Chapman-Jouguet detonation wave is calculated with a chemical equilibrium computer code and results are in good agreement with experiment for a lot of various explosives. One then study gas-gas equilibria in a binary mixture and show the extreme sensitivity of theoretical phase diagrams to the hypothesis of the model (author) [fr
Tian, Dayong [State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092 (China); Department of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000 (China); Lin, Zhifen, E-mail: lzhifen@tongji.edu.cn [State Key Laboratory of Pollution Control and Resource Reuse, College of Environmental Science and Engineering, Tongji University, Shanghai 200092 (China); Zhou, Xianghong [Department of Public Management, Tongji University, Shanghai 200092 (China); Yin, Daqiang [Key Laboratory of Yangtze River Water Environment, Ministry of Education, College of Environmental Science and Engineering, Tongji University, Shanghai 200092 (China)
2013-10-15
Intracellular chemical reaction of chemical mixtures is one of the main reasons that cause synergistic or antagonistic effects. However, it still remains unclear what the influencing factors on the intracellular chemical reaction are, and how they influence on the toxicological mechanism of chemical mixtures. To reveal this underlying toxicological mechanism of chemical mixtures, a case study on mixture toxicity of cyanogenic toxicants and aldehydes to Photobacterium phosphoreum was employed, and both their joint effects and mixture toxicity were observed. Then series of two-step linear regressions were performed to describe the relationships between joint effects, the expected additive toxicities and descriptors of individual chemicals (including concentrations, binding affinity to receptors, octanol/water partition coefficients). Based on the quantitative relationships, the underlying joint toxicological mechanisms were revealed. The result shows that, for mixtures with their joint effects resulting from intracellular chemical reaction, their underlying toxicological mechanism depends on not only their interaction with target proteins, but also their transmembrane actions and their concentrations. In addition, two generic points of toxicological mechanism were proposed including the influencing factors on intracellular chemical reaction and the difference of the toxicological mechanism between single reactive chemicals and their mixtures. This study provided an insight into the understanding of the underlying toxicological mechanism for chemical mixtures with intracellular chemical reaction. - Highlights: • Joint effects of nitriles and aldehydes at non-equitoxic ratios were determined. • A novel descriptor, ligand–receptor interaction energy (E{sub binding}), was employed. • Quantitative relationships for mixtures were developed based on a novel descriptor. • The underlying toxic mechanism was revealed based on quantitative relationships. • Two
Tian, Dayong; Lin, Zhifen; Zhou, Xianghong; Yin, Daqiang
2013-01-01
Intracellular chemical reaction of chemical mixtures is one of the main reasons that cause synergistic or antagonistic effects. However, it still remains unclear what the influencing factors on the intracellular chemical reaction are, and how they influence on the toxicological mechanism of chemical mixtures. To reveal this underlying toxicological mechanism of chemical mixtures, a case study on mixture toxicity of cyanogenic toxicants and aldehydes to Photobacterium phosphoreum was employed, and both their joint effects and mixture toxicity were observed. Then series of two-step linear regressions were performed to describe the relationships between joint effects, the expected additive toxicities and descriptors of individual chemicals (including concentrations, binding affinity to receptors, octanol/water partition coefficients). Based on the quantitative relationships, the underlying joint toxicological mechanisms were revealed. The result shows that, for mixtures with their joint effects resulting from intracellular chemical reaction, their underlying toxicological mechanism depends on not only their interaction with target proteins, but also their transmembrane actions and their concentrations. In addition, two generic points of toxicological mechanism were proposed including the influencing factors on intracellular chemical reaction and the difference of the toxicological mechanism between single reactive chemicals and their mixtures. This study provided an insight into the understanding of the underlying toxicological mechanism for chemical mixtures with intracellular chemical reaction. - Highlights: • Joint effects of nitriles and aldehydes at non-equitoxic ratios were determined. • A novel descriptor, ligand–receptor interaction energy (E binding ), was employed. • Quantitative relationships for mixtures were developed based on a novel descriptor. • The underlying toxic mechanism was revealed based on quantitative relationships. • Two generic
Theoretical studies of the C4 molecule
Ritchie, J.P.; King, H.F.; Young, W.S.
1985-01-01
Optimized geometries and relative energies for three states of the C 4 molecule have been obtained from single-reference configuration interaction (SRCI) calculations. At the SRCI level, a rhombic form is calculated to lie 1.1 kcal below the triplet form; consideration of the Davidson correction reduces this difference to 0.4 kcal, while more complete basis sets are expected to increase the difference only by about 0.2 kcal. Consideration of these effects and difference in zero-point energy leads to a final estimated splitting of 1.2 kcal, favoring the rhombus. To aid the determination of the ground state, preliminary estimates of the lowest optical transitions were obtained from SRCI calculations and vibrational frequencies were obtained from SCF calculations. Comparison of the calculated results with experimentally obtained spectra suggest the possibility that both the linear triplet and the rhombus may have already been observed. 19 refs., 4 figs., 4 tabs
Da Silva Pinto, P.S.; Eustache, R.P.; Audenaert, M.; Bernassau, J.M.
1996-01-01
This work deals with carbon 13 nuclear magnetic resonance chemical shifts empiric calculations by multi linear regression and molecular modeling. The multi linear regression is indeed one way to obtain an equation able to describe the behaviour of the chemical shift for some molecules which are in the data base (rigid molecules with carbons). The methodology consists of structures describer parameters definition which can be bound to carbon 13 chemical shift known for these molecules. Then, the linear regression is used to determine the equation significant parameters. This one can be extrapolated to molecules which presents some resemblances with those of the data base. (O.L.). 20 refs., 4 figs., 1 tab
Dielectric relaxation studies of some primary alcohols and their mixture with water
Ahmad, S.S.; Yaqub, M.
2003-01-01
The complex dielectric constant of ethyl alcohol, methyl alcohol and 1- propanol and their mixtures with water of different concentration, (0 to 100% by weight) at the temperature of 303K has been evaluated, within the frequency range of (100KHz- 100 MHz). Moreover, the viscosity mu of each alcohol and its mixture with water have been measured at this temperature. The dielectric properties have been evaluated by Hartshorn and Ward apparatus. The purpose of this work is to study the influence of aliphatic group, size and shape on the extent of hydrogen bonding and also to obtain the thermodynamic data on hydrogen bond formation in the pure liquid state and its mixture. The width of the semicircle plot determines the distribution of average relaxation time. Dielectric relaxation time in pure alcohols and their water mixture has been calculated from the respected Cole-Cole plot and dielectric data. A single relaxation time of 117.16ps has been obtained for the molecules of pure methanol, whereas, the dielectric data of prophyl alcohol which indicates the viscosity water have been measured at the temperature 303 K. The dielectric properties in distribution of relaxation time, which is in good agreement with the Davidson-cole representation. The molecules in liquid mixture within frequency range, the mixture has more than one relaxation item, leading to the shortening of main relaxation time as compared with the pure alcohol and broadening of the complex permitivity spectra. The dependence of the dielectric relaxation on composition shows a remarkable behavior. Results are discussed in the light of H-bonded molecules. (author)
Finite-dimensional linear algebra
Gockenbach, Mark S
2010-01-01
Some Problems Posed on Vector SpacesLinear equationsBest approximationDiagonalizationSummaryFields and Vector SpacesFields Vector spaces Subspaces Linear combinations and spanning sets Linear independence Basis and dimension Properties of bases Polynomial interpolation and the Lagrange basis Continuous piecewise polynomial functionsLinear OperatorsLinear operatorsMore properties of linear operatorsIsomorphic vector spaces Linear operator equations Existence and uniqueness of solutions The fundamental theorem; inverse operatorsGaussian elimination Newton's method Linear ordinary differential eq
Latent log-linear models for handwritten digit classification.
Deselaers, Thomas; Gass, Tobias; Heigold, Georg; Ney, Hermann
2012-06-01
We present latent log-linear models, an extension of log-linear models incorporating latent variables, and we propose two applications thereof: log-linear mixture models and image deformation-aware log-linear models. The resulting models are fully discriminative, can be trained efficiently, and the model complexity can be controlled. Log-linear mixture models offer additional flexibility within the log-linear modeling framework. Unlike previous approaches, the image deformation-aware model directly considers image deformations and allows for a discriminative training of the deformation parameters. Both are trained using alternating optimization. For certain variants, convergence to a stationary point is guaranteed and, in practice, even variants without this guarantee converge and find models that perform well. We tune the methods on the USPS data set and evaluate on the MNIST data set, demonstrating the generalization capabilities of our proposed models. Our models, although using significantly fewer parameters, are able to obtain competitive results with models proposed in the literature.
Thermal ion-molecule reactions in oxygen-containing molecules
Kumakura, Minoru
1981-02-01
The energetics of ions and the thermal ion-molecule reactions in oxygen-containing molecules have been studied with a modified time-of-flight mass spectrometer. It was found that the translational energy of ion can be easily obtained from analysis of the decay curve using the time-of-flight mass spectrometer. The condensation-elimination reactions proceeded via cross- and homo-elimination mechanism in which the nature of intermediate-complex could be correlated with the nature of reactant ion. It was elucidated that behavior of poly-atomic oxygen-containing ions on the condensation-elimination reactions is considerably influenced by their oxonium ion structures having functional groups. In addition, the rate constants of the condensation-elimination reactions have affected with the energy state of reactant ion and the dipole moment and/or the polarizability of neutral molecule. It was clarified that the rate constants of the ion-molecule clustering reactions in poly-atomic oxygen-containing molecules such as cyclic ether of six member rings are very large and the cluster ions are stable owing to the large number of vibrational degree of freedom in the cluster ions. (author)
Linear optical response of finite systems using multishift linear system solvers
Hübener, Hannes; Giustino, Feliciano [Department of Materials, University of Oxford, Oxford OX1 3PH (United Kingdom)
2014-07-28
We discuss the application of multishift linear system solvers to linear-response time-dependent density functional theory. Using this technique the complete frequency-dependent electronic density response of finite systems to an external perturbation can be calculated at the cost of a single solution of a linear system via conjugate gradients. We show that multishift time-dependent density functional theory yields excitation energies and oscillator strengths in perfect agreement with the standard diagonalization of the response matrix (Casida's method), while being computationally advantageous. We present test calculations for benzene, porphin, and chlorophyll molecules. We argue that multishift solvers may find broad applicability in the context of excited-state calculations within density-functional theory and beyond.
Energy distribution in dissociations of polyatomic molecules
Koernig, S.A.
1989-01-01
In this thesis studies are reported of fragmentation processes in polyatomic molecules. In order to find out which dessocaciation reactions take place, how they are brought about by the internal energy of the reactant, and to investigate the structure of the dissociating 'transition state', the fragment mass and the corresponding kinetic energy release (KER) are determined by differential translational spectroscopy using a position and time sensitive two-particle coincidence detector. The results are interpreted using the statistical theory of unimolecular dissociation. It turns out that the standard assumptions of the theory, especially in calculating KER-distributions, are not realistic in all molecules considered. Dissociation is induced by the neutralization with alkali metal vapour. In ch. 2 the experimental method and the analysis of the data (dissociation pathways, branching ratios and ε-d-distributions) are introduced and exemplified by measurements of cyclohexane, which represents the upper limit in precursor and fragment mass accessible in the apparatus. In ch. 3 a study is reported of the molecules methylchloride (CH 3 Cl) and the acetylradical (CH 3 CO). In spite of their similar geometric structures, completely different dissociation mechanisms have been found. Methylchloride dissociates via a repulsive state; acetyl radicals show energy scrambling. The energy distribution from dissociating acetyl exemplifies dynamical effects in the dissociation. In ch. 4 an investigation of a number of prototype hydrocarbons is presented. The dissociation pathways of several small linear alkanes indicate that neutralization takes place to unknown repulsive potentials, of which the position and steepness are determined from the kinetic energy release. (author). 118 refs.; 40 figs.; 5 tabs
Electroluminescence from completely horizontally oriented dye molecules
Komino, Takeshi [Education Center for Global Leaders in Molecular System for Devices, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Japan Science and Technology Agency, ERATO, Adachi Molecular Exciton Engineering Project, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Sagara, Yuta [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Tanaka, Hiroyuki [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601 (Japan); Oki, Yuji [Japan Science and Technology Agency, ERATO, Adachi Molecular Exciton Engineering Project, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Department of Electronics, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Nakamura, Nozomi [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); International Institute for Carbon Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Fujimoto, Hiroshi [Center for Organic Photonics and Electronics Research, Kyushu University, 744 Motooka, Nishi, Fukuoka 819-0395 (Japan); Fukuoka i" 3-Center for Organic Photonics and Electronics Research (i3-OPERA), Fukuoka 819-0388 (Japan); and others
2016-06-13
A complete horizontal molecular orientation of a linear-shaped thermally activated delayed fluorescent guest emitter 2,6-bis(4-(10Hphenoxazin-10-yl)phenyl)benzo[1,2-d:5,4-d′] bis(oxazole) (cis-BOX2) was obtained in a glassy host matrix by vapor deposition. The orientational order of cis-BOX2 depended on the combination of deposition temperature and the type of host matrix. Complete horizontal orientation was obtained when a thin film with cis-BOX2 doped in a 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP) host matrix was fabricated at 200 K. The ultimate orientation of guest molecules originates from not only the kinetic relaxation but also the kinetic stability of the deposited guest molecules on the film surface during film growth. Utilizing the ultimate orientation, a highly efficient organic light-emitting diode with the external quantum efficiency of 33.4 ± 2.0% was realized. The thermal stability of the horizontal orientation of cis-BOX2 was governed by the glass transition temperature (T{sub g}) of the CBP host matrix; the horizontal orientation was stable unless the film was annealed above T{sub g}.
Mixtures and their risk assessment in toxicology.
Mumtaz, Moiz M; Hansen, Hugh; Pohl, Hana R
2011-01-01
For communities generally and for persons living in the vicinity of waste sites specifically, potential exposures to chemical mixtures are genuine concerns. Such concerns often arise from perceptions of a site's higher than anticipated toxicity due to synergistic interactions among chemicals. This chapter outlines some historical approaches to mixtures risk assessment. It also outlines ATSDR's current approach to toxicity risk assessment. The ATSDR's joint toxicity assessment guidance for chemical mixtures addresses interactions among components of chemical mixtures. The guidance recommends a series of steps that include simple calculations for a systematic analysis of data leading to conclusions regarding any hazards chemical mixtures might pose. These conclusions can, in turn, lead to recommendations such as targeted research to fill data gaps, development of new methods using current science, and health education to raise awareness of residents and health care providers. The chapter also provides examples of future trends in chemical mixtures assessment.
Das Mahanta, Debasish; Rana, Debkumar; Patra, Animesh; Mukherjee, Biswaroop; Mitra, Rajib Kumar
2018-05-01
Water is often found in (micro)-heterogeneous environments and therefore it is necessary to understand their H-bonded network structure in such altered environments. We explore the structure and dynamics of water in its binary mixture with relatively less polar small biocompatible amphiphilic molecule 1,2-Dimethoxyethane (DME) by a combined spectroscopic and molecular dynamics (MD) simulation study. Picosecond (ps) resolved fluorescence spectroscopy using coumarin 500 as the fluorophore establishes a non-monotonic behaviour of the mixture. Simulation studies also explore the various possible H-bond formations between water and DME. The relative abundance of such different water species manifests the heterogeneity in the mixture.
Linearity and Non-linearity of Photorefractive effect in Materials ...
In this paper we have studied the Linearity and Non-linearity of Photorefractive effect in materials using the band transport model. For low light beam intensities the change in the refractive index is proportional to the electric field for linear optics while for non- linear optics the change in refractive index is directly proportional ...
Linearly Refined Session Types
Pedro Baltazar
2012-11-01
Full Text Available Session types capture precise protocol structure in concurrent programming, but do not specify properties of the exchanged values beyond their basic type. Refinement types are a form of dependent types that can address this limitation, combining types with logical formulae that may refer to program values and can constrain types using arbitrary predicates. We present a pi calculus with assume and assert operations, typed using a session discipline that incorporates refinement formulae written in a fragment of Multiplicative Linear Logic. Our original combination of session and refinement types, together with the well established benefits of linearity, allows very fine-grained specifications of communication protocols in which refinement formulae are treated as logical resources rather than persistent truths.
Kuznetsov, N.; Maz'ya, V.; Vainberg, B.
2002-08-01
This book gives a self-contained and up-to-date account of mathematical results in the linear theory of water waves. The study of waves has many applications, including the prediction of behavior of floating bodies (ships, submarines, tension-leg platforms etc.), the calculation of wave-making resistance in naval architecture, and the description of wave patterns over bottom topography in geophysical hydrodynamics. The first section deals with time-harmonic waves. Three linear boundary value problems serve as the approximate mathematical models for these types of water waves. The next section uses a plethora of mathematical techniques in the investigation of these three problems. The techniques used in the book include integral equations based on Green's functions, various inequalities between the kinetic and potential energy and integral identities which are indispensable for proving the uniqueness theorems. The so-called inverse procedure is applied to constructing examples of non-uniqueness, usually referred to as 'trapped nodes.'
The International Linear Collider
List Benno
2014-04-01
Full Text Available The International Linear Collider (ILC is a proposed e+e− linear collider with a centre-of-mass energy of 200–500 GeV, based on superconducting RF cavities. The ILC would be an ideal machine for precision studies of a light Higgs boson and the top quark, and would have a discovery potential for new particles that is complementary to that of LHC. The clean experimental conditions would allow the operation of detectors with extremely good performance; two such detectors, ILD and SiD, are currently being designed. Both make use of novel concepts for tracking and calorimetry. The Japanese High Energy Physics community has recently recommended to build the ILC in Japan.
The International Linear Collider
List, Benno
2014-04-01
The International Linear Collider (ILC) is a proposed e+e- linear collider with a centre-of-mass energy of 200-500 GeV, based on superconducting RF cavities. The ILC would be an ideal machine for precision studies of a light Higgs boson and the top quark, and would have a discovery potential for new particles that is complementary to that of LHC. The clean experimental conditions would allow the operation of detectors with extremely good performance; two such detectors, ILD and SiD, are currently being designed. Both make use of novel concepts for tracking and calorimetry. The Japanese High Energy Physics community has recently recommended to build the ILC in Japan.
Høskuldsson, Agnar
1996-01-01
Determination of the proper dimension of a given linear model is one of the most important tasks in the applied modeling work. We consider here eight criteria that can be used to determine the dimension of the model, or equivalently, the number of components to use in the model. Four...... the basic problems in determining the dimension of linear models. Then each of the eight measures are treated. The results are illustrated by examples....... of these criteria are widely used ones, while the remaining four are ones derived from the H-principle of mathematical modeling. Many examples from practice show that the criteria derived from the H-principle function better than the known and popular criteria for the number of components. We shall briefly review...
Goldowsky, Michael P. (Inventor)
1987-01-01
A reciprocating linear motor is formed with a pair of ring-shaped permanent magnets having opposite radial polarizations, held axially apart by a nonmagnetic yoke, which serves as an axially displaceable armature assembly. A pair of annularly wound coils having axial lengths which differ from the axial lengths of the permanent magnets are serially coupled together in mutual opposition and positioned with an outer cylindrical core in axial symmetry about the armature assembly. One embodiment includes a second pair of annularly wound coils serially coupled together in mutual opposition and an inner cylindrical core positioned in axial symmetry inside the armature radially opposite to the first pair of coils. Application of a potential difference across a serial connection of the two pairs of coils creates a current flow perpendicular to the magnetic field created by the armature magnets, thereby causing limited linear displacement of the magnets relative to the coils.
Henneaux, Marc; Teitelboim, Claudio
2005-01-01
We show that duality transformations of linearized gravity in four dimensions, i.e., rotations of the linearized Riemann tensor and its dual into each other, can be extended to the dynamical fields of the theory so as to be symmetries of the action and not just symmetries of the equations of motion. Our approach relies on the introduction of two superpotentials, one for the spatial components of the spin-2 field and the other for their canonically conjugate momenta. These superpotentials are two-index, symmetric tensors. They can be taken to be the basic dynamical fields and appear locally in the action. They are simply rotated into each other under duality. In terms of the superpotentials, the canonical generator of duality rotations is found to have a Chern-Simons-like structure, as in the Maxwell case
Phinney, N.
1992-01-01
The SLAC Linear Collider has begun a new era of operation with the SLD detector. During 1991 there was a first engineering run for the SLD in parallel with machine improvements to increase luminosity and reliability. For the 1992 run, a polarized electron source was added and more than 10,000 Zs with an average of 23% polarization have been logged by the SLD. This paper discusses the performance of the SLC in 1991 and 1992 and the technical advances that have produced higher luminosity. Emphasis will be placed on issues relevant to future linear colliders such as producing and maintaining high current, low emittance beams and focusing the beams to the micron scale for collisions. (Author) tab., 2 figs., 18 refs
Linear waves and instabilities
Bers, A.
1975-01-01
The electrodynamic equations for small-amplitude waves and their dispersion relation in a homogeneous plasma are outlined. For such waves, energy and momentum, and their flow and transformation, are described. Perturbation theory of waves is treated and applied to linear coupling of waves, and the resulting instabilities from such interactions between active and passive waves. Linear stability analysis in time and space is described where the time-asymptotic, time-space Green's function for an arbitrary dispersion relation is developed. The perturbation theory of waves is applied to nonlinear coupling, with particular emphasis on pump-driven interactions of waves. Details of the time--space evolution of instabilities due to coupling are given. (U.S.)
Extended linear chain compounds
Linear chain substances span a large cross section of contemporary chemistry ranging from covalent polymers, to organic charge transfer com plexes to nonstoichiometric transition metal coordination complexes. Their commonality, which coalesced intense interest in the theoretical and exper imental solid state physics/chemistry communities, was based on the obser vation that these inorganic and organic polymeric substrates exhibit striking metal-like electrical and optical properties. Exploitation and extension of these systems has led to the systematic study of both the chemistry and physics of highly and poorly conducting linear chain substances. To gain a salient understanding of these complex materials rich in anomalous aniso tropic electrical, optical, magnetic, and mechanical properties, the conver gence of diverse skills and talents was required. The constructive blending of traditionally segregated disciplines such as synthetic and physical organic, inorganic, and polymer chemistry, crystallog...
Molecular dynamics simulation of a binary mixture near the lower critical point
Pousaneh, Faezeh; Edholm, Olle, E-mail: oed@kth.se [Theoretical Biological Physics, Department of Theoretical Physics, Royal Institute of Technology (KTH), AlbaNova University Center, SE-106 91 Stockholm (Sweden); Maciołek, Anna [Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw (Poland); Max-Planck-Institut für Intelligente Systeme, Heisenbergstrasse 3, D-70569 Stuttgart (Germany)
2016-07-07
2,6-lutidine molecules mix with water at high and low temperatures but in a wide intermediate temperature range a 2,6-lutidine/water mixture exhibits a miscibility gap. We constructed and validated an atomistic model for 2,6-lutidine and performed molecular dynamics simulations of 2,6-lutidine/water mixture at different temperatures. We determined the part of demixing curve with the lower critical point. The lower critical point extracted from our data is located close to the experimental one. The estimates for critical exponents obtained from our simulations are in a good agreement with the values corresponding to the 3D Ising universality class.
Rander, D. N.; Joshi, Y. S.; Kanse, K. S.; Kumbharkhane, A. C.
2016-01-01
The measurements of complex dielectric permittivity of xylitol-water mixtures have been carried out in the frequency range of 10 MHz-30 GHz using a time domain reflectometry technique. Measurements have been done at six temperatures from 0 to 25 °C and at different weight fractions of xylitol (0 xylitol-water can be well described by Cole-Davidson model having an asymmetric distribution of relaxation times. The dielectric parameters such as static dielectric constant and relaxation time for the mixtures have been evaluated. The molecular interaction between xylitol and water molecules is discussed using the Kirkwood correlation factor ( g eff ) and thermodynamic parameter.
On electron attachment effect on characteristics of the DBD in chlorine and its mixtures with xenon
Avtaeva, S. V.
2017-11-01
The electron attachment effect on DBD characteristics in chlorine and its mixtures with xenon has been studied. Characteristics of the DBDs in pure chlorine and in xenon-chlorine mixtures with a chlorine fraction of 0.1-5% were modeled using the fluid model. It is shown that the electron attachment limits a magnitude of the DBD current, contributes to formation of multiple current spikes, appearance of a double layer near the dielectric surface and formation of XeCl* excimer molecules, and leads to a redistribution of the power deposited into the discharge: more power is deposited into ions and less power is deposited into electrons.
Efficient radiative transfer in dust grain mixtures
Wolf, S.
2002-01-01
The influence of a dust grain mixture consisting of spherical dust grains with different radii and/or chemical composition on the resulting temperature structure and spectral energy distribution of a circumstellar shell is investigated. The comparison with the results based on an approximation of dust grain parameters representing the mean optical properties of the corresponding dust grain mixture reveal that (1) the temperature dispersion of a real dust grain mixture decreases substantially ...
Some properties of explosive mixtures containing peroxides
Zeman, Svatopluk [Institute of Energetic Materials, Faculty of Chemical Technology, University of Pardubice, CZ-532 10 Pardubice (Czech Republic)], E-mail: svatopluk.zeman@upce.cz; Trzcinski, Waldemar A. [Institute of Chemistry, Military University of Technology, PL-00-908 Warsaw 49 (Poland); Matyas, Robert [Institute of Energetic Materials, Faculty of Chemical Technology, University of Pardubice, CZ-532 10 Pardubice (Czech Republic)
2008-06-15
This study concerns mixtures of triacetone triperoxide (3,3,6,6,9,9-hexamethyl-1,2,4,5,7,8-hexoxonane, TATP) and ammonium nitrate (AN) with added water (W), as the case may be, and dry mixtures of TATP with urea nitrate (UN). Relative performances (RP) of the mixtures and their individual components, relative to TNT, were determined by means of ballistic mortar. The detonation energies, E{sub 0}, and detonation velocities, D, were calculated for the mixtures studied by means of the thermodynamic code CHEETAH. Relationships have been found and are discussed between the RP and the E{sub 0} values related to unit volume of gaseous products of detonation of these mixtures. These relationships together with those between RP and oxygen balance values of the mixtures studied indicate different types of participation of AN and UN in the explosive decomposition of the respective mixtures. Dry TATP/UN mixtures exhibit lower RP than analogous mixtures TATP/AN containing up to 25% of water. Depending on the water content, the TATP/AN mixtures possess higher detonability values than the ANFO explosives. A semi-logarithmic relationship between the D values and oxygen coefficients has been derived for all the mixtures studied at the charge density of 1000 kg m{sup -3}. Among the mixtures studied, this relationship distinguishes several samples of the type of 'tertiary explosives' as well as samples that approach 'high explosives' in their performances and detonation velocities.
Fundamentals of linear algebra
Dash, Rajani Ballav
2008-01-01
FUNDAMENTALS OF LINEAR ALGEBRA is a comprehensive Text Book, which can be used by students and teachers of All Indian Universities. The Text has easy, understandable form and covers all topics of UGC Curriculum. There are lots of worked out examples which helps the students in solving the problems without anybody's help. The Problem sets have been designed keeping in view of the questions asked in different examinations.
Sander, K F
1964-01-01
Linear Network Theory covers the significant algebraic aspect of network theory, with minimal reference to practical circuits. The book begins the presentation of network analysis with the exposition of networks containing resistances only, and follows it up with a discussion of networks involving inductance and capacity by way of the differential equations. Classification and description of certain networks, equivalent networks, filter circuits, and network functions are also covered. Electrical engineers, technicians, electronics engineers, electricians, and students learning the intricacies
Non linear viscoelastic models
Agerkvist, Finn T.
2011-01-01
Viscoelastic eects are often present in loudspeaker suspensions, this can be seen in the displacement transfer function which often shows a frequency dependent value below the resonance frequency. In this paper nonlinear versions of the standard linear solid model (SLS) are investigated....... The simulations show that the nonlinear version of the Maxwell SLS model can result in a time dependent small signal stiness while the Kelvin Voight version does not....
Relativistic Linear Restoring Force
Clark, D.; Franklin, J.; Mann, N.
2012-01-01
We consider two different forms for a relativistic version of a linear restoring force. The pair comes from taking Hooke's law to be the force appearing on the right-hand side of the relativistic expressions: d"p"/d"t" or d"p"/d["tau"]. Either formulation recovers Hooke's law in the non-relativistic limit. In addition to these two forces, we…
Superconducting linear colliders
Anon.
1990-01-01
The advantages of superconducting radiofrequency (SRF) for particle accelerators have been demonstrated by successful operation of systems in the TRISTAN and LEP electron-positron collider rings respectively at the Japanese KEK Laboratory and at CERN. If performance continues to improve and costs can be lowered, this would open an attractive option for a high luminosity TeV (1000 GeV) linear collider
Perturbed asymptotically linear problems
Bartolo, R.; Candela, A. M.; Salvatore, A.
2012-01-01
The aim of this paper is investigating the existence of solutions of some semilinear elliptic problems on open bounded domains when the nonlinearity is subcritical and asymptotically linear at infinity and there is a perturbation term which is just continuous. Also in the case when the problem has not a variational structure, suitable procedures and estimates allow us to prove that the number of distinct crtitical levels of the functional associated to the unperturbed problem is "stable" unde...
Miniature linear cooler development
Pruitt, G.R.
1993-01-01
An overview is presented of the status of a family of miniature linear coolers currently under development by Hughes Aircraft Co. for use in hand held, volume limited or power limited infrared applications. These coolers, representing the latest additions to the Hughes family of TOP trademark [twin-opposed piston] linear coolers, have been fabricated and tested in three different configurations. Each configuration is designed to utilize a common compressor assembly resulting in reduced manufacturing costs. The baseline compressor has been integrated with two different expander configurations and has been operated with two different levels of input power. These various configuration combinations offer a wide range of performance and interface characteristics which may be tailored to applications requiring limited power and size without significantly compromising cooler capacity or cooldown characteristics. Key cooler characteristics and test data are summarized for three combinations of cooler configurations which are representative of the versatility of this linear cooler design. Configurations reviewed include the shortened coldfinger [1.50 to 1.75 inches long], limited input power [less than 17 Watts] for low power availability applications; the shortened coldfinger with higher input power for lightweight, higher performance applications; and coldfingers compatible with DoD 0.4 Watt Common Module coolers for wider range retrofit capability. Typical weight of these miniature linear coolers is less than 500 grams for the compressor, expander and interconnecting transfer line. Cooling capacity at 80K at room ambient conditions ranges from 400 mW to greater than 550 mW. Steady state power requirements for maintaining a heat load of 150 mW at 80K has been shown to be less than 8 Watts. Ongoing reliability growth testing is summarized including a review of the latest test article results
Avram Mihai
2017-01-01
Full Text Available The paper presents a linear pneumatic actuator with short working stroke. It consists of a pneumatic motor (a simple stroke cylinder or a membrane chamber, two 2/2 pneumatic distributors “all or nothing” electrically commanded for controlling the intake/outtake flow to/from the active chamber of the motor, a position transducer and a microcontroller. There is also presented the theoretical analysis (mathematical modelling and numerical simulation accomplished.
Avram Mihai; Niţu Constantin; Bucşan Constantin; Grămescu Bogdan
2017-01-01
The paper presents a linear pneumatic actuator with short working stroke. It consists of a pneumatic motor (a simple stroke cylinder or a membrane chamber), two 2/2 pneumatic distributors “all or nothing” electrically commanded for controlling the intake/outtake flow to/from the active chamber of the motor, a position transducer and a microcontroller. There is also presented the theoretical analysis (mathematical modelling and numerical simulation) accomplished.
Scheffel, J.
1984-03-01
The linear Grad-Shafranov equation for a toroidal, axisymmetric plasma is solved analytically. Exact solutions are given in terms of confluent hyper-geometric functions. As an alternative, simple and accurate WKBJ solutions are presented. With parabolic pressure profiles, both hollow and peaked toroidal current density profiles are obtained. As an example the equilibrium of a z-pinch with a square-shaped cross section is derived.(author)
Buttram, M.T.; Ginn, J.W.
1988-06-21
A linear induction accelerator includes a plurality of adder cavities arranged in a series and provided in a structure which is evacuated so that a vacuum inductance is provided between each adder cavity and the structure. An energy storage system for the adder cavities includes a pulsed current source and a respective plurality of bipolar converting networks connected thereto. The bipolar high-voltage, high-repetition-rate square pulse train sets and resets the cavities. 4 figs.
Fomin, P. A.
2018-03-01
Two-step approximate models of chemical kinetics of detonation combustion of (i) one hydrocarbon fuel CnHm (for example, methane, propane, cyclohexane etc.) and (ii) multi-fuel gaseous mixtures (∑aiCniHmi) (for example, mixture of methane and propane, synthesis gas, benzene and kerosene) are presented for the first time. The models can be used for any stoichiometry, including fuel/fuels-rich mixtures, when reaction products contain molecules of carbon. Owing to the simplicity and high accuracy, the models can be used in multi-dimensional numerical calculations of detonation waves in corresponding gaseous mixtures. The models are in consistent with the second law of thermodynamics and Le Chatelier's principle. Constants of the models have a clear physical meaning. The models can be used for calculation thermodynamic parameters of the mixture in a state of chemical equilibrium.