New regular black hole solutions
International Nuclear Information System (INIS)
Lemos, Jose P. S.; Zanchin, Vilson T.
2011-01-01
In the present work we consider general relativity coupled to Maxwell's electromagnetism and charged matter. Under the assumption of spherical symmetry, there is a particular class of solutions that correspond to regular charged black holes whose interior region is de Sitter, the exterior region is Reissner-Nordstroem and there is a charged thin-layer in-between the two. The main physical and geometrical properties of such charged regular black holes are analyzed.
Regular and conformal regular cores for static and rotating solutions
Energy Technology Data Exchange (ETDEWEB)
Azreg-Aïnou, Mustapha
2014-03-07
Using a new metric for generating rotating solutions, we derive in a general fashion the solution of an imperfect fluid and that of its conformal homolog. We discuss the conditions that the stress–energy tensors and invariant scalars be regular. On classical physical grounds, it is stressed that conformal fluids used as cores for static or rotating solutions are exempt from any malicious behavior in that they are finite and defined everywhere.
Regular and conformal regular cores for static and rotating solutions
International Nuclear Information System (INIS)
Azreg-Aïnou, Mustapha
2014-01-01
Using a new metric for generating rotating solutions, we derive in a general fashion the solution of an imperfect fluid and that of its conformal homolog. We discuss the conditions that the stress–energy tensors and invariant scalars be regular. On classical physical grounds, it is stressed that conformal fluids used as cores for static or rotating solutions are exempt from any malicious behavior in that they are finite and defined everywhere.
Solution path for manifold regularized semisupervised classification.
Wang, Gang; Wang, Fei; Chen, Tao; Yeung, Dit-Yan; Lochovsky, Frederick H
2012-04-01
Traditional learning algorithms use only labeled data for training. However, labeled examples are often difficult or time consuming to obtain since they require substantial human labeling efforts. On the other hand, unlabeled data are often relatively easy to collect. Semisupervised learning addresses this problem by using large quantities of unlabeled data with labeled data to build better learning algorithms. In this paper, we use the manifold regularization approach to formulate the semisupervised learning problem where a regularization framework which balances a tradeoff between loss and penalty is established. We investigate different implementations of the loss function and identify the methods which have the least computational expense. The regularization hyperparameter, which determines the balance between loss and penalty, is crucial to model selection. Accordingly, we derive an algorithm that can fit the entire path of solutions for every value of the hyperparameter. Its computational complexity after preprocessing is quadratic only in the number of labeled examples rather than the total number of labeled and unlabeled examples.
Regularity of solutions in semilinear elliptic theory
Indrei, Emanuel
2016-07-08
We study the semilinear Poisson equation Δu=f(x,u)inB1. (1) Our main results provide conditions on f which ensure that weak solutions of (1) belong to C1,1(B1/2). In some configurations, the conditions are sharp.
Save, H.; Bettadpur, S. V.
2013-12-01
It has been demonstrated before that using Tikhonov regularization produces spherical harmonic solutions from GRACE that have very little residual stripes while capturing all the signal observed by GRACE within the noise level. This paper demonstrates a two-step process and uses Tikhonov regularization to remove the residual stripes in the CSR regularized spherical harmonic coefficients when computing the spatial projections. We discuss methods to produce mass anomaly grids that have no stripe features while satisfying the necessary condition of capturing all observed signal within the GRACE noise level.
Reducing errors in the GRACE gravity solutions using regularization
Save, Himanshu; Bettadpur, Srinivas; Tapley, Byron D.
2012-09-01
The nature of the gravity field inverse problem amplifies the noise in the GRACE data, which creeps into the mid and high degree and order harmonic coefficients of the Earth's monthly gravity fields provided by GRACE. Due to the use of imperfect background models and data noise, these errors are manifested as north-south striping in the monthly global maps of equivalent water heights. In order to reduce these errors, this study investigates the use of the L-curve method with Tikhonov regularization. L-curve is a popular aid for determining a suitable value of the regularization parameter when solving linear discrete ill-posed problems using Tikhonov regularization. However, the computational effort required to determine the L-curve is prohibitively high for a large-scale problem like GRACE. This study implements a parameter-choice method, using Lanczos bidiagonalization which is a computationally inexpensive approximation to L-curve. Lanczos bidiagonalization is implemented with orthogonal transformation in a parallel computing environment and projects a large estimation problem on a problem of the size of about 2 orders of magnitude smaller for computing the regularization parameter. Errors in the GRACE solution time series have certain characteristics that vary depending on the ground track coverage of the solutions. These errors increase with increasing degree and order. In addition, certain resonant and near-resonant harmonic coefficients have higher errors as compared with the other coefficients. Using the knowledge of these characteristics, this study designs a regularization matrix that provides a constraint on the geopotential coefficients as a function of its degree and order. This regularization matrix is then used to compute the appropriate regularization parameter for each monthly solution. A 7-year time-series of the candidate regularized solutions (Mar 2003-Feb 2010) show markedly reduced error stripes compared with the unconstrained GRACE release 4
Lipschitz Regularity of Solutions for Mixed Integro-Differential Equations
Barles, Guy; Chasseigne, Emmanuel; Ciomaga, Adina; Imbert, Cyril
2011-01-01
We establish new Hoelder and Lipschitz estimates for viscosity solutions of a large class of elliptic and parabolic nonlinear integro-differential equations, by the classical Ishii-Lions's method. We thus extend the Hoelder regularity results recently obtained by Barles, Chasseigne and Imbert (2011). In addition, we deal with a new class of nonlocal equations that we term mixed integro-differential equations. These equations are particularly interesting, as they are degenerate both in the loc...
International Nuclear Information System (INIS)
Urbanczyk, A.; Kalinowski, M.K.
1983-01-01
The electronic absorption spectrum of vanadyl acetylacetonate has been studied in 15 organic solvents. It has been found that wavenumbers and molar absorptivities of the long-wavelength bands (d-d transitions) can be well described by a complementary Lewis acid-base model including Gutmann's donor number [Gutmann V., Wychera E., Inorg. Nucl. Chem. Letters 2, 257 (1966)] and acceptor number [Mayer U., Gutmann V., Gerger W., Monatsh. Chem. 106, 1235 (1975)] of a solvent. This model describes also the solvent effect of the hyperfine splitting constant, Asub(iso)( 51 V), from e.s.r. spectra of VOacac 2 . These observations are discussed in terms of the donor-acceptor concept for solvent-solute interactions. (Author)
A few remarks on Poincare-Perron solutions and regularly varying solutions
Czech Academy of Sciences Publication Activity Database
Řehák, Pavel
2016-01-01
Roč. 66, č. 6 (2016), s. 1297-1318 ISSN 0139-9918 Institutional support: RVO:67985840 Keywords : Perron theorem * regularly varying solution * linear differential equation Subject RIV: BA - General Mathematics Impact factor: 0.346, year: 2016 https://www.degruyter.com/view/j/ms.2016.66.issue-6/ms-2016-0224/ms-2016-0224. xml ?format=INT
Solute-solute interactions in intermetallic compounds
Energy Technology Data Exchange (ETDEWEB)
Banerjee, Debashis; Murray, Ryan; Collins, Gary S., E-mail: collins@wsu.edu [Washington State University, Department of Physics and Astronomy (United States); Zacate, Matthew O. [Northern Kentucky University, Department of Physics and Geology (United States)
2017-11-15
Experiments were carried out on highly ordered GdAl{sub 2} samples containing extremely dilute mole fractions of{sup 111}In/Cd probe-atom solutes (about 10{sup −11}), intrinsic antisite atoms Al{sub Gd} having mole fractions of order 0-10{sup −2}, and doped with Ag solutes at mole fractions of order 10{sup −2}. Three types of defect interactions were investigated. (1) Quadrupole interactions caused by Ag-solute atoms neighboring{sup 111}In/Cd solute probe atoms were detected using the method of perturbed angular correlation of gamma rays (PAC). Three complexes of pairs of In-probes and Ag-solutes occupying neighboring positions on Gd- and Al-sublattices were identified by comparing site fractions in Gd-poor and Gd-rich GdAl{sub 2}(Ag) samples and from the symmetry of the quadrupole interactions. Interaction enthalpies between solute-atom pairs were determined from temperature dependences of observed site fractions. Repulsive interactions were observed for close-neighbor complexes In{sub Gd}+Ag{sub Gd} and In{sub Gd}+Ag{sub Al} pairs, whereas a slightly attractive interaction was observed for In{sub Al}+Ag{sub Al}. Interaction enthalpies were all small, in the range ±0.15 eV. (2) Quadrupole interactions caused by intrinsic antisite atoms Al{sub Gd} neighboring In{sub Gd} probes were also detected and site fractions measured as a function of temperature, as in previous work on samples not doped with Ag-solutes [Temperature- and composition-driven changes in site occupation of solutes in Gd{sub 1+3x}Al{sub 2−3x}, Zacate and Collins (Phys. Rev. B69, 174202 (1))]. However, the effective binding enthalpy between In{sub Gd} probe and Al{sub Gd} antisite was found to change sign from -0.12 eV (attractive interaction) in undoped samples to + 0.24 eV (repulsive) in Ag-doped samples. This may be attributed to an attractive interaction between Al{sub Gd} antisite atoms and Ag-dopants that competes with the attractive interaction between In{sub Gd} and Al{sub Gd
Drug-Target Interaction Prediction with Graph Regularized Matrix Factorization.
Ezzat, Ali; Zhao, Peilin; Wu, Min; Li, Xiao-Li; Kwoh, Chee-Keong
2017-01-01
Experimental determination of drug-target interactions is expensive and time-consuming. Therefore, there is a continuous demand for more accurate predictions of interactions using computational techniques. Algorithms have been devised to infer novel interactions on a global scale where the input to these algorithms is a drug-target network (i.e., a bipartite graph where edges connect pairs of drugs and targets that are known to interact). However, these algorithms had difficulty predicting interactions involving new drugs or targets for which there are no known interactions (i.e., "orphan" nodes in the network). Since data usually lie on or near to low-dimensional non-linear manifolds, we propose two matrix factorization methods that use graph regularization in order to learn such manifolds. In addition, considering that many of the non-occurring edges in the network are actually unknown or missing cases, we developed a preprocessing step to enhance predictions in the "new drug" and "new target" cases by adding edges with intermediate interaction likelihood scores. In our cross validation experiments, our methods achieved better results than three other state-of-the-art methods in most cases. Finally, we simulated some "new drug" and "new target" cases and found that GRMF predicted the left-out interactions reasonably well.
Regularities of radium coprecipitation with barium sulfate from salt solutions
International Nuclear Information System (INIS)
Kudryavskij, Yu.P.; Rakhimova, O.V.
2007-01-01
Coprecipitation of radium with barium sulfate from highly concentrated NaCl solutions is studied, including the effects of the initial solution composition, alkaline reagent (CaO, NaOH), supporting electrolyte (NaCl) concentration, and pH. The process is promoted by high NaCl concentration in the initial solution, which is due to structural transformation and change in the sorption activity of the BaSO 4 precipitate in salt solutions. The results obtained were applied to recovery of radium from process solutions during the development and introduction of improved procedure for disinfection and decontamination of waste yielded by chlorination of loparite concentrates [ru
Interactive facades analysis and synthesis of semi-regular facades
AlHalawani, Sawsan; Yang, Yongliang; Liu, Han; Mitra, Niloy J.
2013-01-01
Urban facades regularly contain interesting variations due to allowed deformations of repeated elements (e.g., windows in different open or close positions) posing challenges to state-of-the-art facade analysis algorithms. We propose a semi-automatic framework to recover both repetition patterns of the elements and their individual deformation parameters to produce a factored facade representation. Such a representation enables a range of applications including interactive facade images, improved multi-view stereo reconstruction, facade-level change detection, and novel image editing possibilities. © 2013 The Author(s) Computer Graphics Forum © 2013 The Eurographics Association and Blackwell Publishing Ltd.
Interactive facades analysis and synthesis of semi-regular facades
AlHalawani, Sawsan
2013-05-01
Urban facades regularly contain interesting variations due to allowed deformations of repeated elements (e.g., windows in different open or close positions) posing challenges to state-of-the-art facade analysis algorithms. We propose a semi-automatic framework to recover both repetition patterns of the elements and their individual deformation parameters to produce a factored facade representation. Such a representation enables a range of applications including interactive facade images, improved multi-view stereo reconstruction, facade-level change detection, and novel image editing possibilities. © 2013 The Author(s) Computer Graphics Forum © 2013 The Eurographics Association and Blackwell Publishing Ltd.
Regularity of solutions of a phase field model
Amler, Thomas
2013-01-01
Phase field models are widely-used for modelling phase transition processes such as solidification, freezing or CO2 sequestration. In this paper, a phase field model proposed by G. Caginalp is considered. The existence and uniqueness of solutions are proved in the case of nonsmooth initial data. Continuity of solutions with respect to time is established. In particular, it is shown that the governing initial boundary value problem can be considered as a dynamical system. © 2013 International Press.
Regularity of solutions of a phase field model
Amler, Thomas; Botkin, Nikolai D.; Hoffmann, Karl Heinz; Ruf, K. A.
2013-01-01
are proved in the case of nonsmooth initial data. Continuity of solutions with respect to time is established. In particular, it is shown that the governing initial boundary value problem can be considered as a dynamical system. © 2013 International Press.
Regular black holes: electrically charged solutions, Reissner-Nordstroem outside a De Sitter core
Energy Technology Data Exchange (ETDEWEB)
Lemos, Jose P.S. [Universidade Tecnica de Lisboa (CENTRA/IST/UTL) (Portugal). Instituto Superior Tecnico. Centro Multidisciplinar de Astrofisica; Zanchin, Vilson T. [Universidade Federal do ABC (UFABC), Santo Andre, SP (Brazil). Centro de Ciencias Naturais e Humanas
2011-07-01
Full text: The understanding of the inside of a black hole is of crucial importance in order to have the correct picture of a black hole as a whole. The singularities that lurk inside of the usual black hole solutions are things to avoid. Their substitution by a regular part is of great interest, the process generating regular black holes. In the present work regular black hole solutions are found within general relativity coupled to Maxwell's electromagnetism and charged matter. We show that there are objects which correspond to regular charged black holes, whose interior region is de Sitter, whose exterior region is Reissner-Nordstroem, and the boundary between both regions is made of an electrically charged spherically symmetric coat. There are several solutions: the regular nonextremal black holes with a null matter boundary, the regular nonextremal black holes with a timelike matter boundary, the regular extremal black holes with a timelike matter boundary, and the regular overcharged stars with a timelike matter boundary. The main physical and geometrical properties of such charged regular solutions are analyzed. (author)
Determine point-to-point networking interactions using regular expressions
Directory of Open Access Journals (Sweden)
Konstantin S. Deev
2015-06-01
Full Text Available As Internet growth and becoming more popular, the number of concurrent data flows start to increasing, which makes sense in bandwidth requested. Providers and corporate customers need ability to identify point-to-point interactions. The best is to use special software and hardware implementations that distribute the load in the internals of the complex, using the principles and approaches, in particular, described in this paper. This paper represent the principles of building system, which searches for a regular expression match using computing on graphics adapter in server station. A significant computing power and capability to parallel execution on modern graphic processor allows inspection of large amounts of data through sets of rules. Using the specified characteristics can lead to increased computing power in 30…40 times compared to the same setups on the central processing unit. The potential increase in bandwidth capacity could be used in systems that provide packet analysis, firewalls and network anomaly detectors.
Regularity of solutions to the liquid crystals systems in R2 and R3
International Nuclear Information System (INIS)
Dai, Mimi; Qing, Jie; Schonbek, Maria
2012-01-01
In this paper, we establish regularity and uniqueness for solutions to density dependent nematic liquid crystals systems. The results presented extend the regularity and uniqueness for constant density liquid crystals systems, obtained by Lin and Liu (1995 Commun. Pure Appl. Math. XLVIII 501–37)
On the regularity criterion of weak solutions for the 3D MHD equations
Gala, Sadek; Ragusa, Maria Alessandra
2017-12-01
The paper deals with the 3D incompressible MHD equations and aims at improving a regularity criterion in terms of the horizontal gradient of velocity and magnetic field. It is proved that the weak solution ( u, b) becomes regular provided that ( \
Noncovalent Interactions between Dopamine and Regular and Defective Graphene.
Fernández, Ana C Rossi; Castellani, Norberto J
2017-08-05
The role of noncovalent interactions in the adsorption of biological molecules on graphene is a subject of fundamental interest regarding the use of graphene as a material for sensing and drug delivery. The adsorption of dopamine on regular graphene and graphene with monovacancies (GV) is theoretically studied within the framework of density functional theory. Several adsorption modes are considered, and notably those in which the dopamine molecule is oriented parallel or quasi-parallel to the surface are the more stable. The adsorption of dopamine on graphene implies an attractive interaction of a dispersive nature that competes with Pauli repulsion between the occupied π orbitals of the dopamine ring and the π orbitals of graphene. If dopamine adsorbs at the monovacancy in the A-B stacking mode, a hydrogen bond is produced between one of the dopamine hydroxy groups and one carbon atom around the vacancy. The electronic charge redistribution due to adsorption is consistent with an electronic drift from the graphene or GV surface to the dopamine molecule. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Canards in stiction: on solutions of a friction oscillator by regularization
DEFF Research Database (Denmark)
Bossolini, Elena; Brøns, Morten; Kristiansen, Kristian Uldall
2017-01-01
We study the solutions of a friction oscillator subject to stiction. This discontinuous model is nonFilippov, and the concept of Filippov solution cannot be used. Furthermore some Carath´eodory solutions are unphysical. Therefore we introduce the concept of stiction solutions: these are the Carat...... that this family has a saddle stability and that it connects, in the rigid body limit, the two regular, slip-stick branches of the discontinuous problem, that were otherwise disconnected....
Partial regularity of weak solutions to a PDE system with cubic nonlinearity
Liu, Jian-Guo; Xu, Xiangsheng
2018-04-01
In this paper we investigate regularity properties of weak solutions to a PDE system that arises in the study of biological transport networks. The system consists of a possibly singular elliptic equation for the scalar pressure of the underlying biological network coupled to a diffusion equation for the conductance vector of the network. There are several different types of nonlinearities in the system. Of particular mathematical interest is a term that is a polynomial function of solutions and their partial derivatives and this polynomial function has degree three. That is, the system contains a cubic nonlinearity. Only weak solutions to the system have been shown to exist. The regularity theory for the system remains fundamentally incomplete. In particular, it is not known whether or not weak solutions develop singularities. In this paper we obtain a partial regularity theorem, which gives an estimate for the parabolic Hausdorff dimension of the set of possible singular points.
Hesford, Andrew J.; Waag, Robert C.
2010-10-01
The fast multipole method (FMM) is applied to the solution of large-scale, three-dimensional acoustic scattering problems involving inhomogeneous objects defined on a regular grid. The grid arrangement is especially well suited to applications in which the scattering geometry is not known a priori and is reconstructed on a regular grid using iterative inverse scattering algorithms or other imaging techniques. The regular structure of unknown scattering elements facilitates a dramatic reduction in the amount of storage and computation required for the FMM, both of which scale linearly with the number of scattering elements. In particular, the use of fast Fourier transforms to compute Green's function convolutions required for neighboring interactions lowers the often-significant cost of finest-level FMM computations and helps mitigate the dependence of FMM cost on finest-level box size. Numerical results demonstrate the efficiency of the composite method as the number of scattering elements in each finest-level box is increased.
Czech Academy of Sciences Publication Activity Database
Řehák, Pavel; Matucci, S.
2014-01-01
Roč. 193, č. 3 (2014), s. 837-858 ISSN 0373-3114 Institutional support: RVO:67985840 Keywords : decreasing solution * quasilinear system * Emden-Fowler system * Lane-Emden system * regular variation Subject RIV: BA - General Mathematics Impact factor: 1.065, year: 2014 http://link.springer.com/article/10.1007%2Fs10231-012-0303-9
Asymptotic properties of spherically symmetric, regular and static solutions to Yang-Mills equations
International Nuclear Information System (INIS)
Cronstrom, C.
1987-01-01
In this paper the author discusses the asymptotic properties of solutions to Yang-Mills equations with the gauge group SU(2), for spherically symmetric, regular and static potentials. It is known, that the pure Yang-Mills equations cannot have nontrivial regular solutions which vanish rapidly at space infinity (socalled finite energy solutions). So, if regular solutions exist, they must have non-trivial asymptotic properties. However, if the asymptotic behaviour of the solutions is non-trivial, then the fact must be explicitly taken into account in constructing the proper action (and energy) for the theory. The elucidation of the appropriate surface correction to the Yang-Mills action (and hence the energy-momentum tensor density) is one of the main motivations behind the present study. In this paper the author restricts to the asymptotic behaviour of the static solutions. It is shown that this asymptotic behaviour is such that surface corrections (at space-infinity) are needed in order to obtain a well-defined (classical) theory. This is of relevance in formulating a quantum Yang-Mills theory
Improving the Performance of Interactive Configuration with Regular String Constraints
DEFF Research Database (Denmark)
Hansen, Esben Rune; Tiedemann, Peter
2008-01-01
A generalization of the problem of interactive configuration has previously been presented in [1]. This generalization utilized decomposition to extend the standard finite domain interactive configuration framework to deal with unbounded string variables and provided features such as prefix auto...
Decay property of regularity-loss type for solutions in elastic solids with voids
Djouamai, Leila; Said-Houari, Belkacem
2014-01-01
In this paper, we consider the Cauchy problem for a system of elastic solids with voids. First, we show that a linear porous dissipation leads to decay rates of regularity-loss type of the solution. We show some decay estimates for initial data in Hs(R)∩L1(R). Furthermore, we prove that by restricting the initial data to be in Hs(R)∩L1,γ(R) and γ. ∈. [0, 1], we can derive faster decay estimates of the solution. Second, we show that by adding a viscoelastic damping term, then we gain the regularity of the solution and obtain the optimal decay rate. © 2013 Elsevier Ltd.
Regularity of the solutions to a nonlinear boundary problem with indefinite weight
Directory of Open Access Journals (Sweden)
Aomar Anane
2011-01-01
Full Text Available In this paper we study the regularity of the solutions to the problemDelta_p u = |u|^{p−2}u in the bounded smooth domainOmega ⊂ R^N,with|∇u|^{p−2} partial_{nu} u = lambda V (x|u|^{p−2}u + h as a nonlinear boundary condition, where partial Omega is C^{2,beta}, with beta ∈]0, 1[, and V is a weight in L^s(partial Omega and h ∈ L^s(partial Omega for some s ≥ 1. We prove that all solutions are in L^{infty}(Omega cap L^{infty}(Omega, and using the D.Debenedetto’s theorem of regularity in [1] we conclude that those solutions are in C^{1,alpha} overline{Omega} for some alpha ∈ ]0, 1[.
Einstein-Maxwell-axion theory: dyon solution with regular electric field
Energy Technology Data Exchange (ETDEWEB)
Balakin, Alexander B.; Zayats, Alexei E. [Kazan Federal University, Department of General Relativity and Gravitation, Institute of Physics, Kazan (Russian Federation)
2017-08-15
In the framework of the Einstein-Maxwell-axion theory we consider static spherically symmetric solutions which describe a magnetic monopole in the axionic environment. These solutions are interpreted as the solutions for an axionic dyon, the electric charge of which is composite, i.e. in addition to the standard central electric charge it includes an effective electric charge induced by the axion-photon coupling. We focus on the analysis of those solutions which are characterized by the electric field regular at the center. Special attention is paid to the solutions with the electric field that is vanishing at the center, and that has the Coulombian asymptote, and thus displays an extremum at some distant sphere. Constraints on the electric and effective scalar charges of such an object are discussed. (orig.)
Einstein-Maxwell-axion theory: dyon solution with regular electric field
International Nuclear Information System (INIS)
Balakin, Alexander B.; Zayats, Alexei E.
2017-01-01
In the framework of the Einstein-Maxwell-axion theory we consider static spherically symmetric solutions which describe a magnetic monopole in the axionic environment. These solutions are interpreted as the solutions for an axionic dyon, the electric charge of which is composite, i.e. in addition to the standard central electric charge it includes an effective electric charge induced by the axion-photon coupling. We focus on the analysis of those solutions which are characterized by the electric field regular at the center. Special attention is paid to the solutions with the electric field that is vanishing at the center, and that has the Coulombian asymptote, and thus displays an extremum at some distant sphere. Constraints on the electric and effective scalar charges of such an object are discussed. (orig.)
On the regularity of mild solutions to complete higher order differential equations on Banach spaces
Directory of Open Access Journals (Sweden)
Nezam Iraniparast
2015-09-01
Full Text Available For the complete higher order differential equation u(n(t=Σk=0n-1Aku(k(t+f(t, t∈ R (* on a Banach space E, we give a new definition of mild solutions of (*. We then characterize the regular admissibility of a translation invariant subspace al M of BUC(R, E with respect to (* in terms of solvability of the operator equation Σj=0n-1AjXal Dj-Xal Dn = C. As application, almost periodicity of mild solutions of (* is proved.
Directory of Open Access Journals (Sweden)
H. O. Bakodah
2013-01-01
Full Text Available A method of lines approach to the numerical solution of nonlinear wave equations typified by the regularized long wave (RLW is presented. The method developed uses a finite differences discretization to the space. Solution of the resulting system was obtained by applying fourth Runge-Kutta time discretization method. Using Von Neumann stability analysis, it is shown that the proposed method is marginally stable. To test the accuracy of the method some numerical experiments on test problems are presented. Test problems including solitary wave motion, two-solitary wave interaction, and the temporal evaluation of a Maxwellian initial pulse are studied. The accuracy of the present method is tested with and error norms and the conservation properties of mass, energy, and momentum under the RLW equation.
Decay property of regularity-loss type of solutions in elastic solids with voids
Said-Houari, Belkacem; Messaoudi, Salim A.
2013-01-01
In this article, we consider two porous systems of nonclassical thermoelasticity in the whole real line. We discuss the long-time behaviour of the solutions in the presence of a strong damping acting, together with the heat effect, on the elastic equation and establish several decay results. Those decay results are shown to be very slow and of regularity-loss type. Some improvements of the decay rates have also been given, provided that the initial data belong to some weighted spaces. © 2013 Copyright Taylor and Francis Group, LLC.
Decay property of regularity-loss type of solutions in elastic solids with voids
Said-Houari, Belkacem
2013-12-01
In this article, we consider two porous systems of nonclassical thermoelasticity in the whole real line. We discuss the long-time behaviour of the solutions in the presence of a strong damping acting, together with the heat effect, on the elastic equation and establish several decay results. Those decay results are shown to be very slow and of regularity-loss type. Some improvements of the decay rates have also been given, provided that the initial data belong to some weighted spaces. © 2013 Copyright Taylor and Francis Group, LLC.
Directory of Open Access Journals (Sweden)
Hamid A. Jalab
2014-01-01
Full Text Available The interest in using fractional mask operators based on fractional calculus operators has grown for image denoising. Denoising is one of the most fundamental image restoration problems in computer vision and image processing. This paper proposes an image denoising algorithm based on convex solution of fractional heat equation with regularized fractional power parameters. The performances of the proposed algorithms were evaluated by computing the PSNR, using different types of images. Experiments according to visual perception and the peak signal to noise ratio values show that the improvements in the denoising process are competent with the standard Gaussian filter and Wiener filter.
Time-Homogeneous Parabolic Wick-Anderson Model in One Space Dimension: Regularity of Solution
Kim, Hyun-Jung; Lototsky, Sergey V
2017-01-01
Even though the heat equation with random potential is a well-studied object, the particular case of time-independent Gaussian white noise in one space dimension has yet to receive the attention it deserves. The paper investigates the stochastic heat equation with space-only Gaussian white noise on a bounded interval. The main result is that the space-time regularity of the solution is the same for additive noise and for multiplicative noise in the Wick-It\\^o-Skorokhod interpretation.
Regular Bulk Solutions in Brane-Worlds with Inhomogeneous Dust and Generalized Dark Radiation
International Nuclear Information System (INIS)
Rocha, Roldão da; Kuerten, A. M.; Herrera-Aguilar, A.
2015-01-01
From the dynamics of a brane-world with matter fields present in the bulk, the bulk metric and the black string solution near the brane are generalized, when both the dynamics of inhomogeneous dust/generalized dark radiation on the brane-world and inhomogeneous dark radiation in the bulk as well are considered as exact dynamical collapse solutions. Based on the analysis on the inhomogeneous static exterior of a collapsing sphere of homogeneous dark radiation on the brane, the associated black string warped horizon is studied, as well as the 5D bulk metric near the brane. Moreover, the black string and the bulk are shown to be more regular upon time evolution, for suitable values for the dark radiation parameter in the model, by analyzing the soft physical singularities
Energy Distribution of a Regular Black Hole Solution in Einstein-Nonlinear Electrodynamics
Directory of Open Access Journals (Sweden)
I. Radinschi
2015-01-01
Full Text Available A study about the energy momentum of a new four-dimensional spherically symmetric, static and charged, regular black hole solution developed in the context of general relativity coupled to nonlinear electrodynamics is presented. Asymptotically, this new black hole solution behaves as the Reissner-Nordström solution only for the particular value μ=4, where μ is a positive integer parameter appearing in the mass function of the solution. The calculations are performed by use of the Einstein, Landau-Lifshitz, Weinberg, and Møller energy momentum complexes. In all the aforementioned prescriptions, the expressions for the energy of the gravitating system considered depend on the mass M of the black hole, its charge q, a positive integer α, and the radial coordinate r. In all these pseudotensorial prescriptions, the momenta are found to vanish, while the Landau-Lifshitz and Weinberg prescriptions give the same result for the energy distribution. In addition, the limiting behavior of the energy for the cases r→∞, r→0, and q=0 is studied. The special case μ=4 and α=3 is also examined. We conclude that the Einstein and Møller energy momentum complexes can be considered as the most reliable tools for the study of the energy momentum localization of a gravitating system.
Chamorro, Diego; Lemarié-Rieusset, Pierre-Gilles; Mayoufi, Kawther
2018-04-01
We study the role of the pressure in the partial regularity theory for weak solutions of the Navier-Stokes equations. By introducing the notion of dissipative solutions, due to D uchon and R obert (Nonlinearity 13:249-255, 2000), we will provide a generalization of the Caffarelli, Kohn and Nirenberg theory. Our approach sheels new light on the role of the pressure in this theory in connection to Serrin's local regularity criterion.
Existence, regularity and representation of solutions of time fractional wave equations
Directory of Open Access Journals (Sweden)
Valentin Keyantuo
2017-09-01
Full Text Available We study the solvability of the fractional order inhomogeneous Cauchy problem $$ \\mathbb{D}_t^\\alpha u(t=Au(t+f(t, \\quad t>0,\\;1<\\alpha\\le 2, $$ where A is a closed linear operator in some Banach space X and $f:[0,\\infty\\to X$ a given function. Operator families associated with this problem are defined and their regularity properties are investigated. In the case where A is a generator of a $\\beta$-times integrated cosine family $(C_\\beta(t$, we derive explicit representations of mild and classical solutions of the above problem in terms of the integrated cosine family. We include applications to elliptic operators with Dirichlet, Neumann or Robin type boundary conditions on $L^p$-spaces and on the space of continuous functions.
Höfle, Stefan; Bernhard, Christoph; Bruns, Michael; Kübel, Christian; Scherer, Torsten; Lemmer, Uli; Colsmann, Alexander
2015-04-22
Tandem organic light emitting diodes (OLEDs) utilizing fluorescent polymers in both sub-OLEDs and a regular device architecture were fabricated from solution, and their structure and performance characterized. The charge carrier generation layer comprised a zinc oxide layer, modified by a polyethylenimine interface dipole, for electron injection and either MoO3, WO3, or VOx for hole injection into the adjacent sub-OLEDs. ToF-SIMS investigations and STEM-EDX mapping verified the distinct functional layers throughout the layer stack. At a given device current density, the current efficiencies of both sub-OLEDs add up to a maximum of 25 cd/A, indicating a properly working tandem OLED.
International Nuclear Information System (INIS)
Kowsary, F.; Pooladvand, K.; Pourshaghaghy, A.
2007-01-01
In this paper, an appropriate distribution of the heating elements' strengths in a radiation furnace is estimated using inverse methods so that a pre-specified temperature and heat flux distribution is attained on the design surface. Minimization of the sum of the squares of the error function is performed using the variable metric method (VMM), and the results are compared with those obtained by the conjugate gradient method (CGM) established previously in the literature. It is shown via test cases and a well-founded validation procedure that the VMM, when using a 'regularized' estimator, is more accurate and is able to reach at a higher quality final solution as compared to the CGM. The test cases used in this study were two-dimensional furnaces filled with an absorbing, emitting, and scattering gas
Dukmak, Samir
2010-01-01
Samir Dukmak is an assistant professor in the Department of Special Education in the Faculty of Education at the United Arab Emirates University. The research reported in this article investigated the frequency, types of and reasons for student-initiated interactions in both regular and special education classrooms in the United Arab Emirates…
Magnetization processes in quantum spin chains with regularly alternating intersite interactions
International Nuclear Information System (INIS)
Derzhko, O.
2001-01-01
We consider the dependence of magnetization on field at zero temperature for spin-1/2 chains in which intersite interactions regularly vary from site to site with period p. In the limiting case, where the smallest value of the intersite interactions tends to zero, the chain splits into noninteracting identical fragments of p sites and the dependence of magnetization on field can be examined rigorously. We comment on the influence of an anisotropy in the inter spin interaction on the magnetization profiles. Finally, we show how the case of a nonzero smallest value of the intersite interactions can be considered
Interaction between parenting and neighborhood quality on the risk of adolescent regular smoking.
Wen, Xiaozhong; Shenassa, Edmond D
2012-03-01
To conduct the first study to examine potential interaction between parenting style and neighborhood quality on the risk of adolescent regular smoking. We analyzed data from a nationally representative sample of U.S. adolescents (n = 1,213 pairs of adolescents and their parents) who participated in the Panel Study of Income Dynamics during 2002-2003. Regular smoking behavior and parental monitoring level were reported by adolescents. Parenting style (i.e., authoritative, authoritarian, permissive, and uninvolved) was defined by cross-classifying self-reported parental warmth and control. Based on parents' perceived neighborhood quality regarding raising children, neighborhoods were identified as either higher quality or lower quality. Adolescents in lower-quality neighborhoods were more likely to be regular smokers (13.7% vs. 8.5%; adjusted odds ratio [AOR] = 1.93, 95% CI = 1.02-3.65) than those in higher-quality neighborhoods. In lower-quality neighborhoods, adolescents of authoritarian parents (16.9%; AOR = 10.97, 95% CI = 3.36-35.84) were more likely and those of uninvolved parents (20.3%; AOR = 3.47, 95% CI = 0.91-13.17) were marginally more likely to be regular smokers than those of authoritative parents (4.3%). However, among adolescents in higher-quality neighborhoods, parenting style was independent of the risk of regular smoking. There was marginally significant interaction between authoritarian parenting style and neighborhood quality. Parental monitoring was associated with reduced risk of adolescent smoking, regardless of neighborhood quality. There was no interaction between parental monitoring and neighborhood quality. Authoritative parenting is associated with reduced risk of adolescent regular smoking in lower-quality neighborhoods but not in higher-quality neighborhoods. Authoritative parenting style and parental monitoring may buffer adverse influences of low-quality neighborhood.
Aqueous solutions/nuclear glasses interactions
International Nuclear Information System (INIS)
Delage, F.; Advocat, T.; Vernaz, E.; Crovisier, J.L.
1991-01-01
Interactions results of the borosilicate glass used in radioactive wastes confinement and aqueous solutions at various temperature and PH show that for the glass components: - the release rate evolution follows an Arrhenius law, - in acid PH, there is a selective dissolution, - in basic PH, there is a stoechiometric dissolution [fr
Scalar, electromagnetic, and gravitational fields interaction: Particlelike solutions
International Nuclear Information System (INIS)
Bronnikov, K.A.; Melnikov, V.N.; Shikin, G.N.; Staniukovich, K.P.
1979-01-01
Particlelike static spherically symmetric solutions to massless scalar and electromagnetic field equations combined with gravitational field equations are considered. Two criteria for particlelike solutions are formulated: the strong one (solutions are required to be singularity free) and the weak one (singularities are admitted but the total energy and material field energy should be finite). Exact solutions for the following physical systems are considered with their own gravitational field: (i) linear scalar (minimally coupled or conformal) plus electromagnetic field; (ii) the same fields with a bare mass source in the form of charged incoherent matter distributions; (iii) nonlinear electromagnetic field with an abritrary dependence on the invariant F/sub alphabeta/F/sup alphabeta/; and (iv) directly interacting scalar and electromagnetic fields. Case (i) solutions are not particlelike (except those with horizons, in which static regions formally satisfy the weak criterion). For systems (ii), examples of nonsingular models are constructed, in particular, a model for a particle--antiparticle pair of a Wheeler-handle type, without scalar field and explict electric charges. Besides, a number of limitations upon nonsingular model parameters is indicated. Systems (iii) are proved to violate the strong criterion for any type of nonlinearity but can satisfy the weak criterion (e.g., the Born--Infeld nonlinearity). For systems (iv) some particlelike solutions by the weak criterion are constructed and a regularizing role of gravitation is demonstrated. Finally, an example of a field system satisfying the strong criterion is given
Neighborhood Regularized Logistic Matrix Factorization for Drug-Target Interaction Prediction.
Liu, Yong; Wu, Min; Miao, Chunyan; Zhao, Peilin; Li, Xiao-Li
2016-02-01
In pharmaceutical sciences, a crucial step of the drug discovery process is the identification of drug-target interactions. However, only a small portion of the drug-target interactions have been experimentally validated, as the experimental validation is laborious and costly. To improve the drug discovery efficiency, there is a great need for the development of accurate computational approaches that can predict potential drug-target interactions to direct the experimental verification. In this paper, we propose a novel drug-target interaction prediction algorithm, namely neighborhood regularized logistic matrix factorization (NRLMF). Specifically, the proposed NRLMF method focuses on modeling the probability that a drug would interact with a target by logistic matrix factorization, where the properties of drugs and targets are represented by drug-specific and target-specific latent vectors, respectively. Moreover, NRLMF assigns higher importance levels to positive observations (i.e., the observed interacting drug-target pairs) than negative observations (i.e., the unknown pairs). Because the positive observations are already experimentally verified, they are usually more trustworthy. Furthermore, the local structure of the drug-target interaction data has also been exploited via neighborhood regularization to achieve better prediction accuracy. We conducted extensive experiments over four benchmark datasets, and NRLMF demonstrated its effectiveness compared with five state-of-the-art approaches.
Regularization and computational methods for precise solution of perturbed orbit transfer problems
Woollands, Robyn Michele
The author has developed a suite of algorithms for solving the perturbed Lambert's problem in celestial mechanics. These algorithms have been implemented as a parallel computation tool that has broad applicability. This tool is composed of four component algorithms and each provides unique benefits for solving a particular type of orbit transfer problem. The first one utilizes a Keplerian solver (a-iteration) for solving the unperturbed Lambert's problem. This algorithm not only provides a "warm start" for solving the perturbed problem but is also used to identify which of several perturbed solvers is best suited for the job. The second algorithm solves the perturbed Lambert's problem using a variant of the modified Chebyshev-Picard iteration initial value solver that solves two-point boundary value problems. This method converges over about one third of an orbit and does not require a Newton-type shooting method and thus no state transition matrix needs to be computed. The third algorithm makes use of regularization of the differential equations through the Kustaanheimo-Stiefel transformation and extends the domain of convergence over which the modified Chebyshev-Picard iteration two-point boundary value solver will converge, from about one third of an orbit to almost a full orbit. This algorithm also does not require a Newton-type shooting method. The fourth algorithm uses the method of particular solutions and the modified Chebyshev-Picard iteration initial value solver to solve the perturbed two-impulse Lambert problem over multiple revolutions. The method of particular solutions is a shooting method but differs from the Newton-type shooting methods in that it does not require integration of the state transition matrix. The mathematical developments that underlie these four algorithms are derived in the chapters of this dissertation. For each of the algorithms, some orbit transfer test cases are included to provide insight on accuracy and efficiency of these
Complete heat transfer solutions of an insulated regular polygonal pipe by using a PWTR model
International Nuclear Information System (INIS)
Wong, K.-L.; Chou, H.-M.; Li, Y.-H.
2004-01-01
The heat transfer characteristics for insulated long regular polygonal (including circular) pipes are analyzed by using the same PWRT model in the present study as that used by Chou and Wong previously [Energy Convers. Manage. 44 (4) (2003) 629]. The thermal resistance of the inner convection term and the pipe conduction term in the heat transfer rate are not neglected in the present study. Thus, the complete heat transfer solution will be obtained. The present results can be applied more extensively to practical situations, such as heat exchangers. The results of the critical thickness t cr and the neutral thickness t e are independent of the values of J (generated by the combined effect of the inner convection term and the pipe conduction term). However, the heat transfer rates are dependent on the values of J. The present study shows that the thermal resistance of the inner convection term and the pipe conduction term cannot be neglected in the heat transfer equation in situations of low to medium inner convection coefficients h i and/or low to medium pipe conductivities K, especially in situations with large pipe sizes or/and great outer convection coefficients h 0
Directory of Open Access Journals (Sweden)
Wei Wang
2013-01-01
Full Text Available The precipitation of wax/solid paraffin during production, transportation, and processing of crude oil is a serious problem. It is essential to have a reliable model to predict the wax appearance temperature and the amount of solid precipitated at different conditions. This paper presents a work to predict the solid precipitation based on solid-liquid equilibrium with regular solution-molecular thermodynamic theory and characterization of the crude oil plus fraction. Due to the differences of solubility characteristics between solid and liquid phase, the solubility parameters of liquid and solid phase are calculated by a modified model. The heat capacity change between solid and liquid phase is considered and estimated in the thermodynamic model. An activity coefficient based thermodynamic method combined with two characteristic methods to calculate wax precipitation in crude oil, especially heavy oil, has been tested with experimental data. The results show that the wax appearance temperature and the amount of weight precipitated can be predicted well with the experimental data.
Robustness of regularities for energy centroids in the presence of random interactions
International Nuclear Information System (INIS)
Zhao, Y.M.; Arima, A.; Yoshida, N.; Ogawa, K.; Yoshinaga, N.; Kota, V. K. B.
2005-01-01
In this paper we study energy centroids such as those with fixed spin and isospin and those with fixed irreducible representations for both bosons and fermions, in the presence of random two-body and/or three-body interactions. Our results show that regularities of energy centroids of fixed-spin states reported in earlier works are very robust in these more complicated cases. We suggest that these behaviors might be intrinsic features of quantum many-body systems interacting by random forces
Lu, Dianchen; Seadawy, Aly R.; Ali, Asghar
2018-06-01
In this current work, we employ novel methods to find the exact travelling wave solutions of Modified Liouville equation and the Symmetric Regularized Long Wave equation, which are called extended simple equation and exp(-Ψ(ξ))-expansion methods. By assigning the different values to the parameters, different types of the solitary wave solutions are derived from the exact traveling wave solutions, which shows the efficiency and precision of our methods. Some solutions have been represented by graphical. The obtained results have several applications in physical science.
Yan, Xiao-Yong; Han, Xiao-Pu; Zhou, Tao; Wang, Bing-Hong
2011-12-01
We propose a simplified human regular mobility model to simulate an individual's daily travel with three sequential activities: commuting to workplace, going to do leisure activities and returning home. With the assumption that the individual has a constant travel speed and inferior limit of time at home and in work, we prove that the daily moving area of an individual is an ellipse, and finally obtain an exact solution of the gyration radius. The analytical solution captures the empirical observation well.
A note on local interior regularity of a suitable weak solution to the Navier--Stokes problem
Czech Academy of Sciences Publication Activity Database
Neustupa, Jiří
2013-01-01
Roč. 6, č. 5 (2013), s. 1391-1400 ISSN 1937-1632 R&D Projects: GA ČR GA13-00522S Institutional support: RVO:67985840 Keywords : Navier-Stokes equations * suitable weak solution * regularity Subject RIV: BA - General Mathematics http://aimsciences.org/journals/displayArticlesnew.jsp?paperID=8344
Czech Academy of Sciences Publication Activity Database
Neustupa, Jiří; Penel, P.
2014-01-01
Roč. 46, č. 2 (2014), s. 1681-1700 ISSN 0036-1410 R&D Projects: GA ČR GA13-00522S Institutional support: RVO:67985840 Keywords : Navier-Stokes equations * weak solution * regularity criteria Subject RIV: BA - General Mathematics Impact factor: 1.265, year: 2014 http://epubs.siam.org/doi/abs/10.1137/120874874
Point interactions of the dipole type defined through a three-parametric power regularization
International Nuclear Information System (INIS)
Zolotaryuk, A V
2010-01-01
A family of point interactions of the dipole type is studied in one dimension using a regularization by rectangles in the form of a barrier and a well separated by a finite distance. The rectangles and the distance are parametrized by a squeezing parameter ε → 0 with three powers μ, ν and τ describing the squeezing rates for the barrier, the well and the distance, respectively. This parametrization allows us to construct a whole family of point potentials of the dipole type including some other point interactions, such as e.g. δ-potentials. Varying the power τ, it is possible to obtain in the zero-range limit the following two cases: (i) the limiting δ'-potential is opaque (the conventional result obtained earlier by some authors) or (ii) this potential admits a resonant tunneling (the opposite result obtained recently by other authors). The structure of resonances (if any) also depends on a regularizing sequence. The sets of the {μ, ν, τ}-space where a non-zero (resonant or non-resonant) transmission occurs are found. For all these cases in the zero-range limit the transfer matrix is shown to be with real parameters χ and g depending on a regularizing sequence. Those cases when χ ≠ 1 and g ≠ 0 mean that the corresponding δ'-potential is accompanied by an effective δ-potential.
Low regularity solutions of the Chern-Simons-Higgs equations in the Lorentz gauge
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Nikolaos Bournaveas
2009-09-01
Full Text Available We prove local well-posedness for the 2+1-dimensional Chern-Simons-Higgs equations in the Lorentz gauge with initial data of low regularity. Our result improves earlier results by Huh [10, 11].
Czech Academy of Sciences Publication Activity Database
Sajfrtová, Marie; Sovová, Helena
2012-01-01
Roč. 42, SI (2012), s. 1682-1691 E-ISSN 1877-7058. [International Congress of Chemical and Process Engineering CHISA 2012 and 15th Conference PRES 2012 /20./. Prague, 25.08.2012-29.08.2012] R&D Projects: GA TA ČR TA01010578 Institutional support: RVO:67985858 Keywords : supercritical fluid extraction * sea buckthom leaves * solute-solute interaction Subject RIV: CI - Industrial Chemistry, Chemical Engineering
Cockrell, C. R.
1989-01-01
Numerical solutions of the differential equation which describe the electric field within an inhomogeneous layer of permittivity, upon which a perpendicularly-polarized plane wave is incident, are considered. Richmond's method and the Runge-Kutta method are compared for linear and exponential profiles of permittivities. These two approximate solutions are also compared with the exact solutions.
Krasin, V. P.; Soyustova, S. I.
2018-03-01
The solubility of Fe, Cr, Ni, V, Mn and Mo in sodium-potassium melt has been calculated using the mathematical framework of pseudo-regular solution model. The calculation results are compared with available published experimental data on mass transfer of components of austenitic stainless steel in sodium-potassium loop under non-isothermal conditions. It is shown that the parameters of pair interaction of oxygen with transition metal can be used to predict the corrosion behavior of structural materials in sodium-potassium melt in the presence of oxygen impurity. The results of calculation of threshold concentration of oxygen of ternary oxide formation of sodium with transitional metals (Fe, Cr, Ni, V, Mn, Mo) are given in conditions when pure solid metal comes in contact with sodium-potassium melt.
Energy Technology Data Exchange (ETDEWEB)
Hao, Ming; Wang, Yanli, E-mail: ywang@ncbi.nlm.nih.gov; Bryant, Stephen H., E-mail: bryant@ncbi.nlm.nih.gov
2016-02-25
Identification of drug-target interactions (DTI) is a central task in drug discovery processes. In this work, a simple but effective regularized least squares integrating with nonlinear kernel fusion (RLS-KF) algorithm is proposed to perform DTI predictions. Using benchmark DTI datasets, our proposed algorithm achieves the state-of-the-art results with area under precision–recall curve (AUPR) of 0.915, 0.925, 0.853 and 0.909 for enzymes, ion channels (IC), G protein-coupled receptors (GPCR) and nuclear receptors (NR) based on 10 fold cross-validation. The performance can further be improved by using a recalculated kernel matrix, especially for the small set of nuclear receptors with AUPR of 0.945. Importantly, most of the top ranked interaction predictions can be validated by experimental data reported in the literature, bioassay results in the PubChem BioAssay database, as well as other previous studies. Our analysis suggests that the proposed RLS-KF is helpful for studying DTI, drug repositioning as well as polypharmacology, and may help to accelerate drug discovery by identifying novel drug targets. - Graphical abstract: Flowchart of the proposed RLS-KF algorithm for drug-target interaction predictions. - Highlights: • A nonlinear kernel fusion algorithm is proposed to perform drug-target interaction predictions. • Performance can further be improved by using the recalculated kernel. • Top predictions can be validated by experimental data.
International Nuclear Information System (INIS)
Hao, Ming; Wang, Yanli; Bryant, Stephen H.
2016-01-01
Identification of drug-target interactions (DTI) is a central task in drug discovery processes. In this work, a simple but effective regularized least squares integrating with nonlinear kernel fusion (RLS-KF) algorithm is proposed to perform DTI predictions. Using benchmark DTI datasets, our proposed algorithm achieves the state-of-the-art results with area under precision–recall curve (AUPR) of 0.915, 0.925, 0.853 and 0.909 for enzymes, ion channels (IC), G protein-coupled receptors (GPCR) and nuclear receptors (NR) based on 10 fold cross-validation. The performance can further be improved by using a recalculated kernel matrix, especially for the small set of nuclear receptors with AUPR of 0.945. Importantly, most of the top ranked interaction predictions can be validated by experimental data reported in the literature, bioassay results in the PubChem BioAssay database, as well as other previous studies. Our analysis suggests that the proposed RLS-KF is helpful for studying DTI, drug repositioning as well as polypharmacology, and may help to accelerate drug discovery by identifying novel drug targets. - Graphical abstract: Flowchart of the proposed RLS-KF algorithm for drug-target interaction predictions. - Highlights: • A nonlinear kernel fusion algorithm is proposed to perform drug-target interaction predictions. • Performance can further be improved by using the recalculated kernel. • Top predictions can be validated by experimental data.
Electrostatic interactions in aqueous solutions of polyelectrolyte
International Nuclear Information System (INIS)
Belloni, Luc
1982-01-01
In this study, the structure, equilibrium and transport properties of poly-electrolytes solutions are reported. These dissymmetric systems are studied in the context of a primitive model (Charged hard spheres and rods in a solvent continuum). The first phenomenon studied is the strong electrostatic attractive interaction of counterions on the poly-ion surface. The model used considers the poly-ions on a matrix and the different concentrations are calculated using the P.B. equation. Auto-diffusion coefficients obtained give a good description of experimental slowing down of the counterions. The model allows a correlation between the theoretical limits represented by Bjerrum's and Manning's models and gives a physical significance to the concept of condensation. In the second part, the complete structure is calculated using only slightly restrictive H.N.C. approximation. This theory enables all the pair correlation functions to be calculated as well as thermodynamic data and structure factors. The last part of this study treats transport phenomena. Quasi-elastic light scattering gives information on the autocorrelation function of the scattered light intensity. Analysis using cumulants leads to an effective diffusion coefficient which is theoretically related to the structure factor and the hydrodynamic interactions. A crude approximation of the last contribution allows to fit the experimental data. (author) [fr
Zeroth order regular approximation approach to electric dipole moment interactions of the electron
Gaul, Konstantin; Berger, Robert
2017-07-01
A quasi-relativistic two-component approach for an efficient calculation of P ,T -odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock and a complex generalized Kohn-Sham scheme within the zeroth order regular approximation. In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electric field acting on the unpaired electron for RaF, BaF, YbF, and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.
Analytical Structuring of Periodic and Regular Cascading Solutions in Self-Pulsing Lasers
Directory of Open Access Journals (Sweden)
Belkacem Meziane
2008-01-01
Full Text Available A newly proposed strong harmonic-expansion method is applied to the laser-Lorenz equations to analytically construct a few typical solutions, including the first few expansions of the well-known period-doubling cascade that characterizes the system in its self-pulsing regime of operation. These solutions are shown to evolve in accordance with the driving frequency of the permanent solution that we recently reported to illustrate the system. The procedure amounts to analytically construct the signal Fourier transform by applying an iterative algorithm that reconstitutes the first few terms of its development.
Directory of Open Access Journals (Sweden)
Liquan Mei
2014-01-01
Full Text Available A Galerkin method for a modified regularized long wave equation is studied using finite elements in space, the Crank-Nicolson scheme, and the Runge-Kutta scheme in time. In addition, an extrapolation technique is used to transform a nonlinear system into a linear system in order to improve the time accuracy of this method. A Fourier stability analysis for the method is shown to be marginally stable. Three invariants of motion are investigated. Numerical experiments are presented to check the theoretical study of this method.
Drug–drug interaction of microdose and regular-dose omeprazole with a CYP2C19 inhibitor and inducer
Park, Gab-jin; Bae, Soo Hyeon; Park, Wan-Su; Han, Seunghoon; Park, Min-Ho; Shin, Seok-Ho; Shin, Young G; Yim, Dong-Seok
2017-01-01
Purpose A microdose drug–drug interaction (DDI) study may be a valuable tool for anticipating drug interaction at therapeutic doses. This study aimed to compare the magnitude of DDIs at microdoses and regular doses to explore the applicability of a microdose DDI study. Patients and methods Six healthy male volunteer subjects were enrolled into each DDI study of omeprazole (victim) and known perpetrators: fluconazole (inhibitor) and rifampin (inducer). For both studies, the microdose (100 μg, cold compound) and the regular dose (20 mg) of omeprazole were given at days 0 and 1, respectively. On days 2–9, the inhibitor or inducer was given daily, and the microdose and regular dose of omeprazole were repeated at days 8 and 9, respectively. Full omeprazole pharmacokinetic samplings were performed at days 0, 1, 8, and 9 of both studies for noncompartmental analysis. Results The magnitude of the DDI, the geometric mean ratios (with perpetrator/omeprazole only) of maximum concentration (Cmax) and area under the curve to the last measurement (AUCt) of the microdose and the regular dose were compared. The geometric mean ratios in the inhibition study were: 2.17 (micro) and 2.68 (regular) for Cmax, and 4.07 (micro), 4.33 (regular) for AUCt. For the induction study, they were 0.26 (micro) and 0.21 (regular) for Cmax, and 0.16 (micro) and 0.15 (regular) for AUCt. There were no significant statistical differences in the magnitudes of DDIs between microdose and regular-dose conditions, regardless of induction or inhibition. Conclusion Our results may be used as partial evidence that microdose DDI studies may replace regular-dose studies, or at least be used for DDI-screening purposes. PMID:28408803
Drug-drug interaction of microdose and regular-dose omeprazole with a CYP2C19 inhibitor and inducer.
Park, Gab-Jin; Bae, Soo Hyeon; Park, Wan-Su; Han, Seunghoon; Park, Min-Ho; Shin, Seok-Ho; Shin, Young G; Yim, Dong-Seok
2017-01-01
A microdose drug-drug interaction (DDI) study may be a valuable tool for anticipating drug interaction at therapeutic doses. This study aimed to compare the magnitude of DDIs at microdoses and regular doses to explore the applicability of a microdose DDI study. Six healthy male volunteer subjects were enrolled into each DDI study of omeprazole (victim) and known perpetrators: fluconazole (inhibitor) and rifampin (inducer). For both studies, the microdose (100 μg, cold compound) and the regular dose (20 mg) of omeprazole were given at days 0 and 1, respectively. On days 2-9, the inhibitor or inducer was given daily, and the microdose and regular dose of omeprazole were repeated at days 8 and 9, respectively. Full omeprazole pharmacokinetic samplings were performed at days 0, 1, 8, and 9 of both studies for noncompartmental analysis. The magnitude of the DDI, the geometric mean ratios (with perpetrator/omeprazole only) of maximum concentration (C max ) and area under the curve to the last measurement (AUC t ) of the microdose and the regular dose were compared. The geometric mean ratios in the inhibition study were: 2.17 (micro) and 2.68 (regular) for C max , and 4.07 (micro), 4.33 (regular) for AUC t . For the induction study, they were 0.26 (micro) and 0.21 (regular) for C max , and 0.16 (micro) and 0.15 (regular) for AUC t . There were no significant statistical differences in the magnitudes of DDIs between microdose and regular-dose conditions, regardless of induction or inhibition. Our results may be used as partial evidence that microdose DDI studies may replace regular-dose studies, or at least be used for DDI-screening purposes.
International Nuclear Information System (INIS)
Vedernikov, M.V.; Dvunitkin, V.G.; Zhumagulov, A.
1978-01-01
Given are new experimental data about specific electric resistance of 10 systems of binary continuous solid metal solutions at the temperatures of 293 and 4.2 K: Cr-V, Mo-Nb, Mo-V, Cr-Mo, Nb-V, Ti-Zr, Hf-Zr, Hf-Ti, Sc-Zr, Sc-Hf. For the first time a comparative analysis of all available data on the resistance dependence on the composition of systems of continuous solid solutions, which covers 21 systems, is carried out. The ''resistance-composition'' dependence for such alloy systems is found to be of two types. The dependence of the first type is characteristic of the systems, formed by two isoelectronic metals, the dependence of the second type - for the systems, formed by non-isoelectronic metals. Thermo-emf of each type of solid solutions differently depends on their compositions
Directory of Open Access Journals (Sweden)
Özkan Güner
2014-01-01
Full Text Available We apply the functional variable method, exp-function method, and (G′/G-expansion method to establish the exact solutions of the nonlinear fractional partial differential equation (NLFPDE in the sense of the modified Riemann-Liouville derivative. As a result, some new exact solutions for them are obtained. The results show that these methods are very effective and powerful mathematical tools for solving nonlinear fractional equations arising in mathematical physics. As a result, these methods can also be applied to other nonlinear fractional differential equations.
Tugay, A. V.; Zakordonskiy, V. P.
2006-06-01
The association of cationogenic benzethonium chloride with polymethacrylic acid in aqueous solutions was studied by nephelometry, conductometry, tensiometry, viscometry, and pH-metry. The critical concentrations of aggregation and polymer saturation with the surface-active substance were determined. A model describing processes in such systems step by step was suggested.
Ito's formula in UMD Banach spaces and regularity of solution of the Zakai equation
Brzezniak, Z.; Van Neerven, J.M.A.M.; Veraar, M.C.; Weis, L.
2008-01-01
Using the theory of stochastic integration for processes with values in a UMD Banach space developed recently by the authors, an Itô formula is proved which is applied to prove the existence of strong solutions for a class of stochastic evolution equations in UMD Banach spaces. The abstract results
Global Existence and Uniqueness of Weak and Regular Solutions of Shallow Shells with Thermal Effects
Energy Technology Data Exchange (ETDEWEB)
Menzala, G. Perla, E-mail: perla@lncc.br [National Laboratory of Scientific Computation, (LNCC/MCTI) (Brazil); Cezaro, F. Travessini De, E-mail: fabianacezaro@furg.br [Federal University of Rio Grande (FURG/IMEF), Institute of Mathematics, Statistics and Physics (Brazil)
2016-10-15
We study a dynamical thin shallow shell whose elastic deformations are described by a nonlinear system of Marguerre–Vlasov’s type under the presence of thermal effects. Our main result is the proof of a global existence and uniqueness of a weak solution in the case of clamped boundary conditions. Standard techniques for uniqueness do not work directly in this case. We overcame this difficulty using recent work due to Lasiecka (Appl Anal 4:1376–1422, 1998).
Energy Technology Data Exchange (ETDEWEB)
Spitsyn, V. I.; Balukova, V. D.; Gromov, V. V.; Zakharov, S. I.; Zhagin, B. P.; Spiridonov, F. M.
1960-07-01
Research on the sorption of radioisotopes under natural conditions employing the controlled filtration process was performed. Radioisotopes were introduced into the solution as soon as filtration had become steady and the process continued for four months. Soil samples were then taken by drilling at different depths and analysed to determine their radioisotope content. Diffusion of radioisotopes was observed at depths of up to 10 m; two distinct boundaries of soil-activity decrease were ascertained: at the surface of the site and at the depth of the solution filtration front. In addition, the radiostrontium absorption by natural sorbents, principally pure minerals widely distributed in soils and subsoils, was investigated separately. The presence of calcium ions, even in small quantities, sharply reduces the degree of radiostrontium sorption. However, other conditions being equal, strontium may be absorbed to a greater extent than calcium, according to the composition of the sorbent. The field investigations of radiostrontium sorption and migration showed that when filtering radioactive solutions two possible variants have to be taken into account. In the first case the solutions are discharged into soil unaffected by any flow of ground water. In this situation the radiostrontium is retained by the soil. In the second case, the radioisotopes proceed directly into the water-bearing horizon. The radiostrontium will then migrate with the ground water flow and through the soil and this migration will be further affected by the sorption and desorption processes occurring. The experiments performed demonstrate the ease with which long-lived radioisotopes migrate under natural conditions and call attention to the need for thorough study of ground water problems in connexion with various methods of disposing of radioactive waste into ground. (author)
International Nuclear Information System (INIS)
Kyed, Mads
2014-01-01
The existence, uniqueness and regularity of time-periodic solutions to the Navier–Stokes equations in the three-dimensional whole space are investigated. We consider the Navier–Stokes equations with a non-zero drift term corresponding to the physical model of a fluid flow around a body that moves with a non-zero constant velocity. The existence of a strong time-periodic solution is shown for small time-periodic data. It is further shown that this solution is unique in a large class of weak solutions that can be considered physically reasonable. Finally, we establish regularity properties for any strong solution regardless of its size. (paper)
Renormalization group equation for interacting Thirring fields in dimensional regularization scheme
International Nuclear Information System (INIS)
Chowdhury, A.R.; Roy, T.; Kar, S.
1976-01-01
The dynamics of two interacting Thirring fields has been investigated within the dimensional regularization framework. The coupling constants are renormalized in the same way as observed in the non-perturbative approach of Ansel'm et al (Sov. Phys. - JETP 36: 608 (1959)). Functionsβsub(i)(g 1 , g 2 , g 3 ) and γsub(i)(g 1 , g 2 , g 3 ), pertaining to the stability and anomalous behaviour of the problem, are computed up to a third order in the coupling parameters. With the help of these, subsidiary non-linear differential equations of the renormalization group are studied in 2-epsilon dimension. The results show up some peculiar features of the theory: a zero of βsub(i)(g 1 , g 2 , g 3 ) corresponding to g 2 approximately α√epsilon, a characteristic of phi theory. The scale invariant limit is reached when g 2 → 0 (i.e. the two Thirring fields are decoupled) and also when g 1 = xg 2 = g 3 , where x is a root of 2x 3 + 2x 2 - 1 = 0. The branch-point zero makes the transition to the epsilon tends to 0 limit non-unique. The anomalous dimensions are obtained and seen to match that of the Dashen-Frishman model (Phys. Lett.; 46B 439 (1973)). The existence of a non-trivial scale invariant limit distinguishes the model from many simple field theories. (author)
Boschi, Lapo
2006-10-01
I invert a large set of teleseismic phase-anomaly observations, to derive tomographic maps of fundamental-mode surface wave phase velocity, first via ray theory, then accounting for finite-frequency effects through scattering theory, in the far-field approximation and neglecting mode coupling. I make use of a multiple-resolution pixel parametrization which, in the assumption of sufficient data coverage, should be adequate to represent strongly oscillatory Fréchet kernels. The parametrization is finer over North America, a region particularly well covered by the data. For each surface-wave mode where phase-anomaly observations are available, I derive a wide spectrum of plausible, differently damped solutions; I then conduct a trade-off analysis, and select as optimal solution model the one associated with the point of maximum curvature on the trade-off curve. I repeat this exercise in both theoretical frameworks, to find that selected scattering and ray theoretical phase-velocity maps are coincident in pattern, and differ only slightly in amplitude.
Communication Solutions by Improving Interactive Art Projects
Directory of Open Access Journals (Sweden)
Gintarė Vainalavičiūtė
2016-03-01
Full Text Available The article examines the emergence of new forms of expression in modern society such as technology, which makes the traditional art active and the users are drawn into the processes of creation and dissemination. Interactive art technology gradually integrates more and more people to be interested on it because of its innovative and interesting concept and idea. Interactive art removes traditional boundaries between the artist and “public”. Appearance of the new modern technologies in the art provoked the development of the interactive art which later evolved into some other forms of art as cinema, interactive dance, music and etc. The article is based on Lithuanian and foreign academic works, interactive art definition is provided the theoretical aspect of an interactive art projects is highlighted. The modern theories of marketing communications are defined. To solve examined issues marketing communication model with highlighted key elements is proposed.
Regularities of growth, condensation, solution of vapour and gaseous bubbles in turbulent flows
International Nuclear Information System (INIS)
Avdeev, A.A.
1988-01-01
Corrections for interphase transfer exchange intensity and for bubbles dynamics in the forced turbulent flow as well are obtained on the basis of the surface periodical restoration model. Analysis of the effects, caused by turbulence additional generation due to bubbles floating-up within gravity field, is carried out. Formulae for calculating interphase heat and mass transfer at bubbling are suggested. Application limits for the developed model are determined. Comparison of calculation results according to the derived universal dependence with experimental data on growth rates and condensation of vapour bubble, and on solution rates of gaseous bubbles in water (Re=8x10 3 -2x10 6 ; Pr0.83-568, pressure up to 10 MPa) has revealed their good agreeme nt
Interactions of Chemistry Teachers with Gifted Students in a Regular High-School Chemistry Classroom
Benny, Naama; Blonder, Ron
2018-01-01
Regular high-school chemistry teachers view gifted students as one of several types of students in a regular (mixed-ability) classroom. Gifted students have a range of unique abilities that characterize their learning process: mostly they differ in three key learning aspects: their faster learning pace, increased depth of understanding, and…
Drug–drug interaction of microdose and regular-dose omeprazole with a CYP2C19 inhibitor and inducer
Directory of Open Access Journals (Sweden)
Park G
2017-03-01
Full Text Available Gab-jin Park,1 Soo Hyeon Bae,1 Wan-Su Park,1 Seunghoon Han,1 Min-Ho Park,2 Seok-Ho Shin,2 Young G Shin,2 Dong-Seok Yim1,2 1Department of Clinical Pharmacology and Therapeutics, Seoul St Mary’s Hospital, PIPET (Pharmacometrics Institute for Practical Education and Training, College of Medicine, Catholic University of Korea, Seoul, South Korea; 2College of Pharmacy, Chungnam National University, Daejeon, South Korea Purpose: A microdose drug–drug interaction (DDI study may be a valuable tool for anticipating drug interaction at therapeutic doses. This study aimed to compare the magnitude of DDIs at microdoses and regular doses to explore the applicability of a microdose DDI study. Patients and methods: Six healthy male volunteer subjects were enrolled into each DDI study of omeprazole (victim and known perpetrators: fluconazole (inhibitor and rifampin (inducer. For both studies, the microdose (100 µg, cold compound and the regular dose (20 mg of omeprazole were given at days 0 and 1, respectively. On days 2–9, the inhibitor or inducer was given daily, and the microdose and regular dose of omeprazole were repeated at days 8 and 9, respectively. Full omeprazole pharmacokinetic samplings were performed at days 0, 1, 8, and 9 of both studies for noncompartmental analysis. Results: The magnitude of the DDI, the geometric mean ratios (with perpetrator/omeprazole only of maximum concentration (Cmax and area under the curve to the last measurement (AUCt of the microdose and the regular dose were compared. The geometric mean ratios in the inhibition study were: 2.17 (micro and 2.68 (regular for Cmax, and 4.07 (micro, 4.33 (regular for AUCt. For the induction study, they were 0.26 (micro and 0.21 (regular for Cmax, and 0.16 (micro and 0.15 (regular for AUCt. There were no significant statistical differences in the magnitudes of DDIs between microdose and regular-dose conditions, regardless of induction or inhibition. Conclusion: Our results may be
Directory of Open Access Journals (Sweden)
S. A. Eftekhari
Full Text Available AbstractThe differential quadrature method (DQM is one of the most elegant and efficient methods for the numerical solution of partial differential equations arising in engineering and applied sciences. It is simple to use and also straightforward to implement. However, the DQM is well-known to have some difficulty when applied to partial differential equations involving singular functions like the Dirac-delta function. This is caused by the fact that the Dirac-delta function cannot be directly discretized by the DQM. To overcome this difficulty, this paper presents a simple differential quadrature procedure in which the Dirac-delta function is replaced by regularized smooth functions. By regularizing the Dirac-delta function, such singular function is treated as non-singular functions and can be easily and directly discretized using the DQM. To demonstrate the applicability and reliability of the proposed method, it is applied here to solve some moving load problems of beams and rectangular plates, where the location of the moving load is described by a time-dependent Dirac-delta function. The results generated by the proposed method are compared with analytical and numerical results available in the literature. Numerical results reveal that the proposed method can be used as an efficient tool for dynamic analysis of beam- and plate-type structures traversed by moving dynamic loads.
DEFF Research Database (Denmark)
Montoya-Martinez, Jair; Artes-Rodriguez, Antonio; Pontil, Massimiliano
2014-01-01
We consider the estimation of the Brain Electrical Sources (BES) matrix from noisy electroencephalographic (EEG) measurements, commonly named as the EEG inverse problem. We propose a new method to induce neurophysiological meaningful solutions, which takes into account the smoothness, structured...... sparsity, and low rank of the BES matrix. The method is based on the factorization of the BES matrix as a product of a sparse coding matrix and a dense latent source matrix. The structured sparse-low-rank structure is enforced by minimizing a regularized functional that includes the ℓ21-norm of the coding...... matrix and the squared Frobenius norm of the latent source matrix. We develop an alternating optimization algorithm to solve the resulting nonsmooth-nonconvex minimization problem. We analyze the convergence of the optimization procedure, and we compare, under different synthetic scenarios...
Directory of Open Access Journals (Sweden)
Jose Luiz Boldrini
2003-11-01
Full Text Available We study the existence and regularity of weak solutions of a phase field type model for pure material solidification in presence of natural convection. We assume that the non-stationary solidification process occurs in a two dimensional bounded domain. The governing equations of the model are the phase field equation coupled with a nonlinear heat equation and a modified Navier-Stokes equation. These equations include buoyancy forces modelled by Boussinesq approximation and a Carman-Koseny term to model the flow in mushy regions. Since these modified Navier-Stokes equations only hold in the non-solid regions, which are not known a priori, we have a free boundary-value problem.
Interaction of photons with some solutions
International Nuclear Information System (INIS)
Singh, Kulwant; Gagandeep; Lark, B.S.; Sahota, H.S.
2000-01-01
With the advancement and applicability of gamma attenuation coefficients in a variety of applications, accurate data on narrow beam attenuation coefficients are required. In order to make use of the fact that scattering and absorption of gamma radiations are related to the density and effective atomic number of the material, a knowledge of the mass attenuation coefficients, μ/ρ is of prime importance. Hubbell and Seltzer have compiled the mass attenuation coefficients for a large number of compounds and mixtures of dosimetric and biological importance. The previous studies for the determination of attenuation coefficients have been concerned with crystalline samples in the solid form. In the pioneer work, Teli et al. have determined the gamma ray attenuation coefficients in dilute solutions of some salts. Gerward determined linear and mass attenuation coefficients in the general case as well as in the limit of extreme dilution. Recently Singh et al., measured attenuation coefficients of some solutes in water at different concentrations. The present study covers the study of attenuation coefficients of 1:1 and 1:2 electrolytes of some chlorides and sulphates in energy regions in which the influence of all photon processes can be seen and the investigation is expected to yield valuable information. (author)
Cosmological solutions in string theory with dilaton self interaction potential
International Nuclear Information System (INIS)
Mora, C.; Pimentel, L.O.
2003-01-01
In this work we present homogeneous and isotropic cosmological solutions for the low energy limit of string theory with a self interacting potential for the scalar field. For a potential that is a linear combination of two exponential, a family of exact solutions are found for the different spatial curvatures. Among this family a non singular accelerating solution for positive curvature is singled out and the violation of the energy conditions for that solution is studied, and also its astrophysical consequences. The string coupling for this solution is finite. (Author)
Principles of interactions in non-aqueous electrolyte solutions
Lyklema, J.
2013-01-01
In this paper a review is presented on the molecular interactions in non-aqueous media of low dielectric permittivity. Qualitative and quantitative distinctions with aqueous solutions are emphasized. The reviewed themes include dispersion forces, dissociation and association equilibria,
Solutions to raptor-wind farm interactions
Energy Technology Data Exchange (ETDEWEB)
Madders, M.; Walker, D.G. [CRE Energy Ltd., Scottish Power, Glasgow (United Kingdom)
2000-07-01
Wind energy developments in the uplands have the potential to adversely impact upon a number of raptor species by lowering survival and reproductive rates. In many cases, wind farms are proposed in areas where raptors are already under pressure from existing land uses, notably sheep grazing and forestry. This paper summarises the approach used to assess the impact of a 30MW wind farm on a pair of golden eagles in the Kintyre peninsula, Scotland. We outline the method being used to manage habitats for the benefit of the eagles and their prey. By adopting management practices that are both wide-scale and long-term, we aim to reduce the impact to the wind farm to levels considered acceptable by the conservation agencies, and improve breeding productivity of the eagles using the wind farm. The implications of this innovative approach for future raptor--wind farm interactions are discussed. (Author)
On condensation driven by electrostatic interactions in macroionic solutions
International Nuclear Information System (INIS)
Badirkhan, Z.; Tosi, M.P.
1989-04-01
Liquid-vapour phase separation, as it normally follows from attractive interactions, is demonstrated under pure Coulomb interactions for the primitive model of macroionic solutions in the mean spherical approximation and related to observations on dilute solutions of highly charged latex particles. It is stressed that the corresponding effective pair potential between macro-ions is of the DLVO repulsive type. (author). 14 refs, 2 figs
Abundant Interaction Solutions of Sine-Gordon Equation
Directory of Open Access Journals (Sweden)
DaZhao Lü
2012-01-01
Full Text Available With the help of computer symbolic computation software (e.g., Maple, abundant interaction solutions of sine-Gordon equation are obtained by means of a constructed Wronskian form expansion method. The method is based upon the forms and structures of Wronskian solutions of sine-Gordon equation, and the functions used in the Wronskian determinants do not satisfy linear partial differential equations. Such interaction solutions are difficultly obtained via other methods. And the method can be automatically carried out in computer.
Solute–Solute Interaction In α IRON: The Status QUO
Directory of Open Access Journals (Sweden)
Numakura H.
2015-09-01
Full Text Available An overview is presented on the interaction of substitutional solutes with carbon and nitrogen in α iron, which is an important factor in controlling the properties of steels. Starting from a simple model of trapping of the interstitial solute atoms by substitutional solute atoms, the principles of experimental methods for quantitative studies are described, focussing on the Snoek relaxation and solubility measurements, and the knowledge acquired by such experiments is reviewed. An account of recent theoretical approaches to the interaction is also given.
Approximate Solutions of Interactive Dynamic Influence Diagrams Using Model Clustering
DEFF Research Database (Denmark)
Zeng, Yifeng; Doshi, Prashant; Qiongyu, Cheng
2007-01-01
Interactive dynamic influence diagrams (I-DIDs) offer a transparent and semantically clear representation for the sequential decision-making problem over multiple time steps in the presence of other interacting agents. Solving I-DIDs exactly involves knowing the solutions of possible models...
Lawson, A C; Lashley, J C
2011-09-14
In this paper we apply the Aptekar-Ponyatovsky (AP) regular solution thermodynamic model to the analysis of experimental data for the coefficient of thermal expansion (CTE) and determine the AP model parameters for unalloyed cerium metal, Ce-Th-La alloys, and Pu-Ga alloys. We find that the high temperature CTE of cerium metal follows the predictions of the AP model based on low temperature, high pressure data. For Ce-Th-La alloys we use the AP parameters to track the suppression of the first-order γ-α cerium transition. We show the AP model accounts for the negative CTE observed for Pu-Ga alloys and is equivalent to an earlier invar model. Finally, we apply the AP parameters obtained for Pu-Ga alloys to rationalize the observed δ-α transformation pressures of these alloys. We show that the anomalous values of the Grüneisen and Grüneisen-Anderson parameters are important features of the thermal properties of plutonium. A strong analogy between the properties of plutonium and cerium is confirmed.
Gibbon, John D; Pal, Nairita; Gupta, Anupam; Pandit, Rahul
2016-12-01
We consider the three-dimensional (3D) Cahn-Hilliard equations coupled to, and driven by, the forced, incompressible 3D Navier-Stokes equations. The combination, known as the Cahn-Hilliard-Navier-Stokes (CHNS) equations, is used in statistical mechanics to model the motion of a binary fluid. The potential development of singularities (blow-up) in the contours of the order parameter ϕ is an open problem. To address this we have proved a theorem that closely mimics the Beale-Kato-Majda theorem for the 3D incompressible Euler equations [J. T. Beale, T. Kato, and A. J. Majda, Commun. Math. Phys. 94, 61 (1984)CMPHAY0010-361610.1007/BF01212349]. By taking an L^{∞} norm of the energy of the full binary system, designated as E_{∞}, we have shown that ∫_{0}^{t}E_{∞}(τ)dτ governs the regularity of solutions of the full 3D system. Our direct numerical simulations (DNSs) of the 3D CHNS equations for (a) a gravity-driven Rayleigh Taylor instability and (b) a constant-energy-injection forcing, with 128^{3} to 512^{3} collocation points and over the duration of our DNSs confirm that E_{∞} remains bounded as far as our computations allow.
John A. D. Appleby
2010-01-01
We consider the rate of convergence to equilibrium of Volterra integrodifferential equations with infinite memory. We show that if the kernel of Volterra operator is regularly varying at infinity, and the initial history is regularly varying at minus infinity, then the rate of convergence to the equilibrium is regularly varying at infinity, and the exact pointwise rate of convergence can be determined in terms of the rate of decay of the kernel and the rate of growth of the initial history. ...
A Mesoscopic Model for Protein-Protein Interactions in Solution
Lund, Mikael; Jönsson, Bo
2003-01-01
Protein self-association may be detrimental in biological systems, but can be utilized in a controlled fashion for protein crystallization. It is hence of considerable interest to understand how factors like solution conditions prevent or promote aggregation. Here we present a computational model describing interactions between protein molecules in solution. The calculations are based on a molecular description capturing the detailed structure of the protein molecule using x-ray or nuclear ma...
Czech Academy of Sciences Publication Activity Database
Neustupa, Jiří
2014-01-01
Roč. 139, č. 4 (2014), s. 685-698 ISSN 0862-7959 R&D Projects: GA ČR GA13-00522S Institutional support: RVO:67985840 Keywords : Navier-Stokes equation * suitable weak solution * regularity Subject RIV: BA - General Mathematics http://hdl.handle.net/10338.dmlcz/144145
Ions in solution basic principles of chemical interactions
Burgess, J
1999-01-01
This outline of the principles and chemical interactions in inorganic solution chemistry delivers a course module in an area of considerable complexity. Problems with solutions and tutorial hints to test comprehension have been added as a feature to check readers' understanding and assist self-study. Exercises and projects are also provided to help readers deepen and extend their knowledge and understanding. Inorganic solution chemistry is treated thoroughly Emphasis is placed upon NMR, UV-VIS, IR Raman spectroscopy, X-ray diffraction, and such topics as acid-base behaviour, stability constants and kinetics.
Raut, Ashlesha S; Kalonia, Devendra S
2015-04-01
Opalescence indicates physical instability of a formulation because of the presence of aggregates or liquid-liquid phase separation in solution and has been reported for monoclonal antibody (mAb) formulations. Increased solution opalescence can be attributed to attractive protein-protein interactions (PPIs). Techniques including light scattering, AUC, or membrane osmometry are routinely employed to measure PPIs in dilute solutions, whereas opalescence is seen at relatively higher concentrations, where both long- and short-range forces contribute to overall PPIs. The mAb molecule studied here shows a unique property of high opalescence because of liquid-liquid phase separation. In this study, opalescence measurements are correlated to PPIs measured in diluted and concentrated solutions using light scattering (kD ) and high-frequency rheology (G'), respectively. Charges on the molecules were calculated using zeta potential measurements. Results indicate that high opalescence and phase separation are a result of the attractive interactions in solution; however, the presence of attractive interactions do not always imply phase separation. Temperature dependence of opalescence suggests that thermodynamic contribution to opalescence is significant and Tcloud can be utilized as a potential tool to assess attractive interactions in solution. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.
Directory of Open Access Journals (Sweden)
Appleby JohnAD
2010-01-01
Full Text Available We consider the rate of convergence to equilibrium of Volterra integrodifferential equations with infinite memory. We show that if the kernel of Volterra operator is regularly varying at infinity, and the initial history is regularly varying at minus infinity, then the rate of convergence to the equilibrium is regularly varying at infinity, and the exact pointwise rate of convergence can be determined in terms of the rate of decay of the kernel and the rate of growth of the initial history. The result is considered both for a linear Volterra integrodifferential equation as well as for the delay logistic equation from population biology.
Associative Interactions in Crowded Solutions of Biopolymers Counteract Depletion Effects.
Groen, Joost; Foschepoth, David; te Brinke, Esra; Boersma, Arnold J; Imamura, Hiromi; Rivas, Germán; Heus, Hans A; Huck, Wilhelm T S
2015-10-14
The cytosol of Escherichia coli is an extremely crowded environment, containing high concentrations of biopolymers which occupy 20-30% of the available volume. Such conditions are expected to yield depletion forces, which strongly promote macromolecular complexation. However, crowded macromolecule solutions, like the cytosol, are very prone to nonspecific associative interactions that can potentially counteract depletion. It remains unclear how the cytosol balances these opposing interactions. We used a FRET-based probe to systematically study depletion in vitro in different crowded environments, including a cytosolic mimic, E. coli lysate. We also studied bundle formation of FtsZ protofilaments under identical crowded conditions as a probe for depletion interactions at much larger overlap volumes of the probe molecule. The FRET probe showed a more compact conformation in synthetic crowding agents, suggesting strong depletion interactions. However, depletion was completely negated in cell lysate and other protein crowding agents, where the FRET probe even occupied slightly more volume. In contrast, bundle formation of FtsZ protofilaments proceeded as readily in E. coli lysate and other protein solutions as in synthetic crowding agents. Our experimental results and model suggest that, in crowded biopolymer solutions, associative interactions counterbalance depletion forces for small macromolecules. Furthermore, the net effects of macromolecular crowding will be dependent on both the size of the macromolecule and its associative interactions with the crowded background.
Czech Academy of Sciences Publication Activity Database
Guo, Z.; Kučera, P.; Skalák, Zdeněk
2018-01-01
Roč. 458, č. 1 (2018), s. 755-766 ISSN 0022-247X R&D Projects: GA ČR GA13-00522S Institutional support: RVO:67985874 Keywords : Navier Stokes equations * conditional regularity * regularity criteria * vorticity * Besov spaces * bony decomposition Subject RIV: BA - General Mathematics OBOR OECD: Fluids and plasma physics (including surface physics) Impact factor: 1.064, year: 2016
Weak solutions for Euler systems with non-local interactions
Czech Academy of Sciences Publication Activity Database
Carrillo, J. A.; Feireisl, Eduard; Gwiazda, P.; Swierczewska-Gwiazda, A.
2017-01-01
Roč. 95, č. 3 (2017), s. 705-724 ISSN 0024-6107 EU Projects: European Commission(XE) 320078 - MATHEF Institutional support: RVO:67985840 Keywords : Euler system * dissipative solutions * Newtonian interaction Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 0.895, year: 2016 http://onlinelibrary.wiley.com/doi/10.1112/jlms.12027/abstract
Cummine, Jacqueline; Amyotte, Josee; Pancheshen, Brent; Chouinard, Brea
2011-01-01
The Frequency (high vs. low) x Regularity (regular vs. exception) interaction found on naming response times is often taken as evidence for parallel processing of sub-lexical and lexical systems. Using a Go/No-go naming task, we investigated the effect of nonword versus pseudohomophone foils on sub-lexical processing and the subsequent Frequency x…
Bulk viscosity, interaction and the viability of phantom solutions
Energy Technology Data Exchange (ETDEWEB)
Leyva, Yoelsy; Sepulveda, Mirko [Universidad de Tarapaca, Departamento de Fisica, Facultad de Ciencias, Arica (Chile)
2017-06-15
We study the dynamics of a bulk viscosity model in the Eckart approach for a spatially flat Friedmann-Robertson-Walker (FRW) Universe. We have included radiation and dark energy, assumed as perfect fluids, and dark matter treated as an imperfect fluid having bulk viscosity. We also introduce an interaction term between the dark matter and dark energy components. Considering that the bulk viscosity is proportional to the dark matter energy density and imposing a complete cosmological dynamics, we find bounds on the bulk viscosity in order to reproduce a matter-dominated era (MDE). This constraint is independent of the interaction term. Some late time phantom solutions are mathematically possible. However, the constraint imposed by a MDE restricts the interaction parameter, in the phantom solutions, to a region consistent with a null value, eliminating the possibility of late time stable solutions with w < -1. From the different cases that we study, the only possible scenario, with bulk viscosity and interaction term, belongs to the quintessence region. In the latter case, we find bounds on the interaction parameter compatible with latest observational data. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Rubtsov, Yury I.; Kazakov, Anatoly I.; Lempert, David B.; Manelis, George B. [Institute of Problems of Chemical Physics of Russian Academy of Sciences, Semenov Av. 1, Chernogolovka, Moscow Region, 142432 (Russian Federation)
2006-12-15
Ammonium nitrate (AN) is used as an oxidant in a series of systems with a wide spectrum of applications, from explosive compositions up to smokeless stoichiometric self-burning compositions with low combustion temperature. The knowledge of the thermal stability of such compositions is of great importance in using them in practice. In this work the research of kinetics of heat release in the interaction of AN with different organic compounds has been performed using the automatic differential calorimeter. (Abstract Copyright [2006], Wiley Periodicals, Inc.)
SUPPORTTING REGULAR AND ON-LINE BIOCHEMISTRY CLASSES USING INTERACTIVE LEARNING
Directory of Open Access Journals (Sweden)
F.C. Dórea
2004-05-01
Full Text Available Interactive learning on the Web may be a way to partially supplement the classroom learning ex-perience by providing an interactive environment similar to the classroom but with more attentionto individual student needs. New computational resources are available every day, and these newtechnologies that help the understanding process can be popularized by free full access web sites, asBiochemical View. This site, available at http://www.unb.br/cbsp/bioq, was developed at Universityof Braslia (UnB to support Biochemistry classes of this and any other Universities, since its alsoavailable in an English version. The contents - that include the usual metabolic pathways referentto the metabolism of carbohydrates, amino acids, lipids and nucleic acids - are presented in bi andthree-dimensional formats, easily accessible and assimilable, complemented with objective texts anddescription of regulation points. Protocols for experimental classes, reference materials, and specicinformation about each molecule of all pathways are also available, including metabolic participationschemes of them. An evaluation form of the site is available on-line, developed using PHP. Besidesthe positives results, the suggestions collected in these evaluations since 2001 have been guiding theactualizations. So, the site is the result of students opinions and needs.
Interactive telemedicine solution based on a secure mHealth application.
Eldeib, Ayman M
2014-01-01
In dynamic healthcare environments, caregivers and patients are constantly moving. To increase the healthcare quality when it is necessary, caregivers need the ability to reach each other and securely access medical information and services from wherever they happened to be. This paper presents an Interactive Telemedicine Solution (ITS) to facilitate and automate the communication within a healthcare facility via Voice over Internet Protocol (VOIP), regular mobile phones, and Wi-Fi connectivity. Our system has the capability to exchange/provide securely healthcare information/services across geographic barriers through 3G/4G wireless communication network. Our system assumes the availability of an Electronic Health Record (EHR) system locally in the healthcare organization and/or on the cloud network such as a nation-wide EHR system. This paper demonstrate the potential of our system to provide effectively and securely remote healthcare solution.
International Nuclear Information System (INIS)
Guo Boling.
1988-08-01
The existence and uniqueness of the global smooth solution for the initial-boundary value problem of the system of multi-dimensions SRWE are proved. The sufficient conditions of ''blowing up'' of the solution are given. (author). 6 refs
International Nuclear Information System (INIS)
Vorob'ev, A.F.; Monaenkova, A.S.; AlekseeV, G.I.
1987-01-01
In an air-tight tilting calorimeter with an isothermal casing enthalpies of praseodymium chloride solution in water, dimethyl sulfoxide (DMSO) - water mixtures, contaning 3.86 and 18.53 mol.% DMSO, and propylene carbonate (PC) - water mixtures, containing 1.85 and 3.23 mol.% PC are measured. The enthalpies of praseodymium chloride solution in the given mixtures in case of infinite solution dilution are determined. Solvation enthalpies of praseodymium and neodymium chlorides, as well as alkali earth metal and magnesium chlorides in water and DMSO - water and PC - water mixtures are calculated. Regularities in thermochemical characteristics of solutions of the given salts in DMSO - water and PC - water mixtures are discussed
Interaction of gypsum with lead in aqueous solutions
International Nuclear Information System (INIS)
Astilleros, J.M.; Godelitsas, A.; Rodriguez-Blanco, J.D.; Fernandez-Diaz, L.; Prieto, M.; Lagoyannis, A.; Harissopulos, S.
2010-01-01
Sorption processes on mineral surfaces are a critical factor in controlling the distribution and accumulation of potentially harmful metals in the environment. This work investigates the effectiveness of gypsum (CaSO 4 .2H 2 O) to sequester Pb. The interaction of gypsum fragments with Pb-bearing solutions (10, 100 and 1000 mg/L) was monitored by performing macroscopic batch-type experiments conducted at room temperature. The aqueous phase composition was periodically determined by Atomic Absorption Spectrometry (AAS), Ion Chromatography (IC) and Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). Regardless of the [Pb aq ] initial , a [Pb aq ] final aq ] initial ≥ 100 mg/L and significantly slower (t > 1 week) for [Pb aq ] initial = 10 mg/L. Speciation calculations revealed that after a long time of interaction (1 month), all the solutions reached equilibrium with respect to both gypsum and anglesite. For [Pb aq ] initial ≥ 100 mg/L, sorption takes place mainly via the rapid dissolution of gypsum and the simultaneous formation of anglesite both on the gypsum surface and in the bulk solution. In the case of [Pb aq ] initial = 10 mg/L, no anglesite precipitation was observed, but surface spectroscopy (proton Rutherford Backscattering Spectroscopy, p-RBS) confirmed the formation of Pb-bearing surface layers on the (0 1 0) gypsum surface in this case also. This study shows that the surface of gypsum can play an important role in the attenuation of Pb in contaminated waters.
Interactions of acidic solutions with sediments: a case study
International Nuclear Information System (INIS)
Peterson, S.R.; Serne, R.J.; Felmy, A.R.; Erikson, R.L.; Krupka, K.M.; Gee, G.W.
1984-01-01
A methodology is presented for investigating the chemical interactions of acidic solutions with sediments. The MINTEQ geochemical computer code was used to predict solid-phase reactions that might occur when acidic solutions contact neutral sediments which, in turn, may control the concentrations of certain dissolved components. Results of X-ray diffraction analysis of laboratory samples of sediments that have been contacted with acidic uranium mill tailings solutions suggest gypsum and jarosite precipitated. These same mineralogical changes were identified in sediment samples collected from a drained uranium mill evaporation pond (Lucky Mc mine in Wyoming) with a 10-year history of acid attack. Geochemical modeling predicted that these same phases and several amorphous solids not identifiable by X-ray diffraction should have precipitated in the contacted sediments. An equilibrium conceptual model consisting of an assemblage of minerals and amorphous solid phases was then developed to represent a sediment column through which uranium mill tailings solutions were percolated. The MINTEQ code was used to predict effluent solution concentrations resulting from the reactions of the tailings solution with the assemblage of solid phases in the conceptual model. The conceptual model successfully predicted the concentrations of several of the macro-constituents (e.g., Ca, SO 4 , Al, Fe, and Mn), but was not successful in modeling the concentrations of trace elements. The lack of success in predicting the observed trace metal concentrations suggests that other mechanisms, such as adsorption, must be included in future models. The geochemical modeling methodology coupled with the laboratory and field studies should be applicable to a variety of waste disposal problems
Late time solution for interacting scalar in accelerating spaces
Energy Technology Data Exchange (ETDEWEB)
Prokopec, Tomislav, E-mail: t.prokopec@uu.nl [Institute for Theoretical Physics, Spinoza Institute and EMME$\\Phi$, Utrecht University, Postbus 80.195, Utrecht, 3508 TD The Netherlands (Netherlands)
2015-11-01
We consider stochastic inflation in an interacting scalar field in spatially homogeneous accelerating space-times with a constant principal slow roll parameter ε. We show that, if the scalar potential is scale invariant (which is the case when scalar contains quartic self-interaction and couples non-minimally to gravity), the late-time solution on accelerating FLRW spaces can be described by a probability distribution function (PDF) ρ which is a function of φ/H only, where φ=φ( x-vector ) is the scalar field and H=H(t) denotes the Hubble parameter. We give explicit late-time solutions for ρarrow ρ{sub ∞}(φ/H), and thereby find the order ε corrections to the Starobinsky-Yokoyama result. This PDF can then be used to calculate e.g. various n-point functions of the (self-interacting) scalar field, which are valid at late times in arbitrary accelerating space-times with ε= constant.
Directory of Open Access Journals (Sweden)
Curtiss P Schneider
Full Text Available Much work has been performed on understanding the effects of additives on protein thermodynamics and degradation kinetics, in particular addressing the Hofmeister series and other broad empirical phenomena. Little attention, however, has been paid to the effect of additive-additive interactions on proteins. Our group and others have recently shown that such interactions can actually govern protein events, such as aggregation. Here we use dendrimers, which have the advantage that both size and surface chemical groups can be changed and therein studied independently. Dendrimers are a relatively new and broad class of materials which have been demonstrated useful in biological and therapeutic applications, such as drug delivery, perturbing amyloid formation, etc. Guanidinium modified dendrimers pose an interesting case given that guanidinium can form multiple attractive hydrogen bonds with either a protein surface or other components in solution, such as hydrogen bond accepting counterions. Here we present a study which shows that the behavior of such macromolecule species (modified PAMAM dendrimers is governed by intra-solvent interactions. Attractive guanidinium-anion interactions seem to cause clustering in solution, which inhibits cooperative binding to the protein surface but at the same time, significantly suppresses nonnative aggregation.
Interaction of indium trichloride with calcium carbonate in aqueous solutions
International Nuclear Information System (INIS)
Kochetkova, N.V.; Toptygina, G.M.; Soklakova, O.V.; Evdokimov, V.I.
1991-01-01
Interaction of indium trichloride with calcium carbonate in aqueous solutions was studied, using methods of potentiometry, isothermal solubility and physicochemical computer simulating. The Gibb's energy value for crystal indium trihydroxide formation was calculated on the basis of experimental data on In(OH) 3 solubility. The value obtained was used for estimating equilibrium composition of InCl 3 -HCl-CaCO 3 -CO 2 -H 2 O system at a temperature of 25 deg C and carbon dioxide partial pressure of 0.05 to 1 at
Interaction of natural borates with potassium hydroxide solution
International Nuclear Information System (INIS)
Azarova, L.A.; Vinogradov, E.E.; Kudinov, I.B.; Panasyuk, G.P.; Danilov, V.P.
2000-01-01
Interaction of natural borates - inyoite, ulexite and hydroboracite MgCa[B 3 O 4 (OH) 3 ] 2 ·3H 2 O with KOH solution is studied at 50 Deg C by the methods of chemical, x- ray phase, differential thermal analyses and IR spectroscopy. IR spectra points out on island character of forming borates and confirms the data of x-ray phase and chemical analyses about presence of asharite and calcium hydrous borate in resulting products. Hydroboracite (chain structure) under the action of potassium hydroxide passes into borates of magnesium and calcium with island structure and in this case boron transforms partially into liquid phase. When potassium hydroxide interacts with inyoite and ulexite calcium hydroxide and roentgenoamorphous boron-containing product precipitate [ru
Interaction of gypsum with lead in aqueous solutions
Energy Technology Data Exchange (ETDEWEB)
Astilleros, J.M., E-mail: jmastill@geo.ucm.es [Dpto. Cristalografia y Mineralogia, Universidad Complutense de Madrid, Jose Antonio Novais, 2, E-28040 Madrid (Spain); Godelitsas, A. [Department of Mineralogy and Petrology, Faculty of Geology and Geoenvironment, University of Athens, Panepistimioupoli Zographou, 15784 Athens (Greece); Rodriguez-Blanco, J.D. [School of Earth and Environments, Faculty of Environment, University of Leeds, Leeds LS2 9JT (United Kingdom); Fernandez-Diaz, L. [Dpto. Cristalografia y Mineralogia, Universidad Complutense de Madrid, Jose Antonio Novais, 2, E-28040 Madrid (Spain); Prieto, M. [Dpto. de Geologia, Universidad de Oviedo, E-30005 Oviedo (Spain); Lagoyannis, A.; Harissopulos, S. [Tandem Accelerator Laboratory, Institute of Nuclear Physics, NCSR ' Demokritos' , GR-15310 Attiki (Greece)
2010-07-15
Sorption processes on mineral surfaces are a critical factor in controlling the distribution and accumulation of potentially harmful metals in the environment. This work investigates the effectiveness of gypsum (CaSO{sub 4}.2H{sub 2}O) to sequester Pb. The interaction of gypsum fragments with Pb-bearing solutions (10, 100 and 1000 mg/L) was monitored by performing macroscopic batch-type experiments conducted at room temperature. The aqueous phase composition was periodically determined by Atomic Absorption Spectrometry (AAS), Ion Chromatography (IC) and Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES). Regardless of the [Pb{sub aq}]{sub initial}, a [Pb{sub aq}]{sub final} < 4 mg/L was always reached. The uptake process was fast (t < 1 h) for [Pb{sub aq}]{sub initial} {>=} 100 mg/L and significantly slower (t > 1 week) for [Pb{sub aq}]{sub initial} = 10 mg/L. Speciation calculations revealed that after a long time of interaction (1 month), all the solutions reached equilibrium with respect to both gypsum and anglesite. For [Pb{sub aq}]{sub initial} {>=} 100 mg/L, sorption takes place mainly via the rapid dissolution of gypsum and the simultaneous formation of anglesite both on the gypsum surface and in the bulk solution. In the case of [Pb{sub aq}]{sub initial} = 10 mg/L, no anglesite precipitation was observed, but surface spectroscopy (proton Rutherford Backscattering Spectroscopy, p-RBS) confirmed the formation of Pb-bearing surface layers on the (0 1 0) gypsum surface in this case also. This study shows that the surface of gypsum can play an important role in the attenuation of Pb in contaminated waters.
Interactive Tutoring in Blended Studies: Hindrances and Solutions
Directory of Open Access Journals (Sweden)
Asim Ismail Ilyas (Al-Titinchy
2016-01-01
Full Text Available This paper distinguishes between traditional teaching known as lecturing (the teacher centered approach; and tutoring (the contemporary technology-oriented interactive teaching/learning approach. It is based on the implementation of tutoring strategies of ‘blended studies’ at the Arab Open University. It investigates the application of modern interactive teaching/learning strategies, specifying some hindering factors in the AOU-Jordan Branch context. The factors include four variables: tutors, students, course material and assessment. The paper is based on qualitative research in terms of a real teaching/leaning context, using both observation and conversation with learners, besides the use of some quantitative data retrieved from a questionnaire in which learners’ views are sought regarding a number of relevant matters. A number of suggested solutions related to each of the hindering factors are presented, which if applied, may secure shifting the balance of the teaching/learning process to a more interactive technology-based tutoring level, which in turn will enhance learners’ opportunities for the attainment of better academic standards, and secure a higher degree of achievement of the shared educational goals of learners and the educational institution they study in.
Directory of Open Access Journals (Sweden)
Hayk Ghazaryan
2010-06-01
Full Text Available In this paper it is proved that all distributional solutions of the non-degenerate, almost hypoelliptic (hypoelliptic by the one of variables equation $P(Du = P(D_{1},D_{2}u = 0$ are infinitely differentiable in the certain strip in $E^{2}$ under a priori assumption that they and its certain derivatives are square integrable with a certain exponential weight.
Hedayati, R; Sadighi, M; Mohammadi-Aghdam, M; Zadpoor, A A
2016-03-01
Additive manufacturing (AM) has enabled fabrication of open-cell porous biomaterials based on repeating unit cells. The micro-architecture of the porous biomaterials and, thus, their physical properties could then be precisely controlled. Due to their many favorable properties, porous biomaterials manufactured using AM are considered as promising candidates for bone substitution as well as for several other applications in orthopedic surgery. The mechanical properties of such porous structures including static and fatigue properties are shown to be strongly dependent on the type of the repeating unit cell based on which the porous biomaterial is built. In this paper, we study the mechanical properties of porous biomaterials made from a relatively new unit cell, namely truncated cube. We present analytical solutions that relate the dimensions of the repeating unit cell to the elastic modulus, Poisson's ratio, yield stress, and buckling load of those porous structures. We also performed finite element modeling to predict the mechanical properties of the porous structures. The analytical solution and computational results were found to be in agreement with each other. The mechanical properties estimated using both the analytical and computational techniques were somewhat higher than the experimental data reported in one of our recent studies on selective laser melted Ti-6Al-4V porous biomaterials. In addition to porosity, the elastic modulus and Poisson's ratio of the porous structures were found to be strongly dependent on the ratio of the length of the inclined struts to that of the uninclined (i.e. vertical or horizontal) struts, α, in the truncated cube unit cell. The geometry of the truncated cube unit cell approaches the octahedral and cube unit cells when α respectively approaches zero and infinity. Consistent with those geometrical observations, the analytical solutions presented in this study approached those of the octahedral and cube unit cells when
The Interaction of Sorbitol with Caffeine in Aqueous Solution.
Tavagnacco, Letizia; Brady, John W; Cesàro, Attilio
2013-09-01
Molecular dynamics simulations were carried out on a system of caffeine interacting with the sugar alcohol sorbitol. The system examined had a caffeine concentration 0.083 m and a sugar concentration 1.08 m. The trajectories of all molecules in the system were collected over a period of 80 ns and analyzed to determine whether there is any tendency for sorbitol to bind to caffeine, and if so, by what mechanism. The results show that the sorbitol molecules have an affinity for the caffeine molecules and that the binding occurred by the interaction of the aliphatic hydrophobic protons of the sugar with the caffeine face. This intermolecular association via face-to-face stacking, as suggested by simulation studies, is similar to that found for sucrose and for D-glucose, which overwhelmingly exists in the pyranose ring chair form in aqueous solution, as well as for caffeine-caffeine association. The sorbitol molecules, however, exist as relatively extended chains and are, therefore, topologically quite different from the sugars sucrose and glucose. The comparison of the average conformation of sorbitol molecules bound to caffeine with that of molecules in the free state shows a substantial similarity.
Solonenko, A. P.
2018-01-01
Research aimed at developing new bioactive materials for the repair of defects in bone tissues, do not lose relevance due to the strengthening of the regenerative approach in medicine. From this point of view, materials based on calcium phosphates, including silicate ions, consider as one of the most promising group of substances. Methods of synthesis and properties of hydroxyapatite doped with various amounts of SiO4 4- ions are described in literature. In the present work synthesis of a solid phase in the systems Ca(NO3)2 - (NH4)2HPO4 - Na2SiO3 - NH4OH - H2O (Cca/CP = 1.70) performed with a wide range of sodium silicate additive concentration (y = CSi/CP = 0 ÷ 5). It is established that under the studied conditions at y ≥ 0.3 highly dispersed poorly crystallized apatite containing isomorphic impurities of CO3 2- and SiO4 4- precipitates in a mixture with calcium hydrosilicate and SiO2. It is shown that the resulting composites can gradually dissolve in physiological solution and initiate passive formation of the mineral component of hard tissues.
International Nuclear Information System (INIS)
Lusanna, Luca
2004-01-01
The four (electro-magnetic, weak, strong and gravitational) interactions are described by singular Lagrangians and by Dirac-Bergmann theory of Hamiltonian constraints. As a consequence a subset of the original configuration variables are gauge variables, not determined by the equations of motion. Only at the Hamiltonian level it is possible to separate the gauge variables from the deterministic physical degrees of freedom, the Dirac observables, and to formulate a well posed Cauchy problem for them both in special and general relativity. Then the requirement of causality dictates the choice of retarded solutions at the classical level. However both the problems of the classical theory of the electron, leading to the choice of (1/2) (retarded + advanced) solutions, and the regularization of quantum field theory, leading to the Feynman propagator, introduce anticipatory aspects. The determination of the relativistic Darwin potential as a semi-classical approximation to the Lienard-Wiechert solution for particles with Grassmann-valued electric charges, regularizing the Coulomb self-energies, shows that these anticipatory effects live beyond the semi-classical approximation (tree level) under the form of radiative corrections, at least for the electro-magnetic interaction.Talk and 'best contribution' at The Sixth International Conference on Computing Anticipatory Systems CASYS'03, Liege August 11-16, 2003
Filatovas, Ernestas; Podkopaev, Dmitry; Kurasova, Olga
2015-01-01
Interactive methods of multiobjective optimization repetitively derive Pareto optimal solutions based on decision maker’s preference information and present the obtained solutions for his/her consideration. Some interactive methods save the obtained solutions into a solution pool and, at each iteration, allow the decision maker considering any of solutions obtained earlier. This feature contributes to the flexibility of exploring the Pareto optimal set and learning about the op...
Energy Technology Data Exchange (ETDEWEB)
Leclerc, E.
1996-11-15
In this study are described the conformations which are taken by multi-sequences copolymers in various situations. The phase diagram of copolymers near an interface defined by two non-miscible liquids has been given, respectively for a strongly adsorbing interface and for a weakly adsorbing interface. The passage between these two extreme conditions has revealed the existence of a lot of intermediate conditions. Copolymers have also been studied with several solvents of different quality. The formation of folded structures described by micellar structures have been studied according to the size of the respective sequences in a ``good`` solvent and in a ``bad`` solvent. The obtention of ``flower`` micelles is due to very strict conditions on the solvent quality and on the sequences size. The phase diagram of the different micellar structures has then been established. Jointly to this theoretical study, an experimental work has been developed on a model protein: the {beta} casein. The main characteristic parameters of the aggregates formed by the protein have been established by experiments of small angle neutrons scattering. The interactions which are present between macromolecules are strongly attractive at low concentration (formation of micelles) and repulsive when the concentration increases. Some resemblances exist between the micelles formed by the copolymers and the aggregates formed by the {beta} casein. (O.M.) 141 refs.
Calorimetric study of interaction of barium hydroxide with diluted solutions of hydrofluoric acid
International Nuclear Information System (INIS)
Kurbanov, A.R.; Sharipov, D.Sh.
1993-01-01
Present article is devoted to calorimetric study of interaction of barium hydroxide with diluted solutions of hydrofluoric acid. The calorimetric study of interaction of barium hydroxide with diluted solutions of hydrofluoric acid was carried out in order to determine the thermal effects of reactions. The results of interaction of Ba(OH) 4 ·8H 2 O with 5, 10, and 20% solution of hydrofluoric acid were considered.
DEFF Research Database (Denmark)
Hansen, Lars Kai; Rasmussen, Carl Edward; Svarer, C.
1994-01-01
Regularization, e.g., in the form of weight decay, is important for training and optimization of neural network architectures. In this work the authors provide a tool based on asymptotic sampling theory, for iterative estimation of weight decay parameters. The basic idea is to do a gradient desce...
Selection of regularization parameter for l1-regularized damage detection
Hou, Rongrong; Xia, Yong; Bao, Yuequan; Zhou, Xiaoqing
2018-06-01
The l1 regularization technique has been developed for structural health monitoring and damage detection through employing the sparsity condition of structural damage. The regularization parameter, which controls the trade-off between data fidelity and solution size of the regularization problem, exerts a crucial effect on the solution. However, the l1 regularization problem has no closed-form solution, and the regularization parameter is usually selected by experience. This study proposes two strategies of selecting the regularization parameter for the l1-regularized damage detection problem. The first method utilizes the residual and solution norms of the optimization problem and ensures that they are both small. The other method is based on the discrepancy principle, which requires that the variance of the discrepancy between the calculated and measured responses is close to the variance of the measurement noise. The two methods are applied to a cantilever beam and a three-story frame. A range of the regularization parameter, rather than one single value, can be determined. When the regularization parameter in this range is selected, the damage can be accurately identified even for multiple damage scenarios. This range also indicates the sensitivity degree of the damage identification problem to the regularization parameter.
Electrochemical sensing of concanavalin A and ovalbumin interaction in solution
Czech Academy of Sciences Publication Activity Database
Vargová, Veronika; Helma, Robert; Paleček, Emil; Ostatná, Veronika
2016-01-01
Roč. 935, SEP2016 (2016), s. 97-103 ISSN 0003-2670 R&D Projects: GA ČR(CZ) GA13-00956S Institutional support: RVO:68081707 Keywords : Protein-protein interactions * Lectin-glycoprotein interactions * Ovalbumin Subject RIV: BO - Biophysics Impact factor: 4.950, year: 2016
Caffeine-water-polypeptide interaction in aqueous solution
Ghabi, Habib; Dhahbi, Mahmoud
1999-04-01
The interaction of caffeine monomer with the synthetic polypeptides polyasparagine (pAg) and polyaspartic acid (pAsp) was studied by UV spectrophotometry. The results show that different types of interactions are possible depending on the nature of polypeptide. The form of the complex was discussed.
Interactions of flavanoids with bradykinin in aqueous solution
B. Berke; F.L. Tobiason; T. Hatano; C Cheze; J. Vercauteren; Richard W. Hemingway
1999-01-01
Complexation with proteins is central to much of the biological and industrial significance of plant polyphenols. Definition of the interaction of these two classes of biopolymers has, therefore, been studied for decades. The most important mechanism seems to involve hydrophobic interactions and also hydrogen bonding, but to a smaller extent. Study of specific...
International Nuclear Information System (INIS)
Terekhova, Irina V.; Kulikov, Oleg V.; Titova, Elena S.
2004-01-01
The enthalpies of solution of mono- and disaccharides were measured in water and aqueous ascorbic acid solutions at 298.15 K using a calorimeter of solution. Enthalpies of transfer of saccharides from water to aqueous ascorbic acid solutions were derived, and enthalpic coefficients of pair interaction h xy were calculated according to MacMillan-Mayer theory. Interactions of ascorbic acid with D-fructose and sucrose are energetically favorable and characterized by negative h xy coefficients while h xy for the interactions occurring between ascorbic acid and α-D glucose, D-galactose and maltose are positive. The obtained results are interpreted in terms of the influence of structure and solvation of solutes on the thermodynamic parameters of their interaction in solutions
Solute-solvent interactions and dynamics probed by THz light
Schwaab, Gerhard; Böhm, Fabian; Ma, Chun-Yu; Havenith, Martina
The THz range (1-12 THz, 30-400 cm-1) is especially suited to probe changes in the solvent dynamics induced by solutes of different character (hydrophobic, hydrophilic, charged, neutral). In recent years we have investigated a large variety of such solutes and found characteristic spectral fingerprints for ions, but also for uncharged solutes, such as alcohols. We will present a status report on our current understanding of the observed spectral changes and how they relate to physico-chemical parameters like hydration shell size or the lifetime of an excited intermolecular oscillation. In addition, we will show, that in some cases the spectral changes are closely related to the partition function yielding access to a microscopic understanding of macroscopic thermodynamic functions. The authors gratefully acknowledge financial support from the Cluster of Excellence RESOLV (Ruhr-Universität, EXC1069) funded by the Deutsche Forschungsgemeinschaft.
Solutions to the Problem of Diminished Social Interaction
Peter K. Jonason; Gregory D. Webster; A. Elizabeth Lindsey
2008-01-01
Social animals, like humans, need to interact with others, but this is not always possible. When genuine social interaction is lacking, individuals may seek out or use sources of interaction that co-opt agency detection mechanisms vis-à-vis the human voice and images of people, called social snacking. Study 1 (N = 240) found that ratings of how alone participants felt were correlated with frequency of talking to themselves and using the TV for company. Study 2 (N = 66) was a daily diary study...
Aggregation in charged nanoparticles solutions induced by different interactions
Energy Technology Data Exchange (ETDEWEB)
Abbas, S.; Kumar, Sugam; Aswal, V. K., E-mail: vkaswal@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kohlbrecher, J. [Laboratory for Neutron Scattering, Paul Scherrer Institut, CH-5232 PSI Villigen (Switzerland)
2016-05-23
Small-angle neutron scattering (SANS) has been used to study the aggregation of anionic silica nanoparticles as induced through different interactions. The nanoparticle aggregation is induced by addition of salt (NaCl), cationic protein (lysozyme) and non-ionic surfactant (C12E10) employing different kind of interactions. The results show that the interaction in presence of salt can be explained using DLVO theory whereas non-DLVO forces play important role for interaction of nanoparticles with protein and surfactant. The presence of salt screens the repulsion between charged nanoparticles giving rise to a net attraction in the DLVO potential. On the other hand, strong electrostatic attraction between nanoparticle and oppositely charged protein leads to protein-mediated nanoparticle aggregation. In case of non-ionic surfactant, the relatively long-range attractive depletion interaction is found to be responsible for the particle aggregation. Interestingly, the completely different interactions lead to similar kind of aggregate morphology. The nanoparticle aggregates formed are found to have mass fractal nature having a fractal dimension (~2.5) consistent with diffusion limited type of fractal morphology in all three cases.
Stabilizing the border steady-state solution of two interacting ...
African Journals Online (AJOL)
In this paper, we have successfully developed a feedback control which has been used to stabilize an unstable steady-state solution (0, 3.3534). This convergence has occurred when the values of the final time are 190, 200, 210 and 220 which corresponds to the scenario when the value of the step length of our simulation ...
Analytical solutions of hypersonic type IV shock - shock interactions
Frame, Michael John
An analytical model has been developed to predict the effects of a type IV shock interaction at high Mach numbers. This interaction occurs when an impinging oblique shock wave intersects the most normal portion of a detached bow shock. The flowfield which develops is complicated and contains an embedded jet of supersonic flow, which may be unsteady. The jet impinges on the blunt body surface causing very high pressure and heating loads. Understanding this type of interaction is vital to the designers of cowl lips and leading edges on air- breathing hypersonic vehicles. This analytical model represents the first known attempt at predicting the geometry of the interaction explicitly, without knowing beforehand the jet dimensions, including the length of the transmitted shock where the jet originates. The model uses a hyperbolic equation for the bow shock and by matching mass continuity, flow directions and pressure throughout the flowfield, a prediction of the interaction geometry can be derived. The model has been shown to agree well with the flowfield patterns and properties of experiments and CFD, but the prediction for where the peak pressure is located, and its value, can be significantly in error due to a lack of sophistication in the model of the jet fluid stagnation region. Therefore it is recommended that this region of the flowfield be modeled in more detail and more accurate experimental and CFD measurements be used for validation. However, the analytical model has been shown to be a fast and economic prediction tool, suitable for preliminary design, or for understanding the interactions effects, including the basic physics of the interaction, such as the jet unsteadiness. The model has been used to examine a wide parametric space of possible interactions, including different Mach number, impinging shock strength and location, and cylinder radius. It has also been used to examine the interaction on power-law shaped blunt bodies, a possible candidate for
Dependence of Interaction Free Energy between Solutes on an External Electrostatic Field
Directory of Open Access Journals (Sweden)
Pei-Kun Yang
2013-07-01
Full Text Available To explore the athermal effect of an external electrostatic field on the stabilities of protein conformations and the binding affinities of protein-protein/ligand interactions, the dependences of the polar and hydrophobic interactions on the external electrostatic field, −Eext, were studied using molecular dynamics (MD simulations. By decomposing Eext into, along, and perpendicular to the direction formed by the two solutes, the effect of Eext on the interactions between these two solutes can be estimated based on the effects from these two components. Eext was applied along the direction of the electric dipole formed by two solutes with opposite charges. The attractive interaction free energy between these two solutes decreased for solutes treated as point charges. In contrast, the attractive interaction free energy between these two solutes increased, as observed by MD simulations, for Eext = 40 or 60 MV/cm. Eext was applied perpendicular to the direction of the electric dipole formed by these two solutes. The attractive interaction free energy was increased for Eext = 100 MV/cm as a result of dielectric saturation. The force on the solutes along the direction of Eext computed from MD simulations was greater than that estimated from a continuum solvent in which the solutes were treated as point charges. To explore the hydrophobic interactions, Eext was applied to a water cluster containing two neutral solutes. The repulsive force between these solutes was decreased/increased for Eext along/perpendicular to the direction of the electric dipole formed by these two solutes.
Lump solutions with interaction phenomena in the (2+1)-dimensional Ito equation
Zou, Li; Yu, Zong-Bing; Tian, Shou-Fu; Feng, Lian-Li; Li, Jin
2018-03-01
In this paper, we consider the (2+1)-dimensional Ito equation, which was introduced by Ito. By considering the Hirota’s bilinear method, and using the positive quadratic function, we obtain some lump solutions of the Ito equation. In order to ensure rational localization and analyticity of these lump solutions, some sufficient and necessary conditions are provided on the parameters that appeared in the solutions. Furthermore, the interaction solutions between lump solutions and the stripe solitons are discussed by combining positive quadratic function with exponential function. Finally, the dynamic properties of these solutions are shown via the way of graphical analysis by selecting appropriate values of the parameters.
Controlling coverage of solution cast materials with unfavourable surface interactions
Burlakov, V. M.; Eperon, G. E.; Snaith, H. J.; Chapman, S. J.; Goriely, A.
2014-01-01
Creating uniform coatings of a solution-cast material is of central importance to a broad range of applications. Here, a robust and generic theoretical framework for calculating surface coverage by a solid film of material de-wetting a substrate is presented. Using experimental data from semiconductor thin films as an example, we calculate surface coverage for a wide range of annealing temperatures and film thicknesses. The model generally predicts that for each value of the annealing temperature there is a range of film thicknesses leading to poor surface coverage. The model accurately reproduces solution-cast thin film coverage for organometal halide perovskites, key modern photovoltaic materials, and identifies processing windows for both high and low levels of surface coverage. © 2014 AIP Publishing LLC.
Controlling coverage of solution cast materials with unfavourable surface interactions
Burlakov, V. M.
2014-03-03
Creating uniform coatings of a solution-cast material is of central importance to a broad range of applications. Here, a robust and generic theoretical framework for calculating surface coverage by a solid film of material de-wetting a substrate is presented. Using experimental data from semiconductor thin films as an example, we calculate surface coverage for a wide range of annealing temperatures and film thicknesses. The model generally predicts that for each value of the annealing temperature there is a range of film thicknesses leading to poor surface coverage. The model accurately reproduces solution-cast thin film coverage for organometal halide perovskites, key modern photovoltaic materials, and identifies processing windows for both high and low levels of surface coverage. © 2014 AIP Publishing LLC.
International Nuclear Information System (INIS)
Tomashik, V.N.; Sava, A.A.; Tomashik, Z.F.
1994-01-01
As a result of experimental investigations and physical-chemical simulation are established regularities of solution of semiconducting tellurium-containing compounds in HI-HNO 3 -H 2 O systems. In HNO 3 -HI system solutions enriched by HNO 3 are not used for CdTe treatment but HI enriched solution are similar in composition with I 2 -HI solutions. Solution of the given tellurium-containing materials proceeds by a chemical mechanism and is determined by tellurium oxidation with iodine
Kawai, Kouya; Kohri, Youhei; Takarada, Wataru; Takebe, Tomoaki; Kanai, Toshitaka; Kikutani, Takeshi
2016-03-01
Crystallization and melting behaviors of blend fibers of two types of polypropylene (PP), i.e. high stereo-regularity/high molecular weight PP (HPP) and low stereo-regularity/low molecular weight PP (LPP), was investigated. Blend fibers consisting of various HPP/LPP compositions were prepared through the melt spinning process. Differential scanning calorimetry (DSC), temperature modulated DSC (TMDSC) and wide-angle X-ray diffraction (WAXD) analysis were applied for clarifying the crystallization and melting behaviors of individual components. In the DSC measurement of blend fibers with high LPP composition, continuous endothermic heat was detected between the melting peaks of LPP at around 40 °C and that of HPP at around 160 °C. Such endothermic heat was more distinct for the blend fibers with higher LPP composition indicating that the melting of LPP in the heating process was hindered because of the presence of HPP crystals. On the other hand, heat of crystallization was detected at around 90 °C in the case of blend fibers with LPP content of 30 to 70 wt%, indicating that the crystallization of HPP component was taking place during the heating of as-spun blend fibers in the DSC measurement. Through the TMDSC analysis, re-organization of the crystalline structure through the simultaneous melting and re-crystallization was detected in the cases of HPP and blend fibers, whereas re-crystallization was not detected during the melting of LPP fibers. In the WAXD analysis during the heating of fibers, amount of a-form crystal was almost constant up to the melting in the case of single component HPP fibers, whereas there was a distinct increase of the intensity of crystalline reflections from around 100 °C, right after the melting of LPP in the case of blend fibers. These results suggested that the crystallization of HPP in the spinning process as well as during the conditioning process after spinning was hindered by the presence of LPP.
International Nuclear Information System (INIS)
Kawai, Kouya; Takarada, Wataru; Kikutani, Takeshi; Kohri, Youhei; Takebe, Tomoaki; Kanai, Toshitaka
2016-01-01
Crystallization and melting behaviors of blend fibers of two types of polypropylene (PP), i.e. high stereo-regularity/high molecular weight PP (HPP) and low stereo-regularity/low molecular weight PP (LPP), was investigated. Blend fibers consisting of various HPP/LPP compositions were prepared through the melt spinning process. Differential scanning calorimetry (DSC), temperature modulated DSC (TMDSC) and wide-angle X-ray diffraction (WAXD) analysis were applied for clarifying the crystallization and melting behaviors of individual components. In the DSC measurement of blend fibers with high LPP composition, continuous endothermic heat was detected between the melting peaks of LPP at around 40 °C and that of HPP at around 160 °C. Such endothermic heat was more distinct for the blend fibers with higher LPP composition indicating that the melting of LPP in the heating process was hindered because of the presence of HPP crystals. On the other hand, heat of crystallization was detected at around 90 °C in the case of blend fibers with LPP content of 30 to 70 wt%, indicating that the crystallization of HPP component was taking place during the heating of as-spun blend fibers in the DSC measurement. Through the TMDSC analysis, re-organization of the crystalline structure through the simultaneous melting and re-crystallization was detected in the cases of HPP and blend fibers, whereas re-crystallization was not detected during the melting of LPP fibers. In the WAXD analysis during the heating of fibers, amount of a-form crystal was almost constant up to the melting in the case of single component HPP fibers, whereas there was a distinct increase of the intensity of crystalline reflections from around 100 °C, right after the melting of LPP in the case of blend fibers. These results suggested that the crystallization of HPP in the spinning process as well as during the conditioning process after spinning was hindered by the presence of LPP.
Energy Technology Data Exchange (ETDEWEB)
Kawai, Kouya; Takarada, Wataru; Kikutani, Takeshi, E-mail: kikutani.t.aa@m.titech.ac.jp [Department of Organic and Polymeric Materials, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1, O-okayama, Meguro-ku, Tokyo 152-8552 (Japan); Kohri, Youhei; Takebe, Tomoaki [Performance Materials Laboratories, Idemitsu Kosan Co.,Ltd. (Japan); Kanai, Toshitaka [KT Polymer (Japan)
2016-03-09
Crystallization and melting behaviors of blend fibers of two types of polypropylene (PP), i.e. high stereo-regularity/high molecular weight PP (HPP) and low stereo-regularity/low molecular weight PP (LPP), was investigated. Blend fibers consisting of various HPP/LPP compositions were prepared through the melt spinning process. Differential scanning calorimetry (DSC), temperature modulated DSC (TMDSC) and wide-angle X-ray diffraction (WAXD) analysis were applied for clarifying the crystallization and melting behaviors of individual components. In the DSC measurement of blend fibers with high LPP composition, continuous endothermic heat was detected between the melting peaks of LPP at around 40 °C and that of HPP at around 160 °C. Such endothermic heat was more distinct for the blend fibers with higher LPP composition indicating that the melting of LPP in the heating process was hindered because of the presence of HPP crystals. On the other hand, heat of crystallization was detected at around 90 °C in the case of blend fibers with LPP content of 30 to 70 wt%, indicating that the crystallization of HPP component was taking place during the heating of as-spun blend fibers in the DSC measurement. Through the TMDSC analysis, re-organization of the crystalline structure through the simultaneous melting and re-crystallization was detected in the cases of HPP and blend fibers, whereas re-crystallization was not detected during the melting of LPP fibers. In the WAXD analysis during the heating of fibers, amount of a-form crystal was almost constant up to the melting in the case of single component HPP fibers, whereas there was a distinct increase of the intensity of crystalline reflections from around 100 °C, right after the melting of LPP in the case of blend fibers. These results suggested that the crystallization of HPP in the spinning process as well as during the conditioning process after spinning was hindered by the presence of LPP.
Yu, Fajun
2015-03-01
We present the nonautonomous discrete bright soliton solutions and their interactions in the discrete Ablowitz-Ladik (DAL) equation with variable coefficients, which possesses complicated wave propagation in time and differs from the usual bright soliton waves. The differential-difference similarity transformation allows us to relate the discrete bright soliton solutions of the inhomogeneous DAL equation to the solutions of the homogeneous DAL equation. Propagation and interaction behaviors of the nonautonomous discrete solitons are analyzed through the one- and two-soliton solutions. We study the discrete snaking behaviors, parabolic behaviors, and interaction behaviors of the discrete solitons. In addition, the interaction management with free functions and dynamic behaviors of these solutions is investigated analytically, which have certain applications in electrical and optical systems.
Bringing Interactivity to the Web: The JAVA Solution.
Knee, Richard H.; Cafolla, Ralph
Java is an object-oriented programming language of the Internet. It's popularity lies in its ability to create interactive Web sites across platforms. The most common Java programs are applications and applets, which adhere to a set of conventions that lets them run within a Java-compatible browser. Java is becoming an essential subject matter and…
Vibrational spectroscopy on intermolecular interactions in solutions and at interfaces
Nissink, Johannes Wilhelmus Maria
1999-01-01
In recent years, considerable progress has been made in the areas of molecular recognition and surface analysis. These fields meet in the field of sensor development, where the interaction between molecules and a suitably modified surface is of utmost importance. Vibrational spectroscopy is quite
Coulomb plus strong interaction bound states - momentum space numerical solutions
International Nuclear Information System (INIS)
Heddle, D.P.; Tabakin, F.
1985-01-01
The levels and widths of hadronic atoms are calculated in momentum space using an inverse algorithm for the eigenvalue problem. The Coulomb singularity is handled by the Lande substraction method. Relativistic, nonlocal, complex hadron-nucleus interactions are incorporated as well as vacuum polarization and finite size effects. Coordinate space wavefunctions are obtained by employing a Fourier Bessel transformation. (orig.)
Elastic interaction of partially debonded circular inclusions. I. Theoretical solution
DEFF Research Database (Denmark)
Kushch, V.I.; Shmegera, S.V.; Mishnaevsky, Leon
2010-01-01
and provides a simple and rapidly convergent iterative algorithm. The presented numerical data show an accuracy and numerical efficiency of the proposed method and discover the way and extent to which the elastic interaction between the partially debonded inclusions affects the local fields, stress intensity...... factors and the energy release rate at the interface crack tips....
PAAR, [No Value; VORKAPIC, D; DIERPERINK, AEL
1992-01-01
We study the fluctuation properties of 0+ levels in rotational nuclei using the framework of SU(3) dynamical symmetry of the interacting boson model. Computations of Poincare sections for SU(3) dynamical symmetry and its breaking confirm the expected relation between dynamical symmetry and classical
Visualization of protein interaction networks: problems and solutions
Directory of Open Access Journals (Sweden)
Agapito Giuseppe
2013-01-01
Full Text Available Abstract Background Visualization concerns the representation of data visually and is an important task in scientific research. Protein-protein interactions (PPI are discovered using either wet lab techniques, such mass spectrometry, or in silico predictions tools, resulting in large collections of interactions stored in specialized databases. The set of all interactions of an organism forms a protein-protein interaction network (PIN and is an important tool for studying the behaviour of the cell machinery. Since graphic representation of PINs may highlight important substructures, e.g. protein complexes, visualization is more and more used to study the underlying graph structure of PINs. Although graphs are well known data structures, there are different open problems regarding PINs visualization: the high number of nodes and connections, the heterogeneity of nodes (proteins and edges (interactions, the possibility to annotate proteins and interactions with biological information extracted by ontologies (e.g. Gene Ontology that enriches the PINs with semantic information, but complicates their visualization. Methods In these last years many software tools for the visualization of PINs have been developed. Initially thought for visualization only, some of them have been successively enriched with new functions for PPI data management and PIN analysis. The paper analyzes the main software tools for PINs visualization considering four main criteria: (i technology, i.e. availability/license of the software and supported OS (Operating System platforms; (ii interoperability, i.e. ability to import/export networks in various formats, ability to export data in a graphic format, extensibility of the system, e.g. through plug-ins; (iii visualization, i.e. supported layout and rendering algorithms and availability of parallel implementation; (iv analysis, i.e. availability of network analysis functions, such as clustering or mining of the graph, and the
Soil solution interactions may limit Pb remediation using P ...
Lead (Pb) contaminated soils are a potential exposure hazard to the public. Amending soils with phosphorus (P) may reduce Pb soil hazards. Soil from Cleveland, OH containing 726 ± 14 mg Pb kg-1 was amended in a laboratory study with bone meal and triple super phosphate (TSP) at 5:1 P:Pb molar ratios. Soil was acidified, neturalized and re-acidified to encourage Pb phosphate formation. PRSTM-probes were used to evaluate changes in soil solution chemistry. Soil acidification did not decrease in vitro bioaccessible (IVBA) Pb using either a pH 1.5, 0.4 M glycine solution or a pH 2.5 solution with organic acids. PRSTM-probe data found soluble Pb increased 10-fold in acidic conditions compared to circumnetural pH conditions. In acidic conditions (p = 3-4), TSP treated soils increased detected P 10-fold over untreated soils. Bone meal application did not increase PRSTM-probe detected P, indicating there may have been insufficient P to react with Pb. X-ray absorption spectroscopy suggested a 10% increase in pyromorphite formation for the TSP treated soil only. Treatments increased soil electrical conductivity above 16 mS cm-1, potentially causing a new salinity hazard. This study used a novel approach by combining the human ingestion endpoint, PRSTM-probes, and X-ray absorption spectroscopy to evaluate treatment efficacy. PRSTM-probe data indicated potentially excess Ca relative to P across incubation steps that could have competed with Pb for soluble P. Mor
Dynamical interactions between solute and solvent studied by nonlinear infrared spectroscopy
International Nuclear Information System (INIS)
Ohta, K.; Tominaga, K.
2006-01-01
Interactions between solute and solvent play an important role in chemical reaction dynamics and in many relaxation processes in condensed phases. Recently third-order nonlinear infrared (IR) spectroscopy has shown to be useful to investigate solute-solvent interaction and dynamics of the vibrational transition. These studies provide detailed information on the energy relaxation of the vibrationally excited state, and the time scale and the magnitude of the time correlation functions of the vibrational frequency fluctuations. In this work we have studied vibrational energy relaxation (VER) of solutions and molecular complexes by nonlinear IR spectroscopy, especially IR pump-probe method, to understand the microscopic interactions in liquids. (authors)
Android design patterns interaction design solutions for developers
Nudelman, Greg
2013-01-01
Master the challenges of Android user interface development with these sample patterns With Android 4, Google brings the full power of its Android OS to both smartphone and tablet computing. Designing effective user interfaces that work on multiple Android devices is extremely challenging. This book provides more than 75 patterns that you can use to create versatile user interfaces for both smartphones and tablets, saving countless hours of development time. Patterns cover the most common and yet difficult types of user interactions, and each is supported with richly illustrate
The Interaction of Sorbitol with Caffeine in Aqueous Solution
Tavagnacco, Letizia; Brady, John W.; Cesàro, Attilio
2013-01-01
Molecular dynamics simulations were carried out on a system of caffeine interacting with the sugar alcohol sorbitol. The system examined had a caffeine concentration 0.083 m and a sugar concentration 1.08 m. The trajectories of all molecules in the system were collected over a period of 80 ns and analyzed to determine whether there is any tendency for sorbitol to bind to caffeine, and if so, by what mechanism. The results show that the sorbitol molecules have an affinity for the caffeine mole...
Drug–drug interaction of microdose and regular-dose omeprazole with a CYP2C19 inhibitor and inducer
Park G; Bae SH; Park W; Han S; Park M; Shin S; Shin YG; Yim DS
2017-01-01
Gab-jin Park,1 Soo Hyeon Bae,1 Wan-Su Park,1 Seunghoon Han,1 Min-Ho Park,2 Seok-Ho Shin,2 Young G Shin,2 Dong-Seok Yim1,2 1Department of Clinical Pharmacology and Therapeutics, Seoul St Mary’s Hospital, PIPET (Pharmacometrics Institute for Practical Education and Training), College of Medicine, Catholic University of Korea, Seoul, South Korea; 2College of Pharmacy, Chungnam National University, Daejeon, South Korea Purpose: A microdose drug–drug interaction (DDI) study may be a ...
2012-01-01
Background In the frame of an eradication program for bovine viral diarrhea (BVD) in Swiss livestock, the question was raised whether free-ranging wildlife could threaten the success of this sanitary measure. Therefore, we conducted serological and virological investigations on BVD virus (BVDV) infections in the four indigenous wild ruminant species (roe deer, red deer, Alpine chamois and Alpine ibex) from 2009 to 2011, and gathered information on interactions between wild and domestic ruminants in an alpine environment by questionnaire survey. Results Thirty-two sera out of 1’877 (1.7%, 95% confidence interval [CI] 1.2-2.4) were seropositive for BVDV, and a BVDV1 sub genotype h virus was found in a seropositive chamois (0.05%, 95% CI 0.001-0.3). The seropositive animals originated from sub-alpine or alpine regions and significantly more seropositive red deer, chamois and ibex than roe deer were found. There were no statistically significant differences between sampling units, age classes, genders, and sampling years. The obtained prevalences were significantly lower than those documented in livestock, and most positive wild ruminants were found in proximity of domestic outbreaks. Additionally, BVDV seroprevalence in ibex was significantly lower than previously reported from Switzerland. The survey on interspecific interactions revealed that interactions expected to allow BVDV transmission, from physical contacts to non-simultaneous use of the same areas, regularly occur on pastures among all investigated ruminant species. Interactions involving cervids were more often observed with cattle than with small ruminants, chamois were observed with all three domestic species, and ibex interacted mostly with small ruminants. Interactions related to the use of anthropogenic food sources were frequently observed, especially between red deer and cattle in wintertime. Conclusions To our knowledge, this is the first report of BVDV RNA isolated from an Alpine chamois
A Quantum Dot with Spin-Orbit Interaction--Analytical Solution
Basu, B.; Roy, B.
2009-01-01
The practical applicability of a semiconductor quantum dot with spin-orbit interaction gives an impetus to study analytical solutions to one- and two-electron quantum dots with or without a magnetic field.
International Nuclear Information System (INIS)
Golubeva, N.G.
1989-01-01
The results of measurement of fluorescence and absorption spectra of sodium fluoresceinate (FLNa) in different solutions and blood plasma are presented. The influence of solvent nature, its polarity, medium concentration and acidity on frequency, intensity and shape of fluorescence and absorption lines was analyzed. A general medium effect on fluorescence line spectral absorption was calculated from Lippert's equation. The influence of specific interactions has been analyzed on the example of acid-base interactions and hydrogen bonds in two- and multicomponent solutions. Computer processing of the spectra obtained allows to separate some forms of existing fluorophor molecules and to get data on the dynamics of their changes in different solutions. A special attention was given to the analysis of absorption and fluorescence bands of FLNa at its interaction with different proteins and lipids in solutions. From the analysis of data obtained a number of conclusions was drawn on the state of fluophor at its interactions with biological media. (author)
Language, interactivity and solution probing: repetition without repetition
DEFF Research Database (Denmark)
Cowley, Stephen; Nash, Luarina
2013-01-01
Recognition of the importance of autopoiesis to biological systems was crucial in building an alternative to the classic view of cognitive science. However, concepts like structural coupling and autonomy are not strong enough to throw light on language and human problem solving. The argument...... is presented though a case study where a person solves a problem and, in so doing relies on non-local aspects of the ecology as well as his observer's mental domain. Like Anthony Chemero we make links with ecological psychology to emphasize how embodiment draws on cultural resources as people concert thinking......, action and perception. We trace this to human interactivity or sense-saturated coordination that renders possible language and human forms of cognition: it links human sense-making to historical experience. People play roles with natural and cultural artifacts as they act, animate groups and live through...
Ohshima, Hiroyuki
An approximate analytic expression is derived for the interaction energy between two parallel plates covered with a polyelectrolyte brush layer in an electrolyte solution. The interaction energy has three components: electrostatic interaction energy between two brush layers before and after their contact, steric interaction energy between two brush layers after their contact, and the van der Waals interaction energy between the cores of the plates. It is shown that these three components are of the same order of magnitude and contribute equally to the total interaction energy between two polyelectrolyte-coated plates in an electrolyte solution. On the basis of Derjaguin's approximation, an approximate expression for the interaction energy between two spherical particles covered with polyelectrolyte brush layers is also derived.
Pfaffian Solutions and Resonant Interaction Properties of a Coupled BKP Lattice
International Nuclear Information System (INIS)
Zhao Hai-Qiong; Yu Guo-Fu
2014-01-01
In this paper, we give a coupled lattice equation with the help of Hirota operators, which comes from a special BKP lattice. Two-soliton and three-soliton solutions to the coupled system are constructed. Furthermore, resonant interaction of the two-soliton solution is analyzed in detail. Under some special resonant condition, it is shown that low soliton can propagate faster than high one. Finally, the N-soliton solution is presented in the Pfaffian form. (general)
On geodesics in low regularity
Sämann, Clemens; Steinbauer, Roland
2018-02-01
We consider geodesics in both Riemannian and Lorentzian manifolds with metrics of low regularity. We discuss existence of extremal curves for continuous metrics and present several old and new examples that highlight their subtle interrelation with solutions of the geodesic equations. Then we turn to the initial value problem for geodesics for locally Lipschitz continuous metrics and generalize recent results on existence, regularity and uniqueness of solutions in the sense of Filippov.
Directory of Open Access Journals (Sweden)
Harsh Sheth
Full Text Available Regular aspirin use is associated with reduced risk of colorectal cancer (CRC. Variation in aspirin's chemoprevention efficacy has been attributed to the presence of single nucleotide polymorphisms (SNPs. We conducted a meta-analysis using two large population-based case-control datasets, the UK-Leeds Colorectal Cancer Study Group and the NIH-Colon Cancer Family Registry, having a combined total of 3325 cases and 2262 controls. The aim was to assess 42 candidate SNPs in 15 genes whose association with colorectal cancer risk was putatively modified by aspirin use, in the literature. Log odds ratios (ORs and standard errors were estimated for each dataset separately using logistic regression adjusting for age, sex and study site, and dataset-specific results were combined using random effects meta-analysis. Meta-analysis showed association between SNPs rs6983267, rs11694911 and rs2302615 with CRC risk reduction (All P<0.05. Association for SNP rs6983267 in the CCAT2 gene only was noteworthy after multiple test correction (P = 0.001. Site-specific analysis showed association between SNPs rs1799853 and rs2302615 with reduced colon cancer risk only (P = 0.01 and P = 0.004, respectively, however neither reached significance threshold following multiple test correction. Meta-analysis of SNPs rs2070959 and rs1105879 in UGT1A6 gene showed interaction between aspirin use and CRC risk (Pinteraction = 0.01 and 0.02, respectively; stratification by aspirin use showed an association for decreased CRC risk for aspirin users having a wild-type genotype (rs2070959 OR = 0.77, 95% CI = 0.68-0.86; rs1105879 OR = 0.77 95% CI = 0.69-0.86 compared to variant allele cariers. The direction of the interaction however is in contrast to that published in studies on colorectal adenomas. Both SNPs showed potential site-specific interaction with aspirin use and colon cancer risk only (Pinteraction = 0.006 and 0.008, respectively, with the direction of association similar to
Regularizing portfolio optimization
International Nuclear Information System (INIS)
Still, Susanne; Kondor, Imre
2010-01-01
The optimization of large portfolios displays an inherent instability due to estimation error. This poses a fundamental problem, because solutions that are not stable under sample fluctuations may look optimal for a given sample, but are, in effect, very far from optimal with respect to the average risk. In this paper, we approach the problem from the point of view of statistical learning theory. The occurrence of the instability is intimately related to over-fitting, which can be avoided using known regularization methods. We show how regularized portfolio optimization with the expected shortfall as a risk measure is related to support vector regression. The budget constraint dictates a modification. We present the resulting optimization problem and discuss the solution. The L2 norm of the weight vector is used as a regularizer, which corresponds to a diversification 'pressure'. This means that diversification, besides counteracting downward fluctuations in some assets by upward fluctuations in others, is also crucial because it improves the stability of the solution. The approach we provide here allows for the simultaneous treatment of optimization and diversification in one framework that enables the investor to trade off between the two, depending on the size of the available dataset.
Regularizing portfolio optimization
Still, Susanne; Kondor, Imre
2010-07-01
The optimization of large portfolios displays an inherent instability due to estimation error. This poses a fundamental problem, because solutions that are not stable under sample fluctuations may look optimal for a given sample, but are, in effect, very far from optimal with respect to the average risk. In this paper, we approach the problem from the point of view of statistical learning theory. The occurrence of the instability is intimately related to over-fitting, which can be avoided using known regularization methods. We show how regularized portfolio optimization with the expected shortfall as a risk measure is related to support vector regression. The budget constraint dictates a modification. We present the resulting optimization problem and discuss the solution. The L2 norm of the weight vector is used as a regularizer, which corresponds to a diversification 'pressure'. This means that diversification, besides counteracting downward fluctuations in some assets by upward fluctuations in others, is also crucial because it improves the stability of the solution. The approach we provide here allows for the simultaneous treatment of optimization and diversification in one framework that enables the investor to trade off between the two, depending on the size of the available dataset.
Interaction of derived polymers from pyrrole with biocompatible solutions
International Nuclear Information System (INIS)
Lopez G, O. G.
2010-01-01
This work presents a study about the synthesis by plasma, the electric properties and superficial interaction of polymers derived from pyrrole doped with Iodine with potential use as bio material. Poly-pyrrole is a semiconductor and biocompatible polymer with potential application in the development of artificial muscles and implants where the electric interaction between cells and material is an important variable. The syntheses were made at 13.5 MHz in a glass tubular reactor of 1500 cm 3 with electrodes of 6.5 cm diameter and stainless steel flanges. An electrode was connected to the RF terminal of the power supply that is combined with a matching coupling resistance. The monomer and dopant used in this work were pyrrole and Iodine respectively, in closed containers. They were vaporized and injected separately into the reactor at room temperature and 0.1 mbar. The vapors of the reagents mixed freely in the reactor. The synthesis time was 240 min at 40, 60, 80 and 100 W. The polymers were obtained as thin films adhered to the reactor walls. The films were washed and swollen with distilled water and removed from the reactor walls with a small spatula. The polymers were irradiated with gamma rays at 18 and 22 KGy. Due to the fact that the doses are cumulative, the final dose applied was 40 KGy. The polymers characterization was carried out by Fourier Transform Infrared Spectroscopy, thermogravimetric analysis (TGA), scanning electron microscopy, contact angle, electrical conductivity and X-ray diffraction. The analyses indicates that the polymers have very similar structure in almost the entire power range, showing C-O, C=C, C-H, O-H, N-H bonds with a predominantly amorphous structure. The TGA analyses showed that the material has 4 or 5 loses of material. The first one starts after that 115 C except for the material irradiated at 40 KGy, this one begins in 87 C, the second one is in the interval of 196 and 295 C, the third one between 311 and 500 C, and the last
Interaction between tetracycline and smectite in aqueous solution.
Li, Zhaohui; Chang, Po-Hsiang; Jean, Jiin-Shuh; Jiang, Wei-Teh; Wang, Chih-Jen
2010-01-15
The fate and transport of commonly used antibiotics in soil and groundwater have attracted renewed studies due to increased sensitivities of analytical instruments and thus frequent detections of these compounds even in treated wastewater. Smectite, an important soil component, has large surface area and high cation exchange capacity, while tetracycline (TC) can exist in different forms and charges under different pH conditions. Thus, the interaction between smectite and TC in aqueous systems is of great importance. This research focused on elucidating the mechanisms of TC uptake by smectite, in terms of TC adsorption, cation desorption, and pH changes associated with TC adsorption by smectite and intercalation in smectite. TC adsorption onto smectite was a relatively fast process even though most of the adsorption sites were in the interlayer position involved in intercalation as confirmed by the expansion of d(001) spacing. The TC adsorption capacity was equivalent to 0.74-1.11 times the cation exchange capacity for three of the four smectite minerals studied. Accompanying TC adsorption was simultaneous adsorption of H(+), resulting in protonation of TC on the dimethylamine group. At higher TC input concentrations further adsorption of H(+) resulted in the ratio of H(+) adsorbed to TC adsorbed greater than one, suggesting that additionally adsorbed H(+) could serve as counterions to partially offset the negative charges on the tricarbonyl or phenolic diketone functional groups. The positive correlations between cations desorbed and TC adsorbed, as well as TC adsorbed and H(+) adsorbed, provided a first time evidence to confirm cation exchange as the main mechanism of TC uptake, even under neutral pH conditions.
Energy Technology Data Exchange (ETDEWEB)
Zhao, Jianwei [Department of Physics, Shanghai University, Shanghai 200444 (China); Research Center of Quantum Macro-Phenomenon and Application, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210 (China); Lu, Jian, E-mail: luj@sari.ac.cn; Wang, Zhongyang, E-mail: wangzy@sari.ac.cn [Research Center of Quantum Macro-Phenomenon and Application, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210 (China); Wang, Liang [School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China); Institute of Nanochemistry and Nanobiology, Shanghai University, Shanghai 200444 (China); Tian, Linfan [Research Center of Quantum Macro-Phenomenon and Application, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210 (China); School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210 (China); Deng, Xingxia [Research Center of Quantum Macro-Phenomenon and Application, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210 (China); School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Tian, Lijun [Department of Physics, Shanghai University, Shanghai 200444 (China); Pan, Dengyu [School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China)
2016-07-11
We investigated the strong interaction between graphene quantum dots and silver nanoparticles in solution using time-resolved photoluminescence techniques. In solution, the silver nanoparticles are surrounded by graphene quantum dots and interacted with graphene quantum dots through exciton-plasmon coupling. An ultrafast spontaneous emission process (lifetime 27 ps) was observed in such a mixed solution. This ultrafast lifetime corresponds to the emission rate exceeding 35 GHz, with the purcell enhancement by a factor of ∼12. These experiment results pave the way for the realization of future high speed light sources applications.
Yaremko, Z. M.; Fedushinskaya, L. B.; Burka, O. A.; Soltys, M. N.
2014-09-01
The role of hydrophobic interaction in the development of associative processes is demonstrated, based on the concentration dependences of the viscosity and pH of binary solutions of polymethacrylic acid as an anionic polyelectrolyte and sodium laureth sulfate as an anionic surfactant. It is found that the inflection point on the dependence of the difference between the pH values of binary solutions of polymethacrylic acid and sodium laureth sulfate on the polyelectrolyte concentration is a criterion for determining the predominant contribution from hydrophobic interaction, as is the inflection point on the dependence of pH of individual solutions of polymethacrylic acid on the polyelectrolyte concentration.
McGuire, David; By, Rune Todnem; Hutchings, Kate
2007-01-01
Purpose: Achieving intergenerational interaction and avoiding conflict is becoming increasingly difficult in a workplace populated by three generations--Baby Boomers, Generation X-ers and Generation Y-ers. This paper presents a model and proposes HR solutions towards achieving co-operative generational interaction. Design/methodology/approach:…
Sheth, Harsh; Northwood, Emma; Ulrich, Cornelia M; Scherer, Dominique; Elliott, Faye; Barrett, Jennifer H; Forman, David; Wolf, C Roland; Smith, Gillian; Jackson, Michael S; Santibanez-Koref, Mauro; Haile, Robert; Casey, Graham; Jenkins, Mark; Win, Aung Ko; Hopper, John L; Marchand, Loic Le; Lindor, Noralane M; Thibodeau, Stephen N; Potter, John D; Burn, John; Bishop, D Timothy
2018-01-01
Regular aspirin use is associated with reduced risk of colorectal cancer (CRC). Variation in aspirin's chemoprevention efficacy has been attributed to the presence of single nucleotide polymorphisms (SNPs). We conducted a meta-analysis using two large population-based case-control datasets, the UK-Leeds Colorectal Cancer Study Group and the NIH-Colon Cancer Family Registry, having a combined total of 3325 cases and 2262 controls. The aim was to assess 42 candidate SNPs in 15 genes whose association with colorectal cancer risk was putatively modified by aspirin use, in the literature. Log odds ratios (ORs) and standard errors were estimated for each dataset separately using logistic regression adjusting for age, sex and study site, and dataset-specific results were combined using random effects meta-analysis. Meta-analysis showed association between SNPs rs6983267, rs11694911 and rs2302615 with CRC risk reduction (All Paspirin use and CRC risk (Pinteraction = 0.01 and 0.02, respectively); stratification by aspirin use showed an association for decreased CRC risk for aspirin users having a wild-type genotype (rs2070959 OR = 0.77, 95% CI = 0.68-0.86; rs1105879 OR = 0.77 95% CI = 0.69-0.86) compared to variant allele cariers. The direction of the interaction however is in contrast to that published in studies on colorectal adenomas. Both SNPs showed potential site-specific interaction with aspirin use and colon cancer risk only (Pinteraction = 0.006 and 0.008, respectively), with the direction of association similar to that observed for CRC. Additionally, they showed interaction between any non-steroidal anti-inflammatory drugs (including aspirin) use and CRC risk (Pinteraction = 0.01 for both). All gene x environment (GxE) interactions however were not significant after multiple test correction. Candidate gene investigation indicated no evidence of GxE interaction between genetic variants in genes involved in aspirin pathways, regular aspirin use and colorectal cancer
Interaction between bacteriophage and pyrophyllite clay in aqueous solution
Park, Jeong-Ann; Kim, Jae-Hyun; Kang, Jin-Kyu; Son, Jeong-Woo; Yi, In-Geol; Kim, Song-Bae
2014-05-01
Viral contamination results in a degradation in drinking water quality and a threat to public health. Toprovide safe drinking water, water treatment alternatives using various adsorbents and filter media such as activated carbon, bituminous coal, quartz sand and clay have been considered. Pyrophyllite is a 2:1 clay mineral having dioctahedral layer structure with octahedrally coordinated Al ion sheets between two sheets of SiO4 tetrahedra. It is a hydrous aluminosilicate clay with the chemical composition AlSi2O5(OH). Pyrophyllite has recently been investigated as a potential low-cost and environmental friendly adsorbent for removing various contaminants. The aim of this study was to investigate the removal of the bacteriophage MS2 from aqueous solution using pyrophyllite. Batch experiments were conducted to examine the MS2 sorption to pyrophyllite. The influence of fluoride, a groundwater contaminant, on the removal of MS2 was also observed. Batch results demonstrated that pyrophyllite was effective in MS2 removal. The percent removal increased from 5.26% to 99.99% (= 4.0 log removal) as the pyrophyllite concentrations increased from 0.2 to 20 g/L. More than 99% of MS2 could be removed with a pyrophyllite concentration of ≥ 4 g/L. The sorption of MS2 to pyrophyllite was rapid. Within 15 min, approximately 99.98% (= 3.7 log removal) of MS2 was attained. More than 4.0 log removal was achieved after 180 min. The experimental data were analyzed with the pseudo first-order and pseudo second-order kinetic models. The correlation coefficient showed that pseudo second-order model was better than pseudo first-order model at describing the kinetic data. The amount of MS2 removed at equilibrium was determined to be 1.43 × 108 pfu/g from the pseudo second-order model. The experimental data were also analyzed with the Freundlich and Langmuir isotherm models. The correlation coefficients showed that the Langmuir model was more suitable than the Freundlich model for MS2
Note: Nonpolar solute partial molar volume response to attractive interactions with water.
Williams, Steven M; Ashbaugh, Henry S
2014-01-07
The impact of attractive interactions on the partial molar volumes of methane-like solutes in water is characterized using molecular simulations. Attractions account for a significant 20% volume drop between a repulsive Weeks-Chandler-Andersen and full Lennard-Jones description of methane interactions. The response of the volume to interaction perturbations is characterized by linear fits to our simulations and a rigorous statistical thermodynamic expression for the derivative of the volume to increasing attractions. While a weak non-linear response is observed, an average effective slope accurately captures the volume decrease. This response, however, is anticipated to become more non-linear with increasing solute size.
Note: Nonpolar solute partial molar volume response to attractive interactions with water
Energy Technology Data Exchange (ETDEWEB)
Williams, Steven M.; Ashbaugh, Henry S., E-mail: hanka@tulane.edu [Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118 (United States)
2014-01-07
The impact of attractive interactions on the partial molar volumes of methane-like solutes in water is characterized using molecular simulations. Attractions account for a significant 20% volume drop between a repulsive Weeks-Chandler-Andersen and full Lennard-Jones description of methane interactions. The response of the volume to interaction perturbations is characterized by linear fits to our simulations and a rigorous statistical thermodynamic expression for the derivative of the volume to increasing attractions. While a weak non-linear response is observed, an average effective slope accurately captures the volume decrease. This response, however, is anticipated to become more non-linear with increasing solute size.
Chaudhari, Mangesh I; Holleran, Sinead A; Ashbaugh, Henry S; Pratt, Lawrence R
2013-12-17
The osmotic second virial coefficients, B2, for atomic-sized hard spheres in water are attractive (B2 attractive with increasing temperature (ΔB2/ΔT attractive and endothermic at moderate temperatures. Hydrophobic interactions between atomic-sized hard spheres in water are more attractive than predicted by the available statistical mechanical theory. These results constitute an initial step toward detailed molecular theory of additional intermolecular interaction features, specifically, attractive interactions associated with hydrophobic solutes.
Massive bosons interacting with gravity: No standard solutions in Robertson-Walker space-time
International Nuclear Information System (INIS)
Zecca, A.
2009-01-01
The problem of the interaction of boson and gravitational field is formulated in the Robertson-Walker space-time. It consist the simultaneous solution of the boson and of the Einstein field equation whose source is the energy momentum tensor of the boson field. By direct verification it is shown that the problem does not admit solutions in the class of massive standard solutions, previously determined, of the boson field equation. Also there cannot be solutions, in case of massive interacting boson, that are superpositions of standard solutions. The case of massless boson field is left open. The result is essentially due to the very special form of the Einstein tensor in Robertson-Walker metric.
Caffeine and Sugars Interact in Aqueous Solutions: A Simulation and NMR Study
Tavagnacco, Letizia; Engström, Olof; Schnupf, Udo; Saboungi, Marie-Louise; Himmel, Michael; Widmalm, Göran; Cesàro, Attilio; Brady, John W.
2012-01-01
Molecular dynamics simulations were carried out on several systems of caffeine interacting with simple sugars. These included a single caffeine molecule in a 3 molal solution of α-D-glucopyranose, at a caffeine concentration of 0.083 molal; a single caffeine in a 3 molal solution of β-D-glucopyranose, and a single caffeine molecule in a 1.08 molal solution of sucrose (table sugar). Parallel Nuclear Magnetic Resonance titration experiments were carried out on the same solutions under similar c...
Das, Koyeli; Roy, Milan Chandra; Rajbanshi, Biplab; Roy, Mahendra Nath
2017-11-01
Qualitative and quantitative analysis of molecular interaction prevailing in tyrosine and tryptophan in aqueous solution of vitamin C have been probed by thermophysical properties. The apparent molar volume (ϕV), viscosity B-coefficient, molal refraction (RM) of tyrosine and tryptophan have been studied in aqueous vitamin C solutions at diverse temperatures via Masson equation which deduced solute-solvent and solute-solute interactions, respectively. Spectroscopic study along with physicochemical and computational techniques provides lots of interesting and highly significant insights of the model biological systems. The overall results established strong solute-solvent interactions between studied amino acids and vitamin C mixture in the ternary solutions.
Directory of Open Access Journals (Sweden)
Šaletić Jelena V.
2004-01-01
Full Text Available Interactions between the polymers and surfactants in solution have widely been investigated because of their scientific and technological importance. These interactions can be utilized to modify the physicochemical properties of system in many food products, pharmaceutical formulations, personal care products, paints, pesticides, etc. Interaction between nonionic polymer - hydroxypropylmethyl cellulose (HPMC and anionic surfactant - sodium laurylsulfate (SDS in solution has been investigated in this paper by rheological measurements. Rheological measurements are performed by rotational viscometer at 20°C and changes of rheological characteristics of HPMC solutions (0.5-1.5% with increasing SDS concentrations (0-4.0% were determined. The results of these investigations showed that viscosity of the solution is dependant on HPMC-SDS interaction. At particular SDS concentration viscosity increases, reach maximum and after that decreases until reach constant value. From the viscosity changes the characteristic concentrations of SDS, critical aggregation concentration (cac and polymer saturation point (psp, were determined. These concentrations are in linear relationships with HPMC concentrations. Rheological properties of the solution are strong influenced by HPMC-SDS interaction and exhibits more or less pronounced pseudoplastic behavior, which changes to Newtonian one after the psp has been reached.
UNFOLDED REGULAR AND SEMI-REGULAR POLYHEDRA
Directory of Open Access Journals (Sweden)
IONIŢĂ Elena
2015-06-01
Full Text Available This paper proposes a presentation unfolding regular and semi-regular polyhedra. Regular polyhedra are convex polyhedra whose faces are regular and equal polygons, with the same number of sides, and whose polyhedral angles are also regular and equal. Semi-regular polyhedra are convex polyhedra with regular polygon faces, several types and equal solid angles of the same type. A net of a polyhedron is a collection of edges in the plane which are the unfolded edges of the solid. Modeling and unfolding Platonic and Arhimediene polyhedra will be using 3dsMAX program. This paper is intended as an example of descriptive geometry applications.
Kuno, Sotaro; Yoshida, Takashi; Kaneko, Takakazu; Sako, Yoshihiko
2012-08-01
Clustered regularly interspaced short palindromic repeats (CRISPR) confer sequence-dependent, adaptive resistance in prokaryotes against viruses and plasmids via incorporation of short sequences, called spacers, derived from foreign genetic elements. CRISPR loci are thus considered to provide records of past infections. To describe the host-parasite (i.e., cyanophages and plasmids) interactions involving the bloom-forming freshwater cyanobacterium Microcystis aeruginosa, we investigated CRISPR in four M. aeruginosa strains and in two previously sequenced genomes. The number of spacers in each locus was larger than the average among prokaryotes. All spacers were strain specific, except for a string of 11 spacers shared in two closely related strains, suggesting diversification of the loci. Using CRISPR repeat-based PCR, 24 CRISPR genotypes were identified in a natural cyanobacterial community. Among 995 unique spacers obtained, only 10 sequences showed similarity to M. aeruginosa phage Ma-LMM01. Of these, six spacers showed only silent or conservative nucleotide mutations compared to Ma-LMM01 sequences, suggesting a strategy by the cyanophage to avert CRISPR immunity dependent on nucleotide identity. These results imply that host-phage interactions can be divided into M. aeruginosa-cyanophage combinations rather than pandemics of population-wide infectious cyanophages. Spacer similarity also showed frequent exposure of M. aeruginosa to small cryptic plasmids that were observed only in a few strains. Thus, the diversification of CRISPR implies that M. aeruginosa has been challenged by diverse communities (almost entirely uncharacterized) of cyanophages and plasmids.
Czech Academy of Sciences Publication Activity Database
Neustupa, Jiří; Al Baba, Hind
2018-01-01
Roč. 463, č. 1 (2018), s. 222-234 ISSN 0022-247X R&D Projects: GA ČR(CZ) GA17-01747S Institutional support: RVO:67985840 Keywords : Navier-Stokes equation * Navier-type boundary conditions * interior regularity Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 1.064, year: 2016 https://www. science direct.com/ science /article/pii/S0022247X18302233?via%3Dihub
Czech Academy of Sciences Publication Activity Database
Neustupa, Jiří; Al Baba, Hind
2018-01-01
Roč. 463, č. 1 (2018), s. 222-234 ISSN 0022-247X R&D Projects: GA ČR(CZ) GA17-01747S Institutional support: RVO:67985840 Keywords : Navier-Stokes equation * Navier-type boundary conditions * interior regularity Subject RIV: BA - General Mathematics OBOR OECD: Pure mathematics Impact factor: 1.064, year: 2016 https://www.sciencedirect.com/science/article/pii/S0022247X18302233?via%3Dihub
International Nuclear Information System (INIS)
Zhou, Rui; Dong, Xueyan; Song, Lanlan; Jing, Hao
2014-01-01
Investigation of interaction mode of bovine serum albumin (BSA) and anthocyanin (ACN) in different solutions will help us understand the interaction mechanism and functional change of bioactive small molecule and biomacromolecule. This study investigated the binding mode, including binding constant, number of binding sites, binding force of BSA and ACN interaction in three buffer solutions of phosphate (PBS), sodium chloride (NaCl), and PBS-NaCl, using fluorescence spectroscopy and synchronous fluorescence spectroscopy. Formation and characteristics of BSA–ACN complex were also investigated using dynamic light scattering (DLS) and transmission electron microscopy (TEM). The results showed that ACN could interact with BSA at both tyrosine (Tyr) and tryptophan (Trp) residues through both hydrogen bonds and van der Waals force, and the same binding mode was seen in dH 2 O and three buffer solutions. The value of binding constant K was decreased as the temperature increased from 298 K to 308 K, and the decreasing degree was in the order of dH 2 O (9.0×10 4 )>NaCl (2.64×10 4 )/PBS (2.37×10 4 )>PBS-NaCl (0.88×10 4 ), which was inversely correlated with the ionic strength of the buffer solutions of PBS-NaCl>NaCl>PBS. It indicated that stability of BSA–ACN complex was affected most in dH 2 O than in three buffer solutions. The BSA and ACN interaction led to formation of BSA–ACN nanoparticles. The sizes of BSA–ACN nanoparticles in dH 2 O were smaller than that in three buffer solutions, which correlated with stronger binding force between BSA and ACN in dH 2 O than in three buffer solutions at room temperature (25 °C, 298 K). - Highlights: • We report the influences of four solutions on the BSA–ACN interaction. • We report the relationship between BSA–ACN interaction and particle size of complex. • The stability of BSA–ACN complex was affected most in dH 2 O than in buffer solutions
Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.
Chaudhari, Mangesh I; Rempe, Susan B; Asthagiri, D; Tan, L; Pratt, L R
2016-03-03
The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar-Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar-Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2's also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. This is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.
Interaction of cadmium and indium nitrate mixture with sodium tungstate in aqueous solution
Energy Technology Data Exchange (ETDEWEB)
Belousova, E E; Krivobok, V I; Gruba, A I [Donetskij Gosudarstvennyj Univ. (Ukrainian SSR)
1982-01-01
The interaction of the mixture of cadmium and indium nitrates with sodium tungstate in aqueous solution is studied using the methods of ''residual concentrations'', pH potentiometry and conductometry. Independent of the ratio of components in the initial solution a mixture of coprecipitated normal tungstates of cadmium and indium is formed in the system. Heat treatment of the precipitates at 800 deg C for 50 hrs with subsequent hardening results in the formation of solid solutions on the basis of normal cadmium and indium tungstates.
Study of the chemical interactions of actinide cations in solution at macroscopic concentrations
International Nuclear Information System (INIS)
Maurice, C.
1983-01-01
The aim of this work was to study the interactions of pentavalent neptunium in dodecane-diluted tributyl phosphate with other metallic cations, especially uranium VI and ruthenium present in reprocessing solutions. Pentavalent neptunium on its own was shown to exist in several forms complexed by water and TBP and also to dimerise. In the complex it forms with uranium VI the interaction via the neptunyl oxygen is considerably enhanced in organic solution. Dibutyl phosphoric acid strengthens the interaction between neptunium and uranium. The Np V-ruthenium interaction reveals the existence of a new cation-cation complex; the process takes place in two successive stage and leads to the formation, reinforced and accelerated by HDBP, of a highly to the formation, reinforced and accelerated by HDBP, of a highly stable complex. These results contribute towards a better knowledge of the behaviour of neptunium in the reprocessing operation [fr
An exact solution of two friendly interacting directed walks near a sticky wall
International Nuclear Information System (INIS)
Tabbara, R; Owczarek, A L; Rechnitzer, A
2014-01-01
We find the exact solution of two interacting friendly directed walks (modelling polymers) on the square lattice. These walks are confined to the quarter plane by a horizontal attractive surface, to capture the effects of DNA-denaturation and adsorption. We find the solution to the model’s corresponding generating function by means of the obstinate kernel method. Specifically, we apply this technique in two different instances to establish partial solutions for two simplified generating functions of the same underlying model that ignore either surface or shared contacts. We then subsequently combine our two partial solutions to find the solution for the full generating function in terms of the two simpler variants. This expression guides our analysis of the model, where we find the system exhibits four phases, and proceed to delineate the full phase diagram, showing that all observed phase transitions are second-order. (paper)
Yang, Bingen
2005-01-01
Stress, Strain, and Structural Dynamics is a comprehensive and definitive reference to statics and dynamics of solids and structures, including mechanics of materials, structural mechanics, elasticity, rigid-body dynamics, vibrations, structural dynamics, and structural controls. This text integrates the development of fundamental theories, formulas and mathematical models with user-friendly interactive computer programs, written in the powerful and popular MATLAB. This unique merger of technical referencing and interactive computing allows instant solution of a variety of engineering problems
International Nuclear Information System (INIS)
D’Agostino, Tommaso; Solana, José Ramón; Emanuele, Antonio
2013-01-01
Highlights: ► We propose a model of effective protein–protein interaction embedding solvent effects. ► A previous square-well model is enhanced by giving to the interaction a free energy character. ► The temperature dependence of the interaction is due to entropic effects of the solvent. ► The validity of the original SW model is extended to entropy driven phase transitions. ► We get good fits for lysozyme and haemoglobin spinodal data taken from literature. - Abstract: Statistical thermodynamics of protein solutions is often studied in terms of simple, microscopic models of particles interacting via pairwise potentials. Such modelling can reproduce the short range structure of protein solutions at equilibrium and predict thermodynamics instabilities of these systems. We introduce a square well model of effective protein–protein interaction that embeds the solvent’s action. We modify an existing model [45] by considering a well depth having an explicit dependence on temperature, i.e. an explicit free energy character, thus encompassing the statistically relevant configurations of solvent molecules around proteins. We choose protein solutions exhibiting demixing upon temperature decrease (lysozyme, enthalpy driven) and upon temperature increase (haemoglobin, entropy driven). We obtain satisfactory fits of spinodal curves for both the two proteins without adding any mean field term, thus extending the validity of the original model. Our results underline the solvent role in modulating or stretching the interaction potential
Coordinate-invariant regularization
International Nuclear Information System (INIS)
Halpern, M.B.
1987-01-01
A general phase-space framework for coordinate-invariant regularization is given. The development is geometric, with all regularization contained in regularized DeWitt Superstructures on field deformations. Parallel development of invariant coordinate-space regularization is obtained by regularized functional integration of the momenta. As representative examples of the general formulation, the regularized general non-linear sigma model and regularized quantum gravity are discussed. copyright 1987 Academic Press, Inc
Investigation of processes of interaction relativistic electrons with the solutions of organic dyes
International Nuclear Information System (INIS)
Buki, A.Yu.; Gokov, S.P.; Kazarinov, Yu.G.; Kalenik, S.A.; Kasilov, V.I.; Kochetov, S.S.; Makhnenko, P.L.; Mel'nitskiy, I.V.; Tverdohvalov, A.V.; Tsyatsko, V.V.; Shopen, O.A.
2014-01-01
Investigation of the processes of interaction of ionizing radiation with complex organic objects can solve a number of fundamental and applied problems in radiation physics, chemistry and biology. In this work we investigated the dose dependence (dose range 1...5MRad) optical density relative concentrations of water, alcohol and glycerine solution following organic dyes: methylene blue - C 16 H 18 N 3 SCl and methyl orange - C 14 H 14 N 3 O 3 SNa, irradiated with an electron beam with an energy of 16MeV. In the analysis of absorption spectra, it was found that water solutions of dyes have less resistance to radiation as compared with the alcohol and glycerol. Also, all solutions of methyl orange less radiation resistant than the methylene blue solution. Analysis of the spectra showed that these relationships are close to linear in the range of doses. To understand the physical and chemical processes occurring in the interaction of relativistic electrons with the studied organic objects were performed the computer simulations of the energy spectra of ions formed due to breaking the chemical bonds of molecules of dye solutions using the program SRIM-2010. The analysis showed that radiation - stimulated chemical processes play a major role in the destruction of the source of organic dye molecules. The remaining processes (interaction of electrons and nuclei, the cascade processes) accounts for about 10% of all molecular breaks.
Exact solution of an Ising model with competing interactions on a Cayley tree
Ganikhodjaev, N N; Wahiddin, M R B
2003-01-01
The exact solution of an Ising model with competing restricted interactions on the Cayley tree, and in the absence of an external field is presented. A critical curve is defined where it is possible to get phase transitions above it, and a single Gibbs state is obtained elsewhere.
Direct interaction between linear electron transfer chains and solute transport systems in bacteria
Elferink, Marieke G.L.; Hellingwerf, Klaas J.; Belkum, Marco J. van; Poolman, Bert; Konings, Wil N.
1984-01-01
In studies on alanine and lactose transport in Rhodopseudomonas sphaeroides we have demonstrated that the rate of solute uptake in this phototrophic bacterium is regulated by the rate of light-induced cyclic electron transfer. In the present paper the interaction between linear electron transfer
Interactions between halloysite nanotubes and poly(styrene sulfonate) in solution
Energy Technology Data Exchange (ETDEWEB)
Kim, Jae Heon; Ryu, Jung Ju; Shin, Joo Huei; Lee, Hoik; Sohn, Dae Won [Dept. of Chemistry and Research Institute for Convergence of Basic Science, Hanyang University, Seoul (Korea, Republic of); Kim, Ick Soo [Nano Fusion Technology Research Lab, Division of Frontier Fibers, Institute for Fiber Engineering (IFES), Interdisciplinary Cluster for Cutting Edge Research (ICCER), Shinshu University, Nagano (Japan)
2017-01-15
The interaction between halloysite nanotubes (HNT) and poly(styrene sulfonate) (PSS) in aqueous solution was investigated by dynamic light scattering. Dynamic behavior of HNT/PSS was observed with different salt, HNT, and PSS concentrations. The HNT colloids were stabilized by PSS over a wide range of HNT concentrations, and HNT suspension in dilute solution formed stable HNT/PSS particles. On the other hand, HNT particles aggregated as sediments at higher concentrations due to strong attraction among HNT rods, and HNT aggregates were stabilized by additional PSS. The interactions between HNT and PSS are described by the van der Waals–London force (VDWL). The stabilization process of HNT/PSS particles in salt solution was proposed by comparing the hydrodynamic radii and apparent intensities of samples. The results demonstrate that electrostatic, steric, and depletion stabilization processes are responsible for the stable dispersion of HNT even at high concentration.
International Nuclear Information System (INIS)
Shirong Tang; Xiaochang Wang
2002-01-01
Both Indian mustard and sunflower were grown in a hydroponic solution treated with different concentration activities of 134 Cs or with different amounts of copper or with both in order to investigate the interaction between copper and radiocesium. It was found that 134 Cs activity concentration applied in the nutrient solution exerted more influence on the uptake and translocation of copper by Indian mustard than by sunflower. Indian mustard grown in hydroponic solution containing certain levels of copper and being treated with higher 134 Cs activity concentration showed higher uptake of copper than sunflower. However, in the case of root copper concentrations, sunflower showed significantly higher copper immobilization by roots than Indian mustard. It was also found that the presence of copper the the hydroponic solution did modify radiocesium uptake by both species. The application of 1 mg/l in the growth medium could greatly increase the uptake of 134 Cs by both species. With 3 mg/l concentration of copper amended to the solution, the accumulation of 134 Cs by both species was decreased compared to the 1 mg/l copper treatment. These lines of evidence show that there is stronger interaction between copper and radiocesium in Indian mustard than in sunflower during the root uptake through nutrient solution. (author)
Influence of Solvent-Solvent and Solute-Solvent Interaction Properties on Solvent-Mediated Potential
International Nuclear Information System (INIS)
Zhou Shiqi
2005-01-01
A recently proposed universal calculational recipe for solvent-mediated potential is applied to calculate excess potential of mean force between two large Lennard-Jones (LJ) or hard core attractive Yukawa particles immersed in small LJ solvent bath at supercritical state. Comparison between the present prediction with a hypernetted chain approximation adopted for solute-solute correlation at infinitely dilute limit and existing simulation data shows high accuracy for the region with large separation, and qualitative reliability for the solute particle contact region. The calculational simplicity of the present recipe allows for a detailed investigation on the effect of the solute-solvent and solvent-solvent interaction details on the excess potential of mean force. The resultant conclusion is that gathering of solvent particles near a solute particle leads to repulsive excess PMF, while depletion of solvent particles away from the solute particle leads to attractive excess PMF, and minor change of the solvent-solvent interaction range has large influence on the excess PMF.
International Nuclear Information System (INIS)
Dyshekov, A.A.; Khapachev, Yu.P.
1997-01-01
It is proposed to use qualitative investigation methods of the differential Takagi equation solutions for the analysis of general properties of wave fields in deformed crystals. The physical interpretation of possible types of the Takagi equation solutions is considered briefly from the viewpoint of the stability theory. The type of solutions are defined by ratios between parameters involved in the equations set. For the Takagi equation these parameters are prescribed by the angular tuning from the precise Bragg angle as well as structural characteristics of the crystal and the deformation profile. The qualitative analysis for the problem of the dynamic X-ray diffraction is carried out for films with the variable deformation gradient and superlattices [ru
A regularized stationary mean-field game
Yang, Xianjin
2016-01-01
In the thesis, we discuss the existence and numerical approximations of solutions of a regularized mean-field game with a low-order regularization. In the first part, we prove a priori estimates and use the continuation method to obtain the existence of a solution with a positive density. Finally, we introduce the monotone flow method and solve the system numerically.
A regularized stationary mean-field game
Yang, Xianjin
2016-04-19
In the thesis, we discuss the existence and numerical approximations of solutions of a regularized mean-field game with a low-order regularization. In the first part, we prove a priori estimates and use the continuation method to obtain the existence of a solution with a positive density. Finally, we introduce the monotone flow method and solve the system numerically.
Clini, P.; Nespeca, R.; Ruggeri, L.
2017-05-01
Today the ICTs are favourable additions to museum exhibitions. This work aims to realize an innovative system of digital exploitation of artefacts in the National Archaeological Museum of Marche (MANaM), in order to create a shared museum that will improve the knowledge of cultural contents through the paradigm "learning by interacting" and "edutainment". The main novelty is the implementation of stand-alone multimedia installations for digital artefacts that combine real and virtual scenarios in order to enrich the experience, the knowledge and the multi-sensory perception. A Digital Library (DL) is created using Close Range Photogrammetry (CRP) techniques applied to 21 archaeological artefacts belonging to different categories. Enriched with other data (texts, images, multimedia), all 3D models flow into the cloud data server from which are recalled in the individual exhibitions. In particular, we have chosen three types of technological solutions: VISUAL, TACTILE, SPATIAL. All the solutions take into account the possibility of group interaction, allowing the participation of the interaction to an appropriate number of users. Sharing the experience enables greater involvement, generating communicative effectiveness much higher than it would get from a lonely visit. From the "Museum Visitors Behaviour Analysis" we obtain a survey about users' needs and efficiency of the interactive solutions. The main result of this work is the educational impact in terms of increase in visitors, specially students, learning increase of historical and cultural content, greater user involvement during the visit to the museum.
International Nuclear Information System (INIS)
Yan, Zhenning; Wu, Shuangyan; Pan, Qi; Geng, Rui; Gu, Bixin; Wang, Jianji
2014-01-01
Highlights: • The values of V 2,ϕ o and Δ t V° are positive. • Interactions of Triton X-100 with charged and polar groups of dipeptides dominate. • Addition of dipeptide in water decreases the c cmc and the aggregation number of Triton X-100. • The affinity between dipeptide and Triton X-100 micelle increases with the increase in the length of alkyl chain of peptides. • Triton X-100 interacts with dipeptides more weakly than SDS. -- Abstract: The interactions of dipeptides with Triton X-100 in aqueous solution have been investigated by means of density, fluorescence spectroscopy and UV–vis spectroscopy. The standard partial molar volume (V 2,ϕ o ), standard partial molar volume of transfer for dipeptide from water to aqueous Triton X-100 solution (Δ t V o ) and partial molar expansibility (E ϕ o ) have been calculated from density data. Fluorescence spectroscopy was used to estimate the critical micellar concentration (c cmc ) and micelle aggregation number of Triton X-100 in aqueous dipeptide solutions. Effects of temperature and hydrocarbon chain length of dipeptides on the volumetric properties of dipeptide and critical micelle concentration (c cmc ) of Triton X-100 were examined. The pyrene fluorescence spectra were also used to study the change of micropolarity produced by the interactions of Triton X-100 with dipeptides. From the results of UV–vis absorption spectra, the binding constant between dipeptide and Triton X-100 above the c cmc was determined. The results have been interpreted in terms of solute–solvent interactions and structural changes in the mixed solutions
Energy Technology Data Exchange (ETDEWEB)
Rozantsev, G M; Krivobok, V I [Donetskij Gosudarstvennyj Univ. (Ukrainian SSR)
1978-09-01
The methods of residual concentrations, pH-potentiometry, and conductometry have been used for studying interaction between the mixture of zinc and neodymium nitrates with sodium tungstate in aqueous solutions. It has been established that independent of the ratio between the components the reaction product is a mixture of simultaneously precipitated zinc and neodymium orthotungstates. Thermal treatment of such mixtures at 650-700 deg C for 40 h and subsequent hardening yields solid solution of the structure ..cap alpha..-Eu/sub 2/(WO/sub 4/)/sub 3/ within the concentration range 85-100 mol % of Nd/sub 2/(WO/sub 4/)/sub 3/.
Energy Technology Data Exchange (ETDEWEB)
Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.
2016-06-10
Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.
International Nuclear Information System (INIS)
Varfolomeev, Mikhail A.; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.
2016-01-01
Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.
An exact solution of three interacting friendly walks in the bulk
International Nuclear Information System (INIS)
Tabbara, R; Owczarek, A L; Rechnitzer, A
2016-01-01
We find the exact solution of three interacting friendly directed walks on the square lattice in the bulk, modelling a system of homopolymers that can undergo a multiple polymer fusion or zipping transition by introducing two distinct interaction parameters that differentiate between the zipping of only two or all three walks. We establish functional equations for the model’s corresponding generating function that are subsequently solved exactly by means of the obstinate kernel method. We then proceed to analyse our model, first considering the case where triple-walk interaction effects are ignored, finding that our model exhibits two phases which we classify as free and gelated (or zipped) regions, with the system exhibiting a second-order phase transition. We then analyse the full model where both interaction parameters are incorporated, presenting the full phase diagram and highlighting the additional existence of a first-order gelation (zipping) boundary. (paper)
Interactions of U(VI), Nd, and Th(IV) at the Calcite-solution interface
International Nuclear Information System (INIS)
Carroll, S.A.; Dran, J.C.
1992-01-01
The interactions of U(VI), Nd, and Th(IV) at the calcite-solution interface at controlled pCO 2 (g) have been investigated by Rutherford backscattering (RBS), scanning electron microscopy (SEM) and energy dispersive (EDS) analyses of reacted calcite. Uranium precipitation at the calcite-solution interface was observed only for those experiments in which the initial [U(VI)] was greater than the solubility of rutherfordine, UO 2 CO 3 (s). At pH 8.0, flat radial uranium and calcium zoned precipitates form at the mineral-solution interface. At pH 4.3, uranium forms an anastomosing precipitate throughout the calcite surface. RBS analyses confirmed the SEM analyses showing that uranium forms a solid phase within the calcite surface, but formation of an uranium-calcium solid solution at depth is limited. In sharp contrast to U(VI), Nd is concentrated in the solid phase as individual neodymium-calcium carbonate crystals. Calcite and pure orthorhombic neodymium carbonate crystals dissolve at the expense of the formation of a more stable neodymium-calcium solid solution. In the presence of calcite, a thorium-calcium solid solution forms by exchanging Th for Ca in the calcite structure. Thorium precipitates in two linear trends which intersect each other at approximately 105deg C and 75deg C, parallel to calcite rhombohedral cleavage faces. (orig.)
Measure solutions for non-local interaction PDEs with two species
Energy Technology Data Exchange (ETDEWEB)
Francesco, Marco Di [Department of Mathematical and Statistical Sciences, University of Bath, Claverton Down, Bath, BA2 7AY (United Kingdom); Fagioli, Simone [DISIM—Department of Information Engineering, Computer Science and Mathematics, University of L' Aquila, Via Vetoio 1 (Coppito) 67100 L' Aquila (AQ) (Italy)
2013-10-01
This paper presents a systematic existence and uniqueness theory of weak measure solutions for systems of non-local interaction PDEs with two species, which are the PDE counterpart of systems of deterministic interacting particles with two species. The main motivations behind those models arise in cell biology, pedestrian movements, and opinion formation. In case of symmetrizable systems (i.e. with cross-interaction potentials one multiple of the other), we provide a complete existence and uniqueness theory within (a suitable generalization of) the Wasserstein gradient flow theory in Ambrosio et al (2008 Gradient Flows in Metric Spaces and in the Space of Probability Measures (Lectures in Mathematics ETH Zürich) 2nd edn (Basel: Birkhäuser)) and Carrillo et al (2011 Duke Math. J. 156 229–71), which allows the consideration of interaction potentials with a discontinuous gradient at the origin. In the general case of non-symmetrizable systems, we provide an existence result for measure solutions which uses a semi-implicit version of the Jordan–Kinderlehrer–Otto (JKO) scheme (Jordan et al 1998 SIAM J. Math. Anal. 29 1–17), which holds in a reasonable non-smooth setting for the interaction potentials. Uniqueness in the non-symmetrizable case is proven for C{sup 2} potentials using a variant of the method of characteristics. (paper)
Measure solutions for non-local interaction PDEs with two species
International Nuclear Information System (INIS)
Francesco, Marco Di; Fagioli, Simone
2013-01-01
This paper presents a systematic existence and uniqueness theory of weak measure solutions for systems of non-local interaction PDEs with two species, which are the PDE counterpart of systems of deterministic interacting particles with two species. The main motivations behind those models arise in cell biology, pedestrian movements, and opinion formation. In case of symmetrizable systems (i.e. with cross-interaction potentials one multiple of the other), we provide a complete existence and uniqueness theory within (a suitable generalization of) the Wasserstein gradient flow theory in Ambrosio et al (2008 Gradient Flows in Metric Spaces and in the Space of Probability Measures (Lectures in Mathematics ETH Zürich) 2nd edn (Basel: Birkhäuser)) and Carrillo et al (2011 Duke Math. J. 156 229–71), which allows the consideration of interaction potentials with a discontinuous gradient at the origin. In the general case of non-symmetrizable systems, we provide an existence result for measure solutions which uses a semi-implicit version of the Jordan–Kinderlehrer–Otto (JKO) scheme (Jordan et al 1998 SIAM J. Math. Anal. 29 1–17), which holds in a reasonable non-smooth setting for the interaction potentials. Uniqueness in the non-symmetrizable case is proven for C 2 potentials using a variant of the method of characteristics. (paper)
Free-solution, label-free molecular interactions studied by back-scattering interferometry
DEFF Research Database (Denmark)
Bornhop, D.J.; Latham, J.C.; Kussrow, A.
2007-01-01
Free-solution, label-free molecular interactions were investigated with back-scattering interferometry in a simple optical train composed of a helium-neon laser, a microfluidic channel, and a position sensor. Molecular binding interactions between proteins, ions and protein, and small molecules...... and protein, were determined with high dynamic range dissociation constants (K-d spanning six decades) and unmatched sensitivity (picomolar K-d's and detection limits of 10,000s of molecules). With this technique, equilibrium dissociation constants were quantified for protein A and immunoglobulin G...
Energy Technology Data Exchange (ETDEWEB)
Nomura, Yasushi; Takada, Tomoyuki; Kuroishi, Takeshi [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Kadotani, Hiroyuki [Shizuoka Sangyo Univ., Iwata, Shizuoka (Japan)
2003-03-01
In the case of Monte Carlo calculation to obtain a neutron multiplication factor for a system of weak neutron interaction, there might be some problems concerning convergence of the solution. Concerning this difficulty in the computer code calculations, theoretical derivation was made from the general neutron transport equation and consideration was given for acceleration of solution convergence by using the matrix eigenvector in this report. Accordingly, matrix eigenvector calculation scheme was incorporated together with procedure to make acceleration of convergence into the continuous energy Monte Carlo code MCNP. Furthermore, effectiveness of acceleration of solution convergence by matrix eigenvector was ascertained with the results obtained by applying to the two OECD/NEA criticality analysis benchmark problems. (author)
de Oliveira, Heitor Fernando Nunes; Rinaldi, Roberto
2015-05-11
In this report, the interactions between fifteen selected ionic liquids (ILs) and cellobiose (CB) are examined by high-precision solution microcalorimetry. The heat of mixing (Δmix H) of CB and ILs, or CB and IL/molecular solvent (MS) solutions, provides the first ever-published measure of the affinity of CB with ILs. Most importantly, we found that there is a very good correlation between the nature of the results found for Δmix H(CB) and the solubility behavior of cellulose. This correlation suggests that Δmix H(CB) offers a good estimate of the enthalpy of dissolution of cellulose even in solvents in which cellulose is insoluble. Therefore, the current findings open up new horizons for unravelling the intricacies of the thermodynamic factors accounting for the spontaneity of cellulose dissolution in ILs or IL/MS solutions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Interaction of Celestine Concentrate and Reagent Grade SrSO4 with Oxalate Solutions
Directory of Open Access Journals (Sweden)
Abdullah Obut
2012-12-01
Full Text Available The interaction of reagent grade strontium sulphate and celestine concentrate with aqueous solutions of oxalic acid, sodiumoxalate and ammonium oxalate for the production of strontium carbonate were investigated for different oxalate compound:SrSO4 moleratios and reaction times using x-ray diffraction analysis and dissolution tests. Under the same experimental conditions, it was foundthat aqueous oxalic acid and sodium oxalate solutions had no or little effect on reagent grade strontium sulphate or celestineconcentrate, but aqueous ammonium oxalate solution converted them into strontium oxalate hydrate. Strontium carbonate was obtainedat conversion ratios of 74.7% for the celestine concentrate and 84.6 % for the reagent grade strontium sulphate by the decompositionof the obtained strontium oxalate hydrate at 600 °C under air atmosphere.
Interaction of titanium and zirconium hydroxides with aqueous solutions of lead(2) salts
International Nuclear Information System (INIS)
Savenko, V.G.; Sakharov, V.V.; Nurgalieva, A.A.; Petrov, K.I.
1980-01-01
The mixed phases, characterized by the Pb : Zr 4 ratio are synthesized during the process of geterophase interaction of zirconium hydroxide with solutions of lead nitrate and acetate. The process of the mixed phases thermolysis on the base of amorphous zirconium hydroxides is investigated by the methods of DTA, X-ray phase analysis and IR spectroscopy. The metastable phases are formed during the thermolysis process
Interaction of silicon nanoparticles with the molecules of bovine serum albumin in aqueous solutions
International Nuclear Information System (INIS)
Anenkova, K A; Sergeeva, I A; Petrova, G P; Fedorova, K V; Osminkina, L A; Timoshenko, Viktor Yu
2011-01-01
Using the method of photon-correlation spectroscopy, the coefficient of translational diffusion D t and the hydrodynamic radius R of the particles in aqueous solutions of the bovine serum albumin, containing silicon nanoparticles, are determined. The character of the dependence of these parameters on the concentration of the protein indicates the absence of interaction between the studied particles in the chosen range of albumin concentrations 0.2 - 1.0 mg mL -1 . (optical technologies in biophysics and medicine)
Effect of ternary solute interaction on interfacial segregation and grain boundary embrittlement
Czech Academy of Sciences Publication Activity Database
Lejček, Pavel
2013-01-01
Roč. 48, č. 14 (2013), 4965-4972 ISSN 0022-2461 R&D Projects: GA MŠk(CZ) LM2011026; GA ČR GAP108/12/0144 Institutional research plan: CEZ:AV0Z10100520 Keywords : interfacial segregation * intergranular embrittlement * solute interaction * modeling * thermodynamics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.305, year: 2013
Energy Technology Data Exchange (ETDEWEB)
Azzoni, C.B. [Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica ' Alessandro Volta' , Universita di Pavia, Pavia (Italy); Paleari, A. [Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica, Universita di Milano, Milan (Italy); Massarotti, V.; Capsoni, D. [Dipartimento di Chimica-Fisica, Universita di Pavia, Pavia (Italy)
1996-09-23
EPR data of ordered solid solutions of lithium nickel oxides are reported as a function of the lithium content. The features of the signal and the EPR centre density are analysed by a model of dynamical trapping of holes in [(Ni{sup 2+}-O-Ni{sup 2+})-h{sup +}] complexes. The possible origin of the interactions responsible for the magnetic ordering and some features of the transport properties are also discussed. (author)
International Nuclear Information System (INIS)
Gorodinskaya, Eh.Ya.; Mel'nikova, N.B.; Yurin, K.V.
1991-01-01
The role of donor solvent in the formation of potassium mononuclear iodocuprates (1) in the system CuI-KI-dimethyl ether of diethylene glycol has been considerd. The calculated values of enthalpy, free energy and entropy of viscous flow activation in the range of temperatures 298-318 K for the solutions testify to decomposition of the solvent structure. Negative deviations of mole volumes from the additivity rule characterized strong molecular interaction
International Nuclear Information System (INIS)
Glazov, V.M.; Pavlova, L.M.; Moskvinova, N.A.
1975-01-01
A general solution was obtained for the Prigozhin and Defey equation on the basis of which a liquidus equation was derived describing the primary crystallization of Asub(m)Bsub(n)-type compounds. The Prigozhin and Defey equation described a general case of the melting process of having a narrow homogeneity region at a certain temperature T:(Asub(m)Bsub(n))sub(s) reversible m(A)sub(L) n(B)sub(L). They have obtained a differential equation for the liquids curve describing the equilibrium state between the primary Asub(m)Bsub(n) crystals and the liquid solution. The obtained equation was tested by a comparison with the experimental liquidus curves corresponding to the primary crystallization of gallium and indium sesquitellurides in Ga-Te and In-Te systems. The liquidus curves were made more precise by means of a detailed thermographic study of a series of melts located to the right and left of Ga 2 Te 3 and In 2 Te 3 compounds. Computer calculations of liquidus curves corresponding to the primary crystallization of Ga 2 Te 3 and In 2 Te 3 were carried out with the aid of the last of the above-mentioned equations. The obtained results show that the derived equations can be used in studying the nature of intermolecular reactions in systems in which congruent intermediate phases of complex composition are present
Gordillo, Belén; Rodríguez-Pulido, Francisco J; González-Miret, M Lourdes; Quijada-Morín, Natalia; Rivas-Gonzalo, Julián C; García-Estévez, Ignacio; Heredia, Francisco J; Escribano-Bailón, M Teresa
2015-09-09
The combined effect of anthocyanin-flavanol-flavonol ternary interactions on the colorimetric and chemical stability of malvidin-3-glucoside has been studied. Model solutions with fixed malvidin-3-glucoside/(+)-catechin ratio (MC) and variable quercetin-3-β-d-glucoside concentration (MC+Q) and solutions with fixed malvidin-3-glucoside/quercetin-3-β-d-glucoside ratio (MQ) and variable (+)-catechin concentration (MQ+C) were tested at levels closer to those existing in wines. Color variations during storage were evaluated by differential colorimetry. Changes in the anthocyanin concentration were monitored by HPLC-DAD. CIELAB color-difference formulas were demonstrated to be of practical interest to assess the stronger and more stable interaction of quercetin-3-β-d-glucoside with MC binary mixture than (+)-catechin with MQ mixture. The results imply that MC+Q ternary solutions kept their intensity and bluish tonalities for a longer time in comparison to MQ+C solutions. The stability of malvidin-3-glucoside improves when the concentration of quercetin-3-β-d-glucoside increases in MC+Q mixtures, whereas the addition of (+)-catechin in MQ+C mixtures resulted in an opposite effect.
Hydration interactions and stability of soluble microbial products in aqueous solutions.
Wang, Ling-Ling; Wang, Long-Fei; Ye, Xiao-Dong; Yu, Han-Qing
2013-10-01
Soluble microbial products (SMP) are organic compounds excreted by microorganisms in their metabolism and decay and the main constituents in effluent from biological wastewater treatment systems. They also have an important contribution to the dissolved organic matters in natural aqueous systems. So far the interactions between SMP colloids have not been well explored. In this work, the interactions between SMP colloids in water and salt solutions were studied by using a combination of static and dynamic light scattering, Fourier transform infrared spectra, Zeta potential and acid-base titration techniques. The second osmotic virial coefficient had a larger value in a 750-mM salt solution than that in a 50-mM solution, indicating that repulsion between SMP colloids increased with an increase in salt concentration, which is contrary with the classic Derjaguin, Landau, Verwey, and Overbeek (DLVO) theory. Such a repulsion was attributed to water structuring and enhanced by the accumulation of hydrophilic counter ions around SMP colloids and the formed hydration force. The repulsion and hydration effect led to the dispersing and deeper draining structure, accompanied by a decreased hydrodynamic radius and increased diffusion coefficient. This hydration force was related to so-called ion specific effect, and electrolyte sodium chloride had a more substantial effect on hydration force than KCl, CsCl, NaBr and NaI. Our results provide an experimental approach to explore the SMP structures, inter-colloid interactions and confirm the non-DLVO forces. Copyright © 2013 Elsevier Ltd. All rights reserved.
Makedonska, N.; Sparks, D. W.; Aharonov, E.
2012-12-01
Pressure solution (also termed chemical compaction) is considered the most important ductile deformation mechanism operating in the Earth's upper crust. This mechanism is a major player in a variety of geological processes, including evolution of sedimentary basins, hydrocarbon reservoirs, aquifers, earthquake recurrence cycles, and fault healing. Pressure solution in massive rocks often localizes into solution seams or stylolites. Field observations of stylolites often show elastic/brittle interactions in regions between pressure solution features, including and shear fractures, veins and pull-apart features. To understand these interactions, we use a grain-scale model based on the Discrete Element Method that allows granular dissolution at stressed contacts between grains. The new model captures both the slow chemical compaction process and the more abrupt brittle fracturing and sliding between grains. We simulate a sample of rock as a collection of particles, each representing either a grain or a unit of rock, bonded to each other with breakable cement. We apply external stresses to this sample, and calculate elastic and frictional interactions between the grains. Dissolution is modeled by an irreversible penetration of contacting grains into each other at a rate that depends on the contact stress and an adjustable rate constant. Experiments have shown that dissolution rates at grain contacts are greatly enhanced when there is a mineralogical contrast. Therefore, we dissolution rate constant can be increased to account for an amount of impurities (e.g. clay in a quartz or calcite sandstone) that can accumulate on dissolving contacts. This approach allows large compaction and shear strains within the rock, while allowing examination of local grain-scale heterogeneity. For example, we will describe the effect of pressure solution on the distribution of contact forces magnitudes and orientations. Contact forces in elastic granular packings are inherently
DEFF Research Database (Denmark)
Boutrup Stephansen, Karen; García-Díaz, María; Jessen, Flemming
2016-01-01
, and drug delivery. In the present study, we present a systematic investigation of how surfactants and proteins, as physiologically relevant components, interact with insulin-loaded fish sarcoplasmic protein (FSP) electrospun fibers (FSP-Ins fibers) in solution and thereby affect fiber properties...... such as accessible surface hydrophilicity, physical stability, and release characteristics of an encapsulated drug. Interactions between insulin-loaded protein fibers and five anionic surfactants (sodium taurocholate, sodium taurodeoxycholate, sodium glycocholate, sodium glycodeoxycholate, and sodium dodecyl sulfate......Intermolecular interaction phenomena occurring between endogenous compounds, such as proteins and bile salts, and electrospun compounds are so far unreported, despite the exposure of fibers to such biorelevant compounds when applied for biomedical purposes, e.g., tissue engineering, wound healing...
International Nuclear Information System (INIS)
Godelitsas, A.; Kokkoris, M.; Chatzitheodoridis, E.; Misaelides, P.
2008-01-01
The surface of a typical Greek (Thassian) dolomitic marble was studied after interaction with U- and Th-containing aqueous solutions (1000 mg/L, free-drift experiments for 1 week at atmospheric P CO 2 ), using 12 C-RBS and Laser μ-Raman spectroscopy. Powder-XRD and SEM-EDS were also applied to investigate the phases deposited on the surface of the interacted samples. The obtained results indicated a considerable removal of U from the aqueous medium mainly due to massive surface precipitation of amorphous UO 2 -hydroxide phases forming a relatively thick (μm-sized) coating on the carbonate substrate. The interaction of Th with dolomitic marble surface is also intense leading to a formation of an amorphous Th-hydroxide layer of similar thickness but of significantly lower elemental atomic proportion
Energy Technology Data Exchange (ETDEWEB)
Godelitsas, A. [Faculty of Geology and Geoenvironment, University of Athens, 15784 Zographou, Athens (Greece)], E-mail: agodel@geol.uoa.gr; Kokkoris, M. [School of Applied Mathematics and Physics, National Technical University of Athens, 15780 Zographou, Athens (Greece); Chatzitheodoridis, E. [School of Mining and Metallurgical Engineering, National Technical University of Athens, 15780 Zographou, Athens (Greece); Misaelides, P. [Faculty of Chemistry, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece)
2008-05-15
The surface of a typical Greek (Thassian) dolomitic marble was studied after interaction with U- and Th-containing aqueous solutions (1000 mg/L, free-drift experiments for 1 week at atmospheric P{sub CO{sub 2}}), using {sup 12}C-RBS and Laser {mu}-Raman spectroscopy. Powder-XRD and SEM-EDS were also applied to investigate the phases deposited on the surface of the interacted samples. The obtained results indicated a considerable removal of U from the aqueous medium mainly due to massive surface precipitation of amorphous UO{sub 2}-hydroxide phases forming a relatively thick ({mu}m-sized) coating on the carbonate substrate. The interaction of Th with dolomitic marble surface is also intense leading to a formation of an amorphous Th-hydroxide layer of similar thickness but of significantly lower elemental atomic proportion.
Godelitsas, A.; Kokkoris, M.; Chatzitheodoridis, E.; Misaelides, P.
2008-05-01
The surface of a typical Greek (Thassian) dolomitic marble was studied after interaction with U- and Th-containing aqueous solutions (1000 mg/L, free-drift experiments for 1 week at atmospheric PCO2), using 12C-RBS and Laser μ-Raman spectroscopy. Powder-XRD and SEM-EDS were also applied to investigate the phases deposited on the surface of the interacted samples. The obtained results indicated a considerable removal of U from the aqueous medium mainly due to massive surface precipitation of amorphous UO2-hydroxide phases forming a relatively thick (μm-sized) coating on the carbonate substrate. The interaction of Th with dolomitic marble surface is also intense leading to a formation of an amorphous Th-hydroxide layer of similar thickness but of significantly lower elemental atomic proportion.
International Nuclear Information System (INIS)
Alvarez-Lopez, Enrique; Perez-Casas, Silvia
2013-01-01
Highlights: • The complexes formation between cyclodextrins and pheniramines were studied by ITC. • In all the cases, the process is enthalpy driven. • The interactions between cyclodextrins and pheniramines are discussed. -- Abstract: The interactions of native and hydroxypropyl-cyclodextrin derivatives with pheniramine, (±)-brompheniramine, (+)-brompheniramine, (±)-chlorpheniramine, (+)-chlorpheniramine, carbinoxamine maleate salts and doxylamine succinate salt have been studied by isothermal titration calorimetry at T = 298.15 K in aqueous solution. The enthalpies and association constants for the complex formation were obtained, from which the Gibbs energy and entropy changes were derived. The thermodynamic parameters corresponding to the transfer process of the guest from the native to the modified CD are also calculated. The results show that the hydrophobic interactions are important in this process, but the size of the guest and the nature of the substituent are also of some importance
International Nuclear Information System (INIS)
Erlinger, C.; Belloni, L.; Zemb, T.; Madic, C.
1999-01-01
Using small angle X-ray scattering, conductivity, and phase behavior determination, the authors show that concentrated solutions of malonamide extractants, dimethyldibutyltetradecylmalonamide (DMDBTDMA), are organized in reverse oligomeric aggregates which have many features in common with reverse micelles. The aggregation numbers of these reverse globular aggregates as well as their interaction potential are determined from absolute scattering curves. An attractive interaction is responsible for the demixing of the oil phase when in equilibrium with excess oil. Prediction of conductivity as well as the formation conditions for the third phase is possible using standard liquid theory applied to the extractant aggregates. The interactions, modeled with the sticky sphere model proposed by Baster, are shown to be due to steric interactions resulting from the hydrophobic tails of the extractant molecule and van der Waals forces between the highly polarizable water core of the reverse micelles. The attractive interaction in the oil phase, equilibrated with water, is determined as a function of temperature, extractant molecule concentration, and proton and neodynium(III) cation concentration. It is shown that van der Waals interactions, with an effective Hamaker constant of 3kT, quantitatively explain the behavior of DMDBTDMA in n-dodecane in terms of scattering as well as phase stability limits
International Nuclear Information System (INIS)
Shvarts, E.M.; Ignash, R.T.; Belousova, R.G.
2000-01-01
Interaction of sodium monoborate Na[B(OH) 4 ] and boric acid with D-glucose, D-fructose, D-saccharose and D-lactose in aqueous solution depending on the solution total concentration is studied through the method of isomolar solutions with application of conductometry and polarimetry. It is shown by the D-glucose and D-fructose examples that the method of isomolar solutions leads to results compatible with the data obtained by other methods and it may be applied to other saccharides [ru
Pygall, Samuel R; Griffiths, Peter C; Wolf, Bettina; Timmins, Peter; Melia, Colin D
2011-02-28
Many pharmaceutical agents require formulation in order to facilitate their efficacious delivery. However, the interaction between the active species and the formulation additives has the potential to significantly influence the pharmocokinetics of the active. In this study, the solution interactions between hydroxypropyl methylcellulose (HPMC) with two non-steroidal anti-inflammatories - the sodium salts of diclofenac and meclofenamate - were investigated using tensiometric, rheological, NMR, neutron scattering and turbidimetric techniques. The two drugs behaved very differently-meclofenamate addition to HPMC solutions led to substantial increases in viscosity, a depression of the gel point and a marked reduction in the self-diffusion coefficient of the drug, whereas diclofenac did not induce these changes. Collectively, these observations are evidence of meclofenamate forming self-assembled aggregates on the HPMC, a phenomenon not observed with diclofenac Na. Any process that leads to aggregation on a nonionic polymer will not be strongly favoured when the aggregating species is charged. Thus, it is hypothesised that the distinction between the two drugs arises as a consequence of the tautomerism present in meclofenamate that builds electron density on the carbonyl group that is further stabilised by hydrogen bonding to the HPMC. This mechanism is absent in the diclofenac case and thus no interaction is observed. These studies propose for the first time a molecular basis for the observed often-unexpected, concentration-dependant changes in HPMC solution properties when co-formulated with different NSAIDs, and underline the importance of characterising such fundamental interactions that have the potential to influence drug release in solid HPMC-based dosage forms. Copyright Â© 2010 Elsevier B.V. All rights reserved.
Integrating R and Java for Enhancing Interactivity of Algorithmic Data Analysis Software Solutions
Directory of Open Access Journals (Sweden)
Titus Felix FURTUNĂ
2016-06-01
Full Text Available Conceiving software solutions for statistical processing and algorithmic data analysis involves handling diverse data, fetched from various sources and in different formats, and presenting the results in a suggestive, tailorable manner. Our ongoing research aims to design programming technics for integrating R developing environment with Java programming language for interoperability at a source code level. The goal is to combine the intensive data processing capabilities of R programing language, along with the multitude of statistical function libraries, with the flexibility offered by Java programming language and platform, in terms of graphical user interface and mathematical function libraries. Both developing environments are multiplatform oriented, and can complement each other through interoperability. R is a comprehensive and concise programming language, benefiting from a continuously expanding and evolving set of packages for statistical analysis, developed by the open source community. While is a very efficient environment for statistical data processing, R platform lacks support for developing user friendly, interactive, graphical user interfaces (GUIs. Java on the other hand, is a high level object oriented programming language, which supports designing and developing performant and interactive frameworks for general purpose software solutions, through Java Foundation Classes, JavaFX and various graphical libraries. In this paper we treat both aspects of integration and interoperability that refer to integrating Java code into R applications, and bringing R processing sequences into Java driven software solutions. Our research has been conducted focusing on case studies concerning pattern recognition and cluster analysis.
Self-interacting inelastic dark matter: a viable solution to the small scale structure problems
Energy Technology Data Exchange (ETDEWEB)
Blennow, Mattias; Clementz, Stefan; Herrero-Garcia, Juan, E-mail: emb@kth.se, E-mail: scl@kth.se, E-mail: juan.herrero-garcia@adelaide.edu.au [Department of Physics, School of Engineering Sciences, KTH Royal Institute of Technology, AlbaNova University Center, 106 91 Stockholm (Sweden)
2017-03-01
Self-interacting dark matter has been proposed as a solution to the small-scale structure problems, such as the observed flat cores in dwarf and low surface brightness galaxies. If scattering takes place through light mediators, the scattering cross section relevant to solve these problems may fall into the non-perturbative regime leading to a non-trivial velocity dependence, which allows compatibility with limits stemming from cluster-size objects. However, these models are strongly constrained by different observations, in particular from the requirements that the decay of the light mediator is sufficiently rapid (before Big Bang Nucleosynthesis) and from direct detection. A natural solution to reconcile both requirements are inelastic endothermic interactions, such that scatterings in direct detection experiments are suppressed or even kinematically forbidden if the mass splitting between the two-states is sufficiently large. Using an exact solution when numerically solving the Schrödinger equation, we study such scenarios and find regions in the parameter space of dark matter and mediator masses, and the mass splitting of the states, where the small scale structure problems can be solved, the dark matter has the correct relic abundance and direct detection limits can be evaded.
Wang, Chen; Li, Xiaorui; Li, Peizhi; Niu, Yuhua
2014-01-01
The interactions between the fluorinated cationic guar gum (FCGG) and ionic surfactants including cetyl trimethyl ammonium bromide (CTAB) and sodium lauryl sulfate (SDS) were studied by light scattering, fluorescence spectroscopy, UV-spectrophotometer, (19)F NMR and dynamic rheometer, respectively. The FCGG is prepared with cationic guar gum, isophorone diisocyanate and 2,2,3,4,4,4-hexafluoro-1-butanol. The results show that, with the addition of the surfactants, the stretching degree of the FCGG chains is increased in the FCGG/CTAB solutions, while the dramatical shrinking of FCGG chain, the phase separation and the re-stretched macromolecules appear successively because of the electricity neutralization reaction in the FCGG/SDS system. The mixed hydrophobic domains in all solutions will be reinforced and then dismantled. The solution elasticity shows up the maximum value accordingly. The surfactants can be embedded in the micro-domains and then hinder the fluorinated segmental motions. The interactions between FCGG and SDS are much stronger than those between FCGG and CTAB. Copyright © 2013 Elsevier Ltd. All rights reserved.
Ascorbic Acid and BSA Protein in Solution and Films: Interaction and Surface Morphological Structure
Directory of Open Access Journals (Sweden)
Rafael R. G. Maciel
2013-01-01
Full Text Available This paper reports on the study of the interactions between ascorbic acid (AA and bovine serum albumin (BSA in aqueous solution as well as in films (BSA/AA films prepared by the layer-by-layer technique. Regarding to solution studies, a hyperchromism (in the range of ultraviolet was found as a function of AA concentration, which suggested the formation of aggregates from AA and BSA. Binding constant, , determined for aggregates from BSA and AA was found to be about 102 M−1, which indicated low affinity of AA with BSA. For the BSA/AA films, it was also noted that the AA adsorption process and surface morphological structures depended on AA concentration. By changing the contact time between the AA and BSA, a hypochromism was revealed, which was associated to decrease of accessibility of solvent to tryptophan due to formation of aggregates. Furthermore, different morphological structures of aggregates were observed, which were attributed to the diffusion-limited aggregation. Since most of studies of interactions of drugs and proteins are performed in solution, the analysis of these processes by using films can be very valuable because this kind of system is able to employ several techniques of investigation in solid state.
Proliferating cell nuclear antigen (PCNA interactions in solution studied by NMR.
Directory of Open Access Journals (Sweden)
Alfredo De Biasio
Full Text Available PCNA is an essential factor for DNA replication and repair. It forms a ring shaped structure of 86 kDa by the symmetric association of three identical protomers. The ring encircles the DNA and acts as a docking platform for other proteins, most of them containing the PCNA Interaction Protein sequence (PIP-box. We have used NMR to characterize the interactions of PCNA with several other proteins and fragments in solution. The binding of the PIP-box peptide of the cell cycle inhibitor p21 to PCNA is consistent with the crystal structure of the complex. A shorter p21 peptide binds with reduced affinity but retains most of the molecular recognition determinants. However the binding of the corresponding peptide of the tumor suppressor ING1 is extremely weak, indicating that slight deviations from the consensus PIP-box sequence dramatically reduce the affinity for PCNA, in contrast with a proposed less stringent PIP-box sequence requirement. We could not detect any binding between PCNA and the MCL-1 or the CDK2 protein, reported to interact with PCNA in biochemical assays. This suggests that they do not bind directly to PCNA, or they do but very weakly, with additional unidentified factors stabilizing the interactions in the cell. Backbone dynamics measurements show three PCNA regions with high relative flexibility, including the interdomain connector loop (IDCL and the C-terminus, both of them involved in the interaction with the PIP-box. Our work provides the basis for high resolution studies of direct ligand binding to PCNA in solution.
Abramo, M C; Caccamo, C; Costa, D; Pellicane, G; Ruberto, R; Wanderlingh, U
2012-01-21
We report protein-protein structure factors of aqueous lysozyme solutions at different pH and ionic strengths, as determined by small-angle neutron scattering experiments. The observed upturn of the structure factor at small wavevectors, as the pH increases, marks a crossover between two different regimes, one dominated by repulsive forces, and another one where attractive interactions become prominent, with the ensuing development of enhanced density fluctuations. In order to rationalize such experimental outcome from a microscopic viewpoint, we have carried out extensive simulations of different coarse-grained models. We have first studied a model in which macromolecules are described as soft spheres interacting through an attractive r(-6) potential, plus embedded pH-dependent discrete charges; we show that the uprise undergone by the structure factor is qualitatively predicted. We have then studied a Derjaguin-Landau-Verwey-Overbeek (DLVO) model, in which only central interactions are advocated; we demonstrate that this model leads to a protein-rich/protein-poor coexistence curve that agrees quite well with the experimental counterpart; experimental correlations are instead reproduced only at low pH and ionic strengths. We have finally investigated a third, "mixed" model in which the central attractive term of the DLVO potential is imported within the distributed-charge approach; it turns out that the different balance of interactions, with a much shorter-range attractive contribution, leads in this latter case to an improved agreement with the experimental crossover. We discuss the relationship between experimental correlations, phase coexistence, and features of effective interactions, as well as possible paths toward a quantitative prediction of structural properties of real lysozyme solutions. © 2012 American Institute of Physics
He, Lin; Liu, Fei-Fei; Zhao, Mengyao; Qi, Zhen; Sun, Xuefei; Afzal, Muhammad Zaheer; Sun, Xiaomin; Li, Yanhui; Hao, Jingcheng; Wang, Shuguang
2018-04-01
Understanding the interactions between graphene nanomaterials (GNMs) and antibiotics in aqueous solution is critical to both the engineering applications of GNMs and the assessment of their potential impact on the fate and transport of antibiotics in the aquatic environment. In this study, adsorption of one common antibiotic, tetracycline, by graphene oxide (GO) and reduced graphene oxide (RGO) was examined with multi-walled carbon nanotubes (MWCNTs) and graphite as comparison. The results showed that the tetracycline adsorption capacity by the four selected carbonaceous materials on the unit mass basis followed an order of GO>RGO>MWCNTs>graphite. Upon normalization by surface area, graphite, RGO and MWCNTs had almost the same high tetracycline adsorption affinity while GO exhibited the lowest. We proposed π-electron-property dependent interaction mechanisms to explain the observed different adsorption behaviors. Density functional theory (DFT) calculations suggested that the oxygen-containing functional groups on GO surface reduced its π-electron-donating ability, and thus decreased the π-based interactions between tetracycline and GO surface. Comparison of adsorption efficiency at different pH indicated that electrostatic interaction also played an important role in tetracycline-GO interactions. Site energy analysis confirmed a highly heterogeneous distribution of the binding sites and strong tetracycline binding affinity of GO surface. Copyright © 2017. Published by Elsevier B.V.
On the role of specific interactions in the diffusion of nanoparticles in aqueous polymer solutions.
Mun, Ellina A; Hannell, Claire; Rogers, Sarah E; Hole, Patrick; Williams, Adrian C; Khutoryanskiy, Vitaliy V
2014-01-14
Understanding nanoparticle diffusion within non-Newtonian biological and synthetic fluids is essential in designing novel formulations (e.g., nanomedicines for drug delivery, shampoos, lotions, coatings, paints, etc.), but is presently poorly defined. This study reports the diffusion of thiolated and PEGylated silica nanoparticles, characterized by small-angle neutron scattering, in solutions of various water-soluble polymers such as poly(acrylic acid) (PAA), poly(N-vinylpyrrolidone) (PVP), poly(ethylene oxide) (PEO), and hydroxyethylcellulose (HEC) probed using NanoSight nanoparticle tracking analysis. Results show that the diffusivity of nanoparticles is affected by their dimensions, medium viscosity, and, in particular, the specific interactions between nanoparticles and the macromolecules in solution; strong attractive interactions such as hydrogen bonding hamper diffusion. The water-soluble polymers retarded the diffusion of thiolated particles in the order PEO > PVP > PAA > HEC whereas for PEGylated silica particles retardation followed the order PAA > PVP = HEC > PEO. In the absence of specific interactions with the medium, PEGylated nanoparticles exhibit enhanced mobility compared to their thiolated counterparts despite some increase in their dimensions.
Interaction Between Cyanine Dye IR-783 and Polystyrene Nanoparticles in Solution.
Zhang, Yunzhi; Xu, Hui; Casabianca, Leah B
2018-05-17
The interactions between small molecule drugs or dyes and nanoparticles are important to the use of nanoparticles in medicine. Noncovalent adsorption of dyes on nanoparticle surfaces is also important to the development of nanoparticle dual-use imaging contrast agents. In the present work, solution-state NMR is used to examine the noncovalent interaction between a near-infrared cyanine dye and the surface of polystyrene nanoparticles in solution. Using 1D proton NMR, we can approximate the number of dye molecules that associate with each nanoparticle for different sized nanoparticles. Saturation-Transfer Difference (STD)-NMR was also used to show that protons near the positively-charged nitrogen in the dye are more strongly associated with the negatively-charged nanoparticle surface than protons near the negatively-charged sulfate groups of the dye. The methods described here can be used to study similar drug or dye molecules interacting with the surface of organic nanoparticles. This article is protected by copyright. All rights reserved.
Caffeine and sugars interact in aqueous solutions: a simulation and NMR study.
Tavagnacco, Letizia; Engström, Olof; Schnupf, Udo; Saboungi, Marie-Louise; Himmel, Michael; Widmalm, Göran; Cesàro, Attilio; Brady, John W
2012-09-27
Molecular dynamics simulations were carried out on several systems of caffeine interacting with simple sugars. These included a single caffeine molecule in a 3 m solution of α-D-glucopyranose, at a caffeine concentration of 0.083 m, a single caffeine in a 3 m solution of β-D-glucopyranose, and a single caffeine molecule in a 1.08 m solution of sucrose (table sugar). Parallel nuclear magnetic resonance titration experiments were carried out on the same solutions under similar conditions. Consistent with previous thermodynamic experiments, the sugars were found to have an affinity for the caffeine molecules in both the simulations and experiments, and the binding in these complexes occurs by face-to-face stacking of the hydrophobic triad of protons of the pyranose rings against the caffeine face, rather than by hydrogen bonding. For the disaccharide, the binding occurs via stacking of the glucose ring against the caffeine, with a lesser affinity for the fructose observed. These findings are consistent with the association being driven by hydrophobic hydration and are similar to the previously observed binding of glucose rings to various other planar molecules, including indole, serotonin, and phenol.
Directory of Open Access Journals (Sweden)
Hanson Huang
1996-01-01
Full Text Available A detailed solution to the transient interaction of plane acoustic waves with a spherical elastic shell was obtained more than a quarter of a century ago based on the classical separation of variables, series expansion, and Laplace transform techniques. An eight-term summation of the time history series was sufficient for the convergence of the shell deflection and strain, and to a lesser degree, the shell velocity. Since then, the results have been used routinely for validation of solution techniques and computer methods for the evaluation of underwater explosion response of submerged structures. By utilizing modern algorithms and exploiting recent advances of computer capacities and floating point mathematics, sufficient terms of the inverse Laplace transform series solution can now be accurately computed. Together with the application of the Cesaro summation using up to 70 terms of the series, two primary deficiencies of the previous solution are now remedied: meaningful time histories of higher time derivative data such as acceleration and pressure are now generated using a sufficient number of terms in the series; and uniform convergence around the discontinuous step wave front is now obtained, completely eradicating spurious oscillations due to the Gibbs' phenomenon. New results of time histories of response items of interest are presented.
Xie, Lei; Wang, Jingyi; Yuan, Duowei; Shi, Chen; Cui, Xin; Zhang, Hao; Liu, Qi; Liu, Qingxia; Zeng, Hongbo
2017-03-07
The surface characteristics of molybdenite (MoS 2 ) such as wettability and surface interactions have attracted much research interest in a wide range of engineering applications, such as froth flotation. In this work, a bubble probe atomic force microscope (AFM) technique was employed to directly measure the interaction forces between an air bubble and molybdenite mineral surface before/after polymer (i.e., guar gum) adsorption treatment. The AFM imaging showed that the polymer coverage on the surface of molybdenite could achieve ∼5.6, ∼44.5, and ∼100% after conditioning in 1, 5, and 10 ppm polymer solution, respectively, which coincided with the polymer coverage results based on contact angle measurements. The electrolyte concentration and surface treatment by polymer adsorption were found to significantly affect bubble-mineral interaction and attachment. The experimental force results on bubble-molybdenite (without polymer treatment) agreed well with the calculations using a theoretical model based on the Reynolds lubrication theory and augmented Young-Laplace equation including the effect of disjoining pressure. The overall surface repulsion was enhanced when the NaCl concentration decreased from 100 to 1 mM, which inhibited the bubble-molybdenite attachment. After conditioning the molybdenite surface in 1 ppm polymer solution, it was more difficult for air bubbles to attach to the molybdenite surface due to the weakened hydrophobic interaction with a shorter decay length. Increasing the polymer concentration to 5 ppm effectively inhibited bubble attachment on mineral surface, which was mainly due to the much reduced hydrophobic interaction as well as the additional steric repulsion between the extended polymer chains and bubble surface. The results provide quantitative information on the interaction mechanism between air bubbles and molybdenite mineral surfaces on the nanoscale, with useful implications for the development of effective polymer
On the solution of the equations for nonlinear interaction of three damped waves
International Nuclear Information System (INIS)
1976-01-01
Three-wave interactions are analyzed in a coherent wave description assuming different linear damping (or growth) of the individual waves. It is demonstrated that when two of the coefficients of dissipation are equal, the set of equations can be reduced to a single equivalent equation, which in the nonlinearly unstable case, where one wave is undamped, asymptotically takes the form of an equation defining the third Painleve transcendent. It is then possible to find an asymptotic expansion near the time of explosion. This solution is of principal interest since it indicates that the solution of the general three-wave system, where the waves undergo different individual dissipations, belongs to a higher class of functions, which reduces to Jacobian elliptic functions only in the case where all waves suffer the same damping [fr
International Nuclear Information System (INIS)
Rivera, R.; Villarroel, D.
2002-01-01
A family of solutions of the Lorentz-Dirac equation is constructed. It consists in the motion of two charges e 1 and e 2 of masses m 1 and m 2 in two coplanar and concentric circles of radii a and b. The charges rotate with constant angular velocity, and have an angular separation ψ. The radiation reaction forces and the retarded interactions between the charges are taken into account. The external electromagnetic field that allows the motion consists of a tangential time-independent electric field that takes a fixed value on each orbit, and a homogeneous time-independent magnetic field perpendicular to the plane of the motion. For all the solutions energy conservation is rigorously demonstrated by evaluating the energy radiated, with independence of the equation of motion, through the calculation of the instantaneous energy flux across a sphere of an infinitely large radius
International Nuclear Information System (INIS)
Verissimo, Luis M.P.; Gomes, Joselaine C.S.; Romero, Carmen; Esteso, Miguel A.; Sobral, Abilio J.F.N.; Ribeiro, Ana C.F.
2013-01-01
Highlights: ► Diffusion coefficients of aqueous systems containing lactose and cadmium chloride. ► Influence of the lactose on the diffusion of cadmium chloride. ► Interactions between Cd 2+ and lactose. -- Abstract: Diffusion coefficients of an aqueous system containing cadmium chloride 0.100 mol · dm −3 and lactose at different concentrations at 25 °C have been measured, using a conductimetric cell and an automatic apparatus to follow diffusion. The cell relies on an open-ended capillary method and a conductimetric technique is used to follow the diffusion process by measuring the resistance of a solution inside the capillaries, at recorded times. From these results and by ab initio calculations, it was possible to obtain a better understanding of the effect of lactose on transport of cadmium chloride in aqueous solutions
International Nuclear Information System (INIS)
Gray, L.W.
1977-03-01
Hydrazine and ferrous sulfamate are used as reductants in a variety of nuclear fuel processing solutions. An oxidant, normally sodium nitrite, must frequently be added to these nitric acid solutions before additional processing can proceed. The interactions of these four chemicals have been studied under a wide variety of conditions using a 2/sup p/ factorial experimental design to determine relative reaction rates for desired reactions and side reactions. Evidence for a hydrazine-stabilized, sulfamic acid--nitrous acid intermediate was obtained; this intermediate can hydrolyze to ammonia or decompose to nitrogen. The oxidation of Fe 2+ by NO 2 - was shown to proceed at about the same rate as the scavenging of NO 2 - by sulfamic acid. Various side reactions are discussed
Results and preliminary analysis of critical experiments with interacting slab solution tanks
International Nuclear Information System (INIS)
Gurin, Victor N.; Ryazanov, Boris G.; Sviridov, Victor I.
2003-01-01
The paper presents the main results of several sets of critical experiments with two interacting similar slab tanks filled with aqueous solution of uranyl nitrate with uranium of 90% enrichment. These experiments were carried out at the RF-GS facility, Obninsk, Russia. Tanks with the thickness of 15 cm, width of 100 cm and height of 120 cm were used in these experiments. The experiments were conducted with partitions made of concrete, brick, polyethylene, cadmium, borated polyethylene. Consideration was given to the dependence of critical volume in each tank on the distance between the tanks and on the partition thickness. The tanks were filled with solutions of highly enriched uranium with its concentrations of 75 g/L and 250 g/L. Critical experiments were analysed with the MCNP 4A code based on the Monte-Carlo method and with the ENDF/B-V library. (author)
Weakly hydrated surfaces and the binding interactions of small biological solutes.
Brady, John W; Tavagnacco, Letizia; Ehrlich, Laurent; Chen, Mo; Schnupf, Udo; Himmel, Michael E; Saboungi, Marie-Louise; Cesàro, Attilio
2012-04-01
Extended planar hydrophobic surfaces, such as are found in the side chains of the amino acids histidine, phenylalanine, tyrosine, and tryptophan, exhibit an affinity for the weakly hydrated faces of glucopyranose. In addition, molecular species such as these, including indole, caffeine, and imidazole, exhibit a weak tendency to pair together by hydrophobic stacking in aqueous solution. These interactions can be partially understood in terms of recent models for the hydration of extended hydrophobic faces and should provide insight into the architecture of sugar-binding sites in proteins.
Covariant interactions of two spinless particles: all local solutions of the angular condition
International Nuclear Information System (INIS)
Leutwyler, H.; Stern, J.
1977-06-01
The solutions of the algebraic problem posed by covariant Hamiltonian quantum mechanics are discussed. If, in the transverse relative coordinates, the mass and spin operators are differential operators of at most second order, the system is shown to be described by a manifestly covariant wave equation supplemented with a covariant constraint. If, in addition, one requires the wave equation and the constraint to be local in the coordinates of both particles, the freedom left in the interaction reduces to four constants. The resulting class of systems represents a generalization of the relativistic oscillator of Feynman, Kislinger and Ravndal
DEFF Research Database (Denmark)
Boutrup Stephansen, Karen; García-Díaz, María; Jessen, Flemming
2016-01-01
, and drug delivery. In the present study, we present a systematic investigation of how surfactants and proteins, as physiologically relevant components, interact with insulin-loaded fish sarcoplasmic protein (FSP) electrospun fibers (FSP-Ins fibers) in solution and thereby affect fiber properties...... such as accessible surface hydrophilicity, physical stability, and release characteristics of an encapsulated drug. Interactions between insulin-loaded protein fibers and five anionic surfactants (sodium taurocholate, sodium taurodeoxycholate, sodium glycocholate, sodium glycodeoxycholate, and sodium dodecyl sulfate......), a cationic surfactant (benzalkonium chloride), and a neutral surfactant (Triton X-100) were studied. The anionic surfactants increased the insulin release in a concentration-dependent manner, whereas the neutral surfactant had no significant effect on the release. Interestingly, only minute amounts...
van Dam, Edwin R.; Koolen, Jack H.; Tanaka, Hajime
2016-01-01
This is a survey of distance-regular graphs. We present an introduction to distance-regular graphs for the reader who is unfamiliar with the subject, and then give an overview of some developments in the area of distance-regular graphs since the monograph 'BCN'[Brouwer, A.E., Cohen, A.M., Neumaier,
Nijholt, Antinus
1980-01-01
Culik II and Cogen introduced the class of LR-regular grammars, an extension of the LR(k) grammars. In this paper we consider an analogous extension of the LL(k) grammars called the LL-regular grammars. The relation of this class of grammars to other classes of grammars will be shown. Any LL-regular
International Nuclear Information System (INIS)
Danilov, V.P.; Krasnobaeva, O.N.; Nosova, T.A.
1993-01-01
With the aim of developing a new technique for HTSC oxides synthesis on the base of combined sedimentation of hydroxy salts and their heat treatment is studied interaction of bismuth, strontium, calcium, copper and lead nitrates with alkali solution of sodium oxalate. Conditions for total sedimentation of all five metals from the solution are found. The phase composition of interaction products is determined. It is established that they are high-dispersed homogeneous mixture of three phases of variable composition: twin hydroxalate of copper-bismuth, lead hydroxalate and twin oxalate of strontium-calcium. After heat treatment of the phases are obtained the HTSC oxides
Regular Expression Pocket Reference
Stubblebine, Tony
2007-01-01
This handy little book offers programmers a complete overview of the syntax and semantics of regular expressions that are at the heart of every text-processing application. Ideal as a quick reference, Regular Expression Pocket Reference covers the regular expression APIs for Perl 5.8, Ruby (including some upcoming 1.9 features), Java, PHP, .NET and C#, Python, vi, JavaScript, and the PCRE regular expression libraries. This concise and easy-to-use reference puts a very powerful tool for manipulating text and data right at your fingertips. Composed of a mixture of symbols and text, regular exp
Vector boson star solutions with a quartic order self-interaction
Minamitsuji, Masato
2018-05-01
We investigate boson star (BS) solutions in the Einstein-Proca theory with the quartic order self-interaction of the vector field λ (AμA¯ μ)2/4 and the mass term μ A¯ μAμ/2 , where Aμ is the complex vector field and A¯μ is the complex conjugate of Aμ, and λ and μ are the coupling constant and the mass of the vector field, respectively. The vector BSs are characterized by the two conserved quantities, the Arnowitt-Deser-Misner (ADM) mass and the Noether charge associated with the global U (1 ) symmetry. We show that in comparison with the case without the self-interaction λ =0 , the maximal ADM mass and Noether charge increase for λ >0 and decrease for λ vector field above which there is no vector BS solution, and for λ >0 it can be expressed by the simple analytic expression. For a sufficiently large positive coupling Λ ≔Mpl2λ /(8 π μ2)≫1 , the maximal ADM mass and Noether charge of the vector BSs are obtained from the critical central amplitude and of O [√{λ }Mpl3/μ2ln (λ Mpl2/μ2)] , which is different from that of the scalar BSs, O (√{λϕ }Mpl3/μϕ2) , where λϕ and μϕ are the coupling constant and the mass of the complex scalar field.
Friction of N-bead macromolecules in solution: Effects of the bead-solvent interaction
International Nuclear Information System (INIS)
Uvarov, Alexander; Fritzsche, Stephan
2006-01-01
The role of the bead-solvent interaction has been studied for its influence on the dynamics of an N-bead macromolecule which is immersed into a solution. Using a Fokker-Planck equation for the phase-space distribution function of the macromolecule, we show that all the effects of the solution can be treated entirely in terms of the friction tensors which are assigned to each pair of interacting beads in the chain. For the high-density as well as for the critical solvent, the properties of these tensors are discussed in detail and are calculated by using several (realistic) choices of the bead-solvent potential. From the friction tensors, moreover, an expression for the center-of-mass friction coefficient of a (N-bead) chain macromolecule is derived. Numerical data for this coefficient for 'truncated' Lennard-Jones bead-solvent potential are compared with results from molecular dynamic simulations and from the phenomenological theoretical data as found in the literature
International Nuclear Information System (INIS)
Lilja, Christina; Betova, Iva; Bojinov, Martin
2016-01-01
In some countries, spent nuclear fuel is planned to be encapsulated in canisters with a copper shell for corrosion protection, for further disposal in geologic repositories. The possibilities for corrosion after oxygen depletion must be evaluated, even if copper is considered to be immune in oxygen-free water. To follow the interaction of copper with deoxygenated aqueous solution, open-circuit potentiometric and electrochemical impedance measurements have been coupled to in-situ detection of cupric ion, dissolved molecular hydrogen and oxygen concentrations using electrochemical sensors. A kinetic model that considers the production of hydrogen as a catalytic process, the rate of which is proportional to the surface coverage of an intermediate species formed during interaction between copper and the solution is used to interpret the results. Kinetic parameters are estimated by a simultaneous fit of the experimental impedance spectra, the open circuit potential and cupric ion concentration as depending on temperature (22–70 °C) and exposure time (up to 720 h) to the model equations. Using the obtained values and a balance equation of hydrogen production on copper and its diffusion out of the cell through its walls, the kinetic parameters of this process are estimated by fitting dissolved molecular hydrogen concentration vs. time data at the three temperatures.
Interaction between blood-brain barrier and glymphatic system in solute clearance.
Verheggen, I C M; Van Boxtel, M P J; Verhey, F R J; Jansen, J F A; Backes, W H
2018-03-30
Neurovascular pathology concurs with protein accumulation, as the brain vasculature is important for waste clearance. Interstitial solutes, such as amyloid-β, were previously thought to be primarily cleared from the brain by blood-brain barrier transport. Recently, the glymphatic system was discovered, in which cerebrospinal fluid is exchanged with interstitial fluid, facilitated by the aquaporin-4 water channels on the astroglial endfeet. Glymphatic flow can clear solutes from the interstitial space. Blood-brain barrier transport and glymphatic clearance likely serve complementary roles with partially overlapping mechanisms providing a well-conditioned neuronal environment. Disruption of these mechanisms can lead to protein accumulation and may initiate neurodegenerative disorders, for instance amyloid-β accumulation and Alzheimer's disease. Although both mechanisms seem to have a similar purpose, their interaction has not been clearly discussed previously. This review focusses on this interaction in healthy and pathological conditions. Future health initiatives improving waste clearance might delay or even prevent onset of neurodegenerative disorders. Defining glymphatic flow kinetics using imaging may become an alternative way to identify those at risk of Alzheimer's disease. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.
Solution NMR study of the yeast cytochrome c peroxidase: cytochrome c interaction
Energy Technology Data Exchange (ETDEWEB)
Volkov, Alexander N., E-mail: ovolkov@vub.ac.be; Nuland, Nico A. J. van [Vrije Universiteit Brussel, Jean Jeener NMR Centre, Structural Biology Brussels (Belgium)
2013-07-15
Here we present a solution NMR study of the complex between yeast cytochrome c (Cc) and cytochrome c peroxidase (CcP), a paradigm for understanding the biological electron transfer. Performed for the first time, the CcP-observed heteronuclear NMR experiments were used to probe the Cc binding in solution. Combining the Cc- and CcP-detected experiments, the binding interface on both proteins was mapped out, confirming that the X-ray structure of the complex is maintained in solution. Using NMR titrations and chemical shift perturbation analysis, we show that the interaction is independent of the CcP spin-state and is only weakly affected by the Cc redox state. Based on these findings, we argue that the complex of the ferrous Cc and the cyanide-bound CcP is a good mimic of the catalytically-active Cc-CcP compound I species. Finally, no chemical shift perturbations due to the Cc binding at the low-affinity CcP site were observed at low ionic strength. We discuss possible reasons for the absence of the effects and outline future research directions.
Energy Technology Data Exchange (ETDEWEB)
Mutz, M. [University of Tennessee, Department of Chemistry (United States); Eastwood, Eric [Honeywell Kansas City Plant (United States); Lee, Mark E. [University of Missouri (United States); Bowen, Daniel E. [Honeywell Kansas City Plant (United States); Dadmun, M. D., E-mail: dad@utk.edu [University of Tennessee, Department of Chemistry (United States)
2012-11-15
The solubility of boron containing nanoparticles in a variety of solvents is quantified using static light scattering in conjunction with refractometry. Four polyhedral boranes were tested in this work, using refractometry to obtain dn/dc, while static light scattering quantifies A{sub 2}. A{sub 2} obtained from these measurements was then used to calculate {chi}, the solute-solvent interaction parameter, and the Hildebrand solubility parameter, {delta}, which provides a quantifiable method to identify good solvents. Of the nanoparticles studied, 1,3-di-o-carboranylpropane is thermodynamically stable in toluene, with a {chi} less than 0.5, a solubility limit of 2.47 mg/mL, and all solutions remaining clear with no visible particle settling. For all of the particles tested, there was good correlation between the physical observations of the solutions, {chi}, and {delta}. For instance, lower values of {chi} correspond to a smaller radius of gyration (R{sub g}). A list of suitable solvents based on {delta} is also presented.
Siejak, Przemysław; Frackowiak, Danuta
2007-09-25
Changes in the yield of the fluorescence emitted by pigments of photosynthetic organisms could be used for the establishment of the presence of some toxic substances. The presence of colloidal metals can be indicated by enhancement of pigments' emission as a result of plasmons generation. The spectra of the pigments of cyanobacterium Synechocystis located in the bacterium fragments and in solutions with and without colloidal silver additions have been measured. The quantum yield of the pigments' fluorescence in solution has been observed to increase at some wavelength of excitation, while the fluorescence of the pigments in the bacteria fragments has been only quenched as a consequence of interactions with colloidal silver particles. Close contact between pigment molecules located in bacteria fragments and silver particles is probably not possible. We plan in future to investigate the influence of other, more typical metal pollutants of water, using similar spectral methods and several other photosynthetic bacteria pigments, in solution, in cell fragments and in the whole bacteria organisms.
International Nuclear Information System (INIS)
Nain, Anil Kumar; Pal, Renu; Neetu
2013-01-01
Highlights: • The study reports density, ultrasonic speed and viscosity data of l-threonine in aqueous-sucrose solutions. • The study elucidates interactions of l-threonine with sucrose in aqueous media. • Provides data to estimate physicochemical properties of proteins in these media. • Correlates physicochemical properties of l-threonine with its behaviour in aqueous-sucrose solutions. -- Abstract: Densities, ρ of solutions of l-threonine in aqueous-sucrose solvents 5%, 10%, 15%, and 20% of sucrose, w/w in water at T = (293.15, 298.15, 303.15, 308.15, 313.15, and 318.15) K; and ultrasonic speeds, u and viscosities, η of these solutions at 298.15, 303.15, 308.15, 313.15, and 318.15 K were measured at atmospheric pressure. From these experimental results, the apparent molar volume, V ϕ , limiting apparent molar volume, V ϕ ∘ and the slope, S v , apparent molar compressibility, K s,ϕ , limiting apparent molar compressibility, K s,ϕ ∘ and the slope, S k , transfer volume, V ϕ,tr ∘ , transfer compressibility, K s,ϕ,tr ∘ , limiting apparent molar expansivity, E ϕ ∘ , Hepler’s constant, (∂ 2 V ϕ ∘ /dT 2 ), Falkenhagen coefficient, A, Jones–Dole coefficient, B and hydration number, n H have been calculated. The results have been interpreted in terms of solute–solvent and solute–solute interactions in these systems. The Gibbs energies of activation of viscous flow per mole of solvent, Δμ 1 ∘number sign and per mole of solute, Δμ 2 ∘number sign were also calculated and discussed in terms of transition state theory. It has been observed that there exist strong solute–solvent interactions in these systems and these interactions increase with increase in sucrose concentration in solution
Interaction of radiation-generated radicals with myoglobin in aqueous solution
International Nuclear Information System (INIS)
Whitburn, K.D.; Hoffman, M.Z.
1984-01-01
The interaction of radiation-generated OH/H with oxymyoglobin (MbO 2 ) has been studied in the presence of catalase at pH 7.3 over the range of 5 to 510 μM O 2 . The conversion of MbO 2 to heme-modified products has been examined under conditions where depletion of O 2 in irradiated solutions both can and cannot be compensated by O 2 -transfer across the solution phase boundary. In the theoretical limit of [O 2 ] -> 0 in bulk solution, MbO 2 is converted stoichiometrically to ferri- and ferromyoglobin with G(-MbO 2 ) approx.= 6.0, G(ferroMb) approx.3.0, and G(ferriMb) approx.= 3.0. An increase in [O 2 ] in bulk solution beyond the zero-limit progressively suppresses the conversion of MbO 2 to the heme-modified derivatives. At [O 2 ] >300 μM, an O 2 -independent path of ferriMb formation with G approx.= 0.6 is evident. Two sources of ferriMb induced by OH/H are proposed: an O 2 -independent path involving direct oxidative attack of OH at the oxyferroheme, and O 2 -dependent paths of production of ferriMb and ferroMb involving the mediation of O 2 -scavengeable secondary hemeprotein radicals. It is suggested that the modifications of the heme group in the absence of O 2 are accompanied by redox modifications on the globin moiety. (author)
Directory of Open Access Journals (Sweden)
Alice de Souza Ramos
2008-08-01
Full Text Available A presente pesquisa teve como objetivo conhecer como ocorre o processo de inclusão de crianças com necessidades especiais no Ensino Fundamental, como acontece a comunicação entre escolas de educação especial e regular, bem como a atuação dos inúmeros profissionais envolvidos, enfocando o papel do fonoaudiólogo. Como metodologia, realizou-se um delineamento descritivo e analítico, por meio de inquérito, aplicados em seis Escolas de Educação Especial e seis Escolas de Ensino Regular da Rede Pública Municipal de Belo Horizonte. Participaram do estudo 6 coordenadores e 42 professores de escola regular, nove coordenadores e 61 professores de escola especial, totalizando 118 sujeitos pesquisados. Os questionários abordaram aspectos relacionados à gestão da escola, à formação docente, ao perfil dos alunos, profissionais atuantes no processo educacional, além de formas de contato entre instituições de serviço de Saúde e Educação. Na análise dos resultados, dentre outras questões, foi observada grande demanda para serviço fonoaudiológico, ainda pouco presente na área educacional. A comunicação entre os dois tipos de escola não acontece em todas as instituições pesquisadas. Ambas possuem conhecimento restrito da fonoaudiologia, principalmente as escolas regulares. Percebeu-se a falta de investimento para aperfeiçoamento pessoal dos professores, bem como para orientação aos pais acerca do processo de inclusão. Concluímos que o campo da fonoaudiologia no processo de inclusão mostra-se extenso e aberto. Sua atuação na promoção da saúde em âmbito escolar depende diretamente da interdisciplinaridade entre serviços da área da Educação e da Saúde, além da parceria entre fonoaudiólogos, educadores e pais.This research aimed to investigate the inclusion process of children with special needs in Primary Schools, interaction among regular schools and special education centers, as well as the role of the many
Regularized Regression and Density Estimation based on Optimal Transport
Burger, M.; Franek, M.; Schonlieb, C.-B.
2012-01-01
for estimating densities and for preserving edges in the case of total variation regularization. In order to compute solutions of the variational problems, a regularized optimal transport problem needs to be solved, for which we discuss several formulations
Energy Technology Data Exchange (ETDEWEB)
Berryman, Mr. Orion B. [University of Oregon; Sather, Mr. Aaron C [University of Oregon; Hay, Benjamin [ORNL; Meisner, Mr. Jeffrey S. [University of Oregon; Johnson, Prof. Darren W. [University of Oregon
2008-01-01
A series of tripodal receptors preorganize electron-deficient aromatic rings to bind halides in organic solvents using weak sigma anion-to-arene interactions or C-H---X- hydrogen bonds. 1H NMR spectroscopy proves to be a powerful technique for quantifying binding in solution, and determining the interaction motifs, even in cases of weak binding.
Regularization by External Variables
DEFF Research Database (Denmark)
Bossolini, Elena; Edwards, R.; Glendinning, P. A.
2016-01-01
Regularization was a big topic at the 2016 CRM Intensive Research Program on Advances in Nonsmooth Dynamics. There are many open questions concerning well known kinds of regularization (e.g., by smoothing or hysteresis). Here, we propose a framework for an alternative and important kind of regula......Regularization was a big topic at the 2016 CRM Intensive Research Program on Advances in Nonsmooth Dynamics. There are many open questions concerning well known kinds of regularization (e.g., by smoothing or hysteresis). Here, we propose a framework for an alternative and important kind...
Goyvaerts, Jan
2009-01-01
This cookbook provides more than 100 recipes to help you crunch data and manipulate text with regular expressions. Every programmer can find uses for regular expressions, but their power doesn't come worry-free. Even seasoned users often suffer from poor performance, false positives, false negatives, or perplexing bugs. Regular Expressions Cookbook offers step-by-step instructions for some of the most common tasks involving this tool, with recipes for C#, Java, JavaScript, Perl, PHP, Python, Ruby, and VB.NET. With this book, you will: Understand the basics of regular expressions through a
A Boundary Element Solution to the Problem of Interacting AC Fields in Parallel Conductors
Directory of Open Access Journals (Sweden)
Einar M. Rønquist
1984-04-01
Full Text Available The ac fields in electrically insulated conductors will interact through the surrounding electromagnetic fields. The pertinent field equations reduce to the Helmholtz equation inside each conductor (interior problem, and to the Laplace equation outside the conductors (exterior problem. These equations are transformed to integral equations, with the magnetic vector potential and its normal derivative on the boundaries as unknowns. The integral equations are then approximated by sets of algebraic equations. The interior problem involves only unknowns on the boundary of each conductor, while the exterior problem couples unknowns from several conductors. The interior and the exterior problem are coupled through the field continuity conditions. The full set of equations is solved by standard Gaussian elimination. We also show how the total current and the dissipated power within each conductor can be expressed as boundary integrals. Finally, computational results for a sample problem are compared with a finite difference solution.
Exact solution of two interacting run-and-tumble random walkers with finite tumble duration
International Nuclear Information System (INIS)
Slowman, A B; Evans, M R; Blythe, R A
2017-01-01
We study a model of interacting run-and-tumble random walkers operating under mutual hardcore exclusion on a one-dimensional lattice with periodic boundary conditions. We incorporate a finite, poisson-distributed, tumble duration so that a particle remains stationary whilst tumbling, thus generalising the persistent random walker model. We present the exact solution for the nonequilibrium stationary state of this system in the case of two random walkers. We find this to be characterised by two lengthscales, one arising from the jamming of approaching particles, and the other from one particle moving when the other is tumbling. The first of these lengthscales vanishes in a scaling limit where the continuous-space dynamics is recovered whilst the second remains finite. Thus the nonequilibrium stationary state reveals a rich structure of attractive, jammed and extended pieces. (paper)
Adaptive solution of some steady-state fluid-structure interaction problems
International Nuclear Information System (INIS)
Etienne, S.; Pelletier, D.
2003-01-01
This paper presents a general integrated and coupled formulation for modeling the steady-state interaction of a viscous incompressible flow with an elastic structure undergoing large displacements (geometric non-linearities). This constitutes an initial step towards developing a sensitivity analysis formulation for this class of problems. The formulation uses velocity and pressures as unknowns in a flow domain and displacements in the structural components. An interface formulation is presented that leads to clear and simple finite element implementation of the equilibrium conditions at the fluid-solid interface. Issues of error estimation and mesh adaptation are discussed. The adaptive formulation is verified on a problem with a closed form solution. It is then applied to a sample case for which the structure undergoes large displacements induced by the flow. (author)
International Nuclear Information System (INIS)
Obregon, Octavio; Quevedo, Hernando; Ryan, Michael P.
2004-01-01
We construct a family of time and angular dependent, regular S-brane solutions which corresponds to a simple analytical continuation of the Zipoy-Voorhees 4-dimensional vacuum spacetime. The solutions are asymptotically flat and turn out to be free of singularities without requiring a twist in space. They can be considered as the simplest non-singular generalization of the singular S0-brane solution. We analyze the properties of a representative of this family of solutions and show that it resembles to some extent the asymptotic properties of the regular Kerr S-brane. The R-symmetry corresponds, however, to the general lorentzian symmetry. Several generalizations of this regular solution are derived which include a charged S-brane and an additional dilatonic field. (author)
Energy Technology Data Exchange (ETDEWEB)
Nourtier-Mazauric, E.
2003-03-15
This thesis presents a thermodynamic and kinetic model of interactions between a fluid and ideal solid solutions represented by several end-members. The reaction between a solid solution and the aqueous solution results from the competition between the stoichiometric dissolution of the initial solid solution and the co-precipitation of the least soluble solid solution in the fluid at considered time. This model was implemented in ARCHIMEDE, a computer code of reactive transport in porous media, then applied to various examples. In the case of binary solid solutions, a graphical method allowed to determine the compositions of the precipitating solid solutions, with the aid of the end-member chemical potentials. The obtained program could be used to notably model the diagenesis of clayey or carbonated oil reservoirs, or the ground pollutant dispersion. (author)
Jacob, Sony; Cherian, Prasad K; Ghumman, Waqas S; Das, Mithilesh K
2010-09-01
Patients implanted with left ventricular assist devices (LVAD) may have implantable cardioverter defibrillators (ICD) implanted for sudden cardiac death prevention. This opens the possibility of device-device communication interactions and thus interferences. We present a case of such interaction that led to ICD communication failure following the activation of an LVAD. In this paper, we describe a practical solution to circumvent the communication interference and review the communication links of ICDs and possible mechanisms of ICD-LVAD interactions.
International Nuclear Information System (INIS)
Mutz, M.; Eastwood, Eric; Lee, Mark E.; Bowen, Daniel E.; Dadmun, M. D.
2012-01-01
The solubility of boron containing nanoparticles in a variety of solvents is quantified using static light scattering in conjunction with refractometry. Four polyhedral boranes were tested in this work, using refractometry to obtain dn/dc, while static light scattering quantifies A 2 . A 2 obtained from these measurements was then used to calculate χ, the solute–solvent interaction parameter, and the Hildebrand solubility parameter, δ, which provides a quantifiable method to identify good solvents. Of the nanoparticles studied, 1,3-di-o-carboranylpropane is thermodynamically stable in toluene, with a χ less than 0.5, a solubility limit of 2.47 mg/mL, and all solutions remaining clear with no visible particle settling. For all of the particles tested, there was good correlation between the physical observations of the solutions, χ, and δ. For instance, lower values of χ correspond to a smaller radius of gyration (R g ). A list of suitable solvents based on δ is also presented.
Interaction of radiation-generated radicals with myoglobin in aqueous solution
International Nuclear Information System (INIS)
Whitburn, K.D.; Hoffman, M.Z.
1985-01-01
The γ-radiolysis of aqueous solutions of ferrimyoglobin in the presence of N 2 O at pH 7.3 has been examined as a function of added catalase and oxygen. Changes in the nature of the heme group have been monitored by visible absorption spectrophotometry and analysed quantitatively by a multiple wavelength method based on Beer's Law. Simple chemical analyses have been used to confirm qualitative identification of the product derivatives. As observed previously, the ferriheme is reduced by indirect globin-mediated action initiated by radical OH/H radical. The yield of reduced product decreases as [O 2 ] derived from irradiated water and from protein-mediated processes in oxygenated solution, is eliminated by the presence of catalase. Formation of a hemichrome form of ferrimyoglobin is apparent at higher doses in the presence of O 2 . These results demonstrate that oxygen plays an important role in controlling the nature and extent of redox that manifests ultimately on the heme group of ferrimyoglobin as a result of the initial interaction of radical OH/H radical. (author)
Single-Chain Conformation for Interacting Poly(N-isopropylacrylamide in Aqueous Solution
Directory of Open Access Journals (Sweden)
Boualem Hammouda
2015-04-01
Full Text Available The demixing phase behavior of Poly(N-isopropylacrylamide (PNIPAM aqueous solution is investigated using small-angle neutron scattering. This polymer phase separates upon heating and demixes around 32 °C. The pre-transition temperature range is characterized by two scattering modes; a low-Q (large-scale signal and a high-Q dissolved chains signal. In order to get insight into this pre-transition region, especially the origin of the low-Q (large-scale structure, the zero average contrast method is used in order to isolate single-chain conformations even in the demixing polymers transition region. This method consists of measuring deuterated and non-deuterated polymers dissolved in mixtures of deuterated and non-deuterated water for which the polymer scattering length density matches the solvent scattering length density. A fixed 4% polymer mass fraction is used in a contrast variation series where the d-water/h-water fraction is varied in order to determine the match point. The zero average contrast (match point sample displays pure single-chain scattering with no interchain contributions. Our measurements prove that the large scale structure in this polymer solution is due to a transient polymer network formed through hydrophobic segment-segment interactions. Scattering intensity increases when the temperature gets close to the phase boundary. While the apparent radius of gyration increases substantially at the Lower Critical Solution Temperature (LCST transition due to strong interchain correlation, the single-chain true radius of gyration has been found to decrease slightly with temperature when approaching the transition.
Gulati, Paridhi; Sabillón, Luis; Rose, Devin J
2018-07-01
Previous studies have reported a substantial decline in in vitro digestibility of proso millet protein upon cooking. In this study, several processing techniques and cooking solutions were tested with the objective of preventing the loss in pepsin digestibility. Proso millet flour was subjected to the following processing techniques: high pressure processing (200 and 600 MPa for 5 and 20 min); germination (96 h); fermentation (48 h); roasting (dry heating); autoclaving (121 °C, 3 h), and treatment with transglutaminase (160 mg/g protein, 37 °C, 2 h). To study the interaction of millet proteins with solutes, millet flour was heated with sucrose (3-7 M); NaCl (2-6 M); and CaCl 2 (0.5-3 M). All processing treatments failed to prevent the loss in pepsin digestibility except germination and treatment with transglutaminase, which resulted in 23 and 39% increases in digestibility upon cooking, respectively, when compared with unprocessed cooked flours. Heating in concentrated solutions of sucrose and NaCl were effective in preventing the loss in pepsin digestibility, an effect that was attributed to a reduction in water activity (a w ). CaCl 2 was also successful in preventing the loss in digestibility but its action was similar to chaotrops like urea. Thus, a combination of enzymatic modification and cooking of millet flour with either naturally low a w substances or edible sources of chaotropic ions may be useful in processing of proso millet for development of novel foods without loss in digestibility. However, more research is required to determine optimum processing conditions. Copyright © 2018 Elsevier Ltd. All rights reserved.
Dhanasekaran, Madhumitha; Dhathathreyan, Aruna
2017-08-01
This work examines fibro-proliferation through interaction of myoglobin (Mb), a globular protein with collagen, an extracellular matrix fibrous protein. Designed colloids of Mb at pH 4.5 and 7.5 have been mixed with collagen solution at pH 7.5 and 4.5 in different concentrations altering their surface charges. For the Mb colloids, 100-200nm sizes have been measured from Transmission electron micrographs and zeta sizer. CD spectra shows a shift to beta sheet like structure for the protein in the colloids. Interaction at Mb/Collagen interface studied using Dilational rheology, Quartz crystal microbalance with dissipation and Differential Scanning calorimetry show that the perturbation is not only by the charge compensation arising from the difference in pH of the colloids and collagen, but also by the organized assembly of collagen at that particular pH. Results demonstrate that positive Mb colloids at pH 4.5, having more% of entrained water stabilize the collagen fibrils (pH 7.5) around them. Ensuing dehydration leads to effective cross-linking and inherently anisotropic growth of fibrils/fibres of collagen. In the case of Mb colloids at pH 7.5, the fibril formation seems to supersede the clustering of Mb suggesting that the fibro-proliferation is both pH and hydrophilic-hydrophobic balance dependent at the interface. Copyright © 2017 Elsevier B.V. All rights reserved.
An online interactive geometric database including exact solutions of Einstein's field equations
International Nuclear Information System (INIS)
Ishak, Mustapha; Lake, Kayll
2002-01-01
We describe a new interactive database (GRDB) of geometric objects in the general area of differential geometry. Database objects include, but are not restricted to, exact solutions of Einstein's field equations. GRDB is designed for researchers (and teachers) in applied mathematics, physics and related fields. The flexible search environment allows the database to be useful over a wide spectrum of interests, for example, from practical considerations of neutron star models in astrophysics to abstract space-time classification schemes. The database is built using a modular and object-oriented design and uses several Java technologies (e.g. Applets, Servlets, JDBC). These are platform-independent and well adapted for applications developed for the World Wide Web. GRDB is accompanied by a virtual calculator (GRTensorJ), a graphical user interface to the computer algebra system GRTensorII, used to perform online coordinate, tetrad or basis calculations. The highly interactive nature of GRDB allows systematic internal self-checking and minimization of the required internal records. This new database is now available online at http://grdb.org
Adsorption of Antibiotics on Graphene and Biochar in Aqueous Solutions Induced by π-π Interactions
Peng, Bingquan; Chen, Liang; Que, Chenjing; Yang, Ke; Deng, Fei; Deng, Xiaoyong; Shi, Guosheng; Xu, Gang; Wu, Minghong
2016-08-01
The use of carbon based materials on the removal of antibiotics with high concentrations has been well studied, however the effect of this removal method is not clear on the actual concentration of environments, such as the hospital wastewater, sewage treatment plants and aquaculture wastewater. In this study, experimental studies on the adsorption of 7 antibiotics in environmental concentration of aqueous solutions by carbon based materials have been observed. Three kinds of carbon materials have shown very fast adsorption to antibiotics by liquid chromatography-tandem mass spectrometry (LC-MS-MS) detection, and the highest removal efficiency of antibiotics could reach to 100% within the range of detection limit. Surprisedly, the adsorption rate of graphene with small specific surface area was stronger than other two biochar, and adsorption rate of the two biochar which have approximate specific surface and different carbonization degree, was significantly different. The key point to the present observation were the π-π interactions between aromatic rings on adsorbed substance and carbon based materials by confocal laser scanning microscope observation. Moreover, adsorption energy markedly increased with increasing number of the π rings by using the density functional theory (DFT), showing the particular importance of π-π interactions in the adsorption process.
Solution Structure and Membrane Interaction of the Cytoplasmic Tail of HIV-1 gp41 Protein.
Murphy, R Elliot; Samal, Alexandra B; Vlach, Jiri; Saad, Jamil S
2017-11-07
The cytoplasmic tail of gp41 (gp41CT) remains the last HIV-1 domain with an unknown structure. It plays important roles in HIV-1 replication such as mediating envelope (Env) intracellular trafficking and incorporation into assembling virions, mechanisms of which are poorly understood. Here, we present the solution structure of gp41CT in a micellar environment and characterize its interaction with the membrane. We show that the N-terminal 45 residues are unstructured and not associated with the membrane. However, the C-terminal 105 residues form three membrane-bound amphipathic α helices with distinctive structural features such as variable degree of membrane penetration, hydrophobic and basic surfaces, clusters of aromatic residues, and a network of cation-π interactions. This work fills a major gap by providing the structure of the last segment of HIV-1 Env, which will provide insights into the mechanisms of Gag-mediated Env incorporation as well as the overall Env mobility and conformation on the virion surface. Copyright © 2017 Elsevier Ltd. All rights reserved.
A linear complementarity method for the solution of vertical vehicle-track interaction
Zhang, Jian; Gao, Qiang; Wu, Feng; Zhong, Wan-Xie
2018-02-01
A new method is proposed for the solution of the vertical vehicle-track interaction including a separation between wheel and rail. The vehicle is modelled as a multi-body system using rigid bodies, and the track is treated as a three-layer beam model in which the rail is considered as an Euler-Bernoulli beam and both the sleepers and the ballast are represented by lumped masses. A linear complementarity formulation is directly established using a combination of the wheel-rail normal contact condition and the generalised-α method. This linear complementarity problem is solved using the Lemke algorithm, and the wheel-rail contact force can be obtained. Then the dynamic responses of the vehicle and the track are solved without iteration based on the generalised-α method. The same equations of motion for the vehicle and track are adopted at the different wheel-rail contact situations. This method can remove some restrictions, that is, time-dependent mass, damping and stiffness matrices of the coupled system, multiple equations of motion for the different contact situations and the effect of the contact stiffness. Numerical results demonstrate that the proposed method is effective for simulating the vehicle-track interaction including a separation between wheel and rail.
Regularities of Multifractal Measures
Indian Academy of Sciences (India)
First, we prove the decomposition theorem for the regularities of multifractal Hausdorff measure and packing measure in R R d . This decomposition theorem enables us to split a set into regular and irregular parts, so that we can analyze each separately, and recombine them without affecting density properties. Next, we ...
Stochastic analytic regularization
International Nuclear Information System (INIS)
Alfaro, J.
1984-07-01
Stochastic regularization is reexamined, pointing out a restriction on its use due to a new type of divergence which is not present in the unregulated theory. Furthermore, we introduce a new form of stochastic regularization which permits the use of a minimal subtraction scheme to define the renormalized Green functions. (author)
Directory of Open Access Journals (Sweden)
Konczak L
2016-11-01
Full Text Available Lukasz Konczak,1 Jolanta Narkiewicz-Michalek,2 Giorgia Pastorin,3 Tomasz Panczyk1 1Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Cracow, 2Department of Chemistry, Maria Curie-Sklodowska University, Lublin, Poland; 3Department of Pharmacy, National University of Singapore, Singapore Abstract: This work deals with the role of intermolecular interactions in the stability of a carbon nanotube (CNT capped by functionalized gold nanoparticles (AuNPs. The importance of such a system is due to its potential application as a pH-controlled drug carrier. Our preliminary experimental studies showed that fabrication of such a nanobottle/nanocontainer is feasible and it is possible to encapsulate the anticancer drug cisplatin inside the inner space of a CNT and seal its ends by functionalized AuNPs. The expected behavior, that is, detachment of AuNPs at acidic pH and the release of cisplatin, was, however, not observed. On the other hand, our theoretical studies of chemically identical system led to the conclusion that the release of cisplatin at acidic pH should be observed. Therefore, in this work, a deeper theoretical analysis of various factors that could be responsible for the disagreement between experimental and theoretical results were performed. The study found that the major factor is a large dispersion interaction component acting between CNT and AuNP in solution in the case of the experimental system. This factor can be controlled to some extent by tuning the system size or the ratio between AuNP diameter and CNT diameter. Thus, such kind of a pH-sensitive drug carrier is still of great interest, but its structural parameters need to be properly adjusted. Keywords: hydrazone bond, drug delivery, dispersion interactions, cisplatin, acidic pH
Interactive dualism as a partial solution to the mind-brain problem for psychiatry.
McLaren, N
2006-01-01
With the collapse of the psychoanalytic and the behaviorist models, and the failure of reductive biologism to account for mental life, psychiatry has been searching for a broad, integrative theory on which to base daily practice. The most recent attempt at such a model, Engel's 'biopsychosocial model', has been shown to be devoid of any scientific content, meaning that psychiatry, alone among the medical disciplines, has no recognised scientific basis. It is no coincidence that psychiatry is constantly under attack from all quarters. In order to develop, the discipline requires an integrative and interactive model which can take account of both the mental and the physical dimensions of human life, yet still remain within the materialist scientific ethos. This paper proposes an entirely new model of mind based in Chalmers' 'interactive dualism' which satisfies those needs. It attributes the causation of all behaviour to mental life, but proposes a split in the nature of mentality such that mind becomes a composite function with two, profoundly different aspects. Causation is assigned to a fast, inaccessible cognitive realm operating within the brain machinery while conscious experience is seen as the outcome of a higher order level of brain processing. The particular value of this model is that it immediately offers a practical solution to the mind-brain problem in that, while all information-processing takes place in the mental realm, it is not in the same order of abstraction as perception. This leads to a model of rational interaction which acknowledges both psyche and soma. It can fill the gap left by the demise of Engel's empty 'biopsychosocial model'.
International Nuclear Information System (INIS)
Banipal, Parampaul K.; Sharma, Mousmee; Aggarwal, Neha; Banipal, Tarlok S.
2016-01-01
Highlights: • The hydrophilic-hydrophilic interactions predominate at low temperatures. • Enthalpy change for polyol is less exothermic than its parent saccharide. • Δ dil C o p,2,m values suggest structural increase in presence of L-ascorbic acid. • Solutes act as kosmotropes in L-ascorbic acid (aq) solutions as indicated by dB/dT. - Abstract: Isothermal titration micro-calorimeter has been used to measure the enthalpy change (q) of polyhydroxy solutes [(+)-D-xylose, xylitol, (+)-D-glucose, 2-deoxy-D-glucose, (+)-methyl-α-D-glucopyranoside, and (+)-maltose monohydrate] in water and in (0.05, 0.15, and 0.25) mol·kg −1 L-ascorbic acid (aq) solutions at (288.15, 298.15, 308.15, and 318.15) K. Limiting enthalpies of dilution (Δ dil H°) of these solutes were calculated from heat evolved/absorbed during calorimetric experiments. Further thermodynamic quantities such as limiting enthalpies of dilution of transfer (Δ tr Δ dil H°), change in heat capacity (Δ dil C o p,2,m ), and pair (h AB ) and triplet (h ABB ) enthalpic interaction coefficients were also calculated and used to explore the nature of interactions of solutes with cosolute (L-ascorbic acid). The Jones-Dole viscosity B-coefficients for (+)-D-xylose, xylitol, (+)-D-galactose, galactitol, (+)-D-glucose, 2-deoxy-D-glucose, (+)-methyl-α-D-glucopyranoside, and (+)-maltose monohydrate in water and in (0.05, 0.15, 0.25, and 0.35) mol·kg −1 L-ascorbic acid (aq) solutions have been determined from viscosity (η) data measured over temperature range (288.15–318.15) K and at pressure, P = 101.3 kPa. The temperature dependence of B-coefficients (dB/dT), and viscosity B-coefficients of transfer (Δ tr B) of solutes from water to cosolute have also been estimated. These parameters have been discussed in terms of structure-making (kosmotropic) or -breaking (chaotropic) behavior of solutes.
Improvements in GRACE Gravity Fields Using Regularization
Save, H.; Bettadpur, S.; Tapley, B. D.
2008-12-01
The unconstrained global gravity field models derived from GRACE are susceptible to systematic errors that show up as broad "stripes" aligned in a North-South direction on the global maps of mass flux. These errors are believed to be a consequence of both systematic and random errors in the data that are amplified by the nature of the gravity field inverse problem. These errors impede scientific exploitation of the GRACE data products, and limit the realizable spatial resolution of the GRACE global gravity fields in certain regions. We use regularization techniques to reduce these "stripe" errors in the gravity field products. The regularization criteria are designed such that there is no attenuation of the signal and that the solutions fit the observations as well as an unconstrained solution. We have used a computationally inexpensive method, normally referred to as "L-ribbon", to find the regularization parameter. This paper discusses the characteristics and statistics of a 5-year time-series of regularized gravity field solutions. The solutions show markedly reduced stripes, are of uniformly good quality over time, and leave little or no systematic observation residuals, which is a frequent consequence of signal suppression from regularization. Up to degree 14, the signal in regularized solution shows correlation greater than 0.8 with the un-regularized CSR Release-04 solutions. Signals from large-amplitude and small-spatial extent events - such as the Great Sumatra Andaman Earthquake of 2004 - are visible in the global solutions without using special post-facto error reduction techniques employed previously in the literature. Hydrological signals as small as 5 cm water-layer equivalent in the small river basins, like Indus and Nile for example, are clearly evident, in contrast to noisy estimates from RL04. The residual variability over the oceans relative to a seasonal fit is small except at higher latitudes, and is evident without the need for de-striping or
Kustov, S.; Gremaud, G.; Benoit, W.; Golyandin, S.; Sapozhnikov, K.; Nishino, Y.; Asano, S.
1999-02-01
Experimental investigations of the internal friction and the Young's modulus defect in single crystals of Cu-(1.3-7.6) at. % Ni have been performed for 7-300 K over a wide range of oscillatory strain amplitudes. Extensive data have been obtained at a frequency of vibrations around 100 kHz and compared with the results obtained for the same crystals at a frequency of ˜1 kHz. The strain amplitude dependence of the anelastic strain amplitude and the average friction stress acting on a dislocation due to solute atoms are also analyzed. Several stages in the strain amplitude dependence of the internal friction and the Young's modulus defect are revealed for all of the alloy compositions, at different temperatures and in different frequency ranges. For the 100 kHz frequency, low temperatures and low strain amplitudes (˜10-7-10-5), the amplitude-dependent internal friction and the Young's modulus defect are essentially temperature independent, and are ascribed to a purely hysteretic internal friction component. At higher strain amplitudes, a transition stage and a steep strain amplitude dependence of the internal friction and the Young's modulus defect are observed, followed by saturation at the highest strain amplitudes employed. These stages are temperature and frequency dependent and are assumed to be due to thermally activated motion of dislocations. We suggest that the observed regularities in the entire strain amplitude, temperature and frequency ranges correspond to a motion of dislocations in a two-component system of obstacles: weak but long-range ones, due to the elastic interaction of dislocations with solute atoms distributed in the bulk of the crystal; and strong short-range ones, due to the interaction of dislocations with solute atoms distributed close to dislocation glide planes. Based on these assumptions, a qualitative explanation is given for the variety of experimental observations.
Energy functions for regularization algorithms
Delingette, H.; Hebert, M.; Ikeuchi, K.
1991-01-01
Regularization techniques are widely used for inverse problem solving in computer vision such as surface reconstruction, edge detection, or optical flow estimation. Energy functions used for regularization algorithms measure how smooth a curve or surface is, and to render acceptable solutions these energies must verify certain properties such as invariance with Euclidean transformations or invariance with parameterization. The notion of smoothness energy is extended here to the notion of a differential stabilizer, and it is shown that to void the systematic underestimation of undercurvature for planar curve fitting, it is necessary that circles be the curves of maximum smoothness. A set of stabilizers is proposed that meet this condition as well as invariance with rotation and parameterization.
Etou, Mayumi; Masaki, Yuka; Tsuji, Yutaka; Saito, Tomoyuki; Bai, Shuqin; Nishida, Ikuko; Okaue, Yoshihiro; Yokoyama, Takushi
2011-01-01
From the viewpoint of the phytotoxicity and mobility of Al(3+) released from soil minerals due to soil acidification, the interaction between Al(3+) and acrylic acid (AA) and polyacrylic acid (PAA) as a model compound of fulvic acid was investigated. The interaction was examined at pH 3 so as to avoid the hydrolysis of Al(3+). The interaction between Al(3+) and AA was weak. However, the interaction between Al(3+) and PAA was strong and depended on the initial (COOH in PAA)/Al molar ratio (R(P)) of the solution. For the range of 1/R(P), the interaction between Al(3+) and PAA can be divided into three categories: (1) 1:1 Al-PAA-complex (an Al(3+) combines to a carboxyl group), (2) intermolecular Al-PAA-complex (an Al(3+) combines to more than 2 carboxyl groups of other Al-PAA-complexes) in addition to the 1:1 Al-PAA-complex and (3) precipitation of intermolecular complexes. In conclusion, R(P) is an important factor affecting the behavior of Al(3+) in acidic soil solution.
Petry, Katja
2018-01-01
Students with a disability in inclusive classes often face problems with peer acceptance, friendships and peer interactions. In this paper, the relationship between these difficulties in social participation and the attitudes that typically developing adolescents hold towards peers with a disability at the level of the class was explored. A…
Badelin, V. G.; Mezhevoi, I. N.; Tyunina, E. Yu.
2017-03-01
Calorimetric measurements of enthalpies of solution Δsol H m for glycine, L-cysteine, and glycylglycine in aqueous solutions of sodium dodecyl sulfate (SDS) with concentrations of up to 0.05 mol kg-1 are made. Standard enthalpy of solution Δsol H 0 and enthalpy of transfer Δtr H 0 of the dipeptide from water into mixed solvent are calculated. The calculated enthalpy coefficients of paired interactions of amino acids and dipeptide with SDS prove to be positive. Hydrophobic interactions between the biomolecules and SDS are found to have a major impact on the enthalpies of interaction in the three-component systems under study, within the indicated range of concentrations.
Directory of Open Access Journals (Sweden)
Lídia S. Iwamoto
1999-04-01
Full Text Available In this work we report the obtention of a tetrabutylammonium hydroxide (TBAOH solution in acetonitrile in a one pot process in order to study the interaction ironporphyrinOH- in non-aqueous systems. All the reactions were carried out under dry argon atmosphere to prevent the contamination of the solution with CO2, which leads to the formation of (TBA2CO3.
Sparse structure regularized ranking
Wang, Jim Jing-Yan; Sun, Yijun; Gao, Xin
2014-01-01
Learning ranking scores is critical for the multimedia database retrieval problem. In this paper, we propose a novel ranking score learning algorithm by exploring the sparse structure and using it to regularize ranking scores. To explore the sparse
Regular expression containment
DEFF Research Database (Denmark)
Henglein, Fritz; Nielsen, Lasse
2011-01-01
We present a new sound and complete axiomatization of regular expression containment. It consists of the conventional axiomatiza- tion of concatenation, alternation, empty set and (the singleton set containing) the empty string as an idempotent semiring, the fixed- point rule E* = 1 + E × E......* for Kleene-star, and a general coin- duction rule as the only additional rule. Our axiomatization gives rise to a natural computational inter- pretation of regular expressions as simple types that represent parse trees, and of containment proofs as coercions. This gives the axiom- atization a Curry......-Howard-style constructive interpretation: Con- tainment proofs do not only certify a language-theoretic contain- ment, but, under our computational interpretation, constructively transform a membership proof of a string in one regular expres- sion into a membership proof of the same string in another regular expression. We...
Supersymmetric dimensional regularization
International Nuclear Information System (INIS)
Siegel, W.; Townsend, P.K.; van Nieuwenhuizen, P.
1980-01-01
There is a simple modification of dimension regularization which preserves supersymmetry: dimensional reduction to real D < 4, followed by analytic continuation to complex D. In terms of component fields, this means fixing the ranges of all indices on the fields (and therefore the numbers of Fermi and Bose components). For superfields, it means continuing in the dimensionality of x-space while fixing the dimensionality of theta-space. This regularization procedure allows the simple manipulation of spinor derivatives in supergraph calculations. The resulting rules are: (1) First do all algebra exactly as in D = 4; (2) Then do the momentum integrals as in ordinary dimensional regularization. This regularization procedure needs extra rules before one can say that it is consistent. Such extra rules needed for superconformal anomalies are discussed. Problems associated with renormalizability and higher order loops are also discussed
Regularized maximum correntropy machine
Wang, Jim Jing-Yan; Wang, Yunji; Jing, Bing-Yi; Gao, Xin
2015-01-01
In this paper we investigate the usage of regularized correntropy framework for learning of classifiers from noisy labels. The class label predictors learned by minimizing transitional loss functions are sensitive to the noisy and outlying labels of training samples, because the transitional loss functions are equally applied to all the samples. To solve this problem, we propose to learn the class label predictors by maximizing the correntropy between the predicted labels and the true labels of the training samples, under the regularized Maximum Correntropy Criteria (MCC) framework. Moreover, we regularize the predictor parameter to control the complexity of the predictor. The learning problem is formulated by an objective function considering the parameter regularization and MCC simultaneously. By optimizing the objective function alternately, we develop a novel predictor learning algorithm. The experiments on two challenging pattern classification tasks show that it significantly outperforms the machines with transitional loss functions.
Regularized maximum correntropy machine
Wang, Jim Jing-Yan
2015-02-12
In this paper we investigate the usage of regularized correntropy framework for learning of classifiers from noisy labels. The class label predictors learned by minimizing transitional loss functions are sensitive to the noisy and outlying labels of training samples, because the transitional loss functions are equally applied to all the samples. To solve this problem, we propose to learn the class label predictors by maximizing the correntropy between the predicted labels and the true labels of the training samples, under the regularized Maximum Correntropy Criteria (MCC) framework. Moreover, we regularize the predictor parameter to control the complexity of the predictor. The learning problem is formulated by an objective function considering the parameter regularization and MCC simultaneously. By optimizing the objective function alternately, we develop a novel predictor learning algorithm. The experiments on two challenging pattern classification tasks show that it significantly outperforms the machines with transitional loss functions.
2014-01-01
M.Ed. (Educational Psychology) With the increasing development of technology and the cyber world, a culture of social networking has been established. Social networking sites, such as Facebook™, became useful and popular tools, specifically for young adolescents, as it offers engaging opportunities to connect, communicate and interact with peers while enabling and sustaining interpersonal relationships. Given the stage of development in which they reside according to Erikson, adolescents p...
Directory of Open Access Journals (Sweden)
Ituen B. Okon
2017-01-01
Full Text Available We used a tool of conventional Nikiforov-Uvarov method to determine bound state solutions of Schrodinger equation with quantum interaction potential called Hulthen-Yukawa inversely quadratic potential (HYIQP. We obtained the energy eigenvalues and the total normalized wave function. We employed Hellmann-Feynman Theorem (HFT to compute expectation values r-2, r-1, T, and p2 for four different diatomic molecules: hydrogen molecule (H2, lithium hydride molecule (LiH, hydrogen chloride molecule (HCl, and carbon (II oxide molecule. The resulting energy equation reduces to three well-known potentials which are as follows: Hulthen potential, Yukawa potential, and inversely quadratic potential. The bound state energies for Hulthen and Yukawa potentials agree with the result reported in existing literature. We obtained the numerical bound state energies of the expectation values by implementing MATLAB algorithm using experimentally determined spectroscopic constant for the different diatomic molecules. We developed mathematica programming to obtain wave function and probability density plots for different orbital angular quantum number.
Parsing of the free energy of aromatic-aromatic stacking interactions in solution
Energy Technology Data Exchange (ETDEWEB)
Kostjukov, Viktor V.; Khomytova, Nina M. [Department of Physics, Sevastopol National Technical University, Sevastopol 99053, Crimea (Ukraine); Hernandez Santiago, Adrian A.; Tavera, Anna-Maria Cervantes; Alvarado, Julieta Salas [Faculty of Chemical Sciences, Autonomous University of Puebla, Puebla (Mexico); Evstigneev, Maxim P., E-mail: max_evstigneev@mail.ru [Department of Physics, Sevastopol National Technical University, Sevastopol 99053, Crimea (Ukraine)
2011-10-15
Graphical abstract: Highlights: > A protocol for decomposition of the free energy of aromatic stacking is developed. > The factors stabilizing/destabilizing stacking of aromatic molecules are defined. > Hydrophobic contribution is found to be dominant. - Abstract: We report an analysis of the energetics of aromatic-aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions 'What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?'
Parsing of the free energy of aromatic-aromatic stacking interactions in solution
International Nuclear Information System (INIS)
Kostjukov, Viktor V.; Khomytova, Nina M.; Hernandez Santiago, Adrian A.; Tavera, Anna-Maria Cervantes; Alvarado, Julieta Salas; Evstigneev, Maxim P.
2011-01-01
Graphical abstract: Highlights: → A protocol for decomposition of the free energy of aromatic stacking is developed. → The factors stabilizing/destabilizing stacking of aromatic molecules are defined. → Hydrophobic contribution is found to be dominant. - Abstract: We report an analysis of the energetics of aromatic-aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions 'What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?'
Study of the Eosin-Y/PAMAM interactions in alkaline aqueous solution
Energy Technology Data Exchange (ETDEWEB)
Arbeloa, Ernesto M., E-mail: earbeloa@exa.unrc.edu.ar [Universidad Nacional de Río Cuarto, Río Cuarto, 5800 Córdoba (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Previtali, Carlos M. [Universidad Nacional de Río Cuarto, Río Cuarto, 5800 Córdoba (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina); Bertolotti, Sonia G., E-mail: sbertolotti@exa.unrc.edu.ar [Universidad Nacional de Río Cuarto, Río Cuarto, 5800 Córdoba (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) (Argentina)
2016-04-15
The interactions between the xanthene dye Eosin-Y (Eos) and amino-terminated PAMAM dendrimers of low generations (G0–G3) were studied in alkaline water solution. The effect of concentration and generation of the dendrimer on the photophysics of Eos was evaluated by means of absorption and fluorescence spectroscopies. The observed spectral changes were ascribed to the association dye/dendrimer. From these data, the Eos/PAMAM binding constants (K{sub bind}) were determined, which strongly increased with the size of the dendrimer. Stationary fluorescence anisotropy and time-resolved single photon counting were also used to characterize the association process. The restriction in the rotational diffusion of the Eos increased as a function of the concentration and generation of PAMAM, as determined by anisotropy measurements. Biexponential fluorescence decays were obtained in the presence of G3, and the respective lifetimes were ascribed to free and bound Eos species. These results correlate with K{sub bind} values and suggest the formation of host/guest system with larger dendrimers. Therefore, this environmentally-friendly dye/dendrimer system would be appropriate for potential applications in fields such as drugs delivery and photopolymerization.
Study of the Eosin-Y/PAMAM interactions in alkaline aqueous solution
International Nuclear Information System (INIS)
Arbeloa, Ernesto M.; Previtali, Carlos M.; Bertolotti, Sonia G.
2016-01-01
The interactions between the xanthene dye Eosin-Y (Eos) and amino-terminated PAMAM dendrimers of low generations (G0–G3) were studied in alkaline water solution. The effect of concentration and generation of the dendrimer on the photophysics of Eos was evaluated by means of absorption and fluorescence spectroscopies. The observed spectral changes were ascribed to the association dye/dendrimer. From these data, the Eos/PAMAM binding constants (K bind ) were determined, which strongly increased with the size of the dendrimer. Stationary fluorescence anisotropy and time-resolved single photon counting were also used to characterize the association process. The restriction in the rotational diffusion of the Eos increased as a function of the concentration and generation of PAMAM, as determined by anisotropy measurements. Biexponential fluorescence decays were obtained in the presence of G3, and the respective lifetimes were ascribed to free and bound Eos species. These results correlate with K bind values and suggest the formation of host/guest system with larger dendrimers. Therefore, this environmentally-friendly dye/dendrimer system would be appropriate for potential applications in fields such as drugs delivery and photopolymerization.
Deciphering ligands' interaction with Cu and Cu2O nanocrystal surfaces by NMR solution tools.
Glaria, Arnaud; Cure, Jérémy; Piettre, Kilian; Coppel, Yannick; Turrin, Cédric-Olivier; Chaudret, Bruno; Fau, Pierre
2015-01-12
The hydrogenolysis of [Cu2{(iPrN)2(CCH3)}2] in the presence of hexadecylamine (HDA) or tetradecylphosphonic acid (TDPA) in toluene leads to 6-9 nm copper nanocrystals. Solution NMR spectroscopy has been used to describe the nanoparticle surface chemistry during the dynamic phenomenon of air oxidation. The ligands are organized as multilayered shells around the nanoparticles. The shell of ligands is controlled by both their intermolecular interactions and their bonding strength on the nanocrystals. Under ambient atmosphere, the oxidation rate of colloidal copper nanocrystals closely relies on the chemical nature of the employed ligands (base or acid). Primary amine molecules behave as soft ligands for Cu atoms, but are even more strongly coordinated on surface Cu(I) sites, thus allowing a very efficient corrosion protection of the copper core. On the contrary, the TDPA ligands lead to a rapid oxidation rate of Cu nanoparticles and eventually to the re-dissolution of Cu(II) species at the expense of the nanocrystals. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Directory of Open Access Journals (Sweden)
Renwu Zhou
Full Text Available Plasma medicine is a relatively new field that investigates potential applications of cold atmospheric-pressure plasmas in bioengineering, such as for bacterial inactivation and degradation of organic molecules in water. In order to enunciate mechanisms of bacterial inactivation at molecular or atomic levels, we investigated the interaction of atmospheric-pressure air microplasmas with amino acids in aqueous solution by using high-resolution mass spectrometry (HRMS. Results show that the oxidation effect of plasma-induced species on the side chains of the amino acids can be categorized into four types, namely hydroxylation, nitration, dehydrogenation and dimerization. In addition, relative activities of amino acids resulting from plasma treatment come in descending order as follows: sulfur-containing carbon-chain amino acids > aromatic amino acids > five-membered ring amino acids > basic carbon-chain amino acids. Since amino acids are building blocks of proteins vital to the growth and reproduction of bacteria, these results provide an insight into the mechanism of bacterial inactivation by plasma.
Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals
Energy Technology Data Exchange (ETDEWEB)
Ambrosio, Francesco, E-mail: Francesco.Ambrosio@epfl.ch; Miceli, Giacomo; Pasquarello, Alfredo [Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)
2015-12-28
We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H{sup +}/H{sub 2} level defining the standard hydrogen electrode, the OH{sup −}/OH{sup ∗} level corresponding to the oxidation of the hydroxyl ion, and the H{sub 2}O/OH{sup ∗} level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band
Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals
Ambrosio, Francesco; Miceli, Giacomo; Pasquarello, Alfredo
2015-12-01
We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a nonlocal functional (rVV10) accounting for van der Waals (vdW) interactions. The band edges are determined through three different schemes, namely, from the energy of the highest occupied and of the lowest unoccupied Kohn-Sham states, from total-energy differences, and from a linear extrapolation of the density of states. It is shown that the latter does not depend on the system size while the former two are subject to significant finite-size effects. For the redox levels, we provide a formulation in analogy to the definition of charge transition levels for defects in crystalline materials. We consider the H+/H2 level defining the standard hydrogen electrode, the OH-/OH∗ level corresponding to the oxidation of the hydroxyl ion, and the H2O/OH∗ level for the dehydrogenation of water. In spite of the large structural modifications induced in liquid water, vdW interactions do not lead to any significant structural effect on the calculated band gap and band edges. The effect on the redox levels is also small since the solvation properties of ionic species are little affected by vdW interactions. Since the electronic properties are not significantly affected by the underlying structural properties, it is justified to perform hybrid functional calculations on the configurations of our MD simulations. The redox levels calculated as a function of the fraction α of Fock exchange are found to remain constant, reproducing a general behavior previously observed for charge transition levels of defects. Comparison with experimental values shows very good agreement. At variance, the band edges and the band gap evolve linearly with α. For α ≃ 0.40, we achieve a band gap, band-edge positions, and redox levels in overall
Regularization methods in Banach spaces
Schuster, Thomas; Hofmann, Bernd; Kazimierski, Kamil S
2012-01-01
Regularization methods aimed at finding stable approximate solutions are a necessary tool to tackle inverse and ill-posed problems. Usually the mathematical model of an inverse problem consists of an operator equation of the first kind and often the associated forward operator acts between Hilbert spaces. However, for numerous problems the reasons for using a Hilbert space setting seem to be based rather on conventions than on an approprimate and realistic model choice, so often a Banach space setting would be closer to reality. Furthermore, sparsity constraints using general Lp-norms or the B
Yahya, W. A.; Falaye, B. J.; Oluwadare, O. J.; Oyewumi, K. J.
2013-08-01
By using the Nikiforov-Uvarov method, we give the approximate analytical solutions of the Dirac equation with the shifted Deng-Fan potential including the Yukawa-like tensor interaction under the spin and pseudospin symmetry conditions. After using an improved approximation scheme, we solved the resulting schr\\"{o}dinger-like equation analytically. Numerical results of the energy eigenvalues are also obtained, as expected, the tensor interaction removes degeneracies between spin and pseudospin doublets.
International Nuclear Information System (INIS)
Kumar, Harsh; Singla, Meenu; Jindal, Rajeev
2014-01-01
Highlights: • Densities and speeds of sound of amino acids in aqueous disodium hydrogen phosphate. • Partial molar volumes and compressibility of transfer. • Positive values of transfer volume indicates interactions between ions of amino acids and TSC. • Ion–hydrophilic and hydrophilic–hydrophilic interactions are present. • Pair-wise interactions are dominant in the mixtures. -- Abstract: The interactions of amino acids glycine (Gly), L-alanine (Ala), and L-valine (Val) with disodium hydrogen phosphate (DSHP) as a function of temperature have been investigated by combination of volumetric and acoustic measurements. Densities (ρ) and speeds of sound (u) of amino acids in aqueous solutions of disodium hydrogen phosphate have been measured at T = (288.15, 293.15, 298.15, 303.15 and 308.15) K and atmospheric pressure. The apparent molar volume (V ϕ ), the partial molar volume (V ϕ 0 ) and standard partial molar volumes of transfer (ΔV ϕ 0 ) for amino acids from water to aqueous disodium hydrogen phosphate solutions have been calculated from density data. Partial molar adiabatic compressibility (κ ϕ,s ) and partial molar adiabatic compressibility of transfer (Δκ ϕ,S 0 ) have been calculated from speed of sound data. The pair (V AB , κ AB ) and triplet (V ABB , κ ABB ) interaction coefficient have been calculated from both the properties. The results have been explained based on competing patterns of interactions of co-solvents and the solute
Regularity effect in prospective memory during aging
Directory of Open Access Journals (Sweden)
Geoffrey Blondelle
2016-10-01
Full Text Available Background: Regularity effect can affect performance in prospective memory (PM, but little is known on the cognitive processes linked to this effect. Moreover, its impacts with regard to aging remain unknown. To our knowledge, this study is the first to examine regularity effect in PM in a lifespan perspective, with a sample of young, intermediate, and older adults. Objective and design: Our study examined the regularity effect in PM in three groups of participants: 28 young adults (18–30, 16 intermediate adults (40–55, and 25 older adults (65–80. The task, adapted from the Virtual Week, was designed to manipulate the regularity of the various activities of daily life that were to be recalled (regular repeated activities vs. irregular non-repeated activities. We examine the role of several cognitive functions including certain dimensions of executive functions (planning, inhibition, shifting, and binding, short-term memory, and retrospective episodic memory to identify those involved in PM, according to regularity and age. Results: A mixed-design ANOVA showed a main effect of task regularity and an interaction between age and regularity: an age-related difference in PM performances was found for irregular activities (older < young, but not for regular activities. All participants recalled more regular activities than irregular ones with no age effect. It appeared that recalling of regular activities only involved planning for both intermediate and older adults, while recalling of irregular ones were linked to planning, inhibition, short-term memory, binding, and retrospective episodic memory. Conclusion: Taken together, our data suggest that planning capacities seem to play a major role in remembering to perform intended actions with advancing age. Furthermore, the age-PM-paradox may be attenuated when the experimental design is adapted by implementing a familiar context through the use of activities of daily living. The clinical
International Nuclear Information System (INIS)
Castronuovo, Giuseppina; Niccoli, Marcella
2012-01-01
Highlights: ► A thermodynamic method is reported to monitor the chemical denaturation of lysozyme. ► The enthalpic interaction coefficients are very useful parameters to gain information about the mechanism through which two hydrated molecules interact in solution. ► Hypotheses are proposed about the mechanism underlying the denaturation of lysozyme induced by high concentrations of urea or ethanol. - Abstract: A thermodynamic method is reported to monitor the chemical denaturation of lysozyme. Heats of dilution of the protein in concentrated aqueous solutions of urea or ethanol have been determined at 298.15 K by flow microcalorimetry. The pairwise enthalpic interaction coefficients of the protein in the different solvent media are derived. These parameters allow to gain information about the influence of the cosolvents on the interactions acting between two interacting hydrated molecules of lysozyme, hence on the denaturation process. At increasing urea concentration, up to about 6 mol kg −1 , the values of the interaction coefficients are large and negative and remain almost unaltered. The invariance of the coefficients underlines that, even in highly concentrated urea, the hydration shell of the protein is such to maintain essentially unaltered the native conformation. At higher urea concentrations, a sudden change in the sign of the coefficients monitors the variation in the interactions between two hydrated denatured protein molecules. The same trend is found when ethanol is the cosolvent. At increasing concentration of the cosolvent, coefficients are, at first, almost invariant. After that, denaturation occurs, detected as a jump toward much more negative values. The results obtained are rationalized on the basis of those previously found for small model molecules in concentrated solutions of urea or ethanol. The thermodynamic framework allows useful comments to be made on the possible mode of action of the two cosolvents on the stability of proteins
Energy Technology Data Exchange (ETDEWEB)
Castronuovo, Giuseppina, E-mail: giuseppina.castronuovo@unina.it [Department of Chemistry, University Federico II of Naples, Complesso Universitario Monte S. Angelo, via Cintia, 80126 Naples (Italy); Niccoli, Marcella [Department of Chemistry, University Federico II of Naples, Complesso Universitario Monte S. Angelo, via Cintia, 80126 Naples (Italy)
2012-09-10
Highlights: Black-Right-Pointing-Pointer A thermodynamic method is reported to monitor the chemical denaturation of lysozyme. Black-Right-Pointing-Pointer The enthalpic interaction coefficients are very useful parameters to gain information about the mechanism through which two hydrated molecules interact in solution. Black-Right-Pointing-Pointer Hypotheses are proposed about the mechanism underlying the denaturation of lysozyme induced by high concentrations of urea or ethanol. - Abstract: A thermodynamic method is reported to monitor the chemical denaturation of lysozyme. Heats of dilution of the protein in concentrated aqueous solutions of urea or ethanol have been determined at 298.15 K by flow microcalorimetry. The pairwise enthalpic interaction coefficients of the protein in the different solvent media are derived. These parameters allow to gain information about the influence of the cosolvents on the interactions acting between two interacting hydrated molecules of lysozyme, hence on the denaturation process. At increasing urea concentration, up to about 6 mol kg{sup -1}, the values of the interaction coefficients are large and negative and remain almost unaltered. The invariance of the coefficients underlines that, even in highly concentrated urea, the hydration shell of the protein is such to maintain essentially unaltered the native conformation. At higher urea concentrations, a sudden change in the sign of the coefficients monitors the variation in the interactions between two hydrated denatured protein molecules. The same trend is found when ethanol is the cosolvent. At increasing concentration of the cosolvent, coefficients are, at first, almost invariant. After that, denaturation occurs, detected as a jump toward much more negative values. The results obtained are rationalized on the basis of those previously found for small model molecules in concentrated solutions of urea or ethanol. The thermodynamic framework allows useful comments to be made on
Gutierrez, Leonardo
2015-07-31
Fate and transport studies of silver nanoparticles (AgNPs) discharged from urban wastewaters containing effluent organic matter (EfOM) into natural waters represent a key knowledge gap. In this study, EfOM interfacial interactions with AgNPs and their aggregation kinetics were investigated by atomic force microscopy (AFM) and time-resolved dynamic light scattering (TR-DLS), respectively. Two well-characterized EfOM isolates, i.e., wastewater humic (WW humic) and wastewater colloids (WW colloids, a complex mixture of polysaccharides-proteins-lipids), and a River humic isolate of different characteristics were selected. Citrate-coated AgNPs were selected as representative capped-AgNPs. Citrate-coated AgNPs showed a considerable stability in Na+ solutions. However, Ca2+ ions induced aggregation by cation bridging between carboxyl groups on citrate. Although the presence of River humic increased the stability of citrate-coated AgNPs in Na+ solutions due to electrosteric effects, they aggregated in WW humic-containing solutions, indicating the importance of humics characteristics during interactions. Ca2+ ions increased citrate-coated AgNPs aggregation rates in both humic solutions, suggesting cation bridging between carboxyl groups on their structures as a dominant interacting mechanism. Aggregation of citrate-coated AgNPs in WW colloids solutions was significantly faster than those in both humic solutions. Control experiments in urea solution indicated hydrogen bonding as the main interacting mechanism. During AFM experiments, citrate-coated AgNPs showed higher adhesion to WW humic than to River humic, evidencing a consistency between TR-DLS and AFM results. Ca2+ ions increased citrate-coated AgNPs adhesion to both humic isolates. Interestingly, strong WW colloids interactions with citrate caused AFM probe contamination (nanoparticles adsorption) even at low Na+ concentrations, indicating the impact of hydrogen bonding on adhesion. These results suggest the importance
Incremental projection approach of regularization for inverse problems
Energy Technology Data Exchange (ETDEWEB)
Souopgui, Innocent, E-mail: innocent.souopgui@usm.edu [The University of Southern Mississippi, Department of Marine Science (United States); Ngodock, Hans E., E-mail: hans.ngodock@nrlssc.navy.mil [Naval Research Laboratory (United States); Vidard, Arthur, E-mail: arthur.vidard@imag.fr; Le Dimet, François-Xavier, E-mail: ledimet@imag.fr [Laboratoire Jean Kuntzmann (France)
2016-10-15
This paper presents an alternative approach to the regularized least squares solution of ill-posed inverse problems. Instead of solving a minimization problem with an objective function composed of a data term and a regularization term, the regularization information is used to define a projection onto a convex subspace of regularized candidate solutions. The objective function is modified to include the projection of each iterate in the place of the regularization. Numerical experiments based on the problem of motion estimation for geophysical fluid images, show the improvement of the proposed method compared with regularization methods. For the presented test case, the incremental projection method uses 7 times less computation time than the regularization method, to reach the same error target. Moreover, at convergence, the incremental projection is two order of magnitude more accurate than the regularization method.
International Nuclear Information System (INIS)
Owczarek, A L; Prellberg, T
2010-01-01
We present the solution of a linear restricted solid-on-solid (RSOS) model confined to a slit. We include a field-like energy, which equivalently weights the area under the interface, and also include independent interaction terms with both walls. This model can also be mapped to a lattice polymer model of Motzkin paths in a slit interacting with both walls including an osmotic pressure. This work generalizes the previous work on the RSOS model in the half-plane which has a solution that was shown recently to exhibit a novel mathematical structure involving basic hypergeometric functions 3 φ 2 . Because of the mathematical relationship between the half-plane and slit this work hence effectively explores the underlying q-orthogonal polynomial structure to that solution. It also generalizes two other recent works: one on Dyck paths weighted with an osmotic pressure in a slit and another concerning Motzkin paths without an osmotic pressure term in a slit.
International Nuclear Information System (INIS)
Luthi, Berengere
2017-01-01
In order to improve our understanding of alloy plasticity, it is important to describe at the atomic scale the dislocation-solute interactions and their effect on the dislocation mobility. This work focuses on the body-centered cubic (BCC) transition metals in presence of interstitial solute atoms, in particular the Fe-C system. Using Density Functional Theory (DFT) calculations, the core structure of the screw dislocation of Burgers vector b=1/2<111> was investigated in iron in presence of boron, carbon, nitrogen and oxygen solute atoms, and in BCC metals from group 5 (V, Nb, Ta) and 6 (Mo, W) in presence of carbon solutes. A core reconstruction is evidenced in iron and group 6 metals, along with a strong attractive dislocation-solute interaction energy: the dislocation goes from easy to hard configuration where the solute atoms are at the center of trigonal prisms along the dislocation line. A different behavior is observed in group 5 metals, for which the most stable configuration for the carbon atom is an octahedral site in the vicinity of the dislocation, without any core reconstruction. This group tendency is linked to the structure of mono-carbides. Consequences of the strongly attractive dislocation-solute interactions in Fe(C) were then investigated. First the equilibrium segregation close to the dislocation core was studied using a mean-field model and Monte Carlo simulations. Over a wide temperature range, from 200 to 700 K, a strong segregation is predicted with every other prismatic site occupied by a carbon atom. Then, the mobility of the dislocation in presence of carbon atoms was investigated by modeling the double-kink mechanism with DFT, in relation with experimental data obtained with transmission electron microscopy. The activation energy obtained for this atomic scale mechanism is in good agreement with experimental values for the dynamic strain aging. (author) [fr
Manifold Regularized Reinforcement Learning.
Li, Hongliang; Liu, Derong; Wang, Ding
2018-04-01
This paper introduces a novel manifold regularized reinforcement learning scheme for continuous Markov decision processes. Smooth feature representations for value function approximation can be automatically learned using the unsupervised manifold regularization method. The learned features are data-driven, and can be adapted to the geometry of the state space. Furthermore, the scheme provides a direct basis representation extension for novel samples during policy learning and control. The performance of the proposed scheme is evaluated on two benchmark control tasks, i.e., the inverted pendulum and the energy storage problem. Simulation results illustrate the concepts of the proposed scheme and show that it can obtain excellent performance.
Some exact solutions for one-dimensional self-interacting systems in quantum field theories
International Nuclear Information System (INIS)
De Puy, R.J.
1975-01-01
Particular positive or negative frequency solutions of the field equation, (d 2 /dt 2 + m 2 )phi/sub q lambda/ + lambda phi/sub q lambda/ /sup 2q+1/ = 0, for which q not equal to 0, -1 are used in the study of one-dimensional quantum field theories. The commutator, [phi/sub q lambda/,d phi/sub q lambda//dt]/sub -/ = 1, is not applied because phi/sub q lambda/ is required to be a general solution. The commutator, [phi/sub q lambda//sup (+)/(t),phi/sub q lambda//sup (-)/(t)]/sub -/ = 1, cannot be applied to the particular solutions considered. The system is quantized by requiring that [phi/sub q lambda//sup (+)/(0),phi/sub q lambda//sup (-)/(0)]/sub -/ = 1 in analogy with the quantization procedure prescribed for free fields. This quantization procedure leads to a propagator which is not invariant with respect to time translations. Hence any connection between the procedure for quantizing nonlinear particular solutions and the linear canonical quantization formalism remains obscure. General solutions of the field equation, (d 2 /dt 2 + m 2 )phi + lambda phi 3 = 0, are patterned after solutions obtained by the method of successive approximations. These solutions process terms containing polynomial factors in the independent variable, t, known as secular terms which account for the unboundedness of the solutions for large magnitudes of the independent variable. Therefore the differential equation and its solution complete with secular terms are modified by making structural changes in both and by expanding the mass in operator-valued terms. The constituent operators of the solution and mass are chosen such that the secular terms are eliminated. The higher order terms in the mass operator are rewritten in terms of the field solution and its first derivative
Extensional Rheology of Entangled Polystyrene Solutions Suggests Importance of Nematic Interactions
DEFF Research Database (Denmark)
Huang, Qian; Javier Alvarez, Nicolas; Matsumiya, Yumi
2013-01-01
We compare the linear and nonlinear rheological response of three entangled polystyrene solutions with the same concentration of polymer, but diluted using different solvents. The three solutions have exactly the same physical tube model parameters when normalized to the same time scale. Although...
Bahrami, Homayoon; Zahedi, Mansour; Moosavi-Movahedi, Ali Akbar; Azizian, Homa; Amanlou, Massoud
2011-03-01
The nature of protein-sorbitol-water interaction in solution at the molecular level, has been investigated using molecular dynamics simulations. In order to do this task, two molecular dynamics simulations of the protein ADH in solution at room temperature have been carried out, one in the presence (about 0.9 M) and another in the absence of sorbitol. The results show that the sorbitol molecules cluster and move toward the protein, and form hydrogen bonds with protein. Also, coating by sorbitol reduces the conformational fluctuations of the protein compared to the sorbitol-free system. Thus, it is concluded that at moderate concentration of sorbitol solution, sorbitol molecules interact with ADH via many H-bonds that prevent the protein folding. In fact, at more concentrated sorbitol solution, water and sorbitol molecules accumulate around the protein surface and form a continuous space-filling network to reduce the protein flexibility. Namely, in such solution, sorbitol molecules can stabilize a misfolded state of ADH, and prevent the protein from folding to its native structure.
Grigoryan, K. R.; Sargsyan, L. S.
2015-12-01
Features of intermolecular interactions in aqueous solutions of gallic acid (GA) are studied by means of densimetry and fluorescence spectroscopy (intrinsic fluorescence, 2D spectra, and excitation/ emission matrix fluorescence spectra, 3D) at 296.15, 301.15, and 306.15 K in the concentration range of 5.88 × 10-4-5.88 × 10-2 mol L-1. It is shown by analyzing the concentration and temperature dependences of the apparent molar volumes and fluorescence parameters of GA that the equilibrium between nonassociated and associated species in the solution and the hydration of these species undergo changes.
The interaction of Np(V), Pu(VI) and Tc(VII) with metal in alkaline solutions
International Nuclear Information System (INIS)
Silin, V.I.; Kareta, A.V.
1998-01-01
The interaction of Np(V), Pu(VI) and Tc(VII) with metal reductants Zn, Cr, Sn and their alloys was investigated in 0.5-4 mol l -1 NaOH solutions in static and dynamic conditions (by filtration of solutions through the column filled with grains of metal). In this paper, it was found that the reduction and succeeding precipitation hydroxides of these elements, on the surface of metal grains from 0.5 to 4 mol l -1 NaOH solutions, gives a decontamination factor (DF) from 1.1 to 67. The best result was achieved for Pu (DF=67) on Cr grains after 2.5 h contact at 60 C with 0.5 mol l -1 NaOH solution containing Pu(VI). Increasing the NaOH concentration, and the addition of chromate ions and complex-forming agents to alkaline solution results in a decrease of the decontamination factor (DF). A better result for Np sorption from 1 mol l -1 NaOH solutions was achieved after longer contact, than for Pu, with Cr and Zn grains. The maximum DF=8.9 was achieved for Tc on a column with Zn grains after filtration with a 3.5 mol l -1 NaOH solution containing Tc(VII). Washing out of Np and Pu, sorbed on the Cr grain surfaces, was achieved using an acid solution (1 mol l -1 HNO 3 ). The technetium was desorbed from metal surface by 10% H 2 O 2 solution. (orig.)
International Nuclear Information System (INIS)
Buczkowski, Adam; Palecz, Bartlomiej
2014-01-01
Highlights: • Calorimetric titration and dilution calorimetry show strong interactions between PAMAM-NH 2 G4 dendrimer and amino acids. • The more polar the amino acid side chain, the more exothermic the effects of the direct interactions with dendrimer. • Macromolecule of PAMAM-NH 2 G4 dendrimer can coordinate 20 to 40 molecules of amino acid. -- Abstract: The interactions of PAMAM-NH 2 G4 dendrimer with selected natural amino acids (Gly, Ala, Val, Leu, Ile, Phe, Ser, Thr, Met, Asn, Gln, Pro and Trp) in aqueous solutions were measured with the use of the techniques of calorimetric titration and dilution calorimetry. The results of calorimetric measurements show strong interactions between PAMAM-NH 2 G4 dendrimer and amino acids with polar substituents. A macromolecule of PAMAM-NH 2 G4 dendrimer can coordinate 20 to 40 molecules of amino acid
Prasad, Dev; Chauhan, Harsh; Atef, Eman
2016-03-07
We are reporting a synergistic effect of combined Eudragit E100 and PVP K90 in precipitation inhibition of indomethacin (IND) in solutions at low polymer concentration, a phenomenon that has significant implications on the usefulness of developing novel ternary solid dispersion of poorly soluble drugs. The IND supersaturation was created by cosolvent technique, and the precipitation studies were performed in the absence and the presence of individual and combined PVP K90 and Eudragit E100. The studies were also done with PEG 8000 as a noninteracting control polymer. A continuous UV recording of the IND absorption was used to observe changes in the drug concentration over time. The polymorphic form and morphology of precipitated IND were characterized by Raman spectroscopy and scanning electron microscopy. The change in the chemical shift in solution (1)H NMR was used as novel approach to probe IND-polymer interactions. Molecular modeling was used for calculating binding energy between IND-polymer as another indication of IND-polymer interaction. Spontaneous IND precipitation was observed in the absence of polymers. Eudragit E100 showed significant inhibitory effect on nuclei formation due to stronger interaction as reflected in higher binding energy and greater change in chemical shift by NMR. PVP K90 led to significant crystal growth inhibition due to adsorption on growing IND crystals as confirmed by modified crystal habit of precipitate in the presence of PVP K90. Combination of polymers resulted in a synergistic precipitation inhibition and extended supersaturation. The NMR confirmed interaction between IND-Eudragit E100 and IND-PVP K90 in solution. The combination of polymers showed similar peak shift albeit using lower polymer concentration indicating stronger interactions. The results established the significant synergistic precipitation inhibition effect upon combining Eudragit E100 and PVP K90 due to drug-polymer interaction.
International Nuclear Information System (INIS)
Ma Hongcai; Ge Dongjie; Yu Yaodong
2008-01-01
Based on the Bäcklund method and the multilinear variable separation approach (MLVSA), this paper nds a general solution including two arbitrary functions for the (2+1)-dimensional Burgers equations. Then a class of new doubly periodic wave solutions for (2+1)-dimensional Burgers equations is obtained by introducing appropriate Jacobi elliptic functions, Weierstrass elliptic functions and their combination in the general solutions (which contains two arbitrary functions). Two types of limit cases are considered. Firstly, taking one of the moduli to be unity and the other zero, it obtains particular wave (called semi-localized) patterns, which is periodic in one direction, but localized in the other direction. Secondly, if both moduli are tending to 1 as a limit, it derives some novel localized excitations (two-dromion solution). (general)
A short proof of increased parabolic regularity
Directory of Open Access Journals (Sweden)
Stephen Pankavich
2015-08-01
Full Text Available We present a short proof of the increased regularity obtained by solutions to uniformly parabolic partial differential equations. Though this setting is fairly introductory, our new method of proof, which uses a priori estimates and an inductive method, can be extended to prove analogous results for problems with time-dependent coefficients, advection-diffusion or reaction diffusion equations, and nonlinear PDEs even when other tools, such as semigroup methods or the use of explicit fundamental solutions, are unavailable.
Diverse Regular Employees and Non-regular Employment (Japanese)
MORISHIMA Motohiro
2011-01-01
Currently there are high expectations for the introduction of policies related to diverse regular employees. These policies are a response to the problem of disparities between regular and non-regular employees (part-time, temporary, contract and other non-regular employees) and will make it more likely that workers can balance work and their private lives while companies benefit from the advantages of regular employment. In this paper, I look at two issues that underlie this discussion. The ...
Sparse structure regularized ranking
Wang, Jim Jing-Yan
2014-04-17
Learning ranking scores is critical for the multimedia database retrieval problem. In this paper, we propose a novel ranking score learning algorithm by exploring the sparse structure and using it to regularize ranking scores. To explore the sparse structure, we assume that each multimedia object could be represented as a sparse linear combination of all other objects, and combination coefficients are regarded as a similarity measure between objects and used to regularize their ranking scores. Moreover, we propose to learn the sparse combination coefficients and the ranking scores simultaneously. A unified objective function is constructed with regard to both the combination coefficients and the ranking scores, and is optimized by an iterative algorithm. Experiments on two multimedia database retrieval data sets demonstrate the significant improvements of the propose algorithm over state-of-the-art ranking score learning algorithms.
'Regular' and 'emergency' repair
International Nuclear Information System (INIS)
Luchnik, N.V.
1975-01-01
Experiments on the combined action of radiation and a DNA inhibitor using Crepis roots and on split-dose irradiation of human lymphocytes lead to the conclusion that there are two types of repair. The 'regular' repair takes place twice in each mitotic cycle and ensures the maintenance of genetic stability. The 'emergency' repair is induced at all stages of the mitotic cycle by high levels of injury. (author)
Regularization of divergent integrals
Felder, Giovanni; Kazhdan, David
2016-01-01
We study the Hadamard finite part of divergent integrals of differential forms with singularities on submanifolds. We give formulae for the dependence of the finite part on the choice of regularization and express them in terms of a suitable local residue map. The cases where the submanifold is a complex hypersurface in a complex manifold and where it is a boundary component of a manifold with boundary, arising in string perturbation theory, are treated in more detail.
Shimizu, S; Furusaka, M
2002-01-01
Small-angle neutron and X-ray scattering from semidilute solutions of poly(N-isopropylacrylamide) in D sub 2 O, methanol and methanol-water mixtures has been measured in the poor solvent regime. The binary and the ternary cluster integrals of polymer segments were determined from the concentration dependence of the correlation length at several temperatures just below the lower critical solution temperature. Then, contributions of segment-segment interactions to the entropy and the enthalpy have been calculated from the temperature dependence of interaction parameters and it has been found that both values are positive in the D sub 2 O and the methanol-water systems at a small content of methanol, while both values are negative in the other system. (orig.)
International Nuclear Information System (INIS)
Shimizu, S.; Kurita, K.; Furusaka, M.
2002-01-01
Small-angle neutron and X-ray scattering from semidilute solutions of poly(N-isopropylacrylamide) in D 2 O, methanol and methanol-water mixtures has been measured in the poor solvent regime. The binary and the ternary cluster integrals of polymer segments were determined from the concentration dependence of the correlation length at several temperatures just below the lower critical solution temperature. Then, contributions of segment-segment interactions to the entropy and the enthalpy have been calculated from the temperature dependence of interaction parameters and it has been found that both values are positive in the D 2 O and the methanol-water systems at a small content of methanol, while both values are negative in the other system. (orig.)
International Nuclear Information System (INIS)
Wang, Xin; Chen, Yong; Cao, Jianli
2015-01-01
In this paper, we utilize generalized Darboux transformation to study higher-order rogue wave solutions of the three-wave resonant interaction equation, which describes the propagation and mixing of waves with different frequencies in weakly nonlinear dispersive media. A general Nth-order rogue wave solution with two characteristic velocities structural parameters and 3N independent parameters under a determined plane-wave background and a specific parameter condition is derived. As an application, we show that four fundamental rogue waves with fundamental, two kinds of line and quadrilateral patterns, or six fundamental rogue waves with fundamental, triangular, two kinds of quadrilateral and circular patterns can emerge in the second-order rogue waves. Moreover, several important wave characteristics including the maximum values, the corresponding coordinate positions of the humps, and the stability problem for some special higher-order rogue wave solutions such as the fundamental and quadrilateral cases are discussed. (paper)
Energy Technology Data Exchange (ETDEWEB)
Yan Zhenning, E-mail: yanzzn@zzu.edu.cn [Department of Chemistry, Zhengzhou University, Zhengzhou, Henan 450001 (China); Sun Ximeng; Li Weiwei; Li Yu [Department of Chemistry, Zhengzhou University, Zhengzhou, Henan 450001 (China); Wang Jianji [Department of Chemistry, Henan Normal University, Xinxiang, Henan 453007 (China)
2011-10-15
Highlights: > Ion-ion and ion-polar group interactions are dominant interactions. > The SDS addition and temperature increase cause a dehydration effect on dipeptides. > The addition of dipeptide in water decreases the c{sub cmc} of SDS. > Enthalpy-entropy compensation takes place during micellization. > Micelle aggregation number was decreased by addition of glutamine dipeptides. - Abstract: Densities, conductivities, and fluorescence spectra of {l_brace}sodium dodecyl sulfate (SDS) + glutamine dipeptide + water{r_brace} mixtures were measured as a function of temperature. The density data have been utilized to calculate apparent molar volumes, standard partial molar volumes (V{sub 2,{phi}}{sup o}), standard partial molar volumes of transfer from water to aqueous SDS solutions ({Delta}{sub t}V{sup o}), the hydration number, partial molar expansibility (E{sub {phi}}{sup o}), and Hepler's constant of glutamine dipeptides. The critical micellar concentration (c{sub cmc}) and the degree of counterion dissociation of SDS micelles obtained from electrical conductivity data have been estimated at various concentrations of glutamine dipeptide. Thermodynamic parameters of micellization of SDS in aqueous dipeptide solutions have been determined from c{sub cmc} values and an enthalpy-entropy compensation effect was observed for the ternary systems. The pyrene fluorescence spectra were used to study the change of micropolarity produced by the interaction of SDS with glutamine dipeptide, and the aggregation behavior of SDS. The results have been interpreted in terms of solute-solvent interactions and structural changes in the mixed solutions.
International Nuclear Information System (INIS)
Arbuzov, B.A.; D'yakonov, V.Yu.; Rochev, V.E.
1975-01-01
Solution of equations for imaginary part of forward scattering amplitude in ladder approximation for theories with lambdaphisup(n),n(>=)4 interaction have been obtained. Two types of diagrams have been considered for lambdaphisup(n) renormalizable theory. It is shown, that the leading singularity is the branch point, which gives the power asymptotics with accuracy up to logarithms. The unrenormalizable theory with n(>=)5 lead to exponentially rising asymptotics
Wang, Ling-Ling; Chen, Jian-Tao; Wang, Long-Fei; Wu, Sha; Zhang, Guang-zhao; Yu, Han-Qing; Ye, Xiao-dong; Shi, Qing-Shan
2017-01-01
Soluble microbial products (SMPs) are of significant concern in the natural environment and in engineered systems. In this work, poly-γ-glutamic acid (γ-PGA), which is predominantly produced by Bacillus sp., was investigated in terms of pH-induced conformational changes and molecular interactions in aqueous solutions; accordingly, its sedimentation coefficient distribution and viscosity were also elucidated. Experimental results indicate that pH has a significant impact on the structure and m...
Regular Single Valued Neutrosophic Hypergraphs
Directory of Open Access Journals (Sweden)
Muhammad Aslam Malik
2016-12-01
Full Text Available In this paper, we define the regular and totally regular single valued neutrosophic hypergraphs, and discuss the order and size along with properties of regular and totally regular single valued neutrosophic hypergraphs. We also extend work on completeness of single valued neutrosophic hypergraphs.
The geometry of continuum regularization
International Nuclear Information System (INIS)
Halpern, M.B.
1987-03-01
This lecture is primarily an introduction to coordinate-invariant regularization, a recent advance in the continuum regularization program. In this context, the program is seen as fundamentally geometric, with all regularization contained in regularized DeWitt superstructures on field deformations
Regularized Label Relaxation Linear Regression.
Fang, Xiaozhao; Xu, Yong; Li, Xuelong; Lai, Zhihui; Wong, Wai Keung; Fang, Bingwu
2018-04-01
Linear regression (LR) and some of its variants have been widely used for classification problems. Most of these methods assume that during the learning phase, the training samples can be exactly transformed into a strict binary label matrix, which has too little freedom to fit the labels adequately. To address this problem, in this paper, we propose a novel regularized label relaxation LR method, which has the following notable characteristics. First, the proposed method relaxes the strict binary label matrix into a slack variable matrix by introducing a nonnegative label relaxation matrix into LR, which provides more freedom to fit the labels and simultaneously enlarges the margins between different classes as much as possible. Second, the proposed method constructs the class compactness graph based on manifold learning and uses it as the regularization item to avoid the problem of overfitting. The class compactness graph is used to ensure that the samples sharing the same labels can be kept close after they are transformed. Two different algorithms, which are, respectively, based on -norm and -norm loss functions are devised. These two algorithms have compact closed-form solutions in each iteration so that they are easily implemented. Extensive experiments show that these two algorithms outperform the state-of-the-art algorithms in terms of the classification accuracy and running time.
International Nuclear Information System (INIS)
Wan, Jiamin; Tokunaga, Tetsu K.
2001-01-01
Leakage of underground tanks containing high-level nuclear waste solutions has been identified at various DOE facilities. The Hanford Site is one the main facilities of concern, with about 2,300 to 3,400 m3 of leaked waste liquids. Radionuclides and other contaminants have been found in elevated concentrations in the vadose zone and groundwater underneath single shell tank farms. We do not currently know the mechanisms responsible for the unexpected deep migration of some contaminants through the vadose zone, and such understanding is urgently needed for planning remediation. Due to the extreme chemical conditions of the tank waste solutions (very high pH, aluminum concentration, and ionic strength), interactions between the highly reactive waste solutions and sediments underneath the tanks can result in dissolution of primary minerals of the sediments and precipitation of secondary phases including colloidal particles. Contaminants can sorb onto and/or co-precipitate with the secondary phases. Therefore transport of strongly associated contaminants on mobile colloids can be substantially greater than without colloids. The overall objective of this research is to improve our understanding on the effects of interactions between the tank waste solution and sediments on deep contaminant migration under Hanford Site conditions. This objective will be achieved through the following four tasks: (1) colloid generation and transport studies, (2) studies on sediment permeability and chemical composition alterations, (3) quantifying associations of contaminants with secondary colloids, and (4) studies on the combined effects of the aforementioned processes on deep contaminant migration
Zhang, Jianbin; Lv, Yan; Wang, Bing; Zhao, Shan; Tan, Mingqian; Lv, Guojun; Ma, Xiaojun
2015-03-02
Mucus layer, a selective diffusion barrier, has an important effect on the fate of drug delivery systems in the gastrointestinal tract. To study the fate of microemulsions in the mucus layer, four microemulsion formulations with different particle sizes and lipid compositions were prepared. The microemulsion-mucin interaction was demonstrated by the fluorescence resonance energy transfer (FRET) method. Moreover, the microemulsions were observed aggregated into micron-sized emulsions by laser confocal microscopy. We concluded the microemulsion-mucin interaction not only led to microemulsions closely adhered to mucins but also destroyed the structure of microemulsions. At last, the diffusion of blank microemulsions and microemulsion-carried drugs (resveratrol and hymecromone) through mucin solutions was determined by the fluorescence recovery after photobleaching (FRAP) method and the Franz diffusion cell method. The results demonstrated the diffusion of microemulsions was significantly hindered by mucin solutions. The particle size of microemulsions had a negligible effect on the diffusion coefficients. However, the type of lipid played an important role, which could form hydrophobic interactions with mucins. Interestingly, microemulsion-carried drugs with different core/shell locations seemed to suffer different fates in the mucin solutions. The drug incorporated in the oil core of microemulsions, resveratrol, was transported through the mucus layer by the carriers, while the drug incorporated in the surfactant shell of microemulsions, hymecromone, was separated from the carriers and diffused toward the epithelium in the form of free molecules.
Bencala, Kenneth E.; Kennedy, Vance C.; Zellweger, Gary W.; Jackman, Alan P.; Avanzino, Ronald J.
1984-01-01
An experimental injection was performed to study the transport of stream water solutes under conditions of significant interaction with streambed sediments in a mountain pool-and-riffle stream. Experiments were conducted in Little Lost Man Creek, Humboldt County, California, in a period of low flow duringwhich only a part of the bank-full channel held active surface flow. The injection of chloride and several trace cations lasted 20 days. In this report we discuss the results of the first 24 hours of the injection and survey the results of the first 10 days. Solute-streambed interactions of two types were observed. First, the physical transport of the conservative tracer, chloride, was affected by intergravel flow and stagnant watt, zones created by the bed relief. Second, the transport of the cations (strontium, potassium, and lithium) was appreciably modified by sorption onto streambed sediment. In the stream the readily observable consequence of the solute-streambed interactions was an attenuation of the dissolved concentration of each of the tracers. The attenuation in the stream channel occurred concurrently with the storage of tracers in the streambed via both physical and chemical processes. All tracers were subsequently present in shallow wells dug several meters from the wetted part of the channel. Sediment samples collected approximately 3 weeks after the start of the injection contained increased concentrations of the injected cations.
Structure and interaction of silk fibroin and graphene oxide in concentrated solution under shear.
Zhang, Chao; Shao, Huili; Luo, Jie; Hu, Xuechao; Zhang, Yaopeng
2018-02-01
Considering the high biocompatibility of regenerated silk fibroin (RSF) and the good enhancement effect of graphene oxide (GO), various RSF/GO composite materials have been previously investigated, and found that GO plays a vital role in the fabrication of high-performance RSF/GO materials. However, its effects on the structure of RSF solution are unclear. Therefore, in this work, we studied the rheological and optical properties, as well as the aggregation behavior of concentrated RSF/GO solution in response to applied shear. The results demonstrated that the presence of GO sheets in RSF solution increased the shear resistance, while delayed the sol-gel transition. Moreover, GO sheets were not favorable to the formation of the ordered structures of RSF. The results from small angle X-ray scattering (SAXS) of RSF/GO solution also showed that the shear process promoted the formation of RSF/GO interface. The data also provided insights into the structural evolution within the mixture solutions, which can be beneficial to the future design and fabrication of nanofiller-reinforced high-performance materials. Copyright © 2017 Elsevier B.V. All rights reserved.
Regularities of praseodymium oxide dissolution in acids
International Nuclear Information System (INIS)
Savin, V.D.; Elyutin, A.V.; Mikhajlova, N.P.; Eremenko, Z.V.; Opolchenova, N.L.
1989-01-01
The regularities of Pr 2 O 3 , Pr 2 O 5 and Pr(OH) 3 interaction with inorganic acids are studied. pH of the solution and oxidation-reduction potential registrated at 20±1 deg C are the working parameters of studies. It is found that the amount of all oxides dissolved increase in the series of acids - nitric, hydrochloric and sulfuric, in this case for hydrochloric and sulfuric acid it increases in the series of oxides Pr 2 O 3 , Pr 2 O 5 and Pr(OH) 3 . It is noted that Pr 2 O 5 has a high value of oxidation-reduction potential with a positive sign in the whole disslolving range. A low positive value of a redox potential during dissolving belongs to Pr(OH) 3 and in the case of Pr 2 O 3 dissloving redox potential is negative. The schemes of dissolving processes which do not agree with classical assumptions are presented
Regularities in Low-Temperature Phosphatization of Silicates
Savenko, A. V.
2018-01-01
The regularities in low-temperature phosphatization of silicates are defined from long-term experiments on the interaction between different silicate minerals and phosphate-bearing solutions in a wide range of medium acidity. It is shown that the parameters of the reaction of phosphatization of hornblende, orthoclase, and labradorite have the same values as for clayey minerals (kaolinite and montmorillonite). This effect may appear, if phosphotization proceeds, not after silicate minerals with a different structure and composition, but after a secondary silicate phase formed upon interaction between silicates and water and stable in a certain pH range. Variation in the parameters of the reaction of phosphatization at pH ≈ 1.8 is due to the stability of the silicate phase different from that at higher pH values.
Karthick, N. K.; Kumbharkhane, A. C.; Joshi, Y. S.; Mahendraprabu, A.; Shanmugam, R.; Elangovan, A.; Arivazhagan, G.
2017-05-01
Dielectric studies using Time Domain Reflectometry method has been carried out on the binary solution of Ethyl acetate (EA) with Chlorobenzene (CBZ) over the entire composition range. Spectroscopic (FTIR and 13C NMR) signatures of neat EA, CBZ and their equimolar binary solution have also been recorded. The results of the spectroscopic studies favour the presence of (CBZ) Csbnd H ⋯ Odbnd C (EA), (EA) methylene Csbnd H ⋯ π electrons (CBZ) and (EA) methyl Csbnd H ⋯ Cl (CBZ) contacts which have been validated using quantum chemical calculations. Dimerization of CBZ has been identified. Presence of β-clusters has been identified in all the solutions. Although EA and CBZ molecules have nearly equal molar volumes, CBZ molecules experience larger hindrance for the rotation than EA molecules. Very small excess dielectric constant (εE) values may be correlated with weak heteromolecular forces and/or closed heteromolecular association.
Interaction of cis-[Ru(DMSO)4Cl2] with acetate-ion in solutions
International Nuclear Information System (INIS)
Buslaeva, T.M.; Rudnitskaya, O.V.; Kabanova, A.G.; Fedorova, G.A.
2000-01-01
Solutions of cis-[Ru(DMSO) 4 Cl 2 ] in water and alcohols in the presence of CH 3 COONa in dependence on concentration and relation of reagents are studied. It is shown that introduction of acetate-ion in solution of cis-[Ru(DMSO) 4 Cl 2 ] in methanol directs to formation of fac-[Ru(DMSO) 3 Cl 3 ] - which can be separated as sodium salt insoluble in methanol. It is necessary to mention that spectrum of solution of cis-[Ru(DMSO) 4 Cl 2 ] in methanol varies in time but these changes are insignificant in comparison with changes taking place in the presence of CH 3 COONa. Compound Na[Ru(DMSO) 3 (CH 3 COO) 2 Cl] is prepared and characterized spectrally for the first time [ru
Energy Technology Data Exchange (ETDEWEB)
Myagchenkov, V A; Kurenkov, V F; Akhmed' yanova, R A [Kazanskij Khimiko-Tekhnologicheskij Inst. (USSR)
1984-02-01
Binding of Cd/sup 2 +/ ions in aqueous solutions of statistical copolymers of acrylamide with cadmium acrylate with different content of ionogenic groups in copolymers was investigated by polarography, conductometry, viscometry and dialysis. It is shown that the degree of binding of Cd/sup 2 +/ ions increases with increasing of the content of ionogenic groups in the copolymer and with decreasing of ionic strength of the solution. The values of the degree of binding of Cd/sup 2 +/ ions obtained by polarography and dialysis show satisfactory agreement.
DEFF Research Database (Denmark)
Sendroiu, I.E.; Mertens, Stijn; Schiffrin, D.J.
2006-01-01
The effects of interparticle distance on the UV-visible absorption spectrum of gold nanocrystals aggregates in aqueous solution have been investigated. The aggregates were produced by ion-templated chelation of omega-mercaptocarboxylic acid ligands covalently attached to the nanoparticles surface....... Variation of the ligand chain length provides control over the interparticle separation in the aggregates. The UV-visible spectra consist typically of a single particle band and a secondary band at higher wavelengths associated with the formation of aggregates in solution. The position of the latter depends...
International Nuclear Information System (INIS)
Mehrdad, Abbas; Shekaari, Hemayat; Niknam, Zahra
2014-01-01
Highlights: • Viscosities of PVP in aqueous solution of IL are measured. • The flow activation energies are calculated. • The flow activation energies are correlated in terms of polymer concentration. • Intrinsic viscosity of PVP is decreased by increasing temperature. - Abstract: Ionic liquids are investigated as solvents for polymerization processes, as plasticizers of various kinds of polymers and as components of the polymeric matrixes. In this research, viscosity of polyvinyl pyrrolidone in aqueous solution of ionic liquid, 1-octyl-3-methyl imidazolium bromide are measured at various temperatures. The flow activation energies are calculated and correlated in terms of polymer concentration. From sign of the initial slope of the activation energy versus polymer concentration at zero concentration, it is concluded that thermodynamic quality of ionic liquid aqueous solutions are reduced by increasing temperature. The value of the intrinsic viscosity of polyvinyl pyrrolidone was determined using Huggins equation and thermodynamic parameters of this polymer were calculated on the basis of intrinsic viscosity. Also the effect of ionic liquid, 1-octyl-3-methyl imidazolium bromide on the thermodynamic parameters of dilute aqueous polyvinyl pyrrolidone solutions, such as (polymer + solvent) interaction parameter, theta temperature, the heat of dilution parameter and the entropy of dilution parameter was investigated. Results suggest that the thermodynamic quality of water was increased slightly by the addition of ionic liquid in aqueous solution of polyvinyl pyrrolidone
ODICIS (One Display for a Cockpit Interactive Solution) - Final public progress report
DEFF Research Database (Denmark)
Bécouarn, Loïc; Dominici, Johanna; Bader, Joachim
The ODICIS project aims at developing a single display cockpit associated with adequate means of interaction. This addresses three current major aeronautics needs: the system architecture flexibility, the useful surface optimisation and the information continuity. Therefore the project will improve...
DEFF Research Database (Denmark)
Khan, Sanaullah; Birch, Johnny; Van Calsteren, Marie-Rose
2018-01-01
Despite a very large number of bacterial exopolysaccharides have been reported, detailed knowledge on their molecular structures and associative interactions with proteins is lacking. Small-angle X-ray scattering, dynamic light scattering and analytical ultracentrifugation (AUC) were used...
General, Interactive Computer Program for the Solution of the Schrodinger Equation
Griffin, Donald C.; McGhie, James B.
1973-01-01
Discusses an interactive computer algorithm which allows beginning students to solve one- and three-dimensional quantum problems. Included is an example of the Thomas-Fermi-Dirac central field approximation. (CC)
Energy Technology Data Exchange (ETDEWEB)
Schlegel, Jennifer; Redzic, Jasmina S.; Porter, Christopher; Yurchenko, Vyacheslav; Bukrinsky, Michael; Labeikovsky, Wladimir; Armstrong, Geoffrey S.; Zhang, Fengli; Isern, Nancy G.; Degregori, James; Hodges, Robert; Eisenmesser, Elan Z.
2009-08-21
The CD147 receptor plays an integral role in numerous diseases by stimulating the expression of several protein families and serving as the receptor for extracellular cyclophilins, however, neither CD147 nor its interactions with its cyclophilin ligands have been well characterized in solution. CD147 is a unique protein in that it can function both at the cell membrane and after being released from cells where it continues to retain activity. Thus, the CD147 receptor functions through at least two mechanisms that include both cyclophilin-independent and cyclophilin-dependent modes of action. In regard to CD147 cyclophilin-independent activity, CD147 homophilic interactions are thought to underlie its activity. In regard to CD147 cyclophilin-dependent activity, cyclophilin/CD147 interactions may represent a novel means of signaling since cyclophilins are also peptidyl-prolyl isomerases.
Interaction Between Some Monosaccharides and Aspartic Acid in Dilute Aqueous Solutions
Kulikova, Galina A.; Parfenyuk, Elena V.
2007-01-01
Interaction between aspartic acid and d-glucose, d-galactose, and d-fructose has been studied by isothermal titration calorimetry, calorimetry of dissolution, and densimetry. It has been found that d-glucose and d-fructose form thermodynamically stable associates with aspartic acid, in contrast to d-galactose. The selectivity in the interaction of aspartic acid with monosaccharides is affected by their stereochemical structures.
Kasavajhala, Koushik; Bikkina, Swetha; Patil, Indrajit; MacKerell, Alexander D.; Priyakumar, U. Deva
2015-01-01
Urea has long been used to investigate protein folding and, more recently, RNA folding. Studies have proposed that urea denatures RNA by participating in stacking interactions and hydrogen bonds with nucleic acid bases. In this study, the ability of urea to form unconventional stacking interactions with RNA bases is investigated using ab initio calculations (RI-MP2 and CCSD(T) methods with the aug-cc-pVDZ basis set). A total of 29 stable nucleobase-urea stacked complexes are identified in which the intermolecular interaction energies (up to −14 kcal/mol) are dominated by dispersion effects. Natural bond orbital (NBO) and atoms in molecules (AIM) calculations further confirm strong interactions between urea and nucleobases. Calculations on model systems with multiple urea and water molecules interacting with a guanine base lead to a hypothesis that urea molecules along with water are able to form cage-like structures capable of trapping nucleic acid bases in extrahelical states by forming both hydrogen bonded and dispersion interactions, thereby contributing to the unfolding of RNA in the presence of urea in aqueous solution. PMID:25668757
Annotation of Regular Polysemy
DEFF Research Database (Denmark)
Martinez Alonso, Hector
Regular polysemy has received a lot of attention from the theory of lexical semantics and from computational linguistics. However, there is no consensus on how to represent the sense of underspecified examples at the token level, namely when annotating or disambiguating senses of metonymic words...... and metonymic. We have conducted an analysis in English, Danish and Spanish. Later on, we have tried to replicate the human judgments by means of unsupervised and semi-supervised sense prediction. The automatic sense-prediction systems have been unable to find empiric evidence for the underspecified sense, even...
Regularity of Minimal Surfaces
Dierkes, Ulrich; Tromba, Anthony J; Kuster, Albrecht
2010-01-01
"Regularity of Minimal Surfaces" begins with a survey of minimal surfaces with free boundaries. Following this, the basic results concerning the boundary behaviour of minimal surfaces and H-surfaces with fixed or free boundaries are studied. In particular, the asymptotic expansions at interior and boundary branch points are derived, leading to general Gauss-Bonnet formulas. Furthermore, gradient estimates and asymptotic expansions for minimal surfaces with only piecewise smooth boundaries are obtained. One of the main features of free boundary value problems for minimal surfaces is t
Regularities of radiation heredity
International Nuclear Information System (INIS)
Skakov, M.K.; Melikhov, V.D.
2001-01-01
One analyzed regularities of radiation heredity in metals and alloys. One made conclusion about thermodynamically irreversible changes in structure of materials under irradiation. One offers possible ways of heredity transmittance of radiation effects at high-temperature transformations in the materials. Phenomenon of radiation heredity may be turned to practical use to control structure of liquid metal and, respectively, structure of ingot via preliminary radiation treatment of charge. Concentration microheterogeneities in material defect structure induced by preliminary irradiation represent the genetic factor of radiation heredity [ru
Interactions between nitrate and chloride in nutrient solutions for substrate grown tomato
Voogt, W.; Sonneveld, C.
2004-01-01
In two successive experiments tomato was grown at different Cl and NO3 concentrations in the root environment with rockwool as a sub-strate. The EC value in the nutrient solution was fairly constant, varying between 3.5 and 4.0 dS m-1 in all treatments. The NO3 concentrations in the treatments
Acetanilide interaction with hydriodic acid in aqueous solutions at 20 and 40 deg C
International Nuclear Information System (INIS)
Erkasov, R.Sh.; Nurakhmetov, N.I.
1990-01-01
Isothermal method was used to study acetanilide solubility in aqueous solutions of hydriodic acid at 20 and 40 deg C. formation of two new anhydrous compounds of 2:1 and 1:1 compositions (anilide: acid molar ratio) was established. Temperature and concentration boundaries of solid phase formation were established for these compounds. Their IR spectroscopic investigation was conducted
Possible mechanisms for interaction of poly electrolytes with ions in aqueous solution
International Nuclear Information System (INIS)
Siyam, T.
1995-01-01
The interaction between the active groups of water soluble poly electrolytes such as polyacrylamide 'neutral polymers PAM', poly sodium acrylate 'anionic polymer PAANA', polyacrylamide-diallyamine-hydrochloride 'cationic polymer PAM-DAA-HCl and polyacrylamide-diallylethylamine-hydrochloride 'cationic polymer PAM-DAEA-HCl' with copper sulphate has been carried out under different experimental conditions. Spectroscopic studies show that the mechanism of the flock formation due to interaction between the polymer and copper sulphate is a bond formation between the active group of polymeric chains and copper sulphate. This bond formation depends on the nature of polymer chain. It was also found that the amide groups form complexes with hydrated cations, while both carboxylate-and ammonium groups interact by ion-exchange mechanism. The same studies were applied on polyacrylamideacrylic acid resin 'PAM-AA' resin and copper sulphate. The obtained results show that the resin interacts by the same mechanism, where the amide groups form a complex with hydrated cations, while the carboxylic group interacts by ion-exchange mechanism. 1 fig., 1 tab
PET regularization by envelope guided conjugate gradients
International Nuclear Information System (INIS)
Kaufman, L.; Neumaier, A.
1996-01-01
The authors propose a new way to iteratively solve large scale ill-posed problems and in particular the image reconstruction problem in positron emission tomography by exploiting the relation between Tikhonov regularization and multiobjective optimization to obtain iteratively approximations to the Tikhonov L-curve and its corner. Monitoring the change of the approximate L-curves allows us to adjust the regularization parameter adaptively during a preconditioned conjugate gradient iteration, so that the desired solution can be reconstructed with a small number of iterations
Directory of Open Access Journals (Sweden)
H. El Boujaady
2017-01-01
Full Text Available The interaction of reactive yellow 4 with Apatitic Tricalcium Phosphate (PTCa has been investigated in aqueous medium to understand the mechanism of adsorption and explore the potentiality of this phosphate toward controlling pollution resulting from textile dyes. Transmission electron microscopy (TEM analysis demonstrates that the adsorbent is composed of needle-like nanoparticles and the SAED pattern exhibits spotted sharp and continuous rings that evidence polycrystalline grains. X-ray diffraction results showed that, the crystallinity of the dye decreased after interaction with RY4 indicatating incorporation of the dye into the micropores and macropores of the adsorbent. The results of Fourier transform infrared (FTIR spectroscopy indicate that the adsorption is due to the electrostatic interaction between the –SO3- groups of dye and the surface of the Phosphate. The desorption efficiency was very high at about 99.4%. The presence of calcium ions favored the adsorption of the dye, while the phosphate ions inhibited it.
Applications of on-line weak affinity interactions in free solution capillary electrophoresis
DEFF Research Database (Denmark)
Heegaard, Niels H H; Nissen, Mogens H; Chen, David D Y
2002-01-01
The impressive selectivity offered by capillary electrophoresis can in some cases be further increased when ligands or additives that engage in weak affinity interactions with one or more of the separated analytes are added to the electrophoresis buffer. This on-line affinity capillary...... electrophoresis approach is feasible when the migration of complexed molecules is different from the migration of free molecules and when separation conditions are nondenaturing. In this review, we focus on applying weak interactions as tools to enhance the separation of closely related molecules, e.g., drug...... enantiomers and on using capillary electrophoresis to characterize such interactions quantitatively. We describe the equations for binding isotherms, illustrate how selectivity can be manipulated by varying the additive concentrations, and show how the methods may be used to estimate binding constants. On...
Energy Technology Data Exchange (ETDEWEB)
Bhattar, S.L.; Kolekar, G.B. [Fluorescence Spectroscopy Research Laboratory, Department of Chemistry, Shivaji University, Kolhapur-416 004, Maharashtra (India); Patil, S.R., E-mail: srp_fsl@rediffmail.co [Fluorescence Spectroscopy Research Laboratory, Department of Chemistry, Shivaji University, Kolhapur-416 004, Maharashtra (India)
2010-03-15
The interaction between salicylic acid (SA) and riboflavin (RF) was studied by Fluorescence Resonance Energy Transfer (FRET) in micellar solution. The riboflavin strongly quenches the intrinsic fluorescence of SA by radiative energy transfer. The extent of energy transfer in sodium dodecyl sulphate (SDS) micellar solution of different concentration is quantified from the energy transfer efficiency data. It is seen that the energy transfer is more efficient in the micellar solution. The critical energy transfer distance (R{sub 0}) was determined from which the mean distance between SA and RF molecules was calculated. The quenching was found to fit into Stern-Volmer relation. The results on variation of Stern-Volmer constant (K{sub sv}) with quencher concentration obtained at different temperatures suggested the formation of complex between SA and RF. The association constant of complex formation was estimated and found to decrease with temperature. The values of thermodynamic parameters DELTAH, DELTAG and DELTAS at different temperatures were estimated and the results indicated that the molecular interaction between SA and RF is electrostatic in nature.
Directory of Open Access Journals (Sweden)
Kevin SCALLAN
2007-11-01
Full Text Available We have demonstrated that the surface plasmon resonance (SPR wavelength of gold nanoparticles suspended in solution can be modified by exposure to elemental mercury at sub parts per million (ppm concentrations in nitrogen. Ultraviolet-visible (UV-vis absorption spectroscopy was used to monitor the wavelength and maximum absorbance of the colloidal solution during and after the exposure process. Transmission electron microscopy (TEM images revealed modifications to the morphology of the particles (size, shape, and extent of aggregation. The results show that the SPR wavelength is blue-shifted and the absorbance is increased with exposure time. After the exposure, the spectra were observed to relax toward their original position suggesting that the detection medium is regenerative.
Berezhkovskii, Alexander M; Bezrukov, Sergey M
2008-05-15
In this paper, we discuss the fluctuation theorem for channel-facilitated transport of solutes through a membrane separating two reservoirs. The transport is characterized by the probability, P(n)(t), that n solute particles have been transported from one reservoir to the other in time t. The fluctuation theorem establishes a relation between P(n)(t) and P-(n)(t): The ratio P(n)(t)/P-(n)(t) is independent of time and equal to exp(nbetaA), where betaA is the affinity measured in the thermal energy units. We show that the same fluctuation theorem is true for both single- and multichannel transport of noninteracting particles and particles which strongly repel each other.
Class of regular bouncing cosmologies
Vasilić, Milovan
2017-06-01
In this paper, I construct a class of everywhere regular geometric sigma models that possess bouncing solutions. Precisely, I show that every bouncing metric can be made a solution of such a model. My previous attempt to do so by employing one scalar field has failed due to the appearance of harmful singularities near the bounce. In this work, I use four scalar fields to construct a class of geometric sigma models which are free of singularities. The models within the class are parametrized by their background geometries. I prove that, whatever background is chosen, the dynamics of its small perturbations is classically stable on the whole time axis. Contrary to what one expects from the structure of the initial Lagrangian, the physics of background fluctuations is found to carry two tensor, two vector, and two scalar degrees of freedom. The graviton mass, which naturally appears in these models, is shown to be several orders of magnitude smaller than its experimental bound. I provide three simple examples to demonstrate how this is done in practice. In particular, I show that graviton mass can be made arbitrarily small.
Non-perturbative solution of a quantum mechanical oscillator interacting with a specific environment
International Nuclear Information System (INIS)
Badralexe, E.; Gupta, R.K.; Scheid, W.
1984-01-01
A quantum mechanical model of an oscillator interacting linearly with an environment is treated by the method of perturbation series expansion. For a special class of environments and interactions, the series is summed up to all orders. An integral equation for the time dependence of the coordinate operator of the oscillator is obtained, which is solved analytically by the method of Laplace transformations. General conditions are stated for a dissipative behaviour of the special class of environments considered. An example, which is widely applicable, is discussed. (author)
Time-resolved interaction investigations of carbocyanine dyes and chlorophyll a in solution
International Nuclear Information System (INIS)
Feller, K.H.; Fassler, D.
1983-01-01
Using a Nd:YAG laser/streak camera system of 30 ps time resolution the quenching of the fluorescence of the carbocyanine dye ICC by chlorophyll a in methanolic solution was investigated. The fluorescence lifetime of ICC decreased within the chlorophyll concentration range 0 - 9x10 - 5 mol/l from 170 ps to 135 ps. The observed very effective fluorescence quenching process suggests that the formation of heteroaggregates from ICC and chlorophyll is responsible for the rapid energy transfer. (author)
Soil solution interactions may limit Pb remediation using P amendments in an urban soil.
Obrycki, John F; Scheckel, Kirk G; Basta, Nicholas T
2017-01-01
Lead (Pb) contaminated soils are a potential exposure hazard to the public. Amending soils with phosphorus (P) may reduce Pb soil hazards. Soil from Cleveland, OH containing 726 ± 14 mg Pb kg -1 was amended in a laboratory study with bone meal and triple super phosphate (TSP) at 5:1 P:Pb molar ratios. Soil was acidified, neturalized and re-acidified to encourage Pb phosphate formation. PRSTM-probes were used to evaluate changes in soil solution chemistry. Soil acidification did not decrease in vitro bioaccessible (IVBA) Pb using either a pH 1.5, 0.4 M glycine solution or a pH 2.5 solution with organic acids. PRSTM-probe data found soluble Pb increased 10-fold in acidic conditions compared to circumnetural pH conditions. In acidic conditions (p = 3-4), TSP treated soils increased detected P 10-fold over untreated soils. Bone meal application did not increase PRSTM-probe detected P, indicating there may have been insufficient P to react with Pb. X-ray absorption spectroscopy suggested a 10% increase in pyromorphite formation for the TSP treated soil only. Treatments increased soil electrical conductivity above 16 mS cm -1 , potentially causing a new salinity hazard. This study used a novel approach by combining the human ingestion endpoint, PRSTM-probes, and X-ray absorption spectroscopy to evaluate treatment efficacy. PRSTM-probe data indicated potentially excess Ca relative to P across incubation steps that could have competed with Pb for soluble P. More research is needed to characterize soil solutions in Pb contaminated urban soils to identify where P treatments might be effective and when competing cations, such as Ca, Fe, and Zn may limit low rate P applications for treating Pb soils. Copyright Â© 2016 Elsevier Ltd. All rights reserved.
Numerical solution of fluid-structure interaction represented by human vocal folds in airflow
Directory of Open Access Journals (Sweden)
Valášek J.
2016-01-01
Full Text Available The paper deals with the human vocal folds vibration excited by the fluid flow. The vocal fold is modelled as an elastic body assuming small displacements and therefore linear elasticity theory is used. The viscous incompressible fluid flow is considered. For purpose of numerical solution the arbitrary Lagrangian-Euler method (ALE is used. The whole problem is solved by the finite element method (FEM based solver. Results of numerical experiments with different boundary conditions are presented.
Numerical solution of fluid-structure interaction represented by human vocal folds in airflow
Valášek, J.; Sváček, P.; Horáček, J.
2016-03-01
The paper deals with the human vocal folds vibration excited by the fluid flow. The vocal fold is modelled as an elastic body assuming small displacements and therefore linear elasticity theory is used. The viscous incompressible fluid flow is considered. For purpose of numerical solution the arbitrary Lagrangian-Euler method (ALE) is used. The whole problem is solved by the finite element method (FEM) based solver. Results of numerical experiments with different boundary conditions are presented.
Molecular dynamics study of interstitial-solute interactions in irradiated Al-based alloys
International Nuclear Information System (INIS)
Doan, N.V.; Lam, N.Q.; Dagens, L.; Adda, Y.
1981-11-01
The stable configurations and binding energies of interstitial and di-interstitial-solute complexes in Al-Be, Al-Ca, Al-K, Al-Li, Al-Mg and Al-Zn alloys were calculated using the molecular dynamics technique in conjunction with interatomic potentials derived entirely from theoretical considerations and not fitted to any experimental data. All the results reported in this work are thus of first-principles nature
Interactions between globular proteins and F-actin in isotonic saline solution.
Lakatos, S; Minton, A P
1991-10-05
Solutions of each of three different globular proteins (cytochrome c, chromophorically labeled serum albumin, and chromophorically labeled aldolase), mixed with another unlabeled globular protein or with fibrous actin, were prepared in pH 8.0 Tris-HCl buffer containing 0.15 M NaCl. Each solution was centrifuged at low speed, at 5 degrees C, until unassociated globular protein in solution achieved sedimentation equilibrium. Individual absorbance gradients of both macrosolutes in the mixtures subsequent to centrifugation were obtained via optical scans of the centrifuge tubes at two wavelengths. The gradients of each macrosolute in mixtures of two globular proteins revealed no association of globular proteins under the conditions of these experiments, but perturbation of the gradients of serum albumin, aldolase, and cytochrome c in the presence of F-actin indicated association of all three globular proteins with F-actin. Perturbation of actin gradients in the presence of serum albumin and aldolase suggested partial depolymerization of the F-actin by the globular protein. Analysis of the data with a simple phenomenological model relating free globular protein, bound globular protein, and total actin concentration provided estimates of the respective equilibrium constants for association of serum albumin and aldolase with F-actin, under the conditions of these experiments, of the order of 0.1 microM-1.
Interactions of Ni and Ca at the calcite-solution interface
International Nuclear Information System (INIS)
Carlsson, T.; Aalto, H.
1996-10-01
The performance assessment of repositories for spent nuclear fuel need, among other things, data describing the solubilities of radionuclides in the near field and far field. The solubility limits are often used in order to estimate the maximum concentrations of radionuclides during their possible transport to the biosphere. The solubilities used are mostly the individual solubilities for pure solids of the actual radionuclides. This way of using solubility limits represents a conservative performance assessment where the estimated nuclide concentrations are unrealistically high. This is acceptable from a performance assessment point of view but very unsatisfactory for an optimal design of the repository. In order to make the assessment more realistic, coprecipitation and solid solution formation should be taken into account. Only solids which are, in geological terms, formed in fast reactions need to be considered, which in practice restricts the number of radionuclide scavengers to calcite and iron(III)oxihydroxide. This work focuses on the Ni coprecipitation with calcite. The systems were studied under anoxic conditions and consisted of calcite-saturated 0.05 M NaCl solutions in equilibrium with synthetic calcite. The solutions were initially spiked with 63 Ni and 45 Ca and the concentrations of these elements were determined using liquid scintillation counting. (18 refs.)
Dai, Lei; Sun, Cuixia; Wang, Di; Gao, Yanxiang
2016-01-01
Lecithin, a naturally small molecular surfactant, which is widely used in the food industry, can delay aging, enhance memory, prevent and treat diabetes. The interaction between zein and soy lecithin with different mass ratios (20:1, 10:1, 5:1, 3:1, 2:1, 1:1 and 1:2) in ethanol-water solution and characterisation of zein and lecithin composite colloidal nanoparticles prepared by antisolvent co-precipitation method were investigated. The mean size of zein-lecithin composite colloidal nanoparticles was firstly increased with the rise of lecithin concentration and then siginificantly decreased. The nanoparticles at the zein to lecithin mass ratio of 5:1 had the largest particle size (263 nm), indicating that zein and lecithin formed composite colloidal nanoparticles, which might aggregate due to the enhanced interaction at a higher proportion of lecithin. Continuing to increase lecithin concentration, the zein-lecithin nanoparticles possibly formed a reverse micelle-like or a vesicle-like structure with zein in the core, which prevented the formation of nanoparticle aggregates and decreased the size of composite nanoparticles. The presence of lecithin significantly reduced the ζ-potential of zein-lecithin composite colloidal nanoparticles. The interaction between zein and lecithin enhanced the intensity of the fluorescence emission of zein in ethanol-water solution. The secondary structure of zein was also changed by the addition of lecithin. Differential scanning calorimetry thermograms revealed that the thermal stability of zein-lecithin nanoparticles was enhanced with the rise of lecithin level. The composite nanoparticles were relatively stable to elevated ionic strengths. Possible interaction mechanism between zein and lecithin was proposed. These findings would help further understand the theory of the interaction between the alcohol soluble protein and the natural small molecular surfactant. The composite colloidal nanoparticles formed in this study can
Dai, Lei; Sun, Cuixia; Wang, Di; Gao, Yanxiang
2016-01-01
Lecithin, a naturally small molecular surfactant, which is widely used in the food industry, can delay aging, enhance memory, prevent and treat diabetes. The interaction between zein and soy lecithin with different mass ratios (20:1, 10:1, 5:1, 3:1, 2:1, 1:1 and 1:2) in ethanol-water solution and characterisation of zein and lecithin composite colloidal nanoparticles prepared by antisolvent co-precipitation method were investigated. The mean size of zein-lecithin composite colloidal nanoparticles was firstly increased with the rise of lecithin concentration and then siginificantly decreased. The nanoparticles at the zein to lecithin mass ratio of 5:1 had the largest particle size (263 nm), indicating that zein and lecithin formed composite colloidal nanoparticles, which might aggregate due to the enhanced interaction at a higher proportion of lecithin. Continuing to increase lecithin concentration, the zein-lecithin nanoparticles possibly formed a reverse micelle-like or a vesicle-like structure with zein in the core, which prevented the formation of nanoparticle aggregates and decreased the size of composite nanoparticles. The presence of lecithin significantly reduced the ζ-potential of zein-lecithin composite colloidal nanoparticles. The interaction between zein and lecithin enhanced the intensity of the fluorescence emission of zein in ethanol-water solution. The secondary structure of zein was also changed by the addition of lecithin. Differential scanning calorimetry thermograms revealed that the thermal stability of zein-lecithin nanoparticles was enhanced with the rise of lecithin level. The composite nanoparticles were relatively stable to elevated ionic strengths. Possible interaction mechanism between zein and lecithin was proposed. These findings would help further understand the theory of the interaction between the alcohol soluble protein and the natural small molecular surfactant. The composite colloidal nanoparticles formed in this study can
Energy Technology Data Exchange (ETDEWEB)
Rana, Malay Kumar; Chandra, Amalendu, E-mail: amalen@iitk.ac.in [Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016 (India)
2015-01-21
Atomistic simulations of model nonpolar nanotubes in a Stockmayer liquid are carried out for varying nanotube diameter and nanotube-solvent interactions to investigate solvophobic interactions in generic dipolar solvents. We have considered model armchair type single-walled nonpolar nanotubes with increasing radii from (5,5) to (12,12). The interactions between solute and solvent molecules are modeled by the well-known Lennard-Jones and repulsive Weeks-Chandler-Andersen potentials. We have investigated the density profiles and microscopic arrangement of Stockmayer molecules, orientational profiles of their dipole vectors, time dependence of their occupation, and also the translational and rotational motion of solvent molecules in confined environments of the cylindrical nanopores and also in their external peripheral regions. The present results of structural and dynamical properties of Stockmayer molecules inside and near atomistically rough nonpolar surfaces including their wetting and dewetting behavior for varying interactions provide a more generic picture of solvophobic effects experienced by simple dipolar liquids without any specific interactions such as hydrogen bonds.
Mörtberg, Ewa; Reuterskiöld, Lena; Tillfors, Maria; Furmark, Tomas; Öst, Lars-Göran
2017-06-01
Culturally validated rating scales for social anxiety disorder (SAD) are of significant importance when screening for the disorder, as well as for evaluating treatment efficacy. This study examined construct validity and additional psychometric properties of two commonly used scales, the Social Phobia Scale and the Social Interaction Anxiety Scale, in a clinical SAD population (n = 180) and in a normal population (n = 614) in Sweden. Confirmatory factor analyses of previously reported factor solutions were tested but did not reveal acceptable fit. Exploratory factor analyses (EFA) of the joint structure of the scales in the total population yielded a two-factor model (performance anxiety and social interaction anxiety), whereas EFA in the clinical sample revealed a three-factor solution, a social interaction anxiety factor and two performance anxiety factors. The SPS and SIAS showed good to excellent internal consistency, and discriminated well between patients with SAD and a normal population sample. Both scales showed good convergent validity with an established measure of SAD, whereas the discriminant validity of symptoms of social anxiety and depression could not be confirmed. The optimal cut-off score for SPS and SIAS were 18 and 22 points, respectively. It is concluded that the factor structure and the additional psychometric properties of SPS and SIAS support the use of the scales for assessment in a Swedish population.
Sachko, A. V.; Zakordonskii, V. P.; Voloshinovskii, A. S.; Golod, T. Yu.
2009-07-01
A complex of physicochemical methods (light scattering, potentiometry, conductometry, viscometry, tensiometry, and fluorescence spectroscopy) were used to show the possibility of formation of intermolecular associates/complexes in systems with likely charged components. The driving forces of such interactions were analyzed and a possible scheme of complex formation between polymethacrylic acid and sodium dodecylbenzenesulfonate was suggested.
Effect of solute interaction on interfacial and grain boundary embrittlement in binary alloys
Czech Academy of Sciences Publication Activity Database
Lejček, Pavel
2013-01-01
Roč. 48, č. 6 (2013), 2574-2580 ISSN 0022-2461 R&D Projects: GA ČR GAP108/12/0144 Institutional research plan: CEZ:AV0Z10100520 Keywords : interfacial segregation * grain boundary embrittlement * binary interaction * modeling * thermodynamics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.305, year: 2013
Extensional rheology of entangled polystyrene solutions suggests importance of nematic interactions
DEFF Research Database (Denmark)
Huang, Qian; Javier Alvarez, Nicolas; Matsumiya, Yumi
Local correlations in the orientation of neighboring molecules have been shown to exist both experimentally and theoretically for polymer melts, blends and networks. Such nematic interactions alter the stress-optic coefficient, but predict no change in the overall stress in long time scales...
Solution for an interaction quench in the Lieb-Liniger Bose gas
De Nardis, J.; Wouters, B.; Brockmann, M.; Caux, J.-S.
2014-01-01
We study a quench protocol where the ground state of a free many-particle bosonic theory in one dimension is let unitarily evolve in time under the integrable Lieb-Liniger Hamiltonian of δ-interacting repulsive bosons. By using a recently proposed variational method, we here obtain the exact
Clinical management of drug-drug interactions in HCV therapy: Challenges and solutions
Burger, D.M.; Back, D.; Buggisch, P.; Buti, M.; Craxi, A.; Foster, G.; Klinker, H.; Larrey, D.; Nikitin, I.; Pol, S. van der; Puoti, M.; Romero-Gomez, M.; Wedemeyer, H.; Zeuzem, S.
2013-01-01
Hepatitis C virus (HCV) infected patients often take multiple co-medications to treat adverse events related to HCV therapy, or to manage other co-morbidities. Drug-drug interactions associated with this polypharmacy are relatively new to the field of HCV pharmacotherapy. With the advent of the
High-order finite difference solution for 3D nonlinear wave-structure interaction
DEFF Research Database (Denmark)
Ducrozet, Guillaume; Bingham, Harry B.; Engsig-Karup, Allan Peter
2010-01-01
This contribution presents our recent progress on developing an efficient fully-nonlinear potential flow model for simulating 3D wave-wave and wave-structure interaction over arbitrary depths (i.e. in coastal and offshore environment). The model is based on a high-order finite difference scheme O...
Directory of Open Access Journals (Sweden)
Langevin D.
2006-12-01
Full Text Available The objective of this work is to study polymer/surfactant interactions in aqueous solution and at the air/water interface. These interations are involved in many physicochemical phenomena, such as colloidal stabilization and wettability which are of major importance in oil application as for exemple drilling muds. More precisely, we have attempted to characterize interactions between a non surface active anionic copolymer (acrylamide/acrylamide sulfonate and an oppositely charged cationic surfactant (C12 TAB. Our results show a synergestic surface tension lowering (coadsorption at extremely low surfactant concentrations (10 to the power of (-3 to 10 to the power of (-1 CMC. At higher concentrations, namely above the so called Critical Aggregation Concentration (CAC, polymer-surfactant complexes form in the bulk and the macromolecules precipitate out of the solution. Foam films made from these mixed solutions are stable while C12TAB films are unstable. Disjoining pressure measurements on mixed films with surfactant concentration two orders of magnitude below the CAC show the existence of long range repulsive forces and a discrete film thickness transition. At the CAC, we obtain mixed films with gel-like networks that are strongly affected by the film thinning rate. L'objectif de cette étude est d'étudier les interactions polymère/tensioactif en solution aqueuse et à l'interface eau/air. Ces interactions interviennent dans de nombreux phénomènes physico-chimiques tels que la stabilisation de suspensions colloïdales et la mouillabilité qui sont d'une importance majeure dans les applications pétrolières comme, par exemple, les boues de forage. Plus précisément, nous avons essayé de caractériser les interactions entre un copolymère anionique n'ayant pas d'activité de surface (acrylamide/acrylamide sulfoné avec un tensioactif de charge opposée cationique (C12TAB. Nos résultats montrent une diminution synergique de la tension
Vijayakumar, Ganesh; Sprague, Michael
2017-11-01
Demonstrating expected convergence rates with spatial- and temporal-grid refinement is the ``gold standard'' of code and algorithm verification. However, the lack of analytical solutions and generating manufactured solutions presents challenges for verifying codes for complex systems. The application of the method of manufactured solutions (MMS) for verification for coupled multi-physics phenomena like fluid-structure interaction (FSI) has only seen recent investigation. While many FSI algorithms for aeroelastic phenomena have focused on boundary-resolved CFD simulations, the actuator-line representation of the structure is widely used for FSI simulations in wind-energy research. In this work, we demonstrate the verification of an FSI algorithm using MMS for actuator-line CFD simulations with a simplified structural model. We use a manufactured solution for the fluid velocity field and the displacement of the SMD system. We demonstrate the convergence of both the fluid and structural solver to second-order accuracy with grid and time-step refinement. This work was funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Wind Energy Technologies Office, under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory.
Interactions of artificial lakes with groundwater applying an integrated MODFLOW solution
El-Zehairy, A. A.; Lubczynski, M. W.; Gurwin, J.
2018-02-01
Artificial lakes (reservoirs) are regulated water bodies with large stage fluctuations and different interactions with groundwater compared with natural lakes. A novel modelling study characterizing the dynamics of these interactions is presented for artificial Lake Turawa, Poland. The integrated surface-water/groundwater MODFLOW-NWT transient model, applying SFR7, UZF1 and LAK7 packages to account for variably-saturated flow and temporally variable lake area extent and volume, was calibrated throughout 5 years (1-year warm-up, 4-year simulation), applying daily lake stages, heads and discharges as control variables. The water budget results showed that, in contrast to natural lakes, the reservoir interactions with groundwater were primarily dependent on the balance between lake inflow and regulated outflow, while influences of precipitation and evapotranspiration played secondary roles. Also, the spatio-temporal lakebed-seepage pattern was different compared with natural lakes. The large and fast-changing stages had large influence on lakebed-seepage and water table depth and also influenced groundwater evapotranspiration and groundwater exfiltration, as their maxima coincided not with rainfall peaks but with highest stages. The mean lakebed-seepage ranged from 0.6 mm day-1 during lowest stages (lake-water gain) to 1.0 mm day-1 during highest stages (lake-water loss) with largest losses up to 4.6 mm day-1 in the peripheral zone. The lakebed-seepage of this study was generally low because of low lakebed leakance (0.0007-0.0015 day-1) and prevailing upward regional groundwater flow moderating it. This study discloses the complexity of artificial lake interactions with groundwater, while the proposed front-line modelling methodology can be applied to any reservoir, and also to natural lake interactions with groundwater.
International Nuclear Information System (INIS)
Kalugin, O. N.; Panchenko, V. G.; V'yunnik, I. N.
2005-01-01
The data of conductometric studies of LiClO 4 , NaClO 4 , NaBPh 4 , and Bu 4 NClO 4 solutions in ethylacetate in the temperature range 5 to 45 deg C are reported. The constants of ionic association resulting in formation of ion pairs and triple ions, as well as limiting molar electric conductivities of the ions and triple ions are determined. It is found that the formation of contact triple ions having mutually interpenetrated structural elements in cavities of each others is characteristic of electrolytes with bulky organic ions. Anomalous temperature dependence of dynamic sizes of the [Na 2 BPh 4 ] + and [Na(BPh 4 ) 2 ] - ions and substantial differences in energy characteristics of inter-ion interactions are revealed during formation of ion pairs and triple ions in ethylacetate solutions of NaBPh 4 [ru
International Nuclear Information System (INIS)
Deng Li; Zhao Yurong; Zhou Peng; Xu Hai; Wang Yanting
2016-01-01
Besides our previous experimental discovery (Zhao Y R, et al . 2015 Langmuir , 31, 12975) that acetonitrile (ACN) can tune the morphological features of nanostructures self-assembled by short peptides KIIIIK (KI4K) in aqueous solution, further experiments reported in this work demonstrate that ACN can also tune the mass of the self-assembled nanostructures. To understand the microscopic mechanism how ACN molecules interfere peptide self-assembly process, we conducted a series of molecular dynamics simulations on a monomer, a cross- β sheet structure, and a proto-fibril of KI4K in pure water, pure ACN, and ACN-water mixtures, respectively. The simulation results indicate that ACN enhances the intra-sheet interaction dominated by the hydrogen bonding (H-bonding) interactions between peptide backbones, but weakens the inter-sheet interaction dominated by the interactions between hydrophobic side chains. Through analyzing the correlations between different groups of solvent and peptides and the solvent behaviors around the proto-fibril, we have found that both the polar and nonpolar groups of ACN play significant roles in causing the opposite effects on intermolecular interactions among peptides. The weaker correlation of the polar group of ACN than water molecule with the peptide backbone enhances H-bonding interactions between peptides in the proto-fibril. The stronger correlation of the nonpolar group of ACN than water molecule with the peptide side chain leads to the accumulation of ACN molecules around the proto-fibril with their hydrophilic groups exposed to water, which in turn allows more water molecules close to the proto-fibril surface and weakens the inter-sheet interactions. The two opposite effects caused by ACN form a microscopic mechanism clearly explaining our experimental observations. (paper)
Effective field theory dimensional regularization
International Nuclear Information System (INIS)
Lehmann, Dirk; Prezeau, Gary
2002-01-01
A Lorentz-covariant regularization scheme for effective field theories with an arbitrary number of propagating heavy and light particles is given. This regularization scheme leaves the low-energy analytic structure of Greens functions intact and preserves all the symmetries of the underlying Lagrangian. The power divergences of regularized loop integrals are controlled by the low-energy kinematic variables. Simple diagrammatic rules are derived for the regularization of arbitrary one-loop graphs and the generalization to higher loops is discussed
Effective field theory dimensional regularization
Lehmann, Dirk; Prézeau, Gary
2002-01-01
A Lorentz-covariant regularization scheme for effective field theories with an arbitrary number of propagating heavy and light particles is given. This regularization scheme leaves the low-energy analytic structure of Greens functions intact and preserves all the symmetries of the underlying Lagrangian. The power divergences of regularized loop integrals are controlled by the low-energy kinematic variables. Simple diagrammatic rules are derived for the regularization of arbitrary one-loop graphs and the generalization to higher loops is discussed.
International Nuclear Information System (INIS)
Iwata, K.; Matsumiya, T.; Sawada, H.; Kawakami, K.
2003-01-01
The method is presented to predict the activity coefficients and the interaction parameters of the solute elements in infinite dilute Si solutions by the use of first-principles calculations based on density functional theory. In this method, the regular solution model is assumed. The calculated activity coefficients in solid Si are converted to those in molten Si by the use of the solid-liquid partition coefficients. Furthermore, the interaction parameters in solid Si solutions are calculated and compared with reported experimental values of those in liquid Si solutions. The results show that the calculated activity coefficients and interaction parameters of Al, Fe, Ti and Pb in Si solutions are in good agreement with the tendency of the experiments. However, the calculations have some quantitative discrepancy from the experiments. It is expected that consideration of the excess entropy would reduce this discrepancy
Dai, Lei; Sun, Cuixia; Wang, Di; Gao, Yanxiang
2016-01-01
Lecithin, a naturally small molecular surfactant, which is widely used in the food industry, can delay aging, enhance memory, prevent and treat diabetes. The interaction between zein and soy lecithin with different mass ratios (20:1, 10:1, 5:1, 3:1, 2:1, 1:1 and 1:2) in ethanol-water solution and characterisation of zein and lecithin composite colloidal nanoparticles prepared by antisolvent co-precipitation method were investigated. The mean size of zein-lecithin composite colloidal nanoparti...
International Nuclear Information System (INIS)
Gonis, Antonios; Daene, Markus W.; Nicholson, Don M.; Stocks, George Malcolm
2012-01-01
We have developed and tested in terms of atomic calculations an exact, analytic and computationally simple procedure for determining the functional derivative of the exchange energy with respect to the density in the implementation of the Kohn Sham formulation of density functional theory (KS-DFT), providing an analytic, closed-form solution of the self-interaction problem in KS-DFT. We demonstrate the efficacy of our method through ground-state calculations of the exchange potential and energy for atomic He and Be atoms, and comparisons with experiment and the results obtained within the optimized effective potential (OEP) method.
Pickering, William; Lim, Chjan
2017-07-01
We investigate a family of urn models that correspond to one-dimensional random walks with quadratic transition probabilities that have highly diverse applications. Well-known instances of these two-urn models are the Ehrenfest model of molecular diffusion, the voter model of social influence, and the Moran model of population genetics. We also provide a generating function method for diagonalizing the corresponding transition matrix that is valid if and only if the underlying mean density satisfies a linear differential equation and express the eigenvector components as terms of ordinary hypergeometric functions. The nature of the models lead to a natural extension to interaction between agents in a general network topology. We analyze the dynamics on uncorrelated heterogeneous degree sequence networks and relate the convergence times to the moments of the degree sequences for various pairwise interaction mechanisms.
2010-12-07
... FARM CREDIT SYSTEM INSURANCE CORPORATION Regular Meeting AGENCY: Farm Credit System Insurance Corporation Board. ACTION: Regular meeting. SUMMARY: Notice is hereby given of the regular meeting of the Farm Credit System Insurance Corporation Board (Board). Date and Time: The meeting of the Board will be held...
Interaction design challenges and solutions for ALMA operations monitoring and control
Pietriga, Emmanuel; Cubaud, Pierre; Schwarz, Joseph; Primet, Romain; Schilling, Marcus; Barkats, Denis; Barrios, Emilio; Vila Vilaro, Baltasar
2012-09-01
The ALMA radio-telescope, currently under construction in northern Chile, is a very advanced instrument that presents numerous challenges. From a software perspective, one critical issue is the design of graphical user interfaces for operations monitoring and control that scale to the complexity of the system and to the massive amounts of data users are faced with. Early experience operating the telescope with only a few antennas has shown that conventional user interface technologies are not adequate in this context. They consume too much screen real-estate, require many unnecessary interactions to access relevant information, and fail to provide operators and astronomers with a clear mental map of the instrument. They increase extraneous cognitive load, impeding tasks that call for quick diagnosis and action. To address this challenge, the ALMA software division adopted a user-centered design approach. For the last two years, astronomers, operators, software engineers and human-computer interaction researchers have been involved in participatory design workshops, with the aim of designing better user interfaces based on state-of-the-art visualization techniques. This paper describes the process that led to the development of those interface components and to a proposal for the science and operations console setup: brainstorming sessions, rapid prototyping, joint implementation work involving software engineers and human-computer interaction researchers, feedback collection from a broader range of users, further iterations and testing.
Rai, Durgesh K.; Beaucage, Gregory; Ratkanthwar, Kedar; Beaucage, Peter; Ramachandran, Ramnath; Hadjichristidis, Nikolaos
2015-01-01
Star polymers provide model architectures to understand the dynamic and rheological effects of chain confinement for a range of complex topological structures like branched polymers, colloids, and micelles. It is important to describe the structure of such macromolecular topologies using small-angle neutron and x-ray scattering to facilitate understanding of their structure-property relationships. Modeling of scattering from linear, Gaussian polymers, such as in the melt, has applied the random phase approximation using the Debye polymer scattering function. The Flory-Huggins interaction parameter can be obtained using neutron scattering by this method. Gaussian scaling no longer applies for more complicated chain topologies or when chains are in good solvents. For symmetric star polymers, chain scaling can differ from ν=0.5(df=2) due to excluded volume, steric interaction between arms, and enhanced density due to branching. Further, correlation between arms in a symmetric star leads to an interference term in the scattering function first described by Benoit for Gaussian chains. In this work, a scattering function is derived which accounts for interarm correlations in symmetric star polymers as well as the polymer-solvent interaction parameter for chains of arbitrary scaling dimension using a hybrid Unified scattering function. The approach is demonstrated for linear, four-arm and eight-arm polyisoprene stars in deuterated p-xylene.
Web mapping: tools and solutions for creating interactive maps of forestry interest
Directory of Open Access Journals (Sweden)
Notarangelo G
2011-12-01
Full Text Available The spread of geobrowsers as tools for displaying geographically referenced information provides insights and opportunities to those who, not being specialists in Geographic Information Systems, want to take advantage from exploration and communication power offered by these software. Through the use of web services such as Google Maps and the use of suitable markup languages, one can create interactive maps starting from highly heterogeneous data and information. These interactive maps can also be easily distributed and shared with Internet users, because they do not need to use proprietary software nor special skills but only a web browser. Unlike the maps created with GIS, whose output usually is a static image, the interactive maps retain all their features to users advantage. This paper describes a web application that, using the Keyhole Markup Language and the free service of Google Maps, produces choropleth maps relating to some forest indicators estimated by the last Italian National Forest Inventory. The creation of a map is done through a simple and intuitive interface. The maps created by users can be downloaded as KML file and can be viewed or modified via the freeware application Google Earth or free and open source GIS software like Quantum GIS. The web application is free and available at www.ricercaforestale.it.
The interaction of lysozyme with caffeine, theophylline and theobromine in solution.
Zhang, Hong-Mei; Tang, Bo-Ping; Wang, Yan-Qing
2010-10-01
The interactions of lysozyme with caffeine (Caf), theophylline (Tph) and theobromine (Tbr) were investigated using UV-Vis absorption, fluorescence, synchronous fluorescence, and three-dimensional fluorescence spectra techniques. The results revealed that Caf (Tph or Tbr) caused the fluorescence quenching of lysozyme by the formation of Caf (Tph or Tbr)-lysozyme complex. The binding constants (K(A)) and thermodynamic parameters (ΔG°, ΔH°, ΔS°) at two different temperatures, the binding locality, and the binding power were obtained. The results showed that the process of binding Caf (Tph or Tbr) to lysozyme was a spontaneous molecular interaction procedure and the hydrophobic and electrostatic interactions play a major role in stabilizing the complex; The distance r between donor (lysozyme) and acceptor (Caf, Tph or Tbr) was obtained according to fluorescence resonance energy transfer. The effect of Caf (Tph or Tbr) on the conformation of lysozyme was analyzed using synchronous fluorescence and three-dimensional fluorescence spectra techniques. The results showed that the binding of Caf (Tph or Tbr) to lysozyme induced some micro-environmental and conformational changes in lysozyme and disturbed the environment of the polypeptide of lysozyme.
Rai, Durgesh K.
2015-07-15
Star polymers provide model architectures to understand the dynamic and rheological effects of chain confinement for a range of complex topological structures like branched polymers, colloids, and micelles. It is important to describe the structure of such macromolecular topologies using small-angle neutron and x-ray scattering to facilitate understanding of their structure-property relationships. Modeling of scattering from linear, Gaussian polymers, such as in the melt, has applied the random phase approximation using the Debye polymer scattering function. The Flory-Huggins interaction parameter can be obtained using neutron scattering by this method. Gaussian scaling no longer applies for more complicated chain topologies or when chains are in good solvents. For symmetric star polymers, chain scaling can differ from ν=0.5(df=2) due to excluded volume, steric interaction between arms, and enhanced density due to branching. Further, correlation between arms in a symmetric star leads to an interference term in the scattering function first described by Benoit for Gaussian chains. In this work, a scattering function is derived which accounts for interarm correlations in symmetric star polymers as well as the polymer-solvent interaction parameter for chains of arbitrary scaling dimension using a hybrid Unified scattering function. The approach is demonstrated for linear, four-arm and eight-arm polyisoprene stars in deuterated p-xylene.
Hassan, Mohsan; Faisal, Abrar; Bhatti, Muhammad Mubashir
2018-02-01
Polyvinyl alcohol (PVA) is an important industrial chemical, which is used in numerous chemical engineering applications. It is important to study and predict the flow behavior of PVA solutions and the role of nanoparticles in heat transfer applications to be used in chemical processes on industrial scale. Therefore, the present study deals with the PVA solution-based non-Newtonian Al2O3-nanofluid flow along with heat transfer over wedge. The power-law model is used for this non-Newtonian nanofluid which exhibited shear-thinning behavior. The influences of PVA and nanoparticles concentrations on the characteristics of velocity and temperature profiles are examined graphically. The impacts of these parameters on wall shear stress and convective heat transfer coefficient are also studied through tabular form. During the numerical computations, the impacts of these parameters on flow index and consistency index along with other physical properties of nanofluid are also considered. In this study, we found an improvement in heat transfer and temperature profile of fluid by distribution of Al2O3 nanoparticles. It is also noticed that resistance between adjacent layers of moving fluid is enhanced due to these nanoparticles which leads to decline in velocity profile and increases in shear stress at wall.
Jenke, Dennis; Couch, Tom; Gillum, Amy; Sadain, Salma
2009-01-01
Material/water equilibrium binding constants (Eb) were determined for 14 organic solutes and 17 plastic raw materials that could be used in pharmaceutical product container systems. Correlations between the measured binding constants and the organic solute's octanol/water and hexane/water partition coefficients were obtained. In general, while the materials examined exhibited a wide range of binding characteristics, the tested materials by and large fell within two broad classes: (1) those that were octanol-like in their binding characteristics, and (2) those that were hexane-like. Materials of the same class (e.g., polypropylenes) generally had binding models that were very similar. Rank ordering of the materials in terms of their magnitude of drug binding (least binding to most binding) was as follows: polypropylene < polyethylene < polyamide < styrene-ethylene-butylene-styrene < copolyester ether elastomer approximately equal to amine-terminated poly fatty acid amide polymer. The utilization of the developed models to estimate drug loss via sorption by the container is discussed.
International Nuclear Information System (INIS)
Howe, L.M.; Swanson, M.L.; Quenneville, A.F.
1978-01-01
The trapping of irradiation-produced defects by solute atoms in Mg crystals was monitored by measuring the displacement of the solute atoms from lattice sites using the backscattering-channeling technique. In Mg-0.2 at.% Ag crystals, irradiation at 30 K with 1 MeVHe + ions resulted in a very large fraction of Ag atoms being displaced from their lattice sites. The Ag atom displacement appeared to be along directions and is attributed to the trapping of migrating Mg interstitial atoms by Ag atoms to form Mg-Ag mixed dumbbells. Recovery of the Ag atom displacements and the irradiation-induced dechanneling increment occurred principally in two stages, 80-160 K (stage III) and 200-280 K (stage IV). Stage III is attributed mainly to some type of interstitial migration and stage IV is attributed to the migration of single vacancies. In contrast to the Mg-Ag results, a very small displaced fraction of Bi atoms occurred in an irradiated Mg-0.08 at.% Bi crystal; hence Mg-Bi mixed dumbbells do not appear to be formed. (author)
Liu, Nan; Wen, Xiao-Yong
2018-03-01
Under consideration in this paper is the Kaup-Newell (KN) lattice equation which is an integrable discretization of the KN equation. Infinitely, many conservation laws and discrete N-fold Darboux transformation (DT) for this system are constructed and established based on its Lax representation. Via the resulting N-fold DT, the discrete multi-dark soliton solutions in terms of determinants are derived from non-vanishing background. Propagation and elastic interaction structures of such solitons are shown graphically. Overtaking interaction phenomena between/among the two, three and four solitons are discussed. Numerical simulations are used to explore their dynamical behaviors of such multi-dark solitons. Numerical results show that their evolutions are stable against a small noise. Results in this paper might be helpful for understanding the propagation of nonlinear Alfvén waves in plasmas.
Directory of Open Access Journals (Sweden)
Raymond E. Lai
2018-04-01
Full Text Available Many drugs, hormones, components of herbal medicines, environmental pesticides and toxins are Solute Carrier family 22 (SLC22 substrates. The last twenty years has seen great progress in determining SLC22 tissue expression profiles, membrane localization, energetics, substrate profiles and biopharmaceutical significance. However, much still remains to be answered in terms of SLC22 family member's roles in ‘normal’ physiology as compared to pathophysiological states, as well as in drug interactions that impact pharmacokinetics, efficacy and toxicity. This review begins with a brief synopsis of SLC22 family discovery, function and tissue expression. Subsequent sections provide examples establishing a role for SLC22 transporters in food-drug, herbal supplement-drug, endogenous substrate-drug and drug–drug interactions. Keywords: Hepatic transport, Nephrotoxicity, Organic anion transporter, Organic cation transporter, Renal transport
International Nuclear Information System (INIS)
Zhang, Jiahai; Li, Xiang; Yao, Bo; Shen, Weiqun; Sun, Hongbin; Xu, Chao; Wu, Jihui; Shi, Yunyu
2007-01-01
Solution structure of the first Src homology (SH) 3 domain of human vinexin (V S H3 1 ) was determined using nuclear magnetic resonance (NMR) method and revealed that it was a canonical SH3 domain, which has a typical β-β-β-β-α-β fold. Using chemical shift perturbation and surface plasmon resonance experiments, we studied the binding properties of the SH3 domain with two different peptides from vinculin hinge regions: P856 and P868. The observations illustrated slightly different affinities of the two peptides binding to V S H3 1 . The interaction between P868 and V S H3 1 belonged to intermediate exchange with a modest binding affinity, while the interaction between P856 and V S H3 1 had a low binding affinity. The structure and ligand-binding interface of V S H3 1 provide a structural basis for the further functional study of this important molecule
Energy Technology Data Exchange (ETDEWEB)
Azar, Richard Julian, E-mail: julianazar2323@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-05-28
Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidation of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.
Directory of Open Access Journals (Sweden)
DEREVIANKO V. N.
2015-10-01
Full Text Available Problem statement. In activating MgO by electrolyte salts, as a result of formation of non water-resist magnesium silicate hydrate are obtained the durable cement stone having the low water-resist. I. P. Vyrodov considers [9; 5], that magnesia cement curing in mixing with sufficiently concentrated (C > 20 % solutions MgCl2 is caused with the crystallization of oxyhydrochloride composition: 3MgO∙MgCl2∙11Н2О, 5MgO∙MgCl2∙13Н2О and 7MgO∙MgCl2∙15Н2О. In the lower concentration parts of MgCl2 solution is formed a transitional compound of Mg[(OHnCl2-n] with isomorphous Mg(OH2 structure. At very low Cl concentration only Mg(OH2 is practically formed. Purpose. The Formation of water-resist magnesium silicate hydrates for obtaining of fast curing and solid structure of the magnesia stone. Conclusion. The dependence of the formation of the magnesia stone from the ratio (MgO/MgCl2 of the magnesia cement (MgO and the magnesium chloride solution (MgCl2 of different density has been identified in order to obtain the best content for oxyhydrochloride 3MgO•MgCl2•11Н2О, 5MgO•MgCl2•13Н2О and magnesium hydroxide (Mg(OH2. In putting into the system MgO∙–∙H2О of the silicic acid or fine ground quartz grains with size of less than 20 – 30 microns, over 1 month for the magnesium silicate hydrates formation is needed, where from 2 to 5 % of the total number of newgrowths are created. The study is proved by the expert opinion, that magnesium silicate hydrates do not have binding properties, unlike calcium silicate hydrates, and the main role in the system curing is played with the Mg(OH2 gel recrystallization, which provides the acceptable stone strength (R ≈ 30MPa in a few years. It has been also established, that in mixing of cement with low concentration MgO solutions of less than 1,5 mol/l (or 13% 1,1g/sm3, the final product in the stone structure is Mg(OH2. With increasing the sealer (MgCl2 solution there is formed by turn in
Directory of Open Access Journals (Sweden)
Марина Анатоліівна Рябікіна
2016-07-01
Full Text Available Modern industry uses a lot of elements as additives to improve the service characteristics of metal products that are to be used for various purposes. These elements can be divided into two groups: the first group includes the elements interacting with iron and improving its characteristics (alloying elements, and the second group includes the elements, that modify the characteristics of the structure and properties in an undesirable direction. These are trace elements: S, P, O, As, and others in steel. The negative impact of these elements shows itself as banding, the formation of non-metallic inclusions, flakes, grain boundary segregations et al. The influence of the elements of the both groups on the properties of steel depends on the nature and level of interatomic interaction in the alloy. Computational and analytical study of the major impurity elements in steel impact on the interatomic bond strength and the probability of forming complexes, clusters, and chemical compounds with the basic alloying elements in the steel has been carried out in the work. The theoretical parameter which defines the strength of the ion-covalent bond of two atoms: non-metallic – metallic is the electronegativity of elements. The electronegativity difference of the metal and non-metallic elements increasing, the ionic bonding and thermodynamic stability of these compounds increase. On the other hand, concentration of valent electrons is a universal characteristic of an atomic element which determines many of its properties, and especially the energy of interatomic interaction. Energy calculations of pairwise interatomic impurity elements: H, C, N, S, P, As interaction with Fe and major alloying elements in steel: Mn, Cr, Si, V, Al, Ti, W, Cu, Mo, Nb were made. It has been stated that all the impurity elements except phosphorus, hydrogen and arsenic have sufficient high adhesion with the majority of the metal elements in the modern steels. Phosphorus does
International Nuclear Information System (INIS)
Myllykylae, E.; Ollila, K.
2011-01-01
The aim of these experiments is to investigate the potential reduction of U(VI) carbonate and hydroxide complexes by aqueous Fe(II). This reduction phenomenon could be important under the disposal conditions of spent fuel. If groundwater enters the copper/iron canister, alpha radiolysis of the water may locally induce oxidizing conditions on the surface of UO 2 fuel, leading to the dissolution of UO 2 as more soluble U(VI) species. A potential reducing agent in the intruding water is Fe(II)(aq) from anaerobic corrosion of the copper/iron canister. The reduction of U(VI) to U(IV) would substantially decrease the solubility of U as well as co-precipitate other actinides and radionuclides. The interaction experiments were conducted in 0.01 M NaCl and 0.002 M NaHCO 3 solutions using an initial uranium concentration of either 8.4 x 10 -8 or 4.2 x 10 -7 mol/L with an initial Fe(II) concentration of 1.8 x 10 -6 in the NaCl solutions and 1.3 x 10 -6 mol/L in the NaHCO 3 solutions. Only after an equilibration period for U(VI) complexation was Fe(II) added to the solutions. The reaction times varied from 1 week to 5 months. For extra protection against O 2 , even inside a glove-box (N 2 atmosphere), the plastic reaction vessels were closed in metallic containers. The concentrations of U, Fe TOT and Fe(II) were analysed as a function of time for unfiltered, micro- and ultrafiltered samples. In addition, the precipitate on the ultrafilters was analysed with ESEM-EDS. The evolution of pH and Eh values was measured. The oxidation state of U in solution was preliminarily analysed for chosen periods. The results of the tests in 0.01 M NaCl showed an initial rapid decrease in U concentration after the addition of Fe(II) to the solution. The U found on test vessel walls at the end of the reaction periods, as well as the ESEM-EDS analyses of the filtered precipitates from the test solutions, showed that precipitation of U had occurred. The oxidation state analyses showed the presence
Exact solution and thermodynamics of a spin chain with long-range elliptic interactions
International Nuclear Information System (INIS)
Finkel, Federico; González-López, Artemio
2014-01-01
We solve in closed form the simplest (su(1|1)) supersymmetric version of Inozemtsev's elliptic spin chain, as well as its infinite (hyperbolic) counterpart. The solution relies on the equivalence of these models to a system of free spinless fermions and on the exact computation of the Fourier transform of the resulting elliptic hopping amplitude. We also compute the thermodynamic functions of the finite (elliptic) chain and their low temperature limit and show that the energy levels become normally distributed in the thermodynamic limit. Our results indicate that at low temperatures the su(1|1) elliptic chain behaves as a critical XX model and deviates in an essential way from the Haldane–Shastry chain. (paper)
On NO3-H2O interactions in aqueous solutions and at interfaces
International Nuclear Information System (INIS)
Dang, Liem X.; Chang, Tsun-Mei; Roeselova, Martina; Garrett, Bruce C.; Tobias, Douglas J.
2006-01-01
Constrained molecular dynamics technique was employed to investigate the transport of a nitrate ion across the water liquid/vapor interface. We developed the nitrate ion-water polarizable potential capable of describing well the solvation properties of the hydrated nitrate ion. The computed free energy profile for the transfer of the nitrate ion across the air/water interface increases monotonically as the nitrate ion approaches the Gibbs dividing surface from the bulk liquid side. The computed density profiles of 1M KNO3 salt solution slab indicate that the nitrate and potassium ions are both found below the aqueous interface. Upon analyzing the results, we can conclude that the probability of finding the nitrate anion at the aqueous interface is quite small
International Nuclear Information System (INIS)
Nguyen Minh Khue; Solyom, J.
1980-03-01
The novel method proposed by one of the authors to calculate exactly the response functions of the one-dimensional Tomonaga-model is described in more detail. The method is generalized for the case of a system of coupled chains where both the interchain and interchain interactions have forward scattering components only. The model does not show real phase transition at any finite temperature indicating that the interchain backward scattering or hopping is needed to have an ordering of the chains at finite temperature. (author)
Liu, Yaqing; Wen, Xiaoyong
2018-05-01
In this paper, a generalized (3+1)-dimensional B-type Kadomtsev-Petviashvili (gBKP) equation is investigated by using the Hirota’s bilinear method. With the aid of symbolic computation, some new lump, mixed lump kink and periodic lump solutions are derived. Based on the derived solutions, some novel interaction phenomena like the fission and fusion interactions between one lump soliton and one kink soliton, the fission and fusion interactions between one lump soliton and a pair of kink solitons and the interactions between two periodic lump solitons are discussed graphically. Results might be helpful for understanding the propagation of the shallow water wave.
Perturbation theory of intermolecular interactions: What is the problem, are there solutions?
International Nuclear Information System (INIS)
Adams, W.H.
1990-01-01
We review the nature of the problem in the framework of Rayleigh-Schroedinger perturbation theory (the polarization approximation) considering explicitly two examples: the interaction of two hydrogen atoms and the interaction of Li with H. We show, in agreement with the work of Claverie and of Morgan and Simon, that the LiH problem is dramatically different from the H 2 problem. In particular, the physical states of LiH are higher in energy than an infinite number of discrete, unphysical states and they are buried in a continuum of unbound, unphysical states, which starts well below the lowest physical state. Clavrie has shown that the perturbation expansion, under these circumstances, is likely to converge to an unphysical state of lower energy than the physical ground state, if it converges at all. We review, also, the application of two classes of exchange perturbation theory to LiH and larger systems. We show that the spectra of three Eisenschitz-London (EL) class, exchange perturbation theories have no continuum of unphysical states overlaying the physical states and no discrete, unphysical states below the lowest physical state. In contrast, the spectra of two Hirschfelder-Silbey class theories differ hardly at all from that found with the polarization approximation. Not one of the EL class of perturbation theories, however, eliminates all of the discrete unphysical states
Ensemble manifold regularization.
Geng, Bo; Tao, Dacheng; Xu, Chao; Yang, Linjun; Hua, Xian-Sheng
2012-06-01
We propose an automatic approximation of the intrinsic manifold for general semi-supervised learning (SSL) problems. Unfortunately, it is not trivial to define an optimization function to obtain optimal hyperparameters. Usually, cross validation is applied, but it does not necessarily scale up. Other problems derive from the suboptimality incurred by discrete grid search and the overfitting. Therefore, we develop an ensemble manifold regularization (EMR) framework to approximate the intrinsic manifold by combining several initial guesses. Algorithmically, we designed EMR carefully so it 1) learns both the composite manifold and the semi-supervised learner jointly, 2) is fully automatic for learning the intrinsic manifold hyperparameters implicitly, 3) is conditionally optimal for intrinsic manifold approximation under a mild and reasonable assumption, and 4) is scalable for a large number of candidate manifold hyperparameters, from both time and space perspectives. Furthermore, we prove the convergence property of EMR to the deterministic matrix at rate root-n. Extensive experiments over both synthetic and real data sets demonstrate the effectiveness of the proposed framework.
Energy Technology Data Exchange (ETDEWEB)
Mora, C. [Departamento de Matematicas, Unidad Profesional Interdisciplinaria de Biotecnologia, IPN, Av. Acueducto s/n Barrio La Laguna Ticoman, 07340 Mexico D.F. (Mexico)]. E-mail: cmora@acei.upibi.ipn.mx; Pimentel, L.O. [Departamento de Fisica, Universidad Autonoma Metropolitana-lztapalapa, A.P. 44-534, 09340Mexico, D.F. (Mexico)]. E-mail: lopr@xanum.uam.mx
2003-07-01
In this work we present homogeneous and isotropic cosmological solutions for the low energy limit of string theory with a self interacting potential for the scalar field. For a potential that is a linear combination of two exponential, a family of exact solutions are found for the different spatial curvatures. Among this family a non singular accelerating solution for positive curvature is singled out and the violation of the energy conditions for that solution is studied, and also its astrophysical consequences. The string coupling for this solution is finite. (Author)
International Nuclear Information System (INIS)
Liu Min; Wang Lili; Zhu Lanying; Li Hui; Sun Dezhi; Di Youying; Li Linwei
2010-01-01
The mixing enthalpies of N-glycylglycine with xylitol and their respective enthalpies of dilution in aqueous sodium chloride and potassium chloride solutions have been determined by using flow-mix isothermal microcalorimetry at the temperature of 298.15 K. These experimental results have been used to determine the heterotactic enthalpic interaction coefficients (h xy , h xxy , and h xyy ) according to the McMillan-Mayer theory. It has been found that the heterotactic enthalpic pairwise interaction coefficients h xy between N-glycylglycine and xylitol in aqueous sodium chloride and potassium chloride solutions are negative and become less negative with an increase in the molality of sodium chloride or potassium chloride. The results are discussed in terms of solute-solute and solute-solvent interactions.
Energy Technology Data Exchange (ETDEWEB)
Liu Min, E-mail: panpanliumin@163.co [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Wang Lili [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Zhu Lanying [College of Life Science and Bioengineering, Liao Cheng University, Liaocheng, Shandong 252059 (China); Li Hui; Sun Dezhi; Di Youying; Li Linwei [College of Chemistry and Chemical Engineering, Liao Cheng University, Liaocheng, Shandong 252059 (China)
2010-07-15
The mixing enthalpies of N-glycylglycine with xylitol and their respective enthalpies of dilution in aqueous sodium chloride and potassium chloride solutions have been determined by using flow-mix isothermal microcalorimetry at the temperature of 298.15 K. These experimental results have been used to determine the heterotactic enthalpic interaction coefficients (h{sub xy}, h{sub xxy}, and h{sub xyy}) according to the McMillan-Mayer theory. It has been found that the heterotactic enthalpic pairwise interaction coefficients h{sub xy} between N-glycylglycine and xylitol in aqueous sodium chloride and potassium chloride solutions are negative and become less negative with an increase in the molality of sodium chloride or potassium chloride. The results are discussed in terms of solute-solute and solute-solvent interactions.
O'Reilly, John W; Shaw, Matthew J; Dicinoski, Greg W; Grosse, Andrew C; Miura, Yasuyuki; Haddad, Paul R
2002-07-01
A method for the separation of the polythionates (SxO6(2-), x = 3-5) in gold thiosulfate leach solutions using ion-interaction chromatography with conductivity and ultraviolet (UV) detection is described. Polythionates were eluted within 18 min using an eluent comprising an acetonitrile step gradient at 0.0 min from 15% v/v to 28% v/v, 3 mM TBAOH, and 2.5 mM sodium carbonate, operated using a Dionex NS1-5 micron column with guard. The developed method was capable of separating the gold thiosulfate complex ion in standard solutions, but quantification of this species in realistic leach solutions proved impractical due to a self-elution effect that caused the gold peak to be eluted as a broad band. Detection limits for polythionates using a 10 microL injection volume ranged between 1-6 mg L(-1) (5-23 microM) for conductivity and 0.8-13 mg L(-1) (4-68 microM) for UV detection, based on a signal-to-noise ratio of 2. Calibration was linear over the ranges 5-2000, 10-2000 and 25-2500 mg L(-1) for trithionate, tetrathionate and pentathionate, respectively. The technique was applied successfully to leach liquors containing 0.5 M ammonium thiosulfate, 2 M ammonia, 0.05 M copper sulfate and 20 % m/v gold ore.
Groothuis, Dennis R; Vavra, Michael W; Schlageter, Kurt E; Kang, Eric W-Y; Itskovich, Andrea C; Hertzler, Shannon; Allen, Cathleen V; Lipton, Howard L
2007-01-01
We examined the roles of diffusion, convection and capillary transporters in solute removal from extracellular space (ECS) of the brain. Radiolabeled solutes (eight with passive distribution and four with capillary or cell transporters) were injected into the brains of rats (n=497) and multiple-time point experiments measured the amount remaining in brain as a function of time. For passively distributed compounds, there was a relationship between lipid:water solubility and total brain efflux:diffusional efflux, which dominated when k(p), the transcapillary efflux rate constant, was >10(0) h(-1); when 10(-1)transporters. The total efflux rate constant, k(eff), was the sum of a passive component (k(p)=0.0018 h(-1)), a convective component (k(csf)=0.2 h(-1)), and a variable, concentration-dependent component (k(x)=0 to 0.45 h(-1)). Compounds with cell membrane transporters had longer clearance half times as did an oligonucleotide, which interacted with cell surface receptors. Manipulation of physiologic state (n=35) did not affect efflux, but sucrose efflux half time was longer with pentobarbital anesthesia (24 h) than with no anesthesia or ketamine-xylazine anesthesia (2 to 3 h). These results show that solute clearance from normal brain ECS may involve multiple physiologic pathways, may be affected by anesthesia, and suggests that convection-mediated efflux may be manipulated to increase or decrease drug clearance from brain.
DG-FEM solution for nonlinear wave-structure interaction using Boussinesq-type equations
DEFF Research Database (Denmark)
Engsig-Karup, Allan Peter; Hesthaven, Jan; Bingham, Harry B.
2008-01-01
equations in complex and curvilinear geometries which amends the application range of previous numerical models that have been based on structured Cartesian grids. The Boussinesq method provides the basis for the accurate description of fully nonlinear and dispersive water waves in both shallow and deep...... waters within the breaking limit. To demonstrate the current applicability of the model both linear and mildly nonlinear test cases are considered in two horizontal dimensions where the water waves interact with bottom-mounted fully reflecting structures. It is established that, by simple symmetry...... considerations combined with a mirror principle, it is possible to impose weak slip boundary conditions for both structured and general curvilinear wall boundaries while maintaining the accuracy of the scheme. As is standard for current high-order Boussinesq-type models, arbitrary waves can be generated...
Numerical solutions to the critical state in a magnet-high temperature superconductor interaction
Energy Technology Data Exchange (ETDEWEB)
Ruiz-Alonso, D; Coombs, T A; Campbell, A M [Cambridge University Engineering Department, Trumpington Street, Cambridge CB2 1PZ (United Kingdom)
2005-02-01
This paper presents an algorithm to simulate the electromagnetic behaviour of devices containing high temperature superconductors in axially symmetric problems. The numerical method is built within the finite element method. The electromagnetic properties of HTSCs are described through the critical-state model. Measurements of the axial force between a permanent magnet and a melt-textured YBCO puck are obtained in order to validate the method. This simple system is modelled so that the proposed method obtains the current distribution and electromagnetic fields in the HTSC. The forces in the interaction between the magnet and the HTSC puck can then be calculated. A comparison between experimental and simulation results shows good matching. The simplification of using the critical-state model and ignoring flux creep in this type of configuration is also explored.
Patwardhan, Avinash R
2016-01-01
Physician-industry relationships have come a long way since serious debates began after a 1990 Senate Committee on Labor and Human Resources report on the topic. On one side, the Sun Shine Act of 2007, now a part of the Patient Protection and Affordable Care Act that mandates disclosure of payments and gifts to the physicians, has injected more transparency into the relationships, and on the other side, numerous voluntary self-regulation guidelines have been instituted to protect patients. However, despite these commendable efforts, problem persists. Taking the specific case of physician-pharmaceutical sales representative (PSR) interactions, also called as detailing, where the PSRs lobby physicians to prescribe their brand drugs while bringing them gifts on the side, an August 2016 article concluded that gifts as small as $20 are associated with higher prescribing rates. A close examination reveals the intricacies of the relationships. Though PSRs ultimately want to push their drugs, more than gifts, they also bring the ready-made synthesized knowledge about the drugs, something the busy physicians, starving for time to read the literature themselves, find hard to let go. Conscientious physicians are not unaware of the marketing tactics. And yet, physicians too are humans. It is also the nature of their job that requires an innate cognitive dissonance to be functional in medical practice, a trait that sometimes works against them in case of PSR interactions. Besides, PSRs too follow the dictates of the shareholders of their companies. Therefore, if they try to influence physicians using social psychology, it is a job they are asked to do. The complexity of relationships creates conundrums that are hard to tackle. This commentary examines various dimensions of these relationships. In the end, a few suggestions are offered as a way forward. © The Author(s) 2016.
Viscoelastic fluid-structure interactions between a flexible cylinder and wormlike micelle solution
Dey, Anita A.; Modarres-Sadeghi, Yahya; Rothstein, Jonathan P.
2018-06-01
It is well known that when a flexible or flexibly mounted structure is placed perpendicular to the flow of a Newtonian fluid, it can oscillate due to the shedding of separated vortices at high Reynolds numbers. Unlike Newtonian fluids, the flow of viscoelastic fluids can become unstable even at infinitesimal Reynolds numbers due to a purely elastic flow instability that can occur at large Weissenberg numbers. Recent work has shown that these elastic flow instabilities can drive the motion of flexible sheets. The fluctuating fluid forces exerted on the structure from the elastic flow instabilities can lead to a coupling between an oscillatory structural motion and the state of stress in the fluid flow. In this paper, we present the results of an investigation into the flow of a viscoelastic wormlike micelle solution past a flexible circular cylinder. The time variation of the flow field and the state of stress in the fluid are shown using a combination of particle image tracking and flow-induced birefringence images. The static and dynamic responses of the flexible cylinder are presented for a range of flow velocities. The nonlinear dynamics of the structural motion is studied to better understand an observed transition from a symmetric to an asymmetric structural deformation and oscillation behavior.
UV laser interaction with a fluorescent dye solution studied using pulsed digital holography.
Amer, Eynas; Gren, Per; Sjödahl, Mikael
2013-10-21
A frequency tripled Q-switched Nd-YAG laser (wavelength 355 nm, pulse duration 12 ns) has been used to pump Coumarin 153 dye solved in ethanol. Simultaneously, a frequency doubled pulse (532 nm) from the same laser is used to probe the solvent perpendicularly resulting in a gain through stimulated laser induced fluorescence (LIF) emission. The resulting gain of the probe beam is recorded using digital holography by blending it with a reference beam on the detector. Two digital holograms without and with the pump beam were recorded. Intensity maps were calculated from the recorded digital holograms and used to calculate the gain of the probe beam due to the stimulated LIF. In addition numerical data of the local temperature rise was calculated from the corresponding phase maps using Radon inversion. It was concluded that about 15% of the pump beam energy is transferred to the dye solution as heat while the rest is consumed in the radiative process. The results show that pulsed digital holography is a promising technique for quantitative study of fluorescent species.
International Nuclear Information System (INIS)
Bogdan, M.; Farcas, S.I.; Bojita, M.
1999-01-01
Modern biomedical research leads to revealing insights into the molecular activity of many therapeutic molecules. An interesting activity at the organ or cellular level, however, is not sufficient to turn a molecule into an usable drug. Problems such as limited solubility or stability can make impossible to transpose interesting in vitro properties of an experimental compound to an in vivo situation. Various physico - chemical methods have been used to improve aqueous solubility of poorly soluble drugs and to increase the life of unstable drugs, such as adjustment of pH of the aqueous solution, the complexation of drugs with various cyclodextrins and the formation of gels or emulsions. In this paper, we report a 1 H NMR study of the complex formed between naproxen and ibuprofen with β - cyclodextrin in aqueous medium. Our results confirm that inclusion occurs. Analysis of our data by the continuous variation method shows that the complexes have 1 : 1 stoichiometry. The association constants for the 1 : 1 complexes were calculated at different temperatures by non - linear least squares regression analysis of the observed changes in the chemical shifts of the drugs and β - cyclodextrin 1 H NMR lines as a function of β - cyclodextrin concentration. Thermodynamic parameters were obtained by using the temperature dependence of the association constants. Finally, based on the experimentally obtained data, the most probable structure of the investigated complexes is discussed. (authors)
Solution structure of tensin2 SH2 domain and its phosphotyrosine-independent interaction with DLC-1.
Directory of Open Access Journals (Sweden)
Kun Dai
Full Text Available Src homology 2 (SH2 domain is a conserved module involved in various biological processes. Tensin family member was reported to be involved in tumor suppression by interacting with DLC-1 (deleted-in-liver-cancer-1 via its SH2 domain. We explore here the important questions that what the structure of tensin2 SH2 domain is, and how it binds to DLC-1, which might reveal a novel binding mode.Tensin2 SH2 domain adopts a conserved SH2 fold that mainly consists of five β-strands flanked by two α-helices. Most SH2 domains recognize phosphorylated ligands specifically. However, tensin2 SH2 domain was identified to interact with nonphosphorylated ligand (DLC-1 as well as phosphorylated ligand.We determined the solution structure of tensin2 SH2 domain using NMR spectroscopy, and revealed the interactions between tensin2 SH2 domain and its ligands in a phosphotyrosine-independent manner.
Singular tachyon kinks from regular profiles
International Nuclear Information System (INIS)
Copeland, E.J.; Saffin, P.M.; Steer, D.A.
2003-01-01
We demonstrate how Sen's singular kink solution of the Born-Infeld tachyon action can be constructed by taking the appropriate limit of initially regular profiles. It is shown that the order in which different limits are taken plays an important role in determining whether or not such a solution is obtained for a wide class of potentials. Indeed, by introducing a small parameter into the action, we are able circumvent the results of a recent paper which derived two conditions on the asymptotic tachyon potential such that the singular kink could be recovered in the large amplitude limit of periodic solutions. We show that this is explained by the non-commuting nature of two limits, and that Sen's solution is recovered if the order of the limits is chosen appropriately
Energy Technology Data Exchange (ETDEWEB)
Varfolomeev, Mikhail A.; Rakipov, Ilnaz T. [Chemical Institute, Kazan Federal University, Kremlevskaya 18, Kazan 420008 (Russian Federation); Acree, William E., E-mail: acree@unt.edu [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Brumfield, Michela [Department of Chemistry, 1155 Union Circle # 305070, University of North Texas, Denton, TX 76203-5017 (United States); Abraham, Michael H. [Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
2014-10-20
Highlights: • Enthalpies of solution measured for 48 solutes dissolved in mesitylene. • Enthalpies of solution measured for 81 solutes dissolved in p-xylene. • Abraham model correlations derived for enthalpies of solvation of solutes in mesitylene. • Abraham model correlations derived for enthalpies of solvation of solutes in p-xylene. • Hydrogen-bonding enthalpies reported for interactions of aromatic hydrocarbons with hydrogen-bond acidic solutes. - Abstract: Enthalpies of solution at infinite dilution of 48 organic solutes in mesitylene and 81 organic solutes in p-xylene were measured using isothermal solution calorimeter. Enthalpies of solvation for 92 organic vapors and gaseous solutes in mesitylene and for 130 gaseous compounds in p-xylene were determined from the experimental and literature data. Abraham model correlations are determined from the experimental enthalpy of solvation data. The derived correlations describe the experimental gas-to-mesitylene and gas-to-p-xylene solvation enthalpies to within average standard deviations of 1.87 kJ mol{sup −1} and 2.08 kJ mol{sup −1}, respectively. Enthalpies of X-H⋯π (X-O, N, and C) hydrogen bond formation of proton donor solutes (alcohols, amines, chlorinated hydrocarbons etc.) with mesitylene and p-xylene were calculated based on the Abraham solvation equation. Obtained values are in good agreement with the results determined using conventional methods.
International Nuclear Information System (INIS)
Ezhova, Zh.A.; Tananaev, I.V.; Koval', E.M.
1983-01-01
A study was made on the interaction in the LaCl 3 -KPO 3 -H 2 O and NdCl 3 -KPO 3 -H 2 O systems at 0 deg C by methods of solubility of residual concentrations and measurement of the pH value. The formation of binary KLa 2 (PO 3 ) 7 x10H 2 O and KLa(PO 3 ) 4 X5H 2 O lanthanum- and potassium polyphosphates, as well as KNd 2 (PO 3 ) 7 X10H 2 O and KNd(PO 3 ) 4 X5H 2 O neodymium- apd potassiUm polyphasphates was established. Chemical, paper-chromatographic, infrared spectroscopic, X-ray diffraction and differential thermal analyses of the prepared compoUnds were conducted. Anhydrous binary lanthanum- and neodymium polyphosphates with potassium-=Kla(PO 3 ) 4 , KNd(PO 3 ) 4 , KLa 2 (PO 3 ) 7 and KNd 2 x(PO 3 ) 7 - eere prepared
Molecular dynamics study of interstitial-solute interactions in irradiated alloys
International Nuclear Information System (INIS)
Lam, N.Q.; Doan, N.V.; Adda, Y.
1980-01-01
The molecular dynamics technique has been used, in conjunction with the interionic potentials of Dagens et al, to study the stability, configuration, binding, and induced migration of mixed dumbbells in an irradiated Al-Zn alloy. For the purpose of comparisons, self-interstitials in pure Al were also investigated. The Al-Al and Al-Zn interactions were described by pair potentials which extended to ninth-neighbour distances. Both the self-interstitial dumbbell and the mixed dumbbell were found to be stable in the configuration. The formation energy of the self-interstitial is 2.89 eV and the mixed-dumbbell binding energy is 0.38 eV. As a result of this strong binding, the threshold energy required to induce the migration of the mixed dumbbell is about 1.2 eV, which is significantly larger than the minimum energy of about 0.15 eV transferred to a self-interstitial to induce its jumps in pure Al. Caging motions of the mixed dumbbell were observed. The present computer-simulation results are compared with experimental measurements. (author)
Directory of Open Access Journals (Sweden)
Wu Jihui
2007-09-01
Full Text Available Abstract Background Brd2 is a transcriptional regulator and belongs to BET family, a less characterized novel class of bromodomain-containing proteins. Brd2 contains two tandem bromodomains (BD1 and BD2, 46% sequence identity in the N-terminus and a conserved motif named ET (extra C-terminal domain at the C-terminus that is also present in some other bromodomain proteins. The two bromodomains have been shown to bind the acetylated histone H4 and to be responsible for mitotic retention on chromosomes, which is probably a distinctive feature of BET family proteins. Although the crystal structure of Brd2 BD1 is reported, no structure features have been characterized for Brd2 BD2 and its interaction with acetylated histones. Results Here we report the solution structure of human Brd2 BD2 determined by NMR. Although the overall fold resembles the bromodomains from other proteins, significant differences can be found in loop regions, especially in the ZA loop in which a two amino acids insertion is involved in an uncommon π-helix, termed πD. The helix πD forms a portion of the acetyl-lysine binding site, which could be a structural characteristic of Brd2 BD2 and other BET bromodomains. Unlike Brd2 BD1, BD2 is monomeric in solution. With NMR perturbation studies, we have mapped the H4-AcK12 peptide binding interface on Brd2 BD2 and shown that the binding was with low affinity (2.9 mM and in fast exchange. Using NMR and mutational analysis, we identified several residues important for the Brd2 BD2-H4-AcK12 peptide interaction and probed the potential mechanism for the specific recognition of acetylated histone codes by Brd2 BD2. Conclusion Brd2 BD2 is monomeric in solution and dynamically interacts with H4-AcK12. The additional secondary elements in the long ZA loop may be a common characteristic of BET bromodomains. Surrounding the ligand-binding cavity, five aspartate residues form a negatively charged collar that serves as a secondary binding site
Ferencz, S. B.; Cardenas, M. B.; Neilson, B. T.; Watson, J.
2017-12-01
A majority of the world's largest river systems are regulated by dams. In addition to being used for water resources management and flood prevention, many large dams are also used for hydroelectric power generation. In the United States, dams account for 7% of domestic electricity, and hydropower accounts for 16% of worldwide electricity production. To help meet electricity demand during peak usage times, hydropower utilities often increase their releases of water during high demand periods. This practice, termed hydropeaking, can cause large transient flow regimes downstream of hydroelectric dams. These transient flow increases can result in order of magnitude daily fluctuations in discharge, and the released water can have different thermal and chemical properties than ambient river water. As hydropeaking releases travel downstream, the temporary rise in stage and increase in discharge can enhance surface water-groundwater (SW-GW) exchange between the river and its alluvial aquifer. This dam-induced SW-GW exchange, combined with hydrodynamic attenuation and heat exchange processes, result in complex responses downstream. The dam-regulated Lower Colorado River downstream of Austin, TX was used as a natural laboratory to observe SW-GW interactions and downstream transport of water, heat, and solutes under hydropeaking conditions. To characterize SW-GW interactions, well transects were installed in the banks of the river to observe exchanges between the river and alluvial aquifer. The well transects were installed at three different distances from the dam (15km, 35km, and 80km). At each well transect conductivity, temperature, and pressure sensors were deployed in the monitoring wells and in the channel. Additional conductivity and temperature sensors were deployed along the study reach to provide a more detailed record of heat and solute transport during hydropeaking releases. The field data spans over two months of daily dam releases that were punctuated by two
Regularized Regression and Density Estimation based on Optimal Transport
Burger, M.
2012-03-11
The aim of this paper is to investigate a novel nonparametric approach for estimating and smoothing density functions as well as probability densities from discrete samples based on a variational regularization method with the Wasserstein metric as a data fidelity. The approach allows a unified treatment of discrete and continuous probability measures and is hence attractive for various tasks. In particular, the variational model for special regularization functionals yields a natural method for estimating densities and for preserving edges in the case of total variation regularization. In order to compute solutions of the variational problems, a regularized optimal transport problem needs to be solved, for which we discuss several formulations and provide a detailed analysis. Moreover, we compute special self-similar solutions for standard regularization functionals and we discuss several computational approaches and results. © 2012 The Author(s).
Adaptive Regularization of Neural Classifiers
DEFF Research Database (Denmark)
Andersen, Lars Nonboe; Larsen, Jan; Hansen, Lars Kai
1997-01-01
We present a regularization scheme which iteratively adapts the regularization parameters by minimizing the validation error. It is suggested to use the adaptive regularization scheme in conjunction with optimal brain damage pruning to optimize the architecture and to avoid overfitting. Furthermo......, we propose an improved neural classification architecture eliminating an inherent redundancy in the widely used SoftMax classification network. Numerical results demonstrate the viability of the method...
Qian, Qin; Hao, Jie; Ma, Wenjie; Yu, Ping; Mao, Lanqun
2016-04-01
Direct selective sensing of arginine in central nervous systems remains very essential to understanding of the molecular basis of some physiological events. This study presents the first demonstration on a simple yet effective method for arginine sensing with gold nanoparticles (Au-NPs) as the signal readout. The rationale for the method is based on the pH-dependent feature of the interionic interaction between cysteine and arginine. At pH 6.0, cysteine can only interact with arginine through the ion-pair interaction and such interaction can lead to the changes in both the solution color and UV-vis spectrum of the cysteine-protected Au-NPs upon the addition of arginine. These changes are further developed into an analytical strategy for effective sensing of arginine by rationally controlling the pH values of Au-NP dispersions with the ratio of the absorbance at 650 nm (A 650) to that at 520 nm (A 520) (A 650/A 520) as a parameter for analysis. The method is responsive to arginine without the interference from other species in the cerebral system; under the optimized conditions, the A 650/A 520 values are linear with the concentration of arginine within a concentration range from 0.80 to 64 μM, yet remain unchanged with the addition of other kinds of amino acids or the species in the central nervous system into the Au-NPs dispersion containing cysteine. The method demonstrated here is reliable and robust and could thus be used for detection of the increase of arginine in central nervous systems.
International Nuclear Information System (INIS)
Liu, Rong-Xiang; Tian, Bo; Liu, Li-Cai; Qin, Bo; Lü, Xing
2013-01-01
In this paper we investigate a fourth-order dispersive nonlinear Schrödinger equation, which governs the dynamics of a one-dimensional anisotropic Heisenberg ferromagnetic spin chain with the octuple–dipole interaction in condensed-matter physics as well as the alpha helical proteins with higher-order excitations and interactions in biophysics. Beyond the existing constraint, upon the introduction of an auxiliary function, bilinear forms and N-soliton solutions are constructed with the Hirota method. Asymptotic analysis on the two-soliton solutions indicates that the soliton interactions are elastic. Soliton velocity varies linearly with the coefficient of discreteness and higher-order magnetic interactions. Bound-state solitons can also exist under certain conditions. Period of a bound-state soliton is inversely correlated to the coefficient of discreteness and higher-order magnetic interactions. Interactions among the three solitons are all pairwise elastic
International Nuclear Information System (INIS)
Mohamed, AbdAllah A.; Bakr, Moustafa F.; Abd El-Fattah, Khaled A.
2003-01-01
The interactions between the amino acids (glycine and L-threonine) with some rare earth metal ions (Pr 3+ , Nd 3+ , Eu 3+ , Gd 3+ , Dy 3+ , Ho 3+ and Yb 3+ ) were studied at a wide range from ionic strengths (0.07-0.32 M KNO 3 ) and temperatures (25-45 deg. C) in aqueous solutions by using Bjerrum potentiometric method. The stoichiometric and thermodynamic stability constants were calculated as well as the standard thermodynamic parameters (ΔG deg., ΔH deg. and ΔS deg. ) for all possible reactions that occur. The degree of formation (n-bar) for all studied systems was determined and discussed. The thermodynamic parameters differences (ΔΔG deg., ΔΔH deg. and ΔΔS deg. ) were calculated and discussed to determine the factors which control these complexation processes from the thermodynamic point of view
Yan, Xue-Wei; Tian, Shou-Fu; Dong, Min-Jie; Wang, Xiu-Bin; Zhang, Tian-Tian
2018-05-01
We consider the generalised dispersive modified Benjamin-Bona-Mahony equation, which describes an approximation status for long surface wave existed in the non-linear dispersive media. By employing the truncated Painlevé expansion method, we derive its non-local symmetry and Bäcklund transformation. The non-local symmetry is localised by a new variable, which provides the corresponding non-local symmetry group and similarity reductions. Moreover, a direct method can be provided to construct a kind of finite symmetry transformation via the classic Lie point symmetry of the normal prolonged system. Finally, we find that the equation is a consistent Riccati expansion solvable system. With the help of the Jacobi elliptic function, we get its interaction solutions between solitary waves and cnoidal periodic waves.
Fort, Charles; Fu, Christopher D.; Weichselbaum, Noah A.; Bardet, Philippe M.
2015-12-01
To deploy optical diagnostics such as particle image velocimetry or planar laser-induced fluorescence (PLIF) in complex geometries, it is beneficial to use index-matched facilities. A binary mixture of para-cymene and cinnamaldehyde provides a viable option for matching the refractive index of acrylic, a common material for scaled models and test sections. This fluid is particularly appropriate for large-scale facilities and when a low-density and low-viscosity fluid is sought, such as in fluid-structure interaction studies. This binary solution has relatively low kinematic viscosity and density; its use enables the experimentalist to select operating temperature and to increase fluorescence signal in PLIF experiments. Measurements of spectral and temperature dependence of refractive index, density, and kinematic viscosity are reported. The effect of the binary mixture on solubility control of Rhodamine 6G is also characterized.
Directory of Open Access Journals (Sweden)
Abolfazl Semnani
2006-12-01
Full Text Available Spectrophotometric and electrochemical studies concerning the interaction of cryptand 222 with DDQ and I2 have been performed in ethanol solution. In the case of DDQ, the results are indicative of the formation of C222¬+ and DDQ- through an equilibrium reaction. The results of I2 indicate the formation of I2-ethanol complex and I3- in the absence of C222. In the presence of C222, the formation of C222I¬+ and I3- through a non-equilibrium reaction is confirmed. The equilibrium constant of the redox reaction between DDQ and C222 has been calculated from the absorbance mole ratio data, using the nonlinear least square program “KINFIT”. The electrochemical reversibility of I-/I2 couple and irreversibility of DDQ/DDQ- is indicated by amperometry. The behavior of DDQ and I2 has been compared. A comparison with aprotic solvents has also been made.
DEFF Research Database (Denmark)
Lee, D; Oh, E S; Woods, A
1998-01-01
Syndecan-4, a transmembrane heparan sulfate proteoglycan, is a coreceptor with integrins in cell adhesion. It has been suggested to form a ternary signaling complex with protein kinase Calpha and phosphatidylinositol 4,5-bisphosphate (PIP2). Syndecans each have a unique, central, and variable (V......) region in their cytoplasmic domains, and that of syndecan-4 is critical to its interaction with protein kinase C and PIP2. Two oligopeptides corresponding to the variable region (4V) and whole domain (4L) of syndecan-4 cytoplasmic domain were synthesized for nuclear magnetic resonance (NMR) studies. Data...... and dynamical simulated annealing calculations. The 4V peptide in the presence of PIP2 formed a compact dimer with two twisted strands packed parallel to each other and the exposed surface of the dimer consisted of highly charged and polar residues. The overall three-dimensional structure in solution exhibits...
Directory of Open Access Journals (Sweden)
R.Akiyama
2007-12-01
Full Text Available The potential of mean force (PMF between like-charged colloidal particles immersed in aqueous electrolyte solution is studied using the integral equation theory. Solvent molecules are modeled as neutral hard spheres, and ions and colloidal particles are taken to be charged hard spheres. The Coulomb potentials for ion-ion, ion-colloidal particle, and colloidal particle-colloidal particle pairs are divided by the dielectric constant of water. This simple model is employed to account for the effects of solvent granularity neglected in the so-called primitive model. The van der Waals attraction between colloidal particles, which is an essential constituent of conventional DLVO theory, is omitted in the present model. Nevertheless, when the electrolyte concentration is sufficiently high, attractive regions appear in the PMF. In particular, the interaction at small separations is significantly attractive and the contact of colloidal particles is stabilized. This interesting behavior arises from the effects of the translational motion of solvent molecules.
Bruce, Ellen E.; van der Vegt, Nico F. A.
2018-06-01
Non-polarizable force fields for hydrated ions not always accurately describe short-range ion-ion interactions, frequently leading to artificial ion clustering in bulk aqueous solutions. This can be avoided by adjusting the nonbonded anion-cation or cation-water Lennard-Jones parameters. This approach has been successfully applied to different systems, but the parameterization is demanding owing to the necessity of separate investigations of each ion pair. Alternatively, polarization effects may effectively be accounted for using the electronic continuum correction (ECC) of Leontyev et al. [J. Chem. Phys. 119, 8024 (2003)], which involves scaling the ionic charges with the inverse square-root of the water high-frequency dielectric permittivity. ECC has proven to perform well for monovalent salts as well as for divalent salts in water. Its performance, however, for multivalent salts with higher valency remains unexplored. The present work illustrates the applicability of the ECC model to trivalent K3PO4 and divalent K2HPO4 in water. We demonstrate that the ECC models, without additional tuning of force field parameters, provide an accurate description of water-mediated interactions between salt ions. This results in predictions of the osmotic coefficients of aqueous K3PO4 and K2HPO4 solutions in good agreement with experimental data. Analysis of ion pairing thermodynamics in terms of contact ion pair (CIP), solvent-separated ion pair, and double solvent-separated ion pair contributions shows that potassium-phosphate CIP formation is stronger with trivalent than with divalent phosphate ions.
Lavrentiev regularization method for nonlinear ill-posed problems
International Nuclear Information System (INIS)
Kinh, Nguyen Van
2002-10-01
In this paper we shall be concerned with Lavientiev regularization method to reconstruct solutions x 0 of non ill-posed problems F(x)=y o , where instead of y 0 noisy data y δ is an element of X with absolut(y δ -y 0 ) ≤ δ are given and F:X→X is an accretive nonlinear operator from a real reflexive Banach space X into itself. In this regularization method solutions x α δ are obtained by solving the singularly perturbed nonlinear operator equation F(x)+α(x-x*)=y δ with some initial guess x*. Assuming certain conditions concerning the operator F and the smoothness of the element x*-x 0 we derive stability estimates which show that the accuracy of the regularized solutions is order optimal provided that the regularization parameter α has been chosen properly. (author)
International Nuclear Information System (INIS)
Bouzid, M.
2010-01-01
Porous materials, especially the unsaturated ones, are complex systems in which several physicochemical parameters interact (eg relative humidity, T C, pore solution composition, geometry of the pore network). The precipitation of secondary phases inside and the associated changes (e.g. topology of the porous spaces) are important to understand for several applied topics: civil engineering, soil science or geology of deep wastes disposal. This experimental work was undertaken to better understand the mechanisms linking geochemical phase transitions and physicochemical properties of multiphasic porous media. The precipitation of salts in porous synthetic materials allowed us to identify two types of geochemistry-geomechanics coupling: the crystallization pressure (compression phenomenon, already known in the literature), and the capillary traction. These secondary precipitates are also responsible for a porous networks heterogenization which modifies the transfer functions. But we also show that the portions of liquid may be isolated by salts 'corks' and thus develop new thermochemical properties. In particular, we have observed cavitation events in some of these occluded solutions which indicate that they underwent a metastable superheated state. Finally, differential extraction experiments showed that the solubility changes with the pore size, and an interpretation based on pore geometry (solid curvature) has been proposed. Some evidence that these phenomena may actually be active in natural processes were collected, and this extension to the natural environment must now be treated extensively. (authors)
Muniruzzaman, Muhammad; Rolle, Massimo
2017-02-01
This study investigates the effects of compound-specific diffusion/dispersion and electrochemical migration on transient solute transport in saturated porous media. We conducted laboratory bench-scale experiments, under advection-dominated regimes (seepage velocity: 0.5, 5, 25 m/d), in a quasi two-dimensional flow-through setup using pulse injection of multiple tracers (both uncharged and ionic species). Extensive sampling and measurement of solutes' concentrations (˜1500 samples; >3000 measurements) were performed at the outlet of the flow-through setup, at high spatial and temporal resolution. The experimental results show that compound-specific effects and charge-induced Coulombic interactions are important not only at low velocities and/or for steady state plumes but also for transient transport under high flow velocities. Such effects can lead to a remarkably different behavior of measured breakthrough curves also at very high Péclet numbers. To quantitatively interpret the experimental results, we used four modeling approaches: classical advection-dispersion equation (ADE), continuous time random walk (CTRW), dual-domain mass transfer model (DDMT), and a multicomponent ionic dispersion model. The latter is based on the multicomponent formulation of coupled diffusive/dispersive fluxes and was used to describe and explain the electrostatic effects of charged species. Furthermore, we determined experimentally the temporal profiles of the flux-related dilution index. This metric of mixing, used in connection with the traditional solute breakthrough curves, proved to be useful to correctly distinguish between plume spreading and mixing, particularly for the cases in which the sole analysis of integrated concentration breakthrough curves may lead to erroneous interpretation of plume dilution.
Luo, Y M; Yan, W D; Christie, P
2001-01-01
A pot experiment was conducted to study soil solution dynamics of Cu and Zn in a Cu/Zn-polluted soil as influenced by gamma-irradiation and Cu-Zn interaction. A slightly acid sandy loam was amended with Cu and Zn (as nitrates) either singly or in combination (100 mg Cu and 150 mg Zn kg(-1) soil) and was then gamma-irradiated (10 kGy). Unamended and unirradiated controls were included, and spring barley (Hordeum vulgare L. cv. Forrester) was grown for 50 days. Soil solution samples obtained using soil moisture samplers immediately before transplantation and every ten days thereafter were used directly for determination of Cu, Zn, pH and absorbance at 360 nm (A360). Cu and Zn concentrations in the solution of metal-polluted soil changed with time and were affected by gamma-irradiation and metal interaction. gamma-Irradiation raised soil solution Cu substantially but generally decreased soil solution Zn. These trends were consistent with increased dissolved organic matter (A360) and solution pH after gamma-irradiation. Combined addition of Cu and Zn usually gave higher soil solution concentrations of Cu or Zn compared with single addition of Cu or Zn in gamma-irradiated and non-irradiated soils, indicating an interaction between Cu and Zn. Cu would have been organically complexed and consequently maintained a relatively high concentration in the soil solution under higher pH conditions. Zn tends to occur mainly as free ion forms in the soil solution and is therefore sensitive to changes in pH. The extent to which gamma-irradiation and metal interaction affected solubility and bioavailability of Cu and Zn was a function of time during plant growth. Studies on soil solution metal dynamics provide very useful information for understanding metal mobility and bioavailability.
2010-09-02
... FARM CREDIT SYSTEM INSURANCE CORPORATION Regular Meeting AGENCY: Farm Credit System Insurance Corporation Board. SUMMARY: Notice is hereby given of the regular meeting of the Farm Credit System Insurance Corporation Board (Board). DATE AND TIME: The meeting of the Board will be held at the offices of the Farm...
Online co-regularized algorithms
Ruijter, T. de; Tsivtsivadze, E.; Heskes, T.
2012-01-01
We propose an online co-regularized learning algorithm for classification and regression tasks. We demonstrate that by sequentially co-regularizing prediction functions on unlabeled data points, our algorithm provides improved performance in comparison to supervised methods on several UCI benchmarks
DEFF Research Database (Denmark)
Khan, Sanaullah; Birch, Johnny; Harris, Pernille
strongly with these HePSs. β-lactoglobulin exists as a dimer at pH 4 in the absence of HePSs. When mixed with HePSs, SAXS analysis showed that β-lactoglobulin formed large aggregates. DLS also showed formation of large aggregates of β-lactoglobulin with HePSs, thus validating SAXS data. Turbidity and AUC...... heteroexopolysaccharides (HePS-1–HePS-4) from lactic acid bacteria (LAB) and their interactions with β-lactoglobulin. We have previously shown that these HePSs exhibited a compact conformation in solution. Here, SAXS data for HePSs (HePS-1–HePS-4) complexes with β-lactoglobulin showed that β-lactoglobulin aggregated...... data indicated that both soluble and insoluble BLG–HePSs complexes were formed. This study provides new insights into the role of molecular structures in associative interactions between HePSs and BLG which has relevance for various industrial applications....
International Nuclear Information System (INIS)
Villegas-Pañeda, Ximena; Pérez-Casas, Silvia; Hernández-Baltazar, Efrén; Chávez-Castellanos, Angel E.
2014-01-01
Graphical abstract: - Highlights: • Interactions in mixed micelles to be used as drug carriers were studied. • We tested this system to nanoencapsulate the metronidazole as a drug model. • Characteristic concentrations for the micelle formation process were obtained. • The micelles formation in all cases is spontaneous, and entropy driven. • Thermodynamic properties of demicellization for the mixed micelles were determined. - Abstract: (Surfactant + polymer) systems play an important role in drug delivery. They control the drug release rate by improving solubility, minimizing degradation, contributing to the reduction of toxicity and facilitating drug administration. Physicochemical properties of surfactant/polymer systems used in controlled drug release are affected by the composition of the mixture. The study of the physicochemical behavior of these mixtures allows the design of more suitable drug pharmaceutical formulation according to its chemical structure. In this paper, critical micelle concentration (CMC), saturation concentration (C 2 ), critical aggregation concentration (CAC) and thermodynamic parameters, such as enthalpy (ΔH), Gibbs free energy (ΔG) and the temperature multiplied by entropy (TΔS) for the demicellization process were determined by isothermal titration calorimetry (ITC), for octyl-β-D-glucopyranoside (OGP) and hydroxyethyl-cellulose (HEC) aqueous solutions in order to construct a phase diagram suitable for the study of the interactions in each region and to choose the appropriate system for drug delivery. The interpretation of the results is supported by the analysis of particle size measurements by dynamic light scattering (DLS)
Schmidt, M.; Martinez, C. E.
2017-12-01
Adsorption of biomolecule rich supramolecular complexes onto mineral surfaces plays an important role in the development of organo-mineral associations in soils. In this study, a series of supramolecular complexes of a model nucleic acid (deoxyribonucleic acid (DNA)) and protein (bovine serum albumin (BSA)) are synthesized, characterized and exposed to goethite to probe their adsorption behavior. To synthesize DNA/BSA complexes, a fixed DNA concentration (0.1 mg/mL) was mixed with a range of BSA concentrations (0.025-0.5 mg/mL) in 5 mM KCl at pH=5.0. Circular dichroism spectroscopy demonstrates strong, cooperative, Hill-type binding between DNA and BSA (Ka= 4.74 x 105 M-1) with DNA saturation achieved when BSA concentration reaches 0.4 mg/mL. Dynamic light scattering measurements of DNA/BSA complexes suggest binding accompanies disruption of DNA-DNA intermolecular electrostatic repulsion, resulting in a decrease of the DNA slow relaxation mode with increasing amount of BSA. Zeta potential measurements show increasing amounts of BSA lead to a reduction of negative charge on DNA/BSA complexes, in line with light scattering results. In situ attenuated total reflectance Fourier transform infrared spectroscopic studies of adsorption of DNA/BSA complexes onto goethite show that complexation of BSA with DNA appears to hinder direct coordination of DNA backbone phosphodiester groups with goethite, relative to DNA by itself. Furthermore, increasing amount of BSA (up to 0.4 mg/mL) in DNA/BSA complexes enhances DNA adsorption, possibly as a result of reduced repulsion between adsorbed DNA helices. When BSA concentration exceeds 0.4 mg/mL, a decrease in adsorbed DNA is observed. We hypothesize that this discrepancy in behavior between systems with BSA concentrations below and above saturation of DNA is caused by initial fast adsorption of loosely associated BSA on goethite, restricting access to goethite surface sites. Overall, these results highlight the impact of solution
Parekh, Ankit
Sparsity has become the basis of some important signal processing methods over the last ten years. Many signal processing problems (e.g., denoising, deconvolution, non-linear component analysis) can be expressed as inverse problems. Sparsity is invoked through the formulation of an inverse problem with suitably designed regularization terms. The regularization terms alone encode sparsity into the problem formulation. Often, the ℓ1 norm is used to induce sparsity, so much so that ℓ1 regularization is considered to be `modern least-squares'. The use of ℓ1 norm, as a sparsity-inducing regularizer, leads to a convex optimization problem, which has several benefits: the absence of extraneous local minima, well developed theory of globally convergent algorithms, even for large-scale problems. Convex regularization via the ℓ1 norm, however, tends to under-estimate the non-zero values of sparse signals. In order to estimate the non-zero values more accurately, non-convex regularization is often favored over convex regularization. However, non-convex regularization generally leads to non-convex optimization, which suffers from numerous issues: convergence may be guaranteed to only a stationary point, problem specific parameters may be difficult to set, and the solution is sensitive to the initialization of the algorithm. The first part of this thesis is aimed toward combining the benefits of non-convex regularization and convex optimization to estimate sparse signals more effectively. To this end, we propose to use parameterized non-convex regularizers with designated non-convexity and provide a range for the non-convex parameter so as to ensure that the objective function is strictly convex. By ensuring convexity of the objective function (sum of data-fidelity and non-convex regularizer), we can make use of a wide variety of convex optimization algorithms to obtain the unique global minimum reliably. The second part of this thesis proposes a non-linear signal
Learning regularization parameters for general-form Tikhonov
International Nuclear Information System (INIS)
Chung, Julianne; Español, Malena I
2017-01-01
Computing regularization parameters for general-form Tikhonov regularization can be an expensive and difficult task, especially if multiple parameters or many solutions need to be computed in real time. In this work, we assume training data is available and describe an efficient learning approach for computing regularization parameters that can be used for a large set of problems. We consider an empirical Bayes risk minimization framework for finding regularization parameters that minimize average errors for the training data. We first extend methods from Chung et al (2011 SIAM J. Sci. Comput. 33 3132–52) to the general-form Tikhonov problem. Then we develop a learning approach for multi-parameter Tikhonov problems, for the case where all involved matrices are simultaneously diagonalizable. For problems where this is not the case, we describe an approach to compute near-optimal regularization parameters by using operator approximations for the original problem. Finally, we propose a new class of regularizing filters, where solutions correspond to multi-parameter Tikhonov solutions, that requires less data than previously proposed optimal error filters, avoids the generalized SVD, and allows flexibility and novelty in the choice of regularization matrices. Numerical results for 1D and 2D examples using different norms on the errors show the effectiveness of our methods. (paper)
Regularizing properties of Complex Monge-Amp\\`ere flows
Tô, Tat Dat
2016-01-01
We study the regularizing properties of complex Monge-Amp\\`ere flows on a K\\"ahler manifold $(X,\\omega)$ when the initial data are $\\omega$-psh functions with zero Lelong number at all points. We prove that the general Monge-Amp\\`ere flow has a solution which is immediately smooth. We also prove the uniqueness and stability of solution.
Least square regularized regression in sum space.
Xu, Yong-Li; Chen, Di-Rong; Li, Han-Xiong; Liu, Lu
2013-04-01
This paper proposes a least square regularized regression algorithm in sum space of reproducing kernel Hilbert spaces (RKHSs) for nonflat function approximation, and obtains the solution of the algorithm by solving a system of linear equations. This algorithm can approximate the low- and high-frequency component of the target function with large and small scale kernels, respectively. The convergence and learning rate are analyzed. We measure the complexity of the sum space by its covering number and demonstrate that the covering number can be bounded by the product of the covering numbers of basic RKHSs. For sum space of RKHSs with Gaussian kernels, by choosing appropriate parameters, we tradeoff the sample error and regularization error, and obtain a polynomial learning rate, which is better than that in any single RKHS. The utility of this method is illustrated with two simulated data sets and five real-life databases.
Continuum-regularized quantum gravity
International Nuclear Information System (INIS)
Chan Huesum; Halpern, M.B.
1987-01-01
The recent continuum regularization of d-dimensional Euclidean gravity is generalized to arbitrary power-law measure and studied in some detail as a representative example of coordinate-invariant regularization. The weak-coupling expansion of the theory illustrates a generic geometrization of regularized Schwinger-Dyson rules, generalizing previous rules in flat space and flat superspace. The rules are applied in a non-trivial explicit check of Einstein invariance at one loop: the cosmological counterterm is computed and its contribution is included in a verification that the graviton mass is zero. (orig.)
Cao, Siqin; Zhu, Lizhe; Huang, Xuhui
2018-04-01
The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.
Cao, Siqin
2017-12-22
The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.
Cao, Siqin; Zhu, Lizhe; Huang, Xuhui
2017-01-01
The 3D reference interaction site model (3DRISM) is a powerful tool to study the thermodynamic and structural properties of liquids. However, for hydrophobic solutes, the inhomogeneity of the solvent density around them poses a great challenge to the 3DRISM theory. To address this issue, we have previously introduced the hydrophobic-induced density inhomogeneity theory (HI) for purely hydrophobic solutes. To further consider the complex hydrophobic solutes containing partial charges, here we propose the D2MSA closure to incorporate the short-range and long-range interactions with the D2 closure and the mean spherical approximation, respectively. We demonstrate that our new theory can compute the solvent distributions around real hydrophobic solutes in water and complex organic solvents that agree well with the explicit solvent molecular dynamics simulations.
Higher order total variation regularization for EIT reconstruction.
Gong, Bo; Schullcke, Benjamin; Krueger-Ziolek, Sabine; Zhang, Fan; Mueller-Lisse, Ullrich; Moeller, Knut
2018-01-08
Electrical impedance tomography (EIT) attempts to reveal the conductivity distribution of a domain based on the electrical boundary condition. This is an ill-posed inverse problem; its solution is very unstable. Total variation (TV) regularization is one of the techniques commonly employed to stabilize reconstructions. However, it is well known that TV regularization induces staircase effects, which are not realistic in clinical applications. To reduce such artifacts, modified TV regularization terms considering a higher order differential operator were developed in several previous studies. One of them is called total generalized variation (TGV) regularization. TGV regularization has been successively applied in image processing in a regular grid context. In this study, we adapted TGV regularization to the finite element model (FEM) framework for EIT reconstruction. Reconstructions using simulation and clinical data were performed. First results indicate that, in comparison to TV regularization, TGV regularization promotes more realistic images. Graphical abstract Reconstructed conductivity changes located on selected vertical lines. For each of the reconstructed images as well as the ground truth image, conductivity changes located along the selected left and right vertical lines are plotted. In these plots, the notation GT in the legend stands for ground truth, TV stands for total variation method, and TGV stands for total generalized variation method. Reconstructed conductivity distributions from the GREIT algorithm are also demonstrated.
Harvey, J. W.; Packman, A. I.
2010-12-01
Surface water and groundwater flow interact with the channel geomorphology and sediments in ways that determine how material is transported, stored, and transformed in stream corridors. Solute and sediment transport affect important ecological processes such as carbon and nutrient dynamics and stream metabolism, processes that are fundamental to stream health and function. Many individual mechanisms of transport and storage of solute and sediment have been studied, including surface water exchange between the main channel and side pools, hyporheic flow through shallow and deep subsurface flow paths, and sediment transport during both baseflow and floods. A significant challenge arises from non-linear and scale-dependent transport resulting from natural, fractal fluvial topography and associated broad, multi-scale hydrologic interactions. Connections between processes and linkages across scales are not well understood, imposing significant limitations on system predictability. The whole-stream tracer experimental approach is popular because of the spatial averaging of heterogeneous processes; however the tracer results, implemented alone and analyzed using typical models, cannot usually predict transport beyond the very specific conditions of the experiment. Furthermore, the results of whole stream tracer experiments tend to be biased due to unavoidable limitations associated with sampling frequency, measurement sensitivity, and experiment duration. We recommend that whole-stream tracer additions be augmented with hydraulic and topographic measurements and also with additional tracer measurements made directly in storage zones. We present examples of measurements that encompass interactions across spatial and temporal scales and models that are transferable to a wide range of flow and geomorphic conditions. These results show how the competitive effects between the different forces driving hyporheic flow, operating at different spatial scales, creates a situation
International Nuclear Information System (INIS)
Geng Tao; Shan Wenrui; Lue Xing; Cai Kejie; Zhang Cheng; Tian Bo
2009-01-01
Fusion and fission phenomena for solitary waves have been discovered theoretically and experimentally. In this paper, the (2 + 1)-dimensional variable-coefficient Broer-Kaup system is symbolically investigated. By employing the bilinear method, new solitary solutions with arbitrary functions are obtained. At the same time, the non-elastic interactions of solitary solutions are graphically studied. Furthermore, soliton fusion and fission phenomena are revealed by choosing appropriate functions.
Regular variation on measure chains
Czech Academy of Sciences Publication Activity Database
Řehák, Pavel; Vitovec, J.
2010-01-01
Roč. 72, č. 1 (2010), s. 439-448 ISSN 0362-546X R&D Projects: GA AV ČR KJB100190701 Institutional research plan: CEZ:AV0Z10190503 Keywords : regularly varying function * regularly varying sequence * measure chain * time scale * embedding theorem * representation theorem * second order dynamic equation * asymptotic properties Subject RIV: BA - General Mathematics Impact factor: 1.279, year: 2010 http://www.sciencedirect.com/science/article/pii/S0362546X09008475
Manifold Regularized Correlation Object Tracking
Hu, Hongwei; Ma, Bo; Shen, Jianbing; Shao, Ling
2017-01-01
In this paper, we propose a manifold regularized correlation tracking method with augmented samples. To make better use of the unlabeled data and the manifold structure of the sample space, a manifold regularization-based correlation filter is introduced, which aims to assign similar labels to neighbor samples. Meanwhile, the regression model is learned by exploiting the block-circulant structure of matrices resulting from the augmented translated samples over multiple base samples cropped fr...
Condition Number Regularized Covariance Estimation.
Won, Joong-Ho; Lim, Johan; Kim, Seung-Jean; Rajaratnam, Bala
2013-06-01
Estimation of high-dimensional covariance matrices is known to be a difficult problem, has many applications, and is of current interest to the larger statistics community. In many applications including so-called the "large p small n " setting, the estimate of the covariance matrix is required to be not only invertible, but also well-conditioned. Although many regularization schemes attempt to do this, none of them address the ill-conditioning problem directly. In this paper, we propose a maximum likelihood approach, with the direct goal of obtaining a well-conditioned estimator. No sparsity assumption on either the covariance matrix or its inverse are are imposed, thus making our procedure more widely applicable. We demonstrate that the proposed regularization scheme is computationally efficient, yields a type of Steinian shrinkage estimator, and has a natural Bayesian interpretation. We investigate the theoretical properties of the regularized covariance estimator comprehensively, including its regularization path, and proceed to develop an approach that adaptively determines the level of regularization that is required. Finally, we demonstrate the performance of the regularized estimator in decision-theoretic comparisons and in the financial portfolio optimization setting. The proposed approach has desirable properties, and can serve as a competitive procedure, especially when the sample size is small and when a well-conditioned estimator is required.
Condition Number Regularized Covariance Estimation*
Won, Joong-Ho; Lim, Johan; Kim, Seung-Jean; Rajaratnam, Bala
2012-01-01
Estimation of high-dimensional covariance matrices is known to be a difficult problem, has many applications, and is of current interest to the larger statistics community. In many applications including so-called the “large p small n” setting, the estimate of the covariance matrix is required to be not only invertible, but also well-conditioned. Although many regularization schemes attempt to do this, none of them address the ill-conditioning problem directly. In this paper, we propose a maximum likelihood approach, with the direct goal of obtaining a well-conditioned estimator. No sparsity assumption on either the covariance matrix or its inverse are are imposed, thus making our procedure more widely applicable. We demonstrate that the proposed regularization scheme is computationally efficient, yields a type of Steinian shrinkage estimator, and has a natural Bayesian interpretation. We investigate the theoretical properties of the regularized covariance estimator comprehensively, including its regularization path, and proceed to develop an approach that adaptively determines the level of regularization that is required. Finally, we demonstrate the performance of the regularized estimator in decision-theoretic comparisons and in the financial portfolio optimization setting. The proposed approach has desirable properties, and can serve as a competitive procedure, especially when the sample size is small and when a well-conditioned estimator is required. PMID:23730197
The use of regularization in inferential measurements
International Nuclear Information System (INIS)
Hines, J. Wesley; Gribok, Andrei V.; Attieh, Ibrahim; Uhrig, Robert E.
1999-01-01
Inferential sensing is the prediction of a plant variable through the use of correlated plant variables. A correct prediction of the variable can be used to monitor sensors for drift or other failures making periodic instrument calibrations unnecessary. This move from periodic to condition based maintenance can reduce costs and increase the reliability of the instrument. Having accurate, reliable measurements is important for signals that may impact safety or profitability. This paper investigates how collinearity adversely affects inferential sensing by making the results inconsistent and unrepeatable; and presents regularization as a potential solution (author) (ml)
Thin accretion disk around regular black hole
Directory of Open Access Journals (Sweden)
QIU Tianqi
2014-08-01
Full Text Available The Penrose′s cosmic censorship conjecture says that naked singularities do not exist in nature.So,it seems reasonable to further conjecture that not even a singularity exists in nature.In this paper,a regular black hole without singularity is studied in detail,especially on its thin accretion disk,energy flux,radiation temperature and accretion efficiency.It is found that the interaction of regular black hole is stronger than that of the Schwarzschild black hole. Furthermore,the thin accretion will be more efficiency to lost energy while the mass of black hole decreased. These particular properties may be used to distinguish between black holes.
Regularized friction and continuation: Comparison with Coulomb's law
Vigué, Pierre; Vergez, Christophe; Karkar, Sami; Cochelin, Bruno
2016-01-01
International audience; Periodic solutions of systems with friction are difficult to investigate because of the irregular nature of friction laws. This paper examines periodic solutions and most notably stick-slip, on a simple one-degre-of-freedom system (mass, spring, damper, belt), with Coulomb's friction law, and with a regularized friction law (i.e. the friction coefficient becomes a function of relative speed, with a stiffness parameter). With Coulomb's law, the stick-slip solution is co...
Regularization and error estimates for nonhomogeneous backward heat problems
Directory of Open Access Journals (Sweden)
Duc Trong Dang
2006-01-01
Full Text Available In this article, we study the inverse time problem for the non-homogeneous heat equation which is a severely ill-posed problem. We regularize this problem using the quasi-reversibility method and then obtain error estimates on the approximate solutions. Solutions are calculated by the contraction principle and shown in numerical experiments. We obtain also rates of convergence to the exact solution.
Cheng, Wen-Guang; Qiu, De-Qin; Yu, Bo
2017-06-01
This paper is concerned with the fifth-order modified Korteweg-de Vries (fmKdV) equation. It is proved that the fmKdV equation is consistent Riccati expansion (CRE) solvable. Three special form of soliton-cnoidal wave interaction solutions are discussed analytically and shown graphically. Furthermore, based on the consistent tanh expansion (CTE) method, the nonlocal symmetry related to the consistent tanh expansion (CTE) is investigated, we also give the relationship between this kind of nonlocal symmetry and the residual symmetry which can be obtained with the truncated Painlevé method. We further study the spectral function symmetry and derive the Lax pair of the fmKdV equation. The residual symmetry can be localized to the Lie point symmetry of an enlarged system and the corresponding finite transformation group is computed. Supported by National Natural Science Foundation of China under Grant No. 11505090, and Research Award Foundation for Outstanding Young Scientists of Shandong Province under Grant No. BS2015SF009
International Nuclear Information System (INIS)
Kudryashov, V.V.; Baran, A.V.
2012-01-01
The exact solutions of the Schrodinger equation are obtained for an electron in two-dimensional circular semiconductor quantum ring in the presence of the Rashba and Dresselhaus spin-orbit interactions of equal strength. Confinement is simulated by a realistic potential well of finite depth. The dependence of energy levels on the strength of spin-orbit interaction, the relative ring width, and the depth of a potential well is presented. (authors)
Regularity of the Maxwell equations in heterogeneous media and Lipschitz domains
Bonito, Andrea
2013-12-01
This note establishes regularity estimates for the solution of the Maxwell equations in Lipschitz domains with non-smooth coefficients and minimal regularity assumptions. The argumentation relies on elliptic regularity estimates for the Poisson problem with non-smooth coefficients. © 2013 Elsevier Ltd.
Comparing the Reliability of Regular Topologies on a Backbone Network. A Case Study
DEFF Research Database (Denmark)
Cecilio, Sergio Labeage; Gutierrez Lopez, Jose Manuel; Riaz, M. Tahir
2009-01-01
The aim of this paper is to compare the reliability of regular topologies on a backbone network. The study is focused on a large-scale fiberoptic network. Different regular topological solutions as single ring, double ring or 4-Regular grid are applied to the case study, and compared in terms...
International Nuclear Information System (INIS)
Jin Qinian
2008-01-01
In this paper we consider the iteratively regularized Gauss–Newton method for solving nonlinear ill-posed inverse problems. Under merely the Lipschitz condition, we prove that this method together with an a posteriori stopping rule defines an order optimal regularization method if the solution is regular in some suitable sense
Rispens, T; Cabaleiro-Lago, C; Engberts, JBFN
2005-01-01
Rate constants are reported for the pH-independent hydrolysis of 4-methoxyphenyl-2,2-dichloroethanoate in aqueous solution as a function of the concentration of added cyanomethane ( acetonitrile), polyethylene glycol ( PEG 400) and tetrahydrofuran ( THF). The concentration of water was varied
Rispens, Theo; Cabaleiro-Lago, Celia; Engberts, Jan B. F. N.
2005-01-01
Rate constants are reported for the pH-independent hydrolysis of 4-methoxyphenyl-2,2-dichloroethanoate in aqueous solution as a function of the concentration of added cyanomethane (acetonitrile), polyethylene glycol (PEG 400) and tetrahydrofuran (THF). The concentration of water was varied between
Geometric continuum regularization of quantum field theory
International Nuclear Information System (INIS)
Halpern, M.B.
1989-01-01
An overview of the continuum regularization program is given. The program is traced from its roots in stochastic quantization, with emphasis on the examples of regularized gauge theory, the regularized general nonlinear sigma model and regularized quantum gravity. In its coordinate-invariant form, the regularization is seen as entirely geometric: only the supermetric on field deformations is regularized, and the prescription provides universal nonperturbative invariant continuum regularization across all quantum field theory. 54 refs
Gangani, B. J.; Patel, J. P.; Parsania, P. H.
2015-12-01
The density, viscosity and ultrasonic speed (2 MHz) of chloroform solutions of halogenated symmetric double Schiff bases of 1,1'-bis(4-aminophenyl)cyclohexane were investigated at 308.15 K. Various acoustical parameters such as specific acoustical impedance ( Z), adiabatic compressibility ( Ka), Rao's molar sound function ( R m), van der Waals constant ( b), internal pressure (π), free volume ( V f), intermolecular free path length ( L f), classical absorption coefficient (α/ f 2)Cl) and viscous relaxation time (τ) were determine using ultrasonic speed ( U), viscosity (η) and density (ρ) data of Schiff bases solutions and correlated with concentration. Linear increase of Z, b, R, τ, and (α/ f 2)Cl except π (nonlinear) and linear decrease of Ka and L f except V f (nonlinear) with increasing concentration of Schiff bases suggested presence of strong molecular interactions in the solutions. The positive values of solvation number further supported strong molecular interactions in the solutions. The nature and position of halogen substituent also affected the strength of molecular interactions.
Asymptotic analysis of a pile-up of regular edge dislocation walls
Hall, Cameron L.
2011-12-01
The idealised problem of a pile-up of regular dislocation walls (that is, of planes each containing an infinite number of parallel, identical and equally spaced dislocations) was presented by Roy et al. [A. Roy, R.H.J. Peerlings, M.G.D. Geers, Y. Kasyanyuk, Materials Science and Engineering A 486 (2008) 653-661] as a prototype for understanding the importance of discrete dislocation interactions in dislocation-based plasticity models. They noted that analytic solutions for the dislocation wall density are available for a pile-up of regular screw dislocation walls, but that numerical methods seem to be necessary for investigating regular edge dislocation walls. In this paper, we use the techniques of discrete-to-continuum asymptotic analysis to obtain a detailed description of a pile-up of regular edge dislocation walls. To leading order, we find that the dislocation wall density is governed by a simple differential equation and that boundary layers are present at both ends of the pile-up. © 2011 Elsevier B.V.
Asymptotic analysis of a pile-up of regular edge dislocation walls
Hall, Cameron L.
2011-01-01
The idealised problem of a pile-up of regular dislocation walls (that is, of planes each containing an infinite number of parallel, identical and equally spaced dislocations) was presented by Roy et al. [A. Roy, R.H.J. Peerlings, M.G.D. Geers, Y. Kasyanyuk, Materials Science and Engineering A 486 (2008) 653-661] as a prototype for understanding the importance of discrete dislocation interactions in dislocation-based plasticity models. They noted that analytic solutions for the dislocation wall density are available for a pile-up of regular screw dislocation walls, but that numerical methods seem to be necessary for investigating regular edge dislocation walls. In this paper, we use the techniques of discrete-to-continuum asymptotic analysis to obtain a detailed description of a pile-up of regular edge dislocation walls. To leading order, we find that the dislocation wall density is governed by a simple differential equation and that boundary layers are present at both ends of the pile-up. © 2011 Elsevier B.V.
Wang, Fei; Yang, Fan; Tian, Yang; Liu, Jiawei; Shen, Jiwei; Bai, Quan
2018-01-01
A stoichiometric displacement model for retention (SDM-R) of small solutes and proteins based on hydrophilic interaction chromatography (HILIC) was presented. A linear equation that related the logarithm of the capacity factor of the solute to the logarithm of the concentration of water in the mobile phase was derived. The stoichiometric displacement parameters, Z (the number of water molecules required to displace a solute from ligands) and lgI (containing a number of constants that relate to the affinity of solute to the ligands) could be obtained from the slope and the intercept of the linear plots of lgk' vs. lg[H 2 O]. The retention behaviors and retention mechanism of 15 kinds of small solutes and 6 kinds of proteins on 5 kinds HILIC columns with different ligands were investigated with SDM-R in typical range of water concentration in mobile phase. A good linear relationship between lgk' and lg[H 2 O] demonstrated that the most rational retention mechanism of solute in HILIC was a stoichiometric displacement process between solute and solvent molecules with water as displacing agents, which was not only valid for small solutes, but also could be used to explain the retention mechanism of biopolymers in HILIC. Comparing with the partition and adsorption models in HILIC, SDM-R was superior to them. Copyright © 2017 Elsevier B.V. All rights reserved.
DEFF Research Database (Denmark)
Jonsdottir, Svava Osk; Klein, R. A.
1997-01-01
UNIQUAC interaction parameters have been determined, using molecular mechanics calculations, for 1,2-ethanediol, 1,2-propanediol, glycerol and glucose with water in aqueous solution. Conformational space for individual pairs of molecules was explored using a stochastic method, the Boltzmann Jump...
Traveling waves of the regularized short pulse equation
International Nuclear Information System (INIS)
Shen, Y; Horikis, T P; Kevrekidis, P G; Frantzeskakis, D J
2014-01-01
The properties of the so-called regularized short pulse equation (RSPE) are explored with a particular focus on the traveling wave solutions of this model. We theoretically analyze and numerically evolve two sets of such solutions. First, using a fixed point iteration scheme, we numerically integrate the equation to find solitary waves. It is found that these solutions are well approximated by a finite sum of hyperbolic secants powers. The dependence of the soliton's parameters (height, width, etc) to the parameters of the equation is also investigated. Second, by developing a multiple scale reduction of the RSPE to the nonlinear Schrödinger equation, we are able to construct (both standing and traveling) envelope wave breather type solutions of the former, based on the solitary wave structures of the latter. Both the regular and the breathing traveling wave solutions identified are found to be robust and should thus be amenable to observations in the form of few optical cycle pulses. (paper)