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Sample records for lennard-jones liquid excellent

  1. Non-equilibrium surface tension of the vapour-liquid interface of active Lennard-Jones particles

    NARCIS (Netherlands)

    Paliwal, Siddharth; Prymidis, Vasileios; Filion, Laura; Dijkstra, Marjolein

    2017-01-01

    We study a three-dimensional system of self-propelled Brownian particles interacting via the Lennard-Jones potential. Using Brownian dynamics simulations in an elongated simulation box, we investigate the steady states of vapour-liquid phase coexistence of active Lennard-Jones particles with planar

  2. Effect of Energy Polydispersity on the Nature of Lennard-Jones Liquids

    OpenAIRE

    Ingebrigtsen, Trond S.; Tanaka, Hajime

    2016-01-01

    In the companion paper [T. S. Ingebrigtsen and H. Tanaka, J. Phys. Chem. B 119, 11052 (2015)] the effect of size polydispersity on the nature of Lennard-Jones (LJ) liquids, which represent most molecular liquids without hydrogen bonds, was studied. More specifically, it was shown that even highly size polydisperse LJ liquids are Roskilde-simple (RS) liquids. RS liquids are liquids with strong correlation between constant volume equilibrium fluctuations of virial and potential energy and are s...

  3. Hopping in a supercooled binary Lennard-Jones liquid

    DEFF Research Database (Denmark)

    Schrøder, Thomas; Dyre, Jeppe

    1998-01-01

    A binary Lennard–Jones liquid has been investigated by molecular dynamics at equilibrium supercooled conditions. At the lowest temperature investigated, hopping is present in the system as indicated by a secondary peak in 4r2Gs(r,t), where Gs(r,t) is the van Hove self correlation function...

  4. Hopping in a supercooled binary Lennard-Jones liquid

    DEFF Research Database (Denmark)

    Schrøder, Thomas; Dyre, Jeppe

    1998-01-01

    A binary Lennard–Jones liquid has been investigated by molecular dynamics at equilibrium supercooled conditions. At the lowest temperature investigated, hopping is present in the system as indicated by a secondary peak in 4r2Gs(r,t), where Gs(r,t) is the van Hove self correlation function......", as often argued, and that the system has a single-peaked distribution of hopping-distances centered around the characteristic intermolecular distance....

  5. Stability limits for the supercooled liquid and superheated crystal of Lennard-Jones particles.

    Science.gov (United States)

    Loscar, Ernesto S; Martin, Daniel A; Grigera, Tomás S

    2017-07-21

    We have studied the limits of stability in the first order liquid-solid phase transition in a Lennard-Jones system by means of the short-time relaxation method and using the bond-orientational order parameter Q 6 . These limits are compared with the melting line. We have paid special attention to the supercooled liquid, comparing our results with the point where the free energy cost of forming a nucleating droplet goes to zero. We also indirectly estimate the dimension associated to the critical nucleus at the spinodal, expected to be fractal according to mean field theories of nucleation.

  6. Numerical simulation of pool boiling of a Lennard-Jones liquid

    KAUST Repository

    Inaoka, Hajime

    2013-09-01

    We performed a numerical simulation of pool boiling by a molecular dynamics model. In the simulation, a liquid composed of Lennard-Jones particles in a uniform gravitational field is heated by a heat source at the bottom of the system. The model successfully reproduces the change in regimes of boiling from nucleate boiling to film boiling with the increase of the heat source temperature. We present the pool boiling curve by the model, whose general behavior is consistent with those observed in experiments of pool boiling. © 2013 Elsevier B.V. All rights reserved.

  7. Phase diagram and universality of the Lennard-Jones gas-liquid system

    KAUST Repository

    Watanabe, Hiroshi

    2012-01-01

    The gas-liquid phase transition of the three-dimensional Lennard-Jones particles system is studied by molecular dynamics simulations. The gas and liquid densities in the coexisting state are determined with high accuracy. The critical point is determined by the block density analysis of the Binder parameter with the aid of the law of rectilinear diameter. From the critical behavior of the gas-liquid coexisting density, the critical exponent of the order parameter is estimated to be β = 0.3285(7). Surface tension is estimated from interface broadening behavior due to capillary waves. From the critical behavior of the surface tension, the critical exponent of the correlation length is estimated to be ν = 0.63(4). The obtained values of β and ν are consistent with those of the Ising universality class. © 2012 American Institute of Physics.

  8. Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es [Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Física Aplicada, Universidad de Huelva, 21007 Huelva (Spain); Moreno-Ventas Bravo, A. I. [Laboratorio de Simulación Molecular y Química Computacional, CIQSO-Centro de Investigación en Química Sostenible and Departamento de Geología, Universidad de Huelva, 21007 Huelva (Spain)

    2015-09-14

    We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related

  9. Ab initio study of the atomic motion in liquid metal surfaces: comparison with Lennard-Jones systems

    International Nuclear Information System (INIS)

    Gonzalez, Luis E; Gonzalez, David J

    2006-01-01

    It is established that liquid metals exhibit surface layering at the liquid-vapour interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of the vapour. First principles molecular dynamics simulations of the free liquid surface of several liquid metals (Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl and Si), and the Na 3 K 7 alloy near their triple points have been performed in order to study the atomic motion at the interface, mainly at the outer layer. Comparison with the results of classical molecular dynamics simulations of a Lennard-Jones system shows interesting differences and similarities. The probability distribution function of the time of residence in a layer shows a peak at very short times and a long-lasting tail. The mean residence time in a layer increases when approaching the interfacial region, slightly in the Lennard-Jones system but strongly in the metallic systems. The motion within the layers, parallel to the interface, can be described as diffusion enhanced (strongly in the case of the outermost layer) with respect to the bulk, for both types of systems, despite its reduced dimensionality in metals

  10. Non-equilibrium surface tension of the vapour-liquid interface of active Lennard-Jones particles

    Science.gov (United States)

    Paliwal, Siddharth; Prymidis, Vasileios; Filion, Laura; Dijkstra, Marjolein

    2017-08-01

    We study a three-dimensional system of self-propelled Brownian particles interacting via the Lennard-Jones potential. Using Brownian dynamics simulations in an elongated simulation box, we investigate the steady states of vapour-liquid phase coexistence of active Lennard-Jones particles with planar interfaces. We measure the normal and tangential components of the pressure tensor along the direction perpendicular to the interface and verify mechanical equilibrium of the two coexisting phases. In addition, we determine the non-equilibrium interfacial tension by integrating the difference of the normal and tangential components of the pressure tensor and show that the surface tension as a function of strength of particle attractions is well fitted by simple power laws. Finally, we measure the interfacial stiffness using capillary wave theory and the equipartition theorem and find a simple linear relation between surface tension and interfacial stiffness with a proportionality constant characterized by an effective temperature.

  11. Effect of gold nanoparticles on structure and dynamics of binary Lennard-Jones liquid: Wave-vector space analysis

    Science.gov (United States)

    Separdar, L.; Davatolhagh, S.

    2016-12-01

    Molecular dynamics simulations at constant (N , V , T) are used to study the mutual effects of gold nanoparticles on the structure and dynamics of Kob-Andersen binary Lennard-Jones (BLJ) liquid within the framework of mode coupling theory of dynamic glass transition in the reciprocal space. The results show the 'softening' effect of the gold nanoparticles on the liquid dynamics in terms of (i) reducing the mode coupling crossover temperature Tc with respect to that of the bulk BLJ (i.e. BLJ without nanoparticles), (ii) decreasing the time interval of β-relaxation, and (iii) decreasing the exponent γ characterizing the power-law behavior of the α-relaxation time. This softening effect is explained in terms of the van der Waals attraction between the gold atoms comprising the nanoparticle and the BLJ host atoms, such that adsorption of host atoms onto the nanoparticle surface creates more space or free-volume for the other atoms to diffuse. By the same token interactions of purely excluded-volume-type are expected to result in the opposite effect. It is also noted that, much unlike BLJ host particles, the dynamics of gold nanoparticles is much less dependent on the wave-vector and that it exhibits a nearly exponential behavior in the α-relaxation regime.

  12. Scaling relation and regime map of explosive gas–liquid flow of binary Lennard-Jones particle system

    KAUST Repository

    Inaoka, Hajime

    2012-02-01

    We study explosive gasliquid flows caused by rapid depressurization using a molecular dynamics model of Lennard-Jones particle systems. A unique feature of our model is that it consists of two types of particles: liquid particles, which tend to form liquid droplets, and gas particles, which remain supercritical gaseous states under the depressurization realized by simulations. The system has a pipe-like structure similar to the model of a shock tube. We observed physical quantities and flow regimes in systems with various combinations of initial particle number densities and initial temperatures. It is observed that a physical quantity Q, such as pressure, at position z measured along a pipe-like system at time t follows a scaling relation Q(z,t)=Q(zt) with a scaling function Q(ζ). A similar scaling relation holds for time evolution of flow regimes in a system. These scaling relations lead to a regime map of explosive flows in parameter spaces of local physical quantities. The validity of the scaling relations of physical quantities means that physics of equilibrium systems, such as an equation of state, is applicable to explosive flows in our simulations, though the explosive flows involve highly nonequilibrium processes. In other words, if the breaking of the scaling relations is observed, it means that the explosive flows cannot be fully described by physics of equilibrium systems. We show the possibility of breaking of the scaling relations and discuss its implications in the last section. © 2011 Elsevier B.V. All rights reserved.

  13. Vapour-liquid equilibria of two-centre Lennard-Jones fluids from the NpT plus test particle method

    Science.gov (United States)

    Kriebel, Christian; Müller, Andreas; Winkelmann, Jochen; Fischer, Johann

    Vapour-liquid phase equilibria (VLE) are determined from the NpT plus test particle method for two-centre Lennard-Jones fluids of elongations L* = 0·22, 0·3292, 0·505, and 0·67. The resulting vapour pressures as well as the saturated vapour and liquid densities are correlated by simple equations. The thermodynamic consistency of the VLE data is confirmed on the basis of the Clausius-Clapeyron equation. Comparison is made with results from previous simulations, and from perturbation theory.

  14. Monte Carlo simulation of some thermophysical properties of two-centre Lennard-Jones fluids along the vapour-liquid equilibrium curve

    Science.gov (United States)

    Kronome, Gergely; Liszi, Janos; Szalai, Istvan

    The vapour pressures, saturated liquid and vapour densities, enthalpies of vaporization, isobaric, and saturation heat capacities are calculated for ethane and ethylene along their vapour-liquid equilibrium (VLE) curves from Monte Carlo simulations using the extended NpT plus test particle (XNpT + TP) method (Boda, D., Liszi, J., and Szalai, I., 1995, Chem. Phys. Lett. , 235, 140). The substances are modelled by two-centre Lennard-Jones molecules of elongations L * = 0.67 for ethane and L * = 0.74 for ethylene. Simulation results are compared with correlated experimental data. In the case of ethylene new values are required for the model parameters to obtain a good agreement with experimental data along the VLE curve. Our results show that the XNpT + TP method is appropriate for the simulation of caloric properties of molecular fluids along the VLE curve.

  15. Gas-solid coexistence of the Lennard-Jones system

    NARCIS (Netherlands)

    van der Hoef, Martin Anton

    2002-01-01

    Recently, the absolute free energies of the Lennard-Jones system at solid–liquid and solid–gas coexistence were computed from Monte Carlo simulations [J. Chem. Phys. 116, 7145 (2002)]. In this note, we show that the values along the sublimation line are in good agreement with the results from an

  16. Explicit expressions of self-diffusion coefficient, shear viscosity, and the Stokes-Einstein relation for binary mixtures of Lennard-Jones liquids

    International Nuclear Information System (INIS)

    Ohtori, Norikazu; Ishii, Yoshiki

    2015-01-01

    Explicit expressions of the self-diffusion coefficient, D i , and shear viscosity, η sv , are presented for Lennard-Jones (LJ) binary mixtures in the liquid states along the saturated vapor line. The variables necessary for the expressions were derived from dimensional analysis of the properties: atomic mass, number density, packing fraction, temperature, and the size and energy parameters used in the LJ potential. The unknown dependence of the properties on each variable was determined by molecular dynamics (MD) calculations for an equimolar mixture of Ar and Kr at the temperature of 140 K and density of 1676 kg m −3 . The scaling equations obtained by multiplying all the single-variable dependences can well express D i and η sv evaluated by the MD simulation for a whole range of compositions and temperatures without any significant coupling between the variables. The equation for D i can also explain the dual atomic-mass dependence, i.e., the average-mass and the individual-mass dependence; the latter accounts for the “isotope effect” on D i . The Stokes-Einstein (SE) relation obtained from these equations is fully consistent with the SE relation for pure LJ liquids and that for infinitely dilute solutions. The main differences from the original SE relation are the presence of dependence on the individual mass and on the individual energy parameter. In addition, the packing-fraction dependence turned out to bridge another gap between the present and original SE relations as well as unifying the SE relation between pure liquids and infinitely dilute solutions

  17. Explicit expressions of self-diffusion coefficient, shear viscosity, and the Stokes-Einstein relation for binary mixtures of Lennard-Jones liquids

    Energy Technology Data Exchange (ETDEWEB)

    Ohtori, Norikazu, E-mail: ohtori@chem.sc.niigata-u.ac.jp [Department of Chemistry, Niigata University, 8050 Ikarashi 2-no-cho, Nishi-ku, Niigata 950-2181 (Japan); Ishii, Yoshiki [Graduate School of Science and Technology, Niigata University, 8050 Ikarashi 2-no-cho, Nishi-ku, Niigata 950-2181 (Japan)

    2015-10-28

    Explicit expressions of the self-diffusion coefficient, D{sub i}, and shear viscosity, η{sub sv}, are presented for Lennard-Jones (LJ) binary mixtures in the liquid states along the saturated vapor line. The variables necessary for the expressions were derived from dimensional analysis of the properties: atomic mass, number density, packing fraction, temperature, and the size and energy parameters used in the LJ potential. The unknown dependence of the properties on each variable was determined by molecular dynamics (MD) calculations for an equimolar mixture of Ar and Kr at the temperature of 140 K and density of 1676 kg m{sup −3}. The scaling equations obtained by multiplying all the single-variable dependences can well express D{sub i} and η{sub sv} evaluated by the MD simulation for a whole range of compositions and temperatures without any significant coupling between the variables. The equation for D{sub i} can also explain the dual atomic-mass dependence, i.e., the average-mass and the individual-mass dependence; the latter accounts for the “isotope effect” on D{sub i}. The Stokes-Einstein (SE) relation obtained from these equations is fully consistent with the SE relation for pure LJ liquids and that for infinitely dilute solutions. The main differences from the original SE relation are the presence of dependence on the individual mass and on the individual energy parameter. In addition, the packing-fraction dependence turned out to bridge another gap between the present and original SE relations as well as unifying the SE relation between pure liquids and infinitely dilute solutions.

  18. Effect of dispersive long-range corrections to the pressure tensor: The vapour-liquid interfacial properties of the Lennard-Jones system revisited

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es [Departamento de Física Aplicada, Universidad de Huelva, 21071 Huelva (Spain); Centro de Investigación de Física Teórica y Matemática, Universidad de Huelva, 21071 Huelva (Spain); Mendiboure, B. [Laboratoire des Fluides Complexes et leurs Réservoirs, UMR5150, Université de Pau et des Pays de l’Adour, B. P. 1155, Pau Cedex 64014 (France); Moreno-Ventas Bravo, A. I. [Centro de Investigación de Física Teórica y Matemática, Universidad de Huelva, 21071 Huelva (Spain); Departamento de Geología, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain)

    2014-11-14

    We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r{sub c} = 2.5, 3, 4, and 5σ. In addition, we have also considered cutoff distances r{sub c} = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial

  19. Melting of 2D monatomic solids: Lennard-Jones system

    International Nuclear Information System (INIS)

    Yi, Y.M.; Guo, Z.C.

    1987-09-01

    The Lennard-Jones interaction has been introduced into the Collins mix lattice of 2D liquids. By means of rigorous calculation of the total potential and the free area, the Gibbs functions for 2D liquid and solid have been derived. The melting line obtained from the phase transition equation agrees quite well with the result of recent computer simulation experiments. The obtained reduced temperature of the triple point T* t =0.438 agrees with the data measured in experiments of some inert gas monolayers adsorbed on graphite as well as in computer simulation experiments. (author). 11 refs, 7 figs, 3 tabs

  20. An equation of state for two-center Lennard-Jones fluids

    Science.gov (United States)

    Mecke, M.; Müller, A.; Winkelmann, J.; Fischer, J.

    1997-05-01

    A new equation of state (EOS) is proposed for the Helmholzt energy F of two-center Lennard-Jones fluids. The EOS is written in the form of a generalized van der Waals equation, F=F H + F A , where F H accounts for the hard-body interaction and F A for the attractive dispersion forces. The equation is constructed on the basis of previously published data sets and results from new extensive computer simulation studies. It correlates pressures and internal energies over a wide fluid range for two-center model fluids with elongations up to 0.67 in reduced units with a high accuracy and shows an excellent description of the vapor-liquid coexistence properties. Comparisons of results from the new EOS with other data sets and recently published VLE from the NpT plus test particle method show very good agreement.

  1. Chemical Potential of a Lennard Jones Fluid

    Directory of Open Access Journals (Sweden)

    Celebonovic, V.

    2010-12-01

    Full Text Available The aim of this paper is to present results of analytical calculation of chemical potential of a Lennard Jones (LJ fluid performed in two ways: by using the thermodynamical formalism and the formalism of statistical mechanics. The integration range is divided into two regions. In the small distance region, which is $rleqsigma$ in the usual notation, the integration range had to be cut off in order to avoid the occurence of divergences. In the large distance region, the calculation is technically simpler. The calculation reported here will be useful in all kinds of studies concerning phase equilibrium in a LJ fluid. Interesting kinds of such systems are the giant planets and the icy satellites in various planetary systems, but also the (so far hypothetical quark stars.

  2. Chemical potential of a Lennard Jones fluid

    Directory of Open Access Journals (Sweden)

    Čelebonović V.

    2010-01-01

    Full Text Available The aim of this paper is to present results of analytical calculation of chemical potential of a Lennard Jones (LJ fluid performed in two ways: by using the thermodynamical formalism and the formalism of statistical mechanics. The integration range is divided into two regions. In the small distance region, which is r ≤ σ in the usual notation, the integration range had to be cut off in order to avoid the occurrence of divergences. In the large distance region, the calculation is technically simpler. The calculation reported here will be useful in all kinds of studies concerning phase equilibrium in a LJ fluid. Interesting kinds of such systems are the giant planets and the icy satellites in various planetary systems, but also the (so far hypothetical quark stars.

  3. Mapping the magic numbers in binary Lennard-Jones clusters.

    Science.gov (United States)

    Doye, Jonathan P K; Meyer, Lars

    2005-08-05

    Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of Lennard-Jones parameters. In particular, we have shown that just having atoms of different sizes leads to a remarkable stabilization of polytetrahedral structures, including both polyicosahedral clusters and at larger sizes structures with disclination lines.

  4. Melting in Two-Dimensional Lennard-Jones Systems: Observation of a Metastable Hexatic Phase

    International Nuclear Information System (INIS)

    Chen, K.; Kaplan, T.; Mostoller, M.

    1995-01-01

    Large scale molecular dynamics simulations of two-dimensional melting have been carried out using a recently revised Parrinello-Rahman scheme on massively parallel supercomputers. A metastable state is observed between the solid and liquid phases in Lennard-Jones systems of 36 864 and 102 400 atoms. This intermediate state shows the characteristics of the hexatic phase predicted by the theory of Kosterlitz, Thouless, Halperin, Nelson, and Young

  5. Cluster fusion algorithm: application to Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2008-01-01

    We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing...... paths up to the cluster size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence...... for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones clusters based on the icosahedral symmetry...

  6. Thermal conductivity of the Lennard-Jones chain fluid model.

    Science.gov (United States)

    Galliero, Guillaume; Boned, Christian

    2009-12-01

    Nonequilibrium molecular dynamics simulations have been performed to estimate, analyze, and correlate the thermal conductivity of a fluid composed of short Lennard-Jones chains (up to 16 segments) over a large range of thermodynamic conditions. It is shown that the dilute gas contribution to the thermal conductivity decreases when the chain length increases for a given temperature. In dense states, simulation results indicate that the residual thermal conductivity of the monomer increases strongly with density, but is weakly dependent on the temperature. Compared to the monomer value, it has been noted that the residual thermal conductivity of the chain was slightly decreasing with its length. Using these results, an empirical relation, including a contribution due to the critical enhancement, is proposed to provide an accurate estimation of the thermal conductivity of the Lennard-Jones chain fluid model (up to 16 segments) over the domain 0.8values of the Lennard-Jones chain fluid model merge on the same "universal" curve when plotted as a function of the excess entropy. Furthermore, it is shown that the reduced configurational thermal conductivity of the Lennard-Jones chain fluid model is approximately proportional to the reduced excess entropy for all fluid states and all chain lengths.

  7. Cluster fusion algorithm: application to Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2006-01-01

    We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing ...

  8. Origin of line tension for a Lennard-Jones nanodroplet

    NARCIS (Netherlands)

    Weijs, Joost; Weijs, Joost H.; Marchand, Antonin; Andreotti, Bruno; Lohse, Detlef; Snoeijer, Jacobus Hendrikus

    2011-01-01

    The existence and origin of line tension has remained controversial in literature. To address this issue, we compute the shape of Lennard-Jones nanodrops using molecular dynamics and compare them to density functional theory in the approximation of the sharp kink interface. We show that the

  9. Free energy of the Lennard-Jones solid

    NARCIS (Netherlands)

    van der Hoef, Martin Anton

    2000-01-01

    We have determined a simple expression for the absolute Helmholtz free energy of the fcc Lennard-Jones solid from molecular dynamics simulations. The pressure and energy data from these simulations have been fitted to a simple functional form (18 parameters) for densities ranging from around

  10. Solitons in a One-Dimensional Lennard-Jones Lattice

    OpenAIRE

    Yuji, ISHIMORI; Department of Applied Mathematics and Physics Kyoto University

    1982-01-01

    Nonlinear waves in a one-dimensional lattice with (2n, n) Lennard-Jones potential are studied in small-amplitude and long-wavelength approximations. Equations derived are classified into three types according to the value of the force-range parameter n. For n=2 and ≧4, we get the Benjamin-Ono equation and the Korteweg-de Vries equation, respectively.

  11. Replica exchange molecular simulation of Lennard-Jones particles in a two-dimensional confined system

    Science.gov (United States)

    Doi, Hideo; Yasuoka, Kenji

    2017-05-01

    Confined systems exhibit interesting properties that are applied to the fields of lubrication, adhesion and nanotechnology. The replica exchange molecular simulation method was applied to calculate the phase equilibrium points of Lennard-Jones particles in a two-dimensional confined system. The liquid-solid phase equilibrium points and the solid structure with a dependency of the slit width were determined and the order parameter of the solid structure was analyzed. Such confined systems are shown to be favorable for manipulation of the phase equilibrium points.

  12. A comparison of molecular dynamics and diffuse interface model predictions of Lennard-Jones fluid evaporation

    Energy Technology Data Exchange (ETDEWEB)

    Barbante, Paolo [Dipartimento di Matematica, Politecnico di Milano - Piazza Leonardo da Vinci 32 - 20133 Milano (Italy); Frezzotti, Aldo; Gibelli, Livio [Dipartimento di Scienze e Tecnologie Aerospaziali, Politecnico di Milano - Via La Masa 34 - 20156 Milano (Italy)

    2014-12-09

    The unsteady evaporation of a thin planar liquid film is studied by molecular dynamics simulations of Lennard-Jones fluid. The obtained results are compared with the predictions of a diffuse interface model in which capillary Korteweg contributions are added to hydrodynamic equations, in order to obtain a unified description of the liquid bulk, liquid-vapor interface and vapor region. Particular care has been taken in constructing a diffuse interface model matching the thermodynamic and transport properties of the Lennard-Jones fluid. The comparison of diffuse interface model and molecular dynamics results shows that, although good agreement is obtained in equilibrium conditions, remarkable deviations of diffuse interface model predictions from the reference molecular dynamics results are observed in the simulation of liquid film evaporation. It is also observed that molecular dynamics results are in good agreement with preliminary results obtained from a composite model which describes the liquid film by a standard hydrodynamic model and the vapor by the Boltzmann equation. The two mathematical model models are connected by kinetic boundary conditions assuming unit evaporation coefficient.

  13. Glass transitions in one-, two-, three-, and four-dimensional binary Lennard-Jones systems

    Energy Technology Data Exchange (ETDEWEB)

    Bruening, Ralf; St-Onge, Denis A; Patterson, Steve [Physics Department, Mount Allison University, Sackville, NB, E4L 1E6 (Canada); Kob, Walter [Laboratoire des Colloides, Verres et Nanomateriaux, UMR5587, Universite Montpellier II and CNRS, 34095 Montpellier Cedex (France)], E-mail: rbruening@mta.ca

    2009-01-21

    We investigate the calorimetric liquid-glass transition by performing simulations of a binary Lennard-Jones mixture in one through four dimensions. Starting at a high temperature, the systems are cooled to T = 0 and heated back to the ergodic liquid state at constant rates. Glass transitions are observed in two, three and four dimensions as a hysteresis between the cooling and heating curves. This hysteresis appears in the energy and pressure diagrams, and the scanning rate dependence of the area and height of the hysteresis can be described using power laws. The one-dimensional system does not experience a glass transition but its specific heat curve resembles the shape of the D{>=}2 results in the supercooled liquid regime above the glass transition. As D increases, the radial distribution functions reflect reduced geometric constraints. Nearest neighbor distances become smaller with increasing D due to interactions between nearest and next-nearest neighbors. Simulation data for the glasses are compared with crystal and melting data obtained with a Lennard-Jones system with only one type of particle and we find that with increasing D crystallization becomes increasingly more difficult.

  14. Phase Diagram of Kob-Andersen-Type Binary Lennard-Jones Mixtures

    Science.gov (United States)

    Pedersen, Ulf R.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2018-04-01

    The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations, the viscous KA system crystallizes, however, by phase separating into a pure A particle phase forming a fcc crystal. We present the thermodynamic phase diagram for KA-type mixtures consisting of up to 50% small (B ) particles showing, in particular, that the melting temperature of the standard KA system at liquid density 1.2 is 1.028(3) in A particle Lennard-Jones units. At large B particle concentrations, the system crystallizes into the CsCl crystal structure. The eutectic corresponding to the fcc and CsCl structures is cutoff in a narrow interval of B particle concentrations around 26% at which the bipyramidal orthorhombic PuBr3 structure is the thermodynamically stable phase. The melting temperature's variation with B particle concentration at two constant pressures, as well as at the constant density 1.2, is estimated from simulations at pressure 10.19 using isomorph theory. Our data demonstrate approximate identity between the melting temperature and the onset temperature below which viscous dynamics appears. Finally, the nature of the solid-liquid interface is briefly discussed.

  15. Origin of line tension for a Lennard-Jones nanodroplet

    Science.gov (United States)

    Weijs, Joost H.; Marchand, Antonin; Andreotti, Bruno; Lohse, Detlef; Snoeijer, Jacco H.

    2011-02-01

    The existence and origin of line tension has remained controversial in literature. To address this issue, we compute the shape of Lennard-Jones nanodrops using molecular dynamics and compare them to density functional theory in the approximation of the sharp kink interface. We show that the deviation from Young's law is very small and would correspond to a typical line tension length scale (defined as line tension divided by surface tension) similar to the molecular size and decreasing with Young's angle. We propose an alternative interpretation based on the geometry of the interface at the molecular scale.

  16. Scaling of the dynamics of flexible Lennard-Jones chains

    DEFF Research Database (Denmark)

    Veldhorst, Arno; Dyre, J. C.; Schrøder, Thomas

    2014-01-01

    S/T , where ρ is density, T is temperature, and γ S is a material specific scaling exponent) is an approximation to a more general scaling predicted by the isomorph theory. Furthermore, the isomorph theory provides an explanation for Rosenfeld scaling (relaxation times and transport coefficients being...... functions of excess entropy) which has been observed in simulations of both molecular and polymeric systems. Doing molecular dynamics simulations of flexible Lennard-Jones chains (LJC) with rigid bonds, we here provide the first detailed test of the isomorph theory applied to flexible chain molecules. We...... confirm the existence of isomorphs, which are curves in the phase diagram along which the dynamics is invariant in the appropriate reduced units. This holds not only for the relaxation times but also for the full time dependence of the dynamics, including chain specific dynamics such as the end...

  17. More on the melting of Lennard-Jones clusters

    International Nuclear Information System (INIS)

    Garzon, I.L.; Avalos-Borja, M.; Blaisten-Barojas, E.

    1989-01-01

    The melting of 13-atom clusters interacting via Lennard-Jones potentials has been revisited using molecular dynamics coupled to steepest descent quenches. A procedure was devised to account for the fraction of times the global and local minima of the potential energy surface are accessed during a long trajectory. This quantity presents a sigmoid shape. A phenomenological model of melting is given in terms of a correlated walk that maps the short time excursions among the global and local minima in configuration space. Comparison between the simulation results and the theoretical model shows that the melting transition is well described in terms of the temperature changes of the fraction of high energy minima accessed during the cluster trajectory. Cooperativity is clear from the S shape of this quantity, i.e., the access to a local minimum favours the access to other local minima. (orig.)

  18. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard-Jones potential.

    Science.gov (United States)

    Geada, Isidro Lorenzo; Ramezani-Dakhel, Hadi; Jamil, Tariq; Sulpizi, Marialore; Heinz, Hendrik

    2018-02-19

    Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard-Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.

  19. Size-effects on the surface tension near the critical point: Monte Carlo simulations of the Lennard-Jones fluid

    Science.gov (United States)

    Goujon, Florent; Ghoufi, Aziz; Malfreyt, Patrice

    2018-02-01

    We report Monte Carlo (MC) simulations of the Lennard-Jones (LJ) fluid at the liquid-vapor interface in the critical region. A slab-based tail method is associated with the MC simulations to approach as close as possible the critical point (T∗ = 0.98 TC∗) . We investigate then the impact of system-sizes on the surface tension and coexisting densities by considering very large box dimensions for which the surface tension is independent of system-sizes at low temperatures.

  20. Spray flow-network flow transition of binary Lennard-Jones particle system

    KAUST Repository

    Inaoka, Hajime

    2010-07-01

    We simulate gas-liquid flows caused by rapid depressurization using a molecular dynamics model. The model consists of two types of Lennard-Jones particles, which we call liquid particles and gas particles. These two types of particles are distinguished by their mass and strength of interaction: a liquid particle has heavier mass and stronger interaction than a gas particle. By simulations with various initial number densities of these particles, we found that there is a transition from a spray flow to a network flow with an increase of the number density of the liquid particles. At the transition point, the size of the liquid droplets follows a power-law distribution, while it follows an exponential distribution when the number density of the liquid particles is lower than the critical value. The comparison between the transition of the model and that of models of percolation is discussed. The change of the average droplet size with the initial number density of the gas particles is also presented. © 2010 Elsevier B.V. All rights reserved.

  1. Single-site Lennard-Jones models via polynomial chaos surrogates of Monte Carlo molecular simulation

    KAUST Repository

    Kadoura, Ahmad Salim

    2016-06-01

    In this work, two Polynomial Chaos (PC) surrogates were generated to reproduce Monte Carlo (MC) molecular simulation results of the canonical (single-phase) and the NVT-Gibbs (two-phase) ensembles for a system of normalized structureless Lennard-Jones (LJ) particles. The main advantage of such surrogates, once generated, is the capability of accurately computing the needed thermodynamic quantities in a few seconds, thus efficiently replacing the computationally expensive MC molecular simulations. Benefiting from the tremendous computational time reduction, the PC surrogates were used to conduct large-scale optimization in order to propose single-site LJ models for several simple molecules. Experimental data, a set of supercritical isotherms, and part of the two-phase envelope, of several pure components were used for tuning the LJ parameters (ε, σ). Based on the conducted optimization, excellent fit was obtained for different noble gases (Ar, Kr, and Xe) and other small molecules (CH4, N2, and CO). On the other hand, due to the simplicity of the LJ model used, dramatic deviations between simulation and experimental data were observed, especially in the two-phase region, for more complex molecules such as CO2 and C2 H6.

  2. Enhancement of the droplet nucleation in a dense supersaturated Lennard-Jones vapor

    Energy Technology Data Exchange (ETDEWEB)

    Zhukhovitskii, D. I., E-mail: dmr@ihed.ras.ru [Joint Institute of High Temperatures, Russian Academy of Sciences, Izhorskaya 13, Bd. 2, 125412 Moscow (Russian Federation)

    2016-05-14

    The vapor–liquid nucleation in a dense Lennard-Jones system is studied analytically and numerically. A solution of the nucleation kinetic equations, which includes the elementary processes of condensation/evaporation involving the lightest clusters, is obtained, and the nucleation rate is calculated. Based on the equation of state for the cluster vapor, the pre-exponential factor is obtained. The latter diverges as a spinodal is reached, which results in the nucleation enhancement. The work of critical cluster formation is calculated using the previously developed two-parameter model (TPM) of small clusters. A simple expression for the nucleation rate is deduced and it is shown that the work of cluster formation is reduced for a dense vapor. This results in the nucleation enhancement as well. To verify the TPM, a simulation is performed that mimics a steady-state nucleation experiments in the thermal diffusion cloud chamber. The nucleating vapor with and without a carrier gas is simulated using two different thermostats for the monomers and clusters. The TPM proves to match the simulation results of this work and of other studies.

  3. Chemical potential and solid-solid equilibrium of near-spherical Lennard-Jones dumbbell crystal

    International Nuclear Information System (INIS)

    Lee, Sangwon; Kim, Minkyu; Chang, Jaeeon

    2016-01-01

    We studied the orientational order-disorder transition of crystals made up of near-spherical Lennard-Jones dumbbells, of which reduced bond lengths are 0.225, 0.250 and 0.275. Various techniques of Monte Carlo (MC) simulations are used to calculate the chemical potentials of ordered and disordered crystals, and thereby to predict order disorder phase transition. First, we performed NPT MC simulations to determine crystal structure, equilibrium positions and orientations of the molecules. We then calculated the free energies of the crystals using the expanded ensemble MC simulations combined with the Einstein-molecule method and the thermodynamic integration method. The solid-solid phase equilibrium is determined from the free energy profiles of the individual phases by equating the chemical potential. The predictions of phase transition obtained from the conventional NPT MC simulation and the free energy simulation were in excellent agreement with each other, which confirms the validity of the present method of calculating the chemical potential of crystal. In addition, the Gibbs-Duhem integration was performed to obtain a complete coexistence curve between the two crystal phases. Orientational probability distributions of molecular axes were analyzed to find the characteristic behavior of rotational motion of molecule in the crystal. At sufficiently low temperature, flipping rotation of molecule in the ordered crystal is suppressed. In contrast, the flipping rotation occurs at higher temperature close to the transition while orientationally ordered structure is still maintained. In the free energy calculation, such a unique rotational behavior requires to use a suitable form of external rotational potential with proper symmetry number. The present study demonstrates how one can judiciously choose a correct simulation scheme for the calculation of chemical potentials of molecular crystals.

  4. Collision kernels in the eikonal approximation for Lennard-Jones interaction potential

    International Nuclear Information System (INIS)

    Zielinska, S.

    1985-03-01

    The velocity changing collisions are conveniently described by collisional kernels. These kernels depend on an interaction potential and there is a necessity for evaluating them for realistic interatomic potentials. Using the collision kernels, we are able to investigate the redistribution of atomic population's caused by the laser light and velocity changing collisions. In this paper we present the method of evaluating the collision kernels in the eikonal approximation. We discuss the influence of the potential parameters Rsub(o)sup(i), epsilonsub(o)sup(i) on kernel width for a given atomic state. It turns out that unlike the collision kernel for the hard sphere model of scattering the Lennard-Jones kernel is not so sensitive to changes of Rsub(o)sup(i) as the previous one. Contrary to the general tendency of approximating collisional kernels by the Gaussian curve, kernels for the Lennard-Jones potential do not exhibit such a behaviour. (author)

  5. Fluctuations and thermodynamic response functions in a Lennard-Jones solid

    International Nuclear Information System (INIS)

    Li, M.; Johnson, W.L.

    1992-01-01

    Thermodynamic response functions of a nearest-neighbor Lennard-Jones solid--heat capacity, thermal-expansion coefficient, compressibility, and elastic constants--are calculated directly from fluctuations using molecular-dynamics simulations. The algorithm used is the earlier Parrinello-Rahman molecular dynamics modified to take into account symmetry and rotation invariance of the system under investigation. The convergence is very fast and results are in good agreement with existing Monte Carlo and molecular-dynamics results

  6. Metastability, spectrum, and eigencurrents of the Lennard-Jones-38 network

    International Nuclear Information System (INIS)

    Cameron, Maria K.

    2014-01-01

    We develop computational tools for spectral analysis of stochastic networks representing energy landscapes of atomic and molecular clusters. Physical meaning and some properties of eigenvalues, left and right eigenvectors, and eigencurrents are discussed. We propose an approach to compute a collection of eigenpairs and corresponding eigencurrents describing the most important relaxation processes taking place in the system on its way to the equilibrium. It is suitable for large and complex stochastic networks where pairwise transition rates, given by the Arrhenius law, vary by orders of magnitude. The proposed methodology is applied to the network representing the Lennard-Jones-38 cluster created by Wales's group. Its energy landscape has a double funnel structure with a deep and narrow face-centered cubic funnel and a shallower and wider icosahedral funnel. However, the complete spectrum of the generator matrix of the Lennard-Jones-38 network has no appreciable spectral gap separating the eigenvalue corresponding to the escape from the icosahedral funnel. We provide a detailed description of the escape process from the icosahedral funnel using the eigencurrent and demonstrate a superexponential growth of the corresponding eigenvalue. The proposed spectral approach is compared to the methodology of the Transition Path Theory. Finally, we discuss whether the Lennard-Jones-38 cluster is metastable from the points of view of a mathematician and a chemical physicist, and make a connection with experimental works

  7. Formation of global energy minimim structures in the growth process of Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Koshelev, Andrey; Shutovich, Andrey

    2003-01-01

    that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic numbers sequence for the clusters of noble gases atoms and compare...... for the clusters of noble gases atoms. Our method serves an efficient alternative to the global optimization techniques based on the Monte-Carlo simulations and it can be applied for the solution of a broad variety of problems in which atomic cluster structure is important....

  8. Evidence of hexatic phase formation in two-dimensional Lennard-Jones binary arrays

    International Nuclear Information System (INIS)

    Li, M.; Johnson, W.L.; Goddard, W.A. III

    1996-01-01

    We report evidence of the hexatic phase formation in Lennard-Jones binary substitutional random arrays from isothermal-isobaric molecular-dynamics simulations. The hexatic phase is analogous to those predicted in Kosterlitz-Thouless theory of melting that is characterized by short-range translational order and quasi-long-range orientational order. At the crystal to hexatic phase transition, dislocation pairs are observed to unbind into isolated dislocations. Further disordering of the hexatic phase, however, does not lead to dissociation of dislocations into disclinations. Instead, the dislocations become clustered and form dislocation networks which results in formation of amorphous phases. copyright 1996 The American Physical Society

  9. Nonlinear transport processes and fluid dynamics: Cylindrical Couette flow of Lennard-Jones fluids

    International Nuclear Information System (INIS)

    Khayat, R.E.; Eu, B.C.

    1988-01-01

    In this paper we report on calculations of flow profiles for cylindrical Couette flow of a Lennard-Jones fluid. The flow is subjected to a temperature gradient and thermoviscous effects are taken into consideration. We apply the generalized fluid dynamic equations which are provided by the modified moment method for the Boltzmann equation reported previously. The results of calculations are in good agreement with the Monte Carlo direct simulation method by K. Nanbu [Phys. Fluids 27, 2632 (1984)] for most of Knudsen numbers for which the simulation data are available

  10. Self-diffusion coefficients of the metastable Lennard-Jones vapor

    Energy Technology Data Exchange (ETDEWEB)

    Nie Chu; Zhou Youhua [School of Physics and Information Engineering, Jianghan University, Wuhan 430056 (China); Marlow, W H; Hassan, Y A [Department of Nuclear Engineering, Texas A and M University, College Station, TX 77843 (United States)], E-mail: yhzhou@jhun.edu.cn

    2008-10-15

    Self-diffusion coefficients of a metastable Lennard-Jones vapor were obtained using the memory function formalism and the frequency moments of the velocity autocorrelation function at reduced temperatures from 0.75 to 1.0. The radial density distribution functions used to evaluate the second, fourth and sixth frequency moments of the velocity autocorrelation function were obtained from the restricted canonical ensemble Monte Carlo simulation (Corti and Debenedetti 1994 Chem. Eng. Sci. 49 2717). The self-diffusion coefficients at reduced temperature 0.75 do not vary monotonically as the density increases, and for the other three temperatures the self-diffusion coefficients vary normally.

  11. Icosahedron-fcc transition size by molecular dynamics simulation of Lennard-Jones clusters at a finite temperature.

    Science.gov (United States)

    Ikeshoji, T; Torchet, G; de Feraudy, M F; Koga, K

    2001-03-01

    We studied finite-temperature ensembles of solid clusters produced by cooling liquid droplets either by evaporation or by a thermostat through a molecular dynamics calculation using the Lennard-Jones potential. The ensembles consist of either single or binary component clusters with 25% of the atoms 8% smaller in diameter than the other 75%. These clusters (380 clusters in total) exhibit various structures in the size range of n=160-2200, where n is the number of atoms in a cluster. For increasing size, the clusters show a gradual transition from icosahedral to a variety of structures: decahedral, face centered cubic, a small amount of hexagonal, and some icosahedral structures. They are asymmetrical or faulted. Electron diffraction patterns calculated with average structure factors of clusters after grouping them into several size regions are very similar to those experimentally observed. The size transition is around n=450 for single component clusters whatever the cooling process, evaporation or thermostat. This size is smaller than the experimental transition size estimated for argon clusters formed in a supersonic expansion. The transition size for binary component clusters is around n=600 for evaporative cooling, and larger for thermostatic cooling. The larger transition size found for the binary component clusters is consistent with the large icosahedral Au-Fe and Au-Cu alloy clusters observed experimentally.

  12. Localized fluidity modes and the topology of the constant-potential-energy hypersurfaces of Lennard-Jones matter

    DEFF Research Database (Denmark)

    Cotterill, Rodney M J; Madsen, J.

    1986-01-01

    Sections of configuration space for Lennard-Jones matter were obtained by probing all the normal-mode energy profiles, following diagonalization of the dynamical matrix for a 240-particle system. For the crystal and sufficiently cold glass, these are single welled, whereas increasing numbers...... of double wells occur as the glass is warmed toward the fluid. This indicates that there might be a fundamental difference between the topologies of the constant-potential-energy hypersurfaces of crystalline and noncrystalline Lennard-Jones matter....

  13. Viscoelastic crack propagation and closing with Lennard-Jones surface forces

    International Nuclear Information System (INIS)

    Greenwood, J A

    2007-01-01

    An analysis of the opening and closing of a crack in a viscoelastic solid has been made assuming a Lennard-Jones law of force acting between the crack faces. The results are compared with those of an earlier analysis in which a simple Dugdale model of the surface forces was assumed. The approximate 'reciprocal rule' between the apparent surface energies for opening and closing cracks is confirmed. At low speeds a linear relation between the apparent surface energy and the crack speed is found. The lengths of the process zone for opening and closing cracks are found to be very similar and so presumably are not responsible for the very different values of the apparent surface energy

  14. Viscoelastic crack propagation and closing with Lennard-Jones surface forces

    Energy Technology Data Exchange (ETDEWEB)

    Greenwood, J A [Department of Engineering, Trumpington Street, Cambridge, CB2 1PZ (United Kingdom)

    2007-03-21

    An analysis of the opening and closing of a crack in a viscoelastic solid has been made assuming a Lennard-Jones law of force acting between the crack faces. The results are compared with those of an earlier analysis in which a simple Dugdale model of the surface forces was assumed. The approximate 'reciprocal rule' between the apparent surface energies for opening and closing cracks is confirmed. At low speeds a linear relation between the apparent surface energy and the crack speed is found. The lengths of the process zone for opening and closing cracks are found to be very similar and so presumably are not responsible for the very different values of the apparent surface energy.

  15. Dynamics of vacancies in two-dimensional Lennard-Jones crystals

    Science.gov (United States)

    Yao, Zhenwei; Olvera de La Cruz, Monica

    2015-03-01

    Vacancies represent an important class of crystallographic defects, and their behaviors can be strongly coupled with relevant material properties. We report the rich dynamics of vacancies in two-dimensional Lennard-Jones crystals in several thermodynamic states. Specifically, we numerically observe significantly faster diffusion of the 2-point vacancy with two missing particles in comparison with other types of vacancies; it opens the possibility of doping 2-point vacancies into atomic materials to enhance atomic migration. In addition, the resulting dislocations in the healing of a long vacancy suggest the intimate connection between vacancies and topological defects that may provide an extra dimension in the engineering of defects in extensive crystalline materials for desired properties. We thank the financial support from the U.S. Department of Commerce, National Institute of Standards and Technology, the Office of the Director of Defense Research and Engineering (DDR&E) and the Air Force Office of Scientific Research.

  16. Viscous Growth in Spinodal Decomposition of the Two-component Lennard-Jones Model in Two Dimensions

    DEFF Research Database (Denmark)

    Laradji, M.; Toxvaerd, S.; Mouritsen, Ole G.

    1997-01-01

    The dynamics of phase separation of a two-component Lennard-Jones model in three dimensions is investigated by means of large scale molecular dynamics simulation. A systematic study over a wide range of quench temperatures within the coexistence region shows that the binary system reaches...

  17. Analytical tools for solitons and periodic waves corresponding to phonons on Lennard-Jones lattices in helical proteins

    DEFF Research Database (Denmark)

    D'ovidio, Francesco; Bohr, Henrik; Lindgård, Per-Anker

    2005-01-01

    We study the propagation of solitons along the hydrogen bonds of an alpha helix. Modeling the hydrogen and peptide bonds with Lennard-Jones potentials, we show that the solitons can appear spontaneously and have long lifetimes. Remarkably, even if no explicit solution is known for the Lennard-Jon...

  18. Efficient Implementations of Molecular Dynamics Simulations for Lennard-Jones Systems

    KAUST Repository

    Watanabe, H.

    2011-08-01

    Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also explained. A simple spatialdecomposition-based strategy is adopted for parallelization. By utilizing the developed code, benchmark simulations are performed on a HITACHI SR16000/J2 system consisting of IBM POWER6 processors which are 4.7 GHz at the National Institute for Fusion Science (NIFS) and an SGI Altix ICE 8400EX system consisting of Intel Xeon processors which are 2.93 GHz at the Institute for Solid State Physics (ISSP), the University of Tokyo. The parallelization efficiency of the largest run, consisting of 4.1 billion particles with 8192 MPI processes, is about 73% relative to that of the smallest run with 128 MPI processes at NIFS, and it is about 66% relative to that of the smallest run with 4 MPI processes at ISSP. The factors causing the parallel overhead are investigated. It is found that fluctuations of the execution time of each process degrade the parallel efficiency. These fluctuations may be due to the interference of the operating system, which is known as OS Jitter.

  19. Thermodynamic equivalence between the Lennard-Jones and hard-core attractive Yukawa systems

    International Nuclear Information System (INIS)

    Kadiri, Y.; Albaki, R.; Bretonnet, J.L.

    2008-01-01

    The investigation of the thermodynamic properties of the Lennard-Jones (LJ) fluid is made by means of a system of particles interacting with a potential of hard-core plus attractive Yukawa tail (HCY). Due to the similarity between the LJ potential and the HCY potential in its overall form, it is worthwhile seeking to approximate the LJ potential in much the same way that the hard-sphere reference potential has been so used. The study consists in describing the thermodynamics of the LJ fluid in terms of the equivalent HCY system, whose the properties are known accurately, by means of mapping the thermodynamic quantities for the HCY potential parameters. The method is feasible owing to a convenient analytical expression of the Helmholtz free energy from the mean-spherical approximation expanded in power of the inverse temperature. Two different procedures are used to determine the parameters of the HCY potential as a function of the thermodynamic states: one is based on the simultaneous fits of pressure and internal energy of the LJ system and the other uses the concept of collision frequency. The reasonable homogeneity of the results in both procedures of mapping makes that the HCY potential is a very good reference system, whose the proposed theoretical expressions can be used confidently to predict the thermodynamic properties of more realistic potentials

  20. Modified Benedict-Webb-Rubin Equation of State for the Modified Lennard-Jones Fluid

    Science.gov (United States)

    Asano, Yuta; Fuchizaki, Kazuhiro

    2014-03-01

    We have proposed a modified Lennard-Jones (mLJ) potential to deal with problems, such as the accurate determination of the melting condition, in which an attractive interaction plays an essential role, but its range need not necessarily extend to infinity. An accurate phase diagram, including the triple and the critical points of the system characterized by the mLJ potential, has been investigated using mainly thermodynamic integration. To predict the thermodynamic behavior of the system, it is further desired to construct the equation of state (EOS) as accurately as possible. The modified Benedict-Webb-Rubin EOS was employed to this end. The 33 parameters involved in the equation were carefully determined in order for the EOS to be compatible with the temperature dependences of the virial coefficients as well as with an extremely large set of thermodynamic data obtained from our own molecular dynamics simulation performed over a wide fluid region. The resultant EOS was found to be not only sufficiently accurate at temperatures up to twenty times as high as the critical-point temperature but also effective in practical use.

  1. Comprehensive representation of the Lennard-Jones equation of state based on molecular dynamics simulation data

    Science.gov (United States)

    Pieprzyk, S.; Brańka, A. C.; Maćkowiak, Sz.; Heyes, D. M.

    2018-03-01

    The equation of state (EoS) of the Lennard-Jones fluid is calculated using a new set of molecular dynamics data which extends to higher temperature than in previous studies. The modified Benedict-Webb-Rubin (MBWR) equation, which goes up to ca. T ˜ 6, is reparametrized with new simulation data. A new analytic form for the EoS, which breaks the fluid range into two regions with different analytic forms and goes up to ca. T ≃ 35, is also proposed. The accuracy of the new formulas is at least as good as the MBWR fit and goes to much higher temperature allowing it to now encompass the Amagat line. The fitted formula extends into the high temperature range where the system can be well represented by inverse power potential scaling, which means that our specification of the equation of state covers the entire (ρ, T) plane. Accurate analytic fit formulas for the Boyle, Amagat, and inversion curves are presented. Parametrizations of the extrema loci of the isochoric, CV, and isobaric, CP, heat capacities are given. As found by others, a line maxima of CP terminates in the critical point region, and a line of minima of CP terminates on the freezing line. The line of maxima of CV terminates close to or at the critical point, and a line of minima of CV terminates to the right of the critical point. No evidence for a divergence in CV in the critical region is found.

  2. Drying and wetting transitions of a Lennard-Jones fluid: Simulations and density functional theory

    Science.gov (United States)

    Evans, Robert; Stewart, Maria C.; Wilding, Nigel B.

    2017-07-01

    We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated Lennard-Jones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these transitions depends on whether the wall-fluid attraction has a long ranged (LR) power law decay or is instead truncated, rendering it short ranged (SR). Using grand canonical Monte Carlo simulation and classical density functional theory, we examine both cases in detail. We find that for the LR case wetting is first order, while drying is continuous (critical) and occurs exactly at zero attractive wall strength, i.e., in the limit of a hard wall. In the SR case, drying is also critical but the order of the wetting transition depends on the truncation range of the wall-fluid potential. We characterize the approach to critical drying and wetting in terms of the density and local compressibility profiles and via the finite-size scaling properties of the probability distribution of the overall density. For the LR case, where the drying point is known exactly, this analysis allows us to estimate the exponent ν∥, which controls the parallel correlation length, i.e., the extent of vapor bubbles at the wall. Surprisingly, the value we obtain is over twice that predicted by mean field and renormalization group calculations, despite the fact that our three dimensional system is at the upper critical dimension where mean field theory for critical exponents is expected to hold. Possible reasons for this discrepancy are discussed in the light of fresh insights into the nature of near critical finite-size effects.

  3. Drying and wetting transitions of a Lennard-Jones fluid: Simulations and density functional theory.

    Science.gov (United States)

    Evans, Robert; Stewart, Maria C; Wilding, Nigel B

    2017-07-28

    We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated Lennard-Jones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these transitions depends on whether the wall-fluid attraction has a long ranged (LR) power law decay or is instead truncated, rendering it short ranged (SR). Using grand canonical Monte Carlo simulation and classical density functional theory, we examine both cases in detail. We find that for the LR case wetting is first order, while drying is continuous (critical) and occurs exactly at zero attractive wall strength, i.e., in the limit of a hard wall. In the SR case, drying is also critical but the order of the wetting transition depends on the truncation range of the wall-fluid potential. We characterize the approach to critical drying and wetting in terms of the density and local compressibility profiles and via the finite-size scaling properties of the probability distribution of the overall density. For the LR case, where the drying point is known exactly, this analysis allows us to estimate the exponent ν ∥ , which controls the parallel correlation length, i.e., the extent of vapor bubbles at the wall. Surprisingly, the value we obtain is over twice that predicted by mean field and renormalization group calculations, despite the fact that our three dimensional system is at the upper critical dimension where mean field theory for critical exponents is expected to hold. Possible reasons for this discrepancy are discussed in the light of fresh insights into the nature of near critical finite-size effects.

  4. The impact range for smooth wall–liquid interactions in nanoconfined liquids

    DEFF Research Database (Denmark)

    Ingebrigtsen, Trond; Dyre, J. C.

    2014-01-01

    decade. Inspired by these observations, we present results from molecular dynamics computer simulations of four nanoconfined liquids (the single-component Lennard-Jones liquid, the Kob–Andersen binary Lennard-Jones mixture, an asymmetric dumbbell model, and the Dzugutov liquid) demonstrating also...

  5. The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells.

    Science.gov (United States)

    Sweatman, Martin B; Atamas, Alexander; Leyssale, Jean-Marc

    2009-01-14

    The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N(2) and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.

  6. Density-scaling exponents and virial potential-energy correlation coefficients for the (2n, n) Lennard-Jones system

    DEFF Research Database (Denmark)

    Friisberg, Ida Marie; Costigliola, Lorenzo; Dyre, Jeppe C.

    2017-01-01

    This paper investigates the relation between the density-scaling exponent γ and the virial potentialenergy coefficient R at several thermodynamic state points in three dimensions for the generalized (2n, n) Lennard-Jones (LJ) system for n = 4, 9, 12, 18, as well as for the standard n = 6 LJ system...... in two, three, and four dimensions. The state points studied include many low-density states at which the virial potentialenergy correlations are not strong. For these state points we find the roughly linear relation γ ∼= 3n R/d in d dimensions. This result is discussed in light of the approximate...... → 1, a limit that is approached at high densities and/or high temperatures at which the repulsive r−2n term dominates the physics....

  7. Premelting, solid-fluid equilibria, and thermodynamic properties in the high density region based on the Lennard-Jones potential

    Science.gov (United States)

    Köster, Andreas; Mausbach, Peter; Vrabec, Jadran

    2017-10-01

    The Lennard-Jones potential is used to study the high density fluid and face centered cubic solid state region, including solid-fluid equilibria. Numerous thermodynamic properties are considered, elucidating the behavior of matter in this poorly studied region. The present molecular simulation results are extensively compared to the latest and most accurate equation of state models for fluid and solid phases. It is shown that current models do not cover the thermodynamics of the system adequately near the solid-fluid phase transition. Furthermore, thermodynamic stability is analyzed, indicating that published solid-fluid coexistence data may not be correct at high temperatures. Particular attention is paid to the premelting zone, a range of states close to the melting line, which is characterized by strong variations of several thermodynamic properties. Because the underlying microscopic mechanisms are not yet fully understood, it is hoped that these data may contribute to the development of a theoretical framework for describing premelting effects.

  8. Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites.

    Science.gov (United States)

    Zimmerman, Paul M; Head-Gordon, Martin; Bell, Alexis T

    2011-06-14

    Quantum mechanics/molecular mechanics (QM/MM) models are an appealing method for performing zeolite simulations. In QM/MM, a small cluster chosen to encompass the active center is described by QM, while the rest of the zeolite is described by MM. In the present study, we demonstrate that the charges and Lennard-Jones parameters on Si and O must be chosen properly for QM/MM calculations of adsorption energies and activation energies to agree closely with full QM calculations. The selection of parameters for Si and O is based on using the ωB97X-D functional for DFT calculations of the QM region, which is effective in capturing the effects of van der Waals interactions. A comparison of the heats of adsorption for a variety of adsorbates and activation energies for the cracking of propane and butane reveals that energies derived from QM/MM calculation carried out with appropriately selected MM parameters agree to within an rms error of ∼1.5 kcal/mol with QM calculations. To avoid reparametrization for new substrates, Lennard-Jones zeolite parameters are chosen to be compatible with existing CHARMM parameters. Transferability of these parameters is demonstrated by tests utilizing the B3LYP density functional and simulations of MFI and FAU zeolites. Moreover, the computational time for QM/MM calculations is considerably lower than that for QM calculations, and the ratio of computational times decreases rapidly with increasing size of the cluster used to represent the zeolite.

  9. A reference-modified density functional theory: An application to solvation free-energy calculations for a Lennard-Jones solution.

    Science.gov (United States)

    Sumi, Tomonari; Maruyama, Yutaka; Mitsutake, Ayori; Koga, Kenichiro

    2016-06-14

    In the conventional classical density functional theory (DFT) for simple fluids, an ideal gas is usually chosen as the reference system because there is a one-to-one correspondence between the external field and the density distribution function, and the exact intrinsic free-energy functional is available for the ideal gas. In this case, the second-order density functional Taylor series expansion of the excess intrinsic free-energy functional provides the hypernetted-chain (HNC) approximation. Recently, it has been shown that the HNC approximation significantly overestimates the solvation free energy (SFE) for an infinitely dilute Lennard-Jones (LJ) solution, especially when the solute particles are several times larger than the solvent particles [T. Miyata and J. Thapa, Chem. Phys. Lett. 604, 122 (2014)]. In the present study, we propose a reference-modified density functional theory as a systematic approach to improve the SFE functional as well as the pair distribution functions. The second-order density functional Taylor series expansion for the excess part of the intrinsic free-energy functional in which a hard-sphere fluid is introduced as the reference system instead of an ideal gas is applied to the LJ pure and infinitely dilute solution systems and is proved to remarkably improve the drawbacks of the HNC approximation. Furthermore, the third-order density functional expansion approximation in which a factorization approximation is applied to the triplet direct correlation function is examined for the LJ systems. We also show that the third-order contribution can yield further refinements for both the pair distribution function and the excess chemical potential for the pure LJ liquids.

  10. Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles.

    Science.gov (United States)

    Mirzaeinia, Ali; Feyzi, Farzaneh; Hashemianzadeh, Seyed Majid

    2017-12-07

    Simple and accurate expressions are presented for the equation of state (EOS) and absolute Helmholtz free energy of a system composed of simple atomic particles interacting through the repulsive Lennard-Jones potential model in the fluid and solid phases. The introduced EOS has 17 and 22 coefficients for fluid and solid phases, respectively, which are regressed to the Monte Carlo (MC) simulation data over the reduced temperature range of 0.6≤T * ≤6.0 and the packing fraction range of 0.1 ≤ η ≤ 0.72. The average absolute relative percent deviation in fitting the EOS parameters to the MC data is 0.06 and 0.14 for the fluid and solid phases, respectively. The thermodynamic integration method is used to calculate the free energy using the MC simulation results. The Helmholtz free energy of the ideal gas is employed as the reference state for the fluid phase. For the solid phase, the values of the free energy at the reduced density equivalent to the close-packed of a hard sphere are used as the reference state. To check the validity of the predicted values of the Helmholtz free energy, the Widom particle insertion method and the Einstein crystal technique of Frenkel and Ladd are employed. The results obtained from the MC simulation approaches are well agreed to the EOS results, which show that the proposed model can reliably be utilized in the framework of thermodynamic theories.

  11. Influence of DC electric field on the Lennard-Jones potential and phonon vibrations of carbon nanotube on catalyst

    International Nuclear Information System (INIS)

    Saeidi, Mohammadreza; Vaezzadeh, Majid; Badakhshan, Farzaneh

    2011-01-01

    Influence of DC electric field on carbon nanotube (CNT) growth in chemical vapor deposition is studied. Investigation of electric field effect in van der Waals interaction shows that increase in DC electric field raises the magnitude of attractive term of the Lennard-Jones potential. By using a theoretical model based on phonon vibrations of CNT on catalyst, it is shown that there is an optimum field for growth. Also it is observed that CNT under optimum electric field is longer than CNT in the absence of field. Finally, the relation between optimum DC electric field and type of catalyst is investigated and for some intervals of electric field, the best catalyst is introduced, which is very useful for experimental researches. -- Research highlights: → Influence of DC electric field on CNT growth in CVD. → Effect of electric field on van der Waals interaction between CNT and its catalyst. → Applying DC electric field increases attractive term of Lennard-Jonespotential. → There is an optimum DC field for CNT growth. → For catalyst with stronger van der Waals interaction, optimum field is smaller.

  12. Numerical computations of the Lennard-Jones resonances and ''relative displacements'' of the scattered atomic beams from the system He/LiF(001)

    International Nuclear Information System (INIS)

    Garcia, N.

    1976-01-01

    This paper considers the effect of the attractive part of the interaction potential on the scattering of He atoms from a LiF(001) surface. We calculate, in particular, the Lennard-Jones resonances on the intensities and the phases of the scattered amplitudes, using a square well in the front of a hard corrugated surface model. We show that the amplitudes for incident energies smaller than the depth of the well are dominated by the resonances

  13. Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations.

    Science.gov (United States)

    Kaukonen, M; Gulans, A; Havu, P; Kauppinen, E

    2012-03-05

    Lennard-Jones (LJ) parameters are derived for classical nonpolarizable force fields for carbon nanotubes (CNTs) and for CNT-water interaction from van der Waals (vdW) enhanced density functional calculations. The new LJ parameters for carbon-carbon interactions are of the same order as those previously used in the literature but differ significantly for CNT-water interactions. This may partially originate from the fact that in addition to pure vdW interactions the polarization and other quantum mechanics effects are embedded into the LJ-potential. Copyright © 2012 Wiley Periodicals, Inc.

  14. Phase separation of a Lennard-Jones fluid interacting with a long, condensed polymer chain: implications for the nuclear body formation near chromosomes.

    Science.gov (United States)

    Oh, Inrok; Choi, Saehyun; Jung, YounJoon; Kim, Jun Soo

    2015-08-28

    Phase separation in a biological cell nucleus occurs in a heterogeneous environment filled with a high density of chromatins and thus it is inevitably influenced by interactions with chromatins. As a model system of nuclear body formation in a cell nucleus filled with chromatins, we simulate the phase separation of a low-density Lennard-Jones (LJ) fluid interacting with a long, condensed polymer chain. The influence of the density variation of LJ particles above and below the phase boundary and the role of attractive interactions between LJ particles and polymer segments are investigated at a fixed value of strong self-interaction between LJ particles. For a density of LJ particles above the phase boundary, phase separation occurs and a dense domain of LJ particles forms irrespective of interactions with the condensed polymer chain whereas its localization relative to the polymer chain is determined by the LJ-polymer attraction strength. Especially, in the case of moderately weak attractions, the domain forms separately from the polymer chain and subsequently associates with the polymer chain. When the density is below the phase boundary, however, the formation of a dense domain is possible only when the LJ-polymer attraction is strong enough, for which the domain grows in direct contact with the interacting polymer chain. In this work, different growth behaviors of LJ particles result from the differences in the density of LJ particles and in the LJ-polymer interaction, and this work suggests that the distinct formation of activity-dependent and activity-independent nuclear bodies (NBs) in a cell nucleus may originate from the differences in the concentrations of body-specific NB components and in their interaction with chromatins.

  15. Growing correlation length on cooling below the onset of caging in a simulated glass-forming liquid

    DEFF Research Database (Denmark)

    Lačević, N.; Starr, F. W.; Schrøder, Thomas

    2002-01-01

    We present a calculation of a fourth-order, time-dependent density correlation function that measures higher-order spatiotemporal correlations of the density of a liquid. From molecular dynamics simulations of a glass-forming Lennard-Jones liquid, we find that the characteristic length scale...... of the dynamics of the liquid in the alpha-relaxation regime....

  16. On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

    NARCIS (Netherlands)

    Van Westen, T.; Vlugt, T.J.H.; Gross, J.

    2015-01-01

    We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well- (SW) and Lennard-Jones (LJ) chain

  17. Feasibility of a single-parameter description of equilibrium viscous liquid dynamics

    DEFF Research Database (Denmark)

    Pedersen, Ulf Rørbæk; Christensen, Tage Emil; Schrøder, Thomas

    2008-01-01

    -Andersen binary Lennard-Jones mixture as well as for an asymmetric dumbbell model liquid, a single-parameter description works quite well. This is confirmed by time-domain results where it is found that energy and pressure fluctuations are strongly correlated on the alpha time scale in the constant...

  18. Scaling of viscous dynamics in simple liquids

    DEFF Research Database (Denmark)

    Bøhling, Lasse; Ingebrigtsen, Trond; Grzybowski, A.

    2012-01-01

    Supercooled liquids are characterized by relaxation times that increase dramatically by cooling or compression. From a single assumption follows a scaling law according to which the relaxation time is a function of h(ρ) over temperature, where ρ is the density and the function h(ρ) depends...... on the liquid in question. This scaling is demonstrated to work well for simulations of the Kob–Andersen binary Lennard-Jones mixture and two molecular models, as well as for the experimental results for two van der Waals liquids, dibutyl phthalate and decahydroisoquinoline. The often used power-law density...... scaling, h(ρ)∝ργ, is an approximation to the more general form of scaling discussed here. A thermodynamic derivation was previously given for an explicit expression for h(ρ) for liquids of particles interacting via the generalized Lennard-Jones potential. Here a statistical mechanics derivation is given...

  19. Lennard-Jones fluids in a nanochannel

    NARCIS (Netherlands)

    Hartkamp, Remco; Luding, Stefan; Nuernberg Messe GmbH,

    2010-01-01

    During the past few decades molecular dynamics has been a widely applied tool to simulate fluid confined in micro/nano geometries. What makes interfacial fluids fundamentally different from the bulk fluid is the fact that their density varies considerably over microscopic distances. A class of such

  20. Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

    Science.gov (United States)

    Reif, Maria M.; Hünenberger, Philippe H.

    2011-04-01

    The raw single-ion solvation free energies computed from atomistic (explicit-solvent) simulations are extremely sensitive to the boundary conditions and treatment of electrostatic interactions used during these simulations. However, as shown recently [M. A. Kastenholz and P. H. Hünenberger, J. Chem. Phys. 124, 224501 (2006), 10.1529/biophysj.106.083667; M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144103 (2010)], the application of appropriate correction terms permits to obtain methodology-independent results. The corrected values are then exclusively characteristic of the underlying molecular model including in particular the ion-solvent van der Waals interaction parameters, determining the effective ion size and the magnitude of its dispersion interactions. In the present study, the comparison of calculated (corrected) hydration free energies with experimental data (along with the consideration of ionic polarizabilities) is used to calibrate new sets of ion-solvent van der Waals (Lennard-Jones) interaction parameters for the alkali (Li+, Na+, K+, Rb+, Cs+) and halide (F-, Cl-, Br-, I-) ions along with either the SPC or the SPC/E water models. The experimental dataset is defined by conventional single-ion hydration free energies [Tissandier et al., J. Phys. Chem. A 102, 7787 (1998), 10.1021/jp982638r; Fawcett, J. Phys. Chem. B 103, 11181] along with three plausible choices for the (experimentally elusive) value of the absolute (intrinsic) hydration free energy of the proton, namely, Δ G_hyd^{ominus }[H+] = -1100, -1075 or -1050 kJ mol-1, resulting in three sets L, M, and H for the SPC water model and three sets LE, ME, and HE for the SPC/E water model (alternative sets can easily be interpolated to intermediate Δ G_hyd^{ominus }[H+] values). The residual sensitivity of the calculated (corrected) hydration free energies on the volume-pressure boundary conditions and on the effective ionic radius entering into the calculation of the correction terms is

  1. Dislocation-like Structures in a Simulated Liquid

    DEFF Research Database (Denmark)

    Cotterill, Rodney M J

    1979-01-01

    The free-volume distribution in a simulated Lennard-Jones liquid is heterogeneous. Chains of holes, appearing as segments rather than a continuous network, have lifetimes that are brief compared with the mean vibration period of the atoms. Larger isolated holes persist for longer times. If the ch......The free-volume distribution in a simulated Lennard-Jones liquid is heterogeneous. Chains of holes, appearing as segments rather than a continuous network, have lifetimes that are brief compared with the mean vibration period of the atoms. Larger isolated holes persist for longer times....... If the chains are interpreted as dislocation cores, the observed dislocation density is 1.0×1014 cm-2, but the actual density is probably higher....

  2. Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids

    Science.gov (United States)

    Pádua, Agílio A. H.

    2017-05-01

    One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable electron clouds. Polarisation can be included through fluctuating charges, induced multipoles, or Drude dipoles. This work uses Drude dipoles and is focused on room-temperature ionic liquids, for which fixed-charge models predict too slow dynamics. The aim of this study is to devise a strategy to adapt existing non-polarisable force fields upon addition of polarisation, because induction was already contained to an extent, implicitly, due to parametrisation against empirical data. Therefore, a fraction of the van der Waals interaction energy should be subtracted so that the Lennard-Jones terms only account for dispersion and the Drude dipoles for induction. Symmetry-adapted perturbation theory is used to resolve the dispersion and induction terms in dimers and to calculate scaling factors to reduce the Lennard-Jones terms from the non-polarisable model. Simply adding Drude dipoles to an existing fixed-charge model already improves the prediction of transport properties, increasing diffusion coefficients, and lowering the viscosity. Scaling down the Lennard-Jones terms leads to still faster dynamics and densities that match experiment extremely well. The concept developed here improves the overall prediction of density and transport properties and can be adapted to other models and systems. In terms of microscopic structure of the ionic liquids, the inclusion of polarisation and the down-scaling of Lennard-Jones terms affect only slightly the ordering of the first shell of counterions, leading to small decreases in coordination numbers. Remarkably, the effect of polarisation is major beyond first neighbours, significantly weakening spatial correlations, a structural effect that is certainly related to the faster dynamics of

  3. Fluctuations and Linear Response in Supercooled Liquids

    DEFF Research Database (Denmark)

    Nielsen, Johannes K.

    Fluctuation dissipation theorems are derived for thermodynamic properties like frequency dependent specific heat and compressibility. First the case where a systems dynamics are restricted by constant volume and energy is considered. The dynamic linear response to a heat pulse and a volume change...... of the theory in the field of supercooled liquids are showed. First the full frequency dependent thermodynamic response matrix is extracted from simulations of a binary Lennard Jones liquid. Secondly some simple stochastic models of supercooled liquids are analysed in the framework of linear thermodynamic...

  4. Strong pressure-energy correlations in van der Waals liquids

    DEFF Research Database (Denmark)

    Pedersen, Ulf Rørbæk; Bailey, Nicholas; Schrøder, Thomas

    2008-01-01

    in the crystal and glass phases reflect an effective inverse power-law repulsive potential dominating fluctuations, even at zero and slightly negative pressure. In experimental data for supercritical argon, the correlations are found to be approximately 96%. Consequences for viscous liquid dynamics are discussed.......Strong correlations between equilibrium fluctuations of the configurational parts of pressure and energy are found in computer simulations of the Lennard-Jones liquid and other simple liquids, but not for hydrogen-bonding liquids such as methanol and water. The correlations that are present also...

  5. Communication: Simple liquids' high-density viscosity.

    Science.gov (United States)

    Costigliola, Lorenzo; Pedersen, Ulf R; Heyes, David M; Schrøder, Thomas B; Dyre, Jeppe C

    2018-02-28

    This paper argues that the viscosity of simple fluids at densities above that of the triple point is a specific function of temperature relative to the freezing temperature at the density in question. The proposed viscosity expression, which is arrived at in part by reference to the isomorph theory of systems with hidden scale invariance, describes computer simulations of the Lennard-Jones system as well as argon and methane experimental data and simulation results for an effective-pair-potential model of liquid sodium.

  6. Communication: Simple liquids' high-density viscosity

    Science.gov (United States)

    Costigliola, Lorenzo; Pedersen, Ulf R.; Heyes, David M.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2018-02-01

    This paper argues that the viscosity of simple fluids at densities above that of the triple point is a specific function of temperature relative to the freezing temperature at the density in question. The proposed viscosity expression, which is arrived at in part by reference to the isomorph theory of systems with hidden scale invariance, describes computer simulations of the Lennard-Jones system as well as argon and methane experimental data and simulation results for an effective-pair-potential model of liquid sodium.

  7. Variation along liquid isomorphs of the driving force for crystallization

    DEFF Research Database (Denmark)

    Pedersen, Ulf Rørbæk; Adrjanowicz, Karolina; Niss, Kristine

    2017-01-01

    at a reference temperature. More general analysis allows interpretation of experimental data for molecular liquids such as dimethyl phthalate and indomethacin, and suggests that the isomorph scaling exponent γ in these cases is an increasing function of density, although this cannot be seen in measurements......We investigate the variation of the driving force for crystallization of a supercooled liquid along isomorphs, curves along which structure and dynamics are invariant. The variation is weak, and can be predicted accurately for the Lennard-Jones fluid using a recently developed formalism and data...

  8. Partial structure factors and orientational correlations in liquid HI

    International Nuclear Information System (INIS)

    Andreani, C.; Nardone, M.; Ricci, F.P.

    1993-01-01

    The three atomic partial structure factors of orthobaric liquid HI at 253 K derived from neutron diffraction experiments are presented. The analysis of these structure factors and of the corresponding pair distribution functions indicates that the molecular center of mass distribution function is essentially that of a monoatomic Lennard-Jones fluid and that the anisotropic part of the intermolecular potential is able to build up orientational correlations between molecular axes without however giving rise to well defined correlations between the intermolecular axis and the molecular axis. These findings are consistent with an anisotropic part of the intermolecular potential due essentially to electric multipoles. (authors). 4 figs., 4 refs

  9. On the potential energy landscape of supercooled liquids and glasses

    DEFF Research Database (Denmark)

    Rodney, D.; Schrøder, Thomas

    2011-01-01

    The activation-relaxation technique (ART), a saddle-point search method, is applied to determine the potential energy landscape around supercooled and glassy configurations of a three-dimensional binary Lennard-Jones system. We show a strong relation between the distribution of activation energies...... of transitions undergone by the same supercooled liquid during a time trajectory simulated by molecular dynamics. We find that ART is biased towards more heterogeneous transitions with higher activation energies and more broken bonds than the MD simulation....

  10. Comparison of potentials for polymeric liquids

    International Nuclear Information System (INIS)

    Jung, Hae Young

    2002-01-01

    Many theories for polymeric liquids are based on the concepts of cell, hole, free volume of lattice etc. In this theories, van der Waals potential, Lennard-Jones 6-12 potential and their modified potentials are commonly used. In this work, Mie(p,6)potential was applied to the Continuous Lattice Fluid Theory (which extends the discrete lattices of Lattice Fluid Theory to classically continuous lattices) and Dee-Walsch's Cell Theory (which modifies Flory's Equation of State Theory). Both of them are known to be successful theories for polymeric liquids. Thus, PVT values changing with p (the exponent in the repulsion potential) were calculated and compared with experimental values. And, calculated values of Lattice Fluid theory, Flory's Equation of State Theory and Cho-Sanchez Theory using perturbation method were also compared. Through the calculated results, van der Waals potential, Lennard-Jones 6-12 potential and Mie(p,6) potential for polymeric liquids were compared with each other

  11. Isomorphs in the phase diagram of a model liquid without inverse power law repulsion

    DEFF Research Database (Denmark)

    Veldhorst, Arnold Adriaan; Bøhling, Lasse; Dyre, J. C.

    2012-01-01

    scattering function are calculated. The results are shown to reflect a hidden scale invariance; despite its exponential repulsion the Buckingham potential is well approximated by an inverse power-law plus a linear term in the region of the first peak of the radial distribution function. As a consequence...... the dynamics of the viscous Buckingham liquid is mimicked by a corresponding model with purely repulsive inverse-power-law interactions. The results presented here closely resemble earlier results for Lennard-Jones type liquids, demonstrating that the existence of strong correlations and isomorphs does...... not depend critically on the mathematical form of the repulsion being an inverse power law....

  12. Estimating the density-scaling exponent of a monatomic liquid from its pair potential

    DEFF Research Database (Denmark)

    Bøhling, Lasse; Bailey, Nicholas; Schrøder, Thomas

    2014-01-01

    This paper investigates two conjectures for calculating the density dependence of the density-scaling exponent γ of a single-component, pair-potential liquid with strong virial potential-energy correlations. The first conjecture gives an analytical expression for γ directly in terms of the pair...... potential. The second conjecture is a refined version of this involving the most likely nearest-neighbor distance determined from the pair-correlation function. The conjectures are tested by simulations of three systems, one of which is the standard Lennard-Jones liquid. While both expressions give...

  13. Equilibrium fluctuations of the Lennard-Jones cluster surface

    Science.gov (United States)

    Zhukhovitskii, D. I.

    2008-11-01

    Spectra of the cluster surface equilibrium fluctuations are treated by decomposition into the bulk and net capillary ones. The bulk fluctuations without capillary ones are simulated by the surface of a cluster truncated by a sphere. The bulk fluctuation spectrum is shown to be generated primarily by the discontinuity in the spatial distribution of cluster internal particles. The net capillary fluctuation slice spectrum is obtained in molecular dynamics simulation by subtraction of the bulk fluctuation spectrum from the total one. This net spectrum is in the best agreement with a theoretical estimation if we assume the intrinsic surface tension to be independent of the wave number. The wave number cutoff is brought in balance with the intrinsic surface tension and excess surface area induced by the capillary fluctuations. It is shown that the ratio of the ordinary surface tension to the intrinsic one can be considered as a universal constant independent of the temperature and cluster size.

  14. From elementary steps to structural relaxation: a continuous-time random-walk analysis of a supercooled liquid.

    Science.gov (United States)

    Rubner, Oliver; Heuer, Andreas

    2008-07-01

    We show that the dynamics of supercooled liquids, analyzed from computer simulations of the binary mixture Lennard-Jones system, can be described in terms of a continuous-time random walk (CTRW). The required discretization comes from mapping the dynamics on transitions between metabasins. This yields a quantitative link between the elementary step and the full structural relaxation. The analysis involves a verification of the CTRW conditions as well as a quantitative test of the predictions. The wave-vector dependence of the relaxation time and the degree of nonexponentiality can be expressed in terms of the first moments of the waiting time distribution.

  15. Solvation in atomic liquids: connection between Gaussian field theory and density functional theory

    Directory of Open Access Journals (Sweden)

    V. Sergiievskyi

    2017-12-01

    Full Text Available For the problem of molecular solvation, formulated as a liquid submitted to the external potential field created by a molecular solute of arbitrary shape dissolved in that solvent, we draw a connection between the Gaussian field theory derived by David Chandler [Phys. Rev. E, 1993, 48, 2898] and classical density functional theory. We show that Chandler's results concerning the solvation of a hard core of arbitrary shape can be recovered by either minimising a linearised HNC functional using an auxiliary Lagrange multiplier field to impose a vanishing density inside the core, or by minimising this functional directly outside the core — indeed a simpler procedure. Those equivalent approaches are compared to two other variants of DFT, either in the HNC, or partially linearised HNC approximation, for the solvation of a Lennard-Jones solute of increasing size in a Lennard-Jones solvent. Compared to Monte-Carlo simulations, all those theories give acceptable results for the inhomogeneous solvent structure, but are completely out-of-range for the solvation free-energies. This can be fixed in DFT by adding a hard-sphere bridge correction to the HNC functional.

  16. Lattice model theory of the equation of state covering the gas, liquid, and solid phases

    Science.gov (United States)

    Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.

    1975-01-01

    The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

  17. Elastic properties of surfactant monolayers at liquid-liquid interfaces: A molecular dynamics study

    DEFF Research Database (Denmark)

    Laradji, Mohamed; Mouritsen, Ole G.

    2000-01-01

    Using a simple molecular model based on the Lennard-Jones potential, we systematically study the elastic properties of liquid-liquid interfaces containing surfactant molecules by means of extensive and large-scale molecular dynamics simulations. The main elastic constants of the interface...... is further increased. Using a Gaussian theory on an interfacial Ginzburg-Landau model of surfactants, we find that the initial decrease of the bending rigidity is attributed to coupling between fluctuations of the surfactant orientation field to those in the interfacial height. (C) 2000 American Institute......, corresponding to the interfacial tension and the mean bending modulus are determined from the analyses of the long-wavelength behavior of the structure factor of the capillary waves. We found that the interfacial tension decreases with increasing surfactant interfacial coverage and/or surfactant chain length...

  18. The structure of the solid-liquid interface: atomic size effect; La structure de l'interface solide-liquide: effet de taille atomique

    Energy Technology Data Exchange (ETDEWEB)

    Geysermans, P.; Pontikis, V. [Centre National de la Recherche Scientifique (CNRS), 94 - Vitry-sur-Seine (France). Centre d' Etudes de Chimie Metallurgique

    2002-09-01

    The atomic structure of the solid-liquid heterophase interface was investigated by using molecular dynamics. Two kinds of systems were studied; the first one was crystalline copper with (100) and (111) surface terminations in contact with liquid aluminium, while in the second one the interface was modelled by two systems in contact made of Lennard-Jones particles with different size ({sigma}) and energy ({epsilon}) parameters. We found that at the interface the liquid was layered whatever the crystallographic orientation of the surface. The layering of the liquid is still preserved when the ratio of particles sites ({chi}={sigma}{sub 1}/{sigma}{sub 2}) changes while an epitaxial relationship is always found between the crystal and the first liquid layer. The average density of the latter is closely related to the {chi} value. (authors)

  19. Isoviscosity lines and the liquid-glass transition in simple liquids.

    Science.gov (United States)

    Fomin, Yu D; Brazhkin, V V; Ryzhov, V N

    2012-07-01

    This article presents the study of the generic behavior of viscosity of liquids based on some simple theoretical models, the soft-spheres and Lennard-Jones systems. The use of these simple models allows us to investigate in detail the viscosity behavior in a wide range of temperatures and pressures including the high-temperature-high-pressure limits. Based on the simulation results, we discuss the shape of isoviscosity lines and analyze the glass transition at high temperatures and high pressures. Despite the fact that the viscosity drastically increases in the limit of high temperatures and high pressures along the melting line, the relaxation time rapidly decreases in this region, and the system becomes further from the glass transition.

  20. New theories for smectic and nematic liquid crystalline polymers

    International Nuclear Information System (INIS)

    Dowell, F.

    1987-01-01

    A summary of results from new statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with LCPs is presented. Thermodynamic and molecular ordering properties (including odd-even effects) have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories have been used to design new LCPs and new solvents and to predict and explain properties

  1. Thermophysical properties and some parameters of liquid sodium

    International Nuclear Information System (INIS)

    Rapeanu, S.; Padureanu, I.; Rotarescu, G.; Craciun, C.; Ion, M.

    1982-07-01

    In the paper are reported some results on the thermophysical properties of the liquid sodium obtained by means of the neutron scattering and of the theories existing for various physical parameters. The results are based on hard sphere approach and neutron diffraction experiments performed in the region of the small momentum transfer. From this measurement extrapolated at Q → 0, the packing fraction eta as a function of temperature in the range 100-600 deg is obtained. Knowing the parameter eta, the structure factor S(Q) and the radial distribution function g(r) are calculated. To calculate various physical parameters of the liquid sodium like: electrical resistivity, thermoelectric power, viscosity coefficient, electrical conductivity etc., S(Q), g(r) and a Lennard Jones interaction potential phi(r) are used. (authors)

  2. Vapour–liquid equilibria of the two-and three-dimensional ...

    Indian Academy of Sciences (India)

    We have carried out Monte Carlo simulations in Gibbs ensemble for two-and three-dimensional double Yukawa fluid. We have compared liquid–vapour equilibrium curve with that of Lennard-Jones, when parameters occurring in double Yukawa potential are chosen to fit Lennard-Jones potential. The results are in good ...

  3. Sub- and super-Maxwellian evaporation of simple gases from liquid water

    International Nuclear Information System (INIS)

    Kann, Z. R.; Skinner, J. L.

    2016-01-01

    Non-Maxwellian evaporation of light atoms and molecules (particles) such as He and H 2 from liquids has been observed experimentally. In this work, we use simulations to study systematically the evaporation of Lennard-Jones particles from liquid water. We find instances of sub- and super-Maxwellian evaporation, depending on the mass of the particle and the particle-water interaction strength. The observed trends are in qualitative agreement with experiment. We interpret these trends in terms of the potential of mean force and the effectiveness and frequency of collisions during the evaporation process. The angular distribution of evaporating particles is also analyzed, and it is shown that trends in the energy from velocity components tangential and normal to the liquid surface must be understood separately in order to interpret properly the angular distributions.

  4. New theories for smectic and nematic liquid-crystal polymers: Backbone LCPs [liquid crystalline polymers] and their mixtures and side-chain LCPs

    International Nuclear Information System (INIS)

    Dowell, F.

    1987-01-01

    A summary of predictions and explanations from statistical-physics theories for both backbone and side-chain liquid crystalline polymers (LCPs) and for mixtures with backbone LCPs are presented. Trends in the thermodynamic and molecular ordering properties have been calculated as a function of pressure, density, temperature, and molecule chemical structures (including degree of polymerization and the following properties of the chemical structures of the repeat units: lengths and shapes, intra-chain rotation energies, dipole moments, site-site polarizabilities and Lennard-Jones potentials, etc.) in nematic and multiple smectic-A LC phases and in the isotropic liquid phase. The theoretical results are found to be in good agreement with existing experimental data. These theories can also be applied to combined LCPs. Since these theories have no ad hoc or arbitrarily adjustable parameters, these theories can be used to design new LCPs and new solvents as well as to predict and explain properties. 27 refs., 4 tabs

  5. Role of the first coordination shell in determining the equilibrium structure and dynamics of simple liquids

    DEFF Research Database (Denmark)

    Toxværd, Søren; Dyre, J. C.

    2011-01-01

    . Lett. 103, 170601 (2009);10.1103/PhysRevLett.103.170601 J. Chem. Phys. 134, 214503 (2011)10.1063/1.3592709] . We present simulations of the standard Lennard-Jones liquid at several condensed-fluid state points, including a fairly low density state and a very high density state, as well as simulations......The traditional view that the physical properties of a simple liquid are determined primarily by its repulsive forces was recently challenged by Berthier and Tarjus, who showed that in some cases ignoring the attractions leads to large errors in the dynamics [L. Berthier and G. Tarjus, Phys. Rev...... are included in the simulations. What matters is whether or not interactions are included from all particles within the first coordination shell – the attractive forces can thus be ignored, but only at extremely high densities. The recognition of the importance of a local shell in condensed fluids goes back...

  6. A free energy study of the liquid-liquid phase transition of the Jagla ...

    Indian Academy of Sciences (India)

    Appendix” preliminary free energy surface calculations for select parameterizations of the generalized family of Jagla potentials spanning from the original (anomalous,water-like) Jagla model to the Lennard-Jones model. These calculations ...

  7. Probing heterogeneous dynamics from spatial density correlation in glass-forming liquids.

    Science.gov (United States)

    Li, Yan-Wei; Zhu, You-Liang; Sun, Zhao-Yan

    2016-12-01

    We numerically investigate the connection between spatial density correlation and dynamical heterogeneity in glass-forming liquids. We demonstrate that the cluster size defined by the spatial aggregation of densely packed particles (DPPs) can better capture the difference between the dynamics of the Lennard-Jones glass model and the Weeks-Chandler-Andersen truncation model than the commonly used pair correlation functions. More interestingly, we compare the mobility of DPPs and loosely packed particles, and we find that high local density correlates well with slow dynamics in systems with relatively hard repulsive interactions but links to mobile ones in the system with soft repulsive interactions at one relaxation time scale. Our results show clear evidence that the above model dependence behavior stems from the hopping motion of DPPs at the end of the caging stage due to the compressive nature of soft repulsive spheres, which activates the dynamics of DPPs in the α relaxation stage.

  8. A Four-Site Molecular Model for Simulations of Liquid Methanol and Water-Methanol Mixtures: MeOH-4P.

    Science.gov (United States)

    Martínez-Jiménez, Manuel; Saint-Martin, Humberto

    2018-04-17

    In this work, we present a new four-site potential for methanol, MeOH-4P, fitted to reproduce the dielectric constant ε, the surface tension γ s , and the liquid density ρ of the pure liquid at T = 298.15 K and p = 1 bar. The partial charges on each site were taken from the OPLS/2016 model with the only difference of putting the negative charge on the fourth site ( M) instead of on the O atom, as done in four-site water models. The original Lennard-Jones (LJ) parameters of OPLS/2016 for the methyl moiety (Me) were modified for the fitting of ρ and γ s , whereas the parameters of the TIP4P-FB water model were used for the O atom without change. Taking into account the energetic cost of the enhanced dipole relative to the isolated molecule, the results from simulations with this model showed good agreement with experiments for ρ, α p , κ T , C p , and Δ H v- l . Also, the temperature dependence of γ s and ε is satisfactory in the interval between 260 and 360 K, and the critical point description is similar to that of OPLS/2016. It is shown that orientational correlations, described by the Kirkwood factor G k , play a prominent role in the appropriate description of dielectric constants in existing models; unfortunately, the enhancement of the dipole moment produced a low diffusion coefficient D MeOH ; thus, a compromise was required between a good reproduction of ε and an acceptable D MeOH . The use of a fourth site resulted in a significant improvement for water-methanol mixtures described with TIP4P-FB and MeOH-4P, respectively, but required the modification of the LJ geometric combination rule to allow a good description of the methanol molar-fraction dependence of ρ, ε, and methanol (water) diffusion coefficients D MeOH ( D H 2 O ) and excess volume of mixing Δ V mix in the entire range of composition. The resulting free energy of hydration Δ G hyd shows excellent agreement with experiments in the interval between 280 and 360 K.

  9. Fusion process of Lennard-Jones clusters: global minima and magic numbers formation

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2004-01-01

    measured for the clusters of noble gas atoms. Our method serves as an efficient alternative to the global optimization techniques based on the Monte-Carlo simulations and it can be applied for the solutions of a broad variety of problems in which atomic cluster structure is important.......We present a new theoretical framework for modeling the fusion process of Lennard–Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing paths up to the cluster size of 150 atoms....... We demonstrate that in this way all known global minima structures of the (LJ)-clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence for the clusters of noble gas atoms and compare...

  10. Computer simulation of liquid crystals

    International Nuclear Information System (INIS)

    McBride, C.

    1999-01-01

    Molecular dynamics simulation performed on modern computer workstations provides a powerful tool for the investigation of the static and dynamic characteristics of liquid crystal phases. In this thesis molecular dynamics computer simulations have been performed for two model systems. Simulations of 4,4'-di-n-pentyl-bibicyclo[2.2.2]octane demonstrate the growth of a structurally ordered phase directly from an isotropic fluid. This is the first time that this has been achieved for an atomistic model. The results demonstrate a strong coupling between orientational ordering and molecular shape, but indicate that the coupling between molecular conformational changes and molecular reorientation is relatively weak. Simulations have also been performed for a hybrid Gay-Berne/Lennard-Jones model resulting in thermodynamically stable nematic and smectic phases. Frank elastic constants have been calculated for the nematic phase formed by the hybrid model through analysis of the fluctuations of the nematic director, giving results comparable with those found experimentally. Work presented in this thesis also describes the parameterization of the torsional potential of a fragment of a dimethyl siloxane polymer chain, disiloxane diol (HOMe 2 Si) 2 O, using ab initio quantum mechanical calculations. (author)

  11. Retention prediction and separation optimization under multilinear gradient elution in liquid chromatography with Microsoft Excel macros.

    Science.gov (United States)

    Fasoula, S; Zisi, Ch; Gika, H; Pappa-Louisi, A; Nikitas, P

    2015-05-22

    A package of Excel VBA macros have been developed for modeling multilinear gradient retention data obtained in single or double gradient elution mode by changing organic modifier(s) content and/or eluent pH. For this purpose, ten chromatographic models were used and four methods were adopted for their application. The methods were based on (a) the analytical expression of the retention time, provided that this expression is available, (b) the retention times estimated using the Nikitas-Pappa approach, (c) the stepwise approximation, and (d) a simple numerical approximation involving the trapezoid rule for integration of the fundamental equation for gradient elution. For all these methods, Excel VBA macros have been written and implemented using two different platforms; the fitting and the optimization platform. The fitting platform calculates not only the adjustable parameters of the chromatographic models, but also the significance of these parameters and furthermore predicts the analyte elution times. The optimization platform determines the gradient conditions that lead to the optimum separation of a mixture of analytes by using the Solver evolutionary mode, provided that proper constraints are set in order to obtain the optimum gradient profile in the minimum gradient time. The performance of the two platforms was tested using experimental and artificial data. It was found that using the proposed spreadsheets, fitting, prediction, and optimization can be performed easily and effectively under all conditions. Overall, the best performance is exhibited by the analytical and Nikitas-Pappa's methods, although the former cannot be used under all circumstances. Copyright © 2015 Elsevier B.V. All rights reserved.

  12. Pair Potential That Reproduces the Shape of Isochrones in Molecular Liquids

    DEFF Research Database (Denmark)

    Veldhorst, Arno; Schrøder, Thomas; Dyre, Jeppe C.

    2016-01-01

    -dependent function of density, h(ρ), which for real liquids is well approximated by a power law, ργ. However, in simulations, a power law is not adequate when density changes are large; typical models, such as Lennard-Jones liquids, show that γ(ρ) ≡ d ln h(ρ)/d ln ρ is a decreasing function of density. This article...... presents results from computer simulations using a new pair potential that diverges at a nonzero distance and can be tuned to give a more realistic shape of γ(ρ). Our results indicate that the finite size of molecules is an important factor to take into account when modeling liquids over a large density......Many liquids have curves (isomorphs) in their phase diagrams along which structure, dynamics, and some thermodynamic quantities are invariant in reduced units. A substantial part of their phase diagrams is thus effectively one dimensional. The shapes of these isomorphs are described by a material...

  13. Squeezout phenomena and boundary layer formation of a model ionic liquid under confinement and charging

    Science.gov (United States)

    Capozza, R.; Vanossi, A.; Benassi, A.; Tosatti, E.

    2015-02-01

    Electrical charging of parallel plates confining a model ionic liquid down to nanoscale distances yields a variety of charge-induced changes in the structural features of the confined film. That includes even-odd switching of the structural layering and charging-induced solidification and melting, with important changes of local ordering between and within layers, and of squeezout behavior. By means of molecular dynamics simulations, we explore this variety of phenomena in the simplest charged Lennard-Jones coarse-grained model including or excluding the effect a neutral tail giving an anisotropic shape to one of the model ions. Using these models and open conditions permitting the flow of ions in and out of the interplate gap, we simulate the liquid squeezout to obtain the distance dependent structure and forces between the plates during their adiabatic approach under load. Simulations at fixed applied force illustrate an effective electrical pumping of the ionic liquid, from a thick nearly solid film that withstands the interplate pressure for high plate charge to complete squeezout following melting near zero charge. Effective enthalpy curves obtained by integration of interplate forces versus distance show the local minima that correspond to layering and predict the switching between one minimum and another under squeezing and charging.

  14. Octadecylimidazolium ionic liquid-modified magnetic materials: Preparation, adsorption evaluation and their excellent application for honey and cinnamon.

    Science.gov (United States)

    Liu, Houmei; Li, Zhan; Takafuji, Makoto; Ihara, Hirotaka; Qiu, Hongdeng

    2017-08-15

    A novel and versatile adsorbent based on 1-octadecylimidazolium ionic liquid modified magnetic nanoparticles (Fe 3 O 4 @SiO 2 @ImC18) possessing of both magnetic property and excellent adsorption ability was successfully synthesized. Twelve compounds from four kinds of substances (alkylbenzenes, PAHs, flavonoids and organic acids) were chosen as probe molecules to evaluate adsorption properties of the new adsorbent. A series of adsorption experiments were conducted and results indicated both synergism and competition effects were existed and multiple interactions took place during adsorption process. After considerable acquaintances with the adsorbent, it was successfully applied for real samples analysis of honey and cinnamon. Three flavonoid compounds of myricetin, quercetin and luteolin from honey and cinnamic acid from cinnamon were all detected and quantified. Meanwhile, it reached 280-fold concentration reduction of interferent during the extraction of cinnamic acid from cinnamon. The recoveries were in the range of 85.4-94.8% with relative standard deviations (n=3) of 2.5-5.6%.The current study not only provided a strategy to evaluate new adsorbent, but also demonstrated the novel Fe 3 O 4 @SiO 2 @ImC18 material was reliable, accurate and suitable for sample pretreatment in pharmaceutical and food chemistry. Copyright © 2017 Elsevier Ltd. All rights reserved.

  15. Alternative Hamiltonian for molecular dynamics simulations in the grand canonical ensemble

    International Nuclear Information System (INIS)

    Lo, C.; Palmer, B.

    1995-01-01

    An alternative to the Hamiltonian of Cagin and Pettitt for performing molecular dynamics simulations in the grand canonical ensemble is presented and used as the basis for a new algorithm. The algorithm is tested on the ideal gas and the truncated and shifted Lennard-Jones fluid. Simulations are used to calculate the vapor--liquid coexistence points for the Lennard-Jones system and are found to be in agreement with previous calculations using Gibbs ensemble calculations and with the Nicolas equation of state. Simulations are also performed on the Lennard-Jones solid

  16. Computer simulation of liquid-vapor coexistence of confined quantum fluids.

    Science.gov (United States)

    Trejos, Víctor M; Gil-Villegas, Alejandro; Martinez, Alejandro

    2013-11-14

    The liquid-vapor coexistence (LV) of bulk and confined quantum fluids has been studied by Monte Carlo computer simulation for particles interacting via a semiclassical effective pair potential Veff(r) = VLJ + VQ, where VLJ is the Lennard-Jones 12-6 potential (LJ) and VQ is the first-order Wigner-Kirkwood (WK-1) quantum potential, that depends on β = 1∕kT and de Boer's quantumness parameter Λ=h/σ√mε, where k and h are the Boltzmann's and Planck's constants, respectively, m is the particle's mass, T is the temperature of the system, and σ and ε are the LJ potential parameters. The non-conformal properties of the system of particles interacting via the effective pair potential Veff(r) are due to Λ, since the LV phase diagram is modified by varying Λ. We found that the WK-1 system gives an accurate description of the LV coexistence for bulk phases of several quantum fluids, obtained by the Gibbs Ensemble Monte Carlo method (GEMC). Confinement effects were introduced using the Canonical Ensemble (NVT) to simulate quantum fluids contained within parallel hard walls separated by a distance Lp, within the range 2σ ≤ Lp ≤ 6σ. The critical temperature of the system is reduced by decreasing Lp and increasing Λ, and the liquid-vapor transition is not longer observed for Lp∕σ < 2, in contrast to what has been observed for the classical system.

  17. Stationary temperature profiles in a liquid nanochannel: comparisons between molecular-dynamics simulation and classical hydrostatics.

    Science.gov (United States)

    Okumura, Hisashi; Heyes, David M

    2006-12-01

    We compare the results of three-dimensional molecular-dynamics (MD) simulations of a Lennard-Jones (LJ) liquid with a hydrostatic (HS) solution of a high temperature liquid channel which is surrounded by a fluid at lower temperature. The maximum temperature gradient, dT/dx , between the two temperature regions ranged from infinity (step function) to dT/dx=0.1 (in the usual LJ units). Because the systems were in stationary-nonequilibrium states with no fluid flow, both MD simulation and the HS solution gave flat profiles for the normal pressure in all temperature-gradient cases. However, the other quantities showed differences between the two methods. The MD-derived density was found to oscillate over the length of ca. 8 LJ particle diameters from the boundary plane in the system with the infinite temperature gradient, while the HS-derived density showed simply a stepwise profile. The MD simulation also showed another anomaly near the boundary in potential energy. We have found systems in which the HS treatment works well and those where the HS approach breaks down, and therefore established the minimum length scale for the HS treatment to be valid. We also compare the kinetic temperature and the configurational temperature in these systems, and show that these can differ in the transition zone between the two temperatures.

  18. Contributions to atomic microdynamics study in some liquid metals by means of soft neutrons scattering

    International Nuclear Information System (INIS)

    Rotarescu, G.

    1981-01-01

    Measurements of inelastic scattering of soft neutrons on Bi and liquid Pb, applying all the necessary corrections in view of obtaining the dYnamic structure factor S(Q,ω) were performed. The F(Q,t) function of intermediate scattering was obtained by means of the Fourier transformation of S(Q,ω). Special attention was devoted to one multiple scattering correction, especially at small scattering angles, taking into account its influence on the results. A comparison of the experimental results with three recent theoretical models has shown a good agreement in the range of intermediate and high Q values. Measurements of neutron inelastic scattering on liquid sodium at a temperature of 233 Cdeg within a momentum transfer range of 1 A -1 -1 were performed. The scattering law S(α,β) that was compared to a series of theoretical models has been determined from the experimental data. The validity of the theoretical models for different ranges of energy and momenta was thoroughly checked. S(α,β) was calculated for each type of scattering since sodium proves a mixed, coherent and incoherent scattering agent. A study on the influence of the even interaction potential upon the S(Q,ω) dynamic structure factor, the fourth order momentum ω 4 (Q) and uoon the spectral function C(Q,ω) of longitudinal current correlations was performed. For this purpose, four potentials with oscillations at great distances and a Lennard-Jones type potential were used. (author)

  19. Computer simulation of liquid-vapor coexistence of confined quantum fluids

    Science.gov (United States)

    Trejos, Víctor M.; Gil-Villegas, Alejandro; Martinez, Alejandro

    2013-11-01

    The liquid-vapor coexistence (LV) of bulk and confined quantum fluids has been studied by Monte Carlo computer simulation for particles interacting via a semiclassical effective pair potential Veff(r) = VLJ + VQ, where VLJ is the Lennard-Jones 12-6 potential (LJ) and VQ is the first-order Wigner-Kirkwood (WK-1) quantum potential, that depends on β = 1/kT and de Boer's quantumness parameter Λ = h/σ √{mɛ }, where k and h are the Boltzmann's and Planck's constants, respectively, m is the particle's mass, T is the temperature of the system, and σ and ɛ are the LJ potential parameters. The non-conformal properties of the system of particles interacting via the effective pair potential Veff(r) are due to Λ, since the LV phase diagram is modified by varying Λ. We found that the WK-1 system gives an accurate description of the LV coexistence for bulk phases of several quantum fluids, obtained by the Gibbs Ensemble Monte Carlo method (GEMC). Confinement effects were introduced using the Canonical Ensemble (NVT) to simulate quantum fluids contained within parallel hard walls separated by a distance Lp, within the range 2σ ⩽ Lp ⩽ 6σ. The critical temperature of the system is reduced by decreasing Lp and increasing Λ, and the liquid-vapor transition is not longer observed for Lp/σ < 2, in contrast to what has been observed for the classical system.

  20. Pramana – Journal of Physics | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    dimensional spatial inhomogeneity is parallel to the direction of propagation. pp 269-279 Research Articles. Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation.

  1. Statistical mechanics of Roskilde liquids: configurational adiabats, specific heat contours, and density dependence of the scaling exponent.

    Science.gov (United States)

    Bailey, Nicholas P; Bøhling, Lasse; Veldhorst, Arno A; Schrøder, Thomas B; Dyre, Jeppe C

    2013-11-14

    We derive exact results for the rate of change of thermodynamic quantities, in particular, the configurational specific heat at constant volume, CV, along configurational adiabats (curves of constant excess entropy Sex). Such curves are designated isomorphs for so-called Roskilde liquids, in view of the invariance of various structural and dynamical quantities along them. The slope of the isomorphs in a double logarithmic representation of the density-temperature phase diagram, γ, can be interpreted as one third of an effective inverse power-law potential exponent. We show that in liquids where γ increases (decreases) with density, the contours of CV have smaller (larger) slope than configurational adiabats. We clarify also the connection between γ and the pair potential. A fluctuation formula for the slope of the CV-contours is derived. The theoretical results are supported with data from computer simulations of two systems, the Lennard-Jones fluid, and the Girifalco fluid. The sign of dγ∕dρ is thus a third key parameter in characterizing Roskilde liquids, after γ and the virial-potential energy correlation coefficient R. To go beyond isomorph theory we compare invariance of a dynamical quantity, the self-diffusion coefficient, along adiabats and CV-contours, finding it more invariant along adiabats.

  2. Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane

    Science.gov (United States)

    Das, Arya; Ali, Sk. Musharaf

    2018-02-01

    performing the non-equilibrium molecular dynamics employing the periodic perturbation method. The calculated shear viscosity of the binary mixture is found to be in excellent agreement with the experimental values. The use of the newly calibrated OPLS force field embedding Mulliken charges is shown to be equally reliable in predicting the structural and dynamical properties for the mixture without incorporating any arbitrary scaling in the force field or Lennard-Jones parameters. Further, the present MD simulation results demonstrate that the Stokes-Einstein relation breaks down at the molecular level. The present methodology might be adopted to evaluate the liquid state properties of an aqueous-organic biphasic system, which is of great significance in the interfacial science and technology.

  3. Modeling the liquid-liquid interface and the transfer of a solute by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Hayoun, Marc

    1990-11-01

    Molecular Dynamics method and Lennard-Jones potential functions have been employed to model Liquid-Liquid Interfaces. The variation of the miscibilities between the two liquids is obtained by changing the interaction between the two atomic species. The resulting interfaces have a thickness of about three atomic diameters and are stable on the time scale of the simulation. They have been characterized by the density and pressure profiles. The interfacial tension has also been computed and is of the order of magnitude of experimental values. The diffusion process is anisotropic in the interfacial region: the transverse diffusion coefficient (parallelly to the interface) is higher than the normal one. A qualitative explanation of this behaviour is suggested by considering the pressure tensor. The second part of this work, performed by Molecular Dynamics in the canonical ensemble, is devoted to the kinetic study of the transfer of a solute through the interface. A model of a symmetric interface with an atomic solute has been used. The interaction potential between the solute and the solvents has been built in order to obtain an activation barrier to the transfer. We have computed the mean force exerted by the solvent on the solute as a function of its distance to the interface. The resulting mean force potential corresponds to a free energy difference. The height of the energy barrier involved is about 4 kT. The potential energy and entropy profiles have also been calculated and discussed. The diffusion coefficient of the solute has been computed by equilibrium and non-equilibrium methods. We deduced the friction coefficient of the solvent, which is essential to determine the Kramers transmission coefficient. This coefficient is compared to the one obtained by simulation. Finally, the solute transfer rate constant has been calculated. (author) [fr

  4. Structures of simple liquids in contact with nanosculptured surfaces.

    Science.gov (United States)

    Singh, Swarn Lata; Schimmele, Lothar; Dietrich, S

    2015-03-01

    We present a density functional study of Lennard-Jones liquids in contact with a nanocorrugated wall. The corresponding substrate potential is taken to exhibit a repulsive hard core and a Van der Waals attraction. The corrugation is modeled by a periodic array of square nanopits. We have used the modified Rosenfeld density functional in order to study the interfacial structure of these liquids which with respect to their thermodynamic bulk state are considered to be deep inside their liquid phase. We find that already considerably below the packing fraction of bulk freezing of these liquids, inside the nanopits a three-dimensional-like density localization sets in. If the sizes of the pits are commensurate with the packing requirements, we observe high-density spots separated from each other in all spatial directions by liquid of comparatively very low density. The number, shape, size, and density of these high-density spots depend sensitively on the depth and width of the pits. Outside the pits, only layering is observed; above the pit openings these layers are distorted with the distortion reaching up to a few molecular diameters. We discuss quantitatively how this density localization is affected by the geometrical features of the pits and how it evolves upon increasing the bulk packing fraction. Our results are transferable to colloidal systems and pit dimensions corresponding to several diameters of the colloidal particles. For such systems the predicted unfolding of these structural changes can be studied experimentally on much larger length scales and more directly (e.g., optically) than for molecular fluids which typically call for sophisticated x-ray scattering.

  5. Effect of surface tension on the behavior of adhesive contact based on Lennard-Jones potential law

    Science.gov (United States)

    Zhu, Xinyao; Xu, Wei

    2018-02-01

    The present study explores the effect of surface tension on adhesive contact behavior where the adhesion is interpreted by long-range intermolecular forces. The adhesive contact is analyzed using the equivalent system of a rigid sphere and an elastic half space covered by a membrane with surface tension. The long-range intermolecular forces are modeled with the Lennard‒Jones (L‒J) potential law. The current adhesive contact issue can be represented by a nonlinear integral equation, which can be solved by Newton‒Raphson method. In contrast to previous studies which consider intermolecular forces as short-range, the present study reveals more details of the features of adhesive contact with surface tension, in terms of jump instabilities, pull-off forces, pressure distribution within the contact area, etc. The transition of the pull-off force is not only consistent with previous studies, but also presents some new interesting characteristics in the current situation.

  6. Wetting behavior of nonpolar nanotubes in simple dipolar liquids for varying nanotube diameter and solute-solvent interactions.

    Science.gov (United States)

    Rana, Malay Kumar; Chandra, Amalendu

    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.

  7. Effect of temperature on the corrosion inhibition of iron in liquid lead using oxygen inhibitor: studied by MD simulation

    Science.gov (United States)

    Arkundato, Artoto; Monado, Fiber; Su'ud, Zaki

    2017-05-01

    For corrosion mitigation of steels used in a fast nuclear reactor power plant, oxygen gas is one of promising candidates of inhibitors. Many experiments have been conducted to reveal the mechanism of corrosion and mechanism of how to overcome the corrosion. In the previous work, we had shown computationally that the oxygen atom can be used to reduce the corrosion and we had predicted the oxygen contents. In the current work, not only to explore deeeper the ability of oxygen gas to reduce the corrosion, but also to include the variation of used temperature. We still used iron material to represent a real steels. Using MD (molecular dynamics) simulation based on the Lennard-Jones interaction potential, we sought to understand the concentration of oxygen gas as variation of temperature used in the reactor for the best corrosion mitigation. From this work, we conclude that the temperature does not give effect in related with how concentration of injected oxygen. The temparature merely affects to rise the diffusion coefficient of iron in liquid lead, yet it does not influence how much oxygen needed for corrosion mitigation. In this work, all simulations on different series of temperatures (1023°K, 1073°K, 1123°K, 1173°K) reveals that oxygen content of 0.1151wt% will cause the lowest corrosion level of iron in liquid lead.

  8. NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface

    DEFF Research Database (Denmark)

    Ingebrigtsen, Trond; Toxværd, Søren; Heilmann, Ole

    2011-01-01

    -potential-energy constraint via standard Lagrangian multipliers. The basic NVU algorithm is tested by single-precision computer simulations of the Lennard-Jones liquid. Excellent numerical stability is obtained if the force cutoff is smoothed and the two initial configurations have identical potential energy within machine...... precision. Nevertheless, just as for NVE algorithms, stabilizers are needed for very long runs in order to compensate for the accumulation of numerical errors that eventually lead to “entropic drift” of the potential energy towards higher values. A modification of the basic NVU algorithm is introduced...

  9. Prediction of vapor-liquid equilibrium and PVTx properties of geological fluid system with SAFT-LJ EOS including multi-polar contribution. Part I: Application to H 2O-CO 2 system

    Science.gov (United States)

    Sun, Rui; Dubessy, Jean

    2010-04-01

    Molecular based equations of state (EOS) are attractive because they can take into account the energetic contribution of the main types of molecular interactions. This study models vapor-liquid equilibrium (VLE) and PVTx properties of the H 2O-CO 2 binary system using a Lennard-Jones (LJ) referenced SAFT (Statistical Associating Fluid Theory) EOS. The improved SAFT-LJ EOS is defined in terms of the residual molar Helmholtz energy, which is a sum of four terms representing the contributions from LJ segment-segment interactions, chain-forming among the LJ segments, short-range associations and long-range multi-polar interactions. CO 2 is modeled as a linear chain molecule with a constant quadrupole moment, and H 2O is modeled as a spherical molecule with four association sites and a dipole moment. The multi-polar contribution to Helmholtz energy, including the dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole contribution for H 2O-CO 2 system, is calculated using the theory of Gubbins and Twu (1978). Six parameters for pure H 2O and four parameters for pure CO 2 are needed in our model. The Van der Waals one-fluid mixing rule is used to calculate the Lennard-Jones energy parameter and volume parameter for the mixture. Two or three binary parameters are needed for CO 2-H 2O mixtures, which are evaluated from phase equilibrium data of the binary system. Comparison with the experimental data shows that our model represents the PVT properties of CO 2 better than other SAFT EOS without a quadrupole contribution. For the CO 2-H 2O system, our model agrees well with the vapor-liquid equilibrium data from 323-623 K. The average relative deviation for CO 2 solubility (expressed in mole fraction) in water is within 6%. Our model can also predict the PVTx properties of CO 2-H 2O mixtures up to 1073 K and 3000 bar. The good performance of this model indicates that: (1) taking account of the multi-polar contribution explicitly improves the agreement of calculated

  10. Algorithms for GPU-based molecular dynamics simulations of complex fluids: Applications to water, mixtures, and liquid crystals.

    Science.gov (United States)

    Kazachenko, Sergey; Giovinazzo, Mark; Hall, Kyle Wm; Cann, Natalie M

    2015-09-15

    A custom code for molecular dynamics simulations has been designed to run on CUDA-enabled NVIDIA graphics processing units (GPUs). The double-precision code simulates multicomponent fluids, with intramolecular and intermolecular forces, coarse-grained and atomistic models, holonomic constraints, Nosé-Hoover thermostats, and the generation of distribution functions. Algorithms to compute Lennard-Jones and Gay-Berne interactions, and the electrostatic force using Ewald summations, are discussed. A neighbor list is introduced to improve scaling with respect to system size. Three test systems are examined: SPC/E water; an n-hexane/2-propanol mixture; and a liquid crystal mesogen, 2-(4-butyloxyphenyl)-5-octyloxypyrimidine. Code performance is analyzed for each system. With one GPU, a 33-119 fold increase in performance is achieved compared with the serial code while the use of two GPUs leads to a 69-287 fold improvement and three GPUs yield a 101-377 fold speedup. © 2015 Wiley Periodicals, Inc.

  11. Teaching Simulation and Computer-Aided Separation Optimization in Liquid Chromatography by Means of Illustrative Microsoft Excel Spreadsheets

    Science.gov (United States)

    Fasoula, S.; Nikitas, P.; Pappa-Louisi, A.

    2017-01-01

    A series of Microsoft Excel spreadsheets were developed to simulate the process of separation optimization under isocratic and simple gradient conditions. The optimization procedure is performed in a stepwise fashion using simple macros for an automatic application of this approach. The proposed optimization approach involves modeling of the peak…

  12. Multi-podant diglycolamides and room temperature ionic liquid impregnated resins: an excellent combination for extraction chromatography of actinides

    NARCIS (Netherlands)

    Gujar, R.B.; Ansari, S.A.; Verboom, Willem; Mohapatra, P.K.

    2016-01-01

    Extraction chromatography resins, prepared by impregnating two multi-podant diglycolamide ligands, viz. diglycolamide-functionalized calix[4]arene (C4DGA) and tripodal diglycolamide (T-DGA) dissolved in the room temperature ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide

  13. Prediction of Osmotic Pressure of Ionic Liquids Inside a Nanoslit by MD Simulation and Continuum Approach

    Science.gov (United States)

    Moon, Gi Jong; Yang, Yu Dong; Oh, Jung Min; Kang, In Seok

    2017-11-01

    Osmotic pressure plays an important role in the processes of charging and discharging of lithium batteries. In this work, osmotic pressure of the ionic liquids confined inside a nanoslit is calculated by using both MD simulation and continuum approach. In the case of MD simulation, an ionic liquid is modeled as singly charged spheres with a short-ranged repulsive Lennard-Jones potential. The radii of the spheres are 0.5nm, reflecting the symmetry of ion sizes for simplicity. The simulation box size is 11nm×11nm×7.5nm with 1050 ion pairs. The concentration of ionic liquid is about 1.922mol/L, and the total charge on an individual wall varies from +/-60e(7.944 μm/cm2) to +/-600e(79.44 μm/cm2) . In the case of continuum approach, we classify the problems according to the correlation length and steric factor, and considered the four separate cases: 1) zero correlation length and zero steric factor, 2) zero correlation length and non-zero steric factor, 3) non-zero correlation length and zero steric factor, and 4) non-zero correlation and non-zero steric factor. Better understanding of the osmotic pressure of ionic liquids confined inside a nanoslit can be achieved by comparing the results of MD simulation and continuum approach. This research was supported by the National Research Foundation of Korea (NRF) Grant funded by the Korea government (MSIP: Ministry of Science, ICT & Future Planning) (No. 2017R1D1A1B05035211).

  14. What Is a Simple Liquid?

    Directory of Open Access Journals (Sweden)

    Trond S. Ingebrigtsen

    2012-03-01

    Full Text Available This paper is an attempt to identify the real essence of simplicity of liquids in John Locke’s understanding of the term. Simple liquids are traditionally defined as many-body systems of classical particles interacting via radially symmetric pair potentials. We suggest that a simple liquid should be defined instead by the property of having strong correlations between virial and potential-energy equilibrium fluctuations in the NVT ensemble. There is considerable overlap between the two definitions, but also some notable differences. For instance, in the new definition simplicity is not a direct property of the intermolecular potential because a liquid is usually only strongly correlating in part of its phase diagram. Moreover, not all simple liquids are atomic (i.e., with radially symmetric pair potentials and not all atomic liquids are simple. The main part of the paper motivates the new definition of liquid simplicity by presenting evidence that a liquid is strongly correlating if and only if its intermolecular interactions may be ignored beyond the first coordination shell (FCS. This is demonstrated by NVT simulations of the structure and dynamics of several atomic and three molecular model liquids with a shifted-forces cutoff placed at the first minimum of the radial distribution function. The liquids studied are inverse power-law systems (r^{-n} pair potentials with n=18,6,4, Lennard-Jones (LJ models (the standard LJ model, two generalized Kob-Andersen binary LJ mixtures, and the Wahnstrom binary LJ mixture, the Buckingham model, the Dzugutov model, the LJ Gaussian model, the Gaussian core model, the Hansen-McDonald molten salt model, the Lewis-Wahnstrom ortho-terphenyl model, the asymmetric dumbbell model, and the single-point charge water model. The final part of the paper summarizes properties of strongly correlating liquids, emphasizing that these are simpler than liquids in general. Simple liquids, as defined here, may be

  15. What Is a Simple Liquid?

    Science.gov (United States)

    Ingebrigtsen, Trond S.; Schrøder, Thomas B.; Dyre, Jeppe C.

    2012-01-01

    This paper is an attempt to identify the real essence of simplicity of liquids in John Locke’s understanding of the term. Simple liquids are traditionally defined as many-body systems of classical particles interacting via radially symmetric pair potentials. We suggest that a simple liquid should be defined instead by the property of having strong correlations between virial and potential-energy equilibrium fluctuations in the NVT ensemble. There is considerable overlap between the two definitions, but also some notable differences. For instance, in the new definition simplicity is not a direct property of the intermolecular potential because a liquid is usually only strongly correlating in part of its phase diagram. Moreover, not all simple liquids are atomic (i.e., with radially symmetric pair potentials) and not all atomic liquids are simple. The main part of the paper motivates the new definition of liquid simplicity by presenting evidence that a liquid is strongly correlating if and only if its intermolecular interactions may be ignored beyond the first coordination shell (FCS). This is demonstrated by NVT simulations of the structure and dynamics of several atomic and three molecular model liquids with a shifted-forces cutoff placed at the first minimum of the radial distribution function. The liquids studied are inverse power-law systems (r-n pair potentials with n=18,6,4), Lennard-Jones (LJ) models (the standard LJ model, two generalized Kob-Andersen binary LJ mixtures, and the Wahnstrom binary LJ mixture), the Buckingham model, the Dzugutov model, the LJ Gaussian model, the Gaussian core model, the Hansen-McDonald molten salt model, the Lewis-Wahnstrom ortho-terphenyl model, the asymmetric dumbbell model, and the single-point charge water model. The final part of the paper summarizes properties of strongly correlating liquids, emphasizing that these are simpler than liquids in general. Simple liquids, as defined here, may be characterized in three quite

  16. Excel simulations

    CERN Document Server

    Verschuuren, Gerard M

    2013-01-01

    Covering a variety of Excel simulations, from gambling to genetics, this introduction is for people interested in modeling future events, without the cost of an expensive textbook. The simulations covered offer a fun alternative to the usual Excel topics and include situations such as roulette, password cracking, sex determination, population growth, and traffic patterns, among many others.

  17. On the vapor-liquid equilibrium of attractive chain fluids with variable degree of molecular flexibility

    Science.gov (United States)

    van Westen, Thijs; Vlugt, Thijs J. H.; Gross, Joachim

    2015-06-01

    We study the isotropic (vapor and liquid) phase behavior of attractive chain fluids. Special emphasis is placed on the role of molecular flexibility, which is studied by means of a rod-coil model. Two new equations of state (EoSs) are developed for square-well- (SW) and Lennard-Jones (LJ) chain fluids. The EoSs are developed by applying the perturbation theory of Barker and Henderson (BH) to a reference fluid of hard chain molecules. The novelty of the approach is based on (1) the use of a recently developed hard-chain reference EoS that explicitly incorporates the effects of molecular flexibility, (2) the use of recent molecular simulation data for the radial distribution function of hard-chain fluids, and (3) a newly developed effective segment size, which effectively accounts for the soft repulsion between segments of LJ chains. It is shown that the effective segment size needs to be temperature-, density-, and chain-length dependent. To obtain a simplified analytical EoS, the perturbation terms are fitted by polynomials in density (SW and LJ), chain length (SW and LJ), and temperature (only for LJ). It is shown that the equations of state result in an accurate description of molecular simulation data for vapor-liquid equilibria (VLE) and isotherms of fully flexible SW- and LJ chain fluids and their mixtures. To evaluate the performance of the equations of state in describing the effects of molecular flexibility on VLE, we present new Monte Carlo simulation results for the VLE of rigid linear- and partially flexible SW- and LJ chain fluids. For SW chains, the developed EoS is in a good agreement with simulation results. For increased rigidity of the chains, both theory and simulations predict an increase of the VL density difference and a slight increase of the VL critical temperature. For LJ chains, the EoS proves incapable of reproducing part of these trends.

  18. Thermal conductivity of simple liquids: temperature and packing-fraction dependence.

    Science.gov (United States)

    Ohtori, Norikazu; Ishii, Yoshiki; Togawa, Yoshinori; Oono, Takuya; Takase, Keiichi

    2014-02-01

    The thermal conductivity of rare gases in liquid and dense fluid states has been evaluated using molecular dynamics simulation with the Lennard-Jones (LJ) potentials and the Green-Kubo (GK) formula. All the calculated thermal conductivities are in very good agreement with experimental results for a wide range of temperature and density. Special attention was paid to temperature and packing-fraction dependence which is nontrivial from dimensional analysis on the LJ potentials and the GK formula. First, the temperature dependence of T(1/4) was determined from the calculations at constant densities. Secondly, in order to obtain the dependence on packing fraction from that on number density separately, a scaling method of particle and/or cell size was introduced. The number density dependence of (N/V)(2/3) which is expected from the dimensional analysis of the GK formulas was confirmed and the packing-fraction dependence of η(3/2) was determined by using the scaling method. It turned out that the summarized functional form of m(-1/2)(N/V)(2/3)η(3/2)T(1/4) can well express both the calculated and experimental thermal conductivities for Ar, Kr, and Xe, where m is the atomic mass. The scaling method has also been applied to molten NaCl and KCl so that it has been found that the thermal conductivity has the packing-fraction dependence of η(2/3) which is much weaker than that of the simple LJ liquids.

  19. Why Excel?

    Science.gov (United States)

    Barreto, Humberto

    2015-01-01

    This article is not the usual Excel pedagogy fare in that it does not provide an application or example taught via a spreadsheet. Instead, it briefly reviews the history of spreadsheets in the economics classroom and explores the current environment, with an emphasis on modern learning theory. The conclusion is not surprising: spreadsheets improve…

  20. Simulation of Liquid and Supercritical Hydrogen Sulfide and of Alkali Ions in the Pure and Aqueous Liquid.

    Science.gov (United States)

    Orabi, Esam A; Lamoureux, Guillaume

    2014-08-12

    A polarizable model for hydrogen sulfide (H2S) is optimized based on the experimental properties of the monomer and of the bulk liquid. The model is characterized by rigid SH bonds but flexible HSH angle and the polarizability is based on the Drude oscillator model. Bonded parameters and atomic charges are based on the experimental properties of the gaseous monomer. Atomic Lennard-Jones (LJ) parameters are adjusted based on the density of H2S around the critical point (in the temperature range 363-393 K and pressure range 8.023-10.013 MPa). The model gives binding energies for H2S dimers, trimers, and tetramers in good agreement with ab initio MP2(full)/6-311++G(d,p) results. It shows a liquid structure in very good agreement with neutron diffraction data. The model also gives density, self-diffusion coefficient, heat of vaporization, and dielectric constant of liquid hydrogen sulfide at the normal boiling point in good agreement with experimental data. In addition, the model is transferable to high temperature and pressure conditions, as evidenced from simulations up to 542.2 K and 40 MPa. The model is used in combination with the SWM4-NDP water model, with LJ parameters between the S and O atoms adjusted to reproduce the experimental hydration free energy of H2S. Simulations suggest that, in its first solvation shell, a single H2O molecule is solvated by 10 H2S molecules while a single H2S molecule is solvated by 20.5 H2O molecules. Pair-specific LJ parameters between alkali ions (Li(+), Na(+), K(+), Rb(+), Cs(+)) and the S atom are adjusted to reproduce ab initio binding energies of the ion-H2S pairs at the CCSD(T) level. Simulations based on these parameters show that alkali ions have higher coordination numbers and lower solvation free energies in liquid H2S than in liquid water or liquid ammonia. The model is also used to investigate the preferential solvation of the ions in aqueous solutions with a 10% H2S mole fraction. Results show that the ions are

  1. Local pressure components and interfacial tensions of a liquid film in the vicinity of a solid surface with a nanometer-scale slit pore obtained by the perturbative method.

    Science.gov (United States)

    Fujiwara, K; Shibahara, M

    2015-03-07

    A classical molecular dynamics simulation was conducted for a liquid-solid interfacial system with a nanometer-scale slit pore in order to reveal local thermodynamic states: local pressure components and interfacial tensions of a liquid film in the vicinity of the slit. The simulation also examined the transition mechanism between the two states of the liquid film: (a) liquid film on the slit and (b) liquid film in the slit, based on the local thermodynamic quantities from a molecular point of view. An instantaneous expression of the local pressure components and interfacial tensions, which is based on a volume perturbation, was presented to investigate time-dependent phenomena in molecular dynamics simulations. The interactions between the particles were described by the 12-6 Lennard-Jones potential, and effects of the fluid-solid interaction intensity on the local pressure components and interfacial tensions of the fluid in the vicinity of the slit were examined in detail by the presented perturbative method. The results revealed that the local pressure components tangential to the solid surface in the vicinity of the 1st fluid layer from the solid surface are different in a two dimensional plane, and the difference became pronounced in the vicinity of the corner of the slit, for cases where the fluid-solid interaction intensities are relatively strong. The results for the local interfacial tensions of the fluid inside the slit suggested that the local interfacial tensions in the vicinity of the 2nd and 3rd layers of the solid atoms from the entrance of the slit act as a trigger for the transition between the two states under the influence of a varying fluid-solid interaction.

  2. Sourcing Excellence

    DEFF Research Database (Denmark)

    Adeyemi, Oluseyi

    2011-01-01

    the competitiveness of manufacturing companies (7). Over the last couple of years, supplier’s development is an evolution in supply chain management and there is a growing interest in generating approaches for meaningful development of suppliers and SDI. This would allow businesses to snatch long-term strategic......Sourcing Excellence is one of the key performance indicators (KPIs) in this world of ever changing sourcing strategies. Manufacturing companies need to access and diagnose the reliability and competencies of existing suppliers in order to coordinate and develop them. This would help in managing...... their relationships through the sharing and diversification of knowledge and skills. Meanwhile, this research will also strengthen the collaboration of researchers in the field of operations management to ascertain and adopt the right development tools for specific or groups of suppliers in manufacturing companies...

  3. Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

    Science.gov (United States)

    Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2017-11-15

    A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  4. Molecular interactions and thermal transport in ionic liquids with carbon nanomaterials.

    Science.gov (United States)

    França, João M P; Nieto de Castro, Carlos A; Pádua, Agílio A H

    2017-07-05

    We used molecular dynamics simulation to study the effect of suspended carbon nanomaterials, nanotubes and graphene sheets, on the thermal conductivity of ionic liquids, an issue related to understanding the properties of nanofluids. One important aspect that we developed is an atomistic model of the interactions between the organic ions and carbon nanomaterials, so we did not rely on existing force fields for small organic molecules or assume simple combining rules to describe the interactions at the liquid/material interface. Instead, we used quantum calculations with a density functional suitable for non-covalent interactions to parameterize an interaction model, including van der Waals terms and also atomic partial charges on the materials. We fitted a n-m interaction potential function with n values of 9 or 10 and m values between 5 and 8, so a 12-6 Lennard-Jones function would not fit the quantum calculations. For the atoms of ionic liquids and carbon nanomaterials interacting among themselves, we adopted existing models from the literature. We studied the imidazolium ionic liquids [C 4 C 1 im][SCN], [C 4 C 1 im][N(CN) 2 ], [C 4 C 1 im][C(CN) 3 ] and [C 4 C 1 im][(CF 3 SO 2 ) 2 N]. Attraction is stronger for cations (than for anions) above and below the π-system of the nanomaterials, whereas anions show stronger attraction for the hydrogenated edges. The ordering of ions around and inside (7,7) and (10,10) single-walled nanotubes, and near a stack of graphene sheets, was analysed in terms of density distribution functions. We verified that anions are found, as well as cations, in the first interfacial layer interacting with the materials, which is surprising given the interaction potential surfaces. The thermal conductivity of the ionic liquids and of composite systems containing one nanotube or one graphene stack in suspension was calculated using non-equilibrium molecular dynamics. Thermal conductivity was calculated along the axis of the nanotube and

  5. Native excellence

    International Nuclear Information System (INIS)

    Bower, T.

    1992-01-01

    Syncrude Canada Ltd., operator of the oil sands mine and processing plant near Fort McMurray, Alberta, produces 11% of Canada's crude oil and is the country's largest private-sector employer of native Canadians. Syncrude has the goal of employing about 10% native Canadians, which is about the percentage of natives in the regional population. Examples are presented of successful native employment and entrepreneurship at Syncrude. Doreen Janvier, once employed at Syncrude's mine wash bays, was challenged to form her own company to contract out labor services. Her company, DJM Enterprises, now has a 2-year contract to operate three highly sophisticated wash bays used to clean mining equipment, and is looking to bid on other labor contracts. Mabel Laviolette serves as liaison between the oil containment and recovery team, who recover oil skimmed off Syncrude's tailings basin, and the area manager. The team approach and the seasonal nature of the employment fit in well with native cultural patterns. The excellence of native teamwork is also illustrated in the mine rescue team, one unit of which is entirely native Canadian. Part of Syncrude's aboriginal policy is to encourage development of aboriginal enterprises, such as native-owned Clearwater Welding and Fabricating Ltd., which has held welding and fabricating contracts with most major companies in the region and is a major supplier of skilled tradesmen to Syncrude. Syncrude also provides employment and training, encourages natives to continue their education, and promotes local community development. 4 figs

  6. Passing excellence

    Science.gov (United States)

    Tsoupikova, Daria

    2007-02-01

    This paper describes the research and development of a virtual reality visualization project "Passing excellence" about the world famous architectural ensemble "Kizhi". The Kizhi Pogost is located on an island in Lake Onega in northern Karelia in Russia. It is an authentic museum of an ancient wood building tradition which presents a unique artistic achievement. This ensemble preserves a concentration of masterpieces of the Russian heritage and is included in the List of Most Endangered Sites of the World Monuments Watch protected by World Heritage List of UNESCO. The project strives to create a unique virtual observation of the dynamics of the architectural changes of the museum area beginning from the 15th Century up to the 21st Century. The visualization is being created to restore the original architecture of Kizhi island based on the detailed photographs, architectural and geometric measurements, textural data, video surveys and resources from the Kizhi State Open-Air Museum archives. The project is being developed using Electro, an application development environment for the tiled display high-resolution graphics visualization system and can be shown on the virtual reality systems such as the GeoWall TM and the C-Wall.

  7. Molecular Dynamics simulations of liquid isoquinoline as a function of temperature

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, Norariza [Universiti Sains Malaysia, School of Chemical Sciences, Minden, Penang 11800 (Malaysia); Adnan, Rohana, E-mail: r_adnan@usm.my [Universiti Sains Malaysia, School of Chemical Sciences, Minden, Penang 11800 (Malaysia); Soetens, Jean-Christophe [Universite de Bordeaux 1, ISM, UMR 5255, 351, Cours de la Liberation, Talence F-33405 (France); CNRS, ISM, UMR 5255, 351, Cours de la Liberation, Talence F-33405 (France); Millot, Claude, E-mail: Claude.Millot@univ-lorraine.fr [Universite de Lorraine, SRSMC, UMR 7565, Boulevard des Aiguillettes, BP 70239, Vandoeuvre-les-Nancy F-54506 (France); CNRS, SRSMC, UMR 7565, Boulevard des Aiguillettes, BP 70239, Vandoeuvre-les-Nancy F-54506 (France)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer Molecular Dynamics simulations of liquid isoquinoline between 300 and 365 K are done. Black-Right-Pointing-Pointer Dependence on temperature of {sup 13}C T{sub 1} NMR relaxation time is calculated. Black-Right-Pointing-Pointer A small non-Arrhenius behavior is found for translational and rotational diffusion. Black-Right-Pointing-Pointer Comparison with liquid quinoline shows similarities but no clear break temperature. -- Abstract: Molecular Dynamics simulations of isoquinoline in liquid phase have been conducted in the temperature range 300-365 K corresponding to the normal liquid phase in order to investigate the evolution of translational and rotational diffusion with temperature. Molecules are supposed to be rigid and interact through an all-atom potential composed of Coulombic and Lennard-Jones terms. Translational diffusion coefficients are computed from velocity autocorrelation functions and mean square displacement. Anisotropic rotational diffusion coefficients are computed from angular velocity autocorrelation functions. The evolution of the {sup 13}C spin-lattice relaxation time with temperature has been obtained from the simulations and compared with experimental results. A small non-Arrhenius behavior, more pronounced than what was observed experimentally, has been found for this property. The structure has been analyzed in terms of populations of different kinds of first-neighbor dimers. A continuous evolution of the structure with temperature has been observed. The general trend is thus a continuous smooth evolution of the structure at dimer level and a slight non-Arrhenius evolution for diffusion coefficients and reorientational correlation times. These results are compared with those obtained for liquid quinoline where a clear non-Arrhenius break around 290 K was observed for the {sup 13}C spin-lattice relaxation time from experiments [D. Jalabert, J.-B. Robert, H. Roux-Buisson, J.-P. Kintzinger, J.-M. Lehn

  8. Formation of Surface Nanobubbles and the Universality of Their Contact Angles: A Molecular Dynamics Approach

    NARCIS (Netherlands)

    Weijs, Joost; Snoeijer, Jacobus Hendrikus; Lohse, Detlef

    2012-01-01

    We study surface nanobubbles using molecular dynamics simulation of ternary (gas, liquid, solid) systems of Lennard-Jones fluids. They form for a sufficiently low gas solubility in the liquid, i.e., for a large relative gas concentration. For a strong enough gas-solid attraction, the surface

  9. G A Adebayo

    Indian Academy of Sciences (India)

    Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation ... Collision frequency of Lennard–Jones fluids at high densities by equilibrium molecular dynamics simulation ... Adhesion energy, surface traction and surface tension in liquid xenon.

  10. Development of liquid repellent coating on cotton fabric by simple binary silanization with excellent self-cleaning and oil-water separation properties.

    Science.gov (United States)

    Panda, Anita; Varshney, Priya; Mohapatra, Soumya S; Kumar, Aditya

    2018-02-01

    This paper aims to develop a facile and single step method for the fabrication of superhydrophobic coating on cotton fabric. The coating has been prepared by using two silane trichloro(octadecyl)silane and (pentaflurophenyl)triethoxy silane by solution immersion technique. The wettability, surface topography and chemical compostion of the cotton fabric before and after treatment were charecterized by contact angle measurement, scanning electron microscope, and energy dispersive X-ray spectrum, respectively. Additionally, the functional group present in coating was analysed by FT-IR spectra. The coated fabric shows a contact angle of 172.9±3°, 169±3° and 167±3° for water, ethylene glycol and glycerol, respectively. The chemical stability of the coated sample has been evaluated by immersion of the sample in different pH solutions and different solvents, showing the excellent chemical stability of coating. Ultrasonication with water, detergent and petroleum ether, and water jet impact test reveals the mechanical stability of coating. The thermal stability of the coated fabric has been examined by annealing the sample at different temperature. Additionally, it shows resistance to stain and UV irradiation. Furthermore, the coated cotton fabric exhibits excellent self-cleaning and oil-water separation properties, which makes it suitable for industrial applications. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Excelling with Excel: Advanced Excel Functions for Collection Analysis

    OpenAIRE

    Pan, Denise; Wiersma, Gabrielle

    2014-01-01

    Microsoft Excel offers useful features and formulas that potentially allow acquisitions and collection development librarians to work smarter, not harder. Using journal cancellations as a workplace scenario, the presenters will provide attendees with ideas on how to organize data and complete basic calculations with Excel. The presenters provide examples on how to use several advanced Excel functions including PivotTables, VLOOKUP, and select formulas. They describe the steps for importing an...

  12. C₁₈-bound porous silica monolith particles as a low-cost high-performance liquid chromatography stationary phase with an excellent chromatographic performance.

    Science.gov (United States)

    Ali, Faiz; Cheong, Won Jo

    2014-12-01

    Ground porous silica monolith particles with an average particle size of 2.34 μm and large pores (363 Å) exhibiting excellent chromatographic performance have been synthesized on a relatively large scale by a sophisticated sol-gel procedure. The particle size distribution was rather broad, and the d(0.1)/d(0.9) ratio was 0.14. The resultant silica monolith particles were chemically modified with chlorodimethyloctadecylsilane and end-capped with a mixture of hexamethyldisilazane and chlorotrimethylsilane. Very good separation efficiency (185,000/m) and chromatographic resolution were achieved when the C18 -bound phase was evaluated for a test mixture of five benzene derivatives after packing in a stainless-steel column (1.0 mm × 150 mm). The optimized elution conditions were found to be 70:30 v/v acetonitrile/water with 0.1% trifluoroacetic acid at a flow rate of 25 μL/min. The column was also evaluated for fast analysis at a flow rate of 100 μL/min, and all the five analytes were eluted within 3.5 min with reasonable efficiency (ca. 60,000/m) and resolution. The strategy of using particles with reduced particle size and large pores (363 Å) combined with C18 modification in addition to partial-monolithic architecture has resulted in a useful stationary phase (C18 -bound silica monolith particles) of low production cost showing excellent chromatographic performance. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Validity of the Rosenfeld relationship: A comparative study of the ...

    Indian Academy of Sciences (India)

    In this paper we explore the validity of the Rosenfeld and the Dzugutov relation for the Lennard- Jones (LJ) system, its repulsive counterpart, the WCA system and a network forming liquid, the NTW model. We find that for all the systems both the relations are valid at high temperature regime with an universalexponent close ...

  14. G A Adebayo

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics. G A Adebayo. Articles written in Pramana – Journal of Physics. Volume 64 Issue 2 February 2005 pp 269-279 Research Articles. Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation.

  15. Pramana – Journal of Physics | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics. O akinlade. Articles written in Pramana – Journal of Physics. Volume 64 Issue 2 February 2005 pp 269-279 Research Articles. Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation.

  16. Pramana – Journal of Physics | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics. L A Hussain. Articles written in Pramana – Journal of Physics. Volume 64 Issue 2 February 2005 pp 269-279 Research Articles. Structures and autocorrelation functions of liquid Al and Mg modelled via Lennard-Jones potential from molecular dynamics simulation.

  17. Nucleation and droplet growth from supersaturated vapor at temperatures below the triple point temperature

    DEFF Research Database (Denmark)

    Toxværd, Søren

    2016-01-01

    nucleation without the use of a thermostat. The simulations of homogeneous nucleation in a Lennard-Jones system from supersaturated vapor at temperatures below Ttr.p. reveals that the nucleation to a liquid-like critical nucleus is initiated by a small cold cluster [S. Toxvaerd, J. Chem. Phys. \\textbf{143...

  18. Coupling of translational and rotational motion in chiral liquids in electromagnetic and circularly polarised electric fields.

    Science.gov (United States)

    English, Niall J; Kusalik, Peter G; Woods, Sarah A

    2012-03-07

    Non-equilibrium molecular dynamics simulations of R and S enantiomers of 1,1-chlorofluoroethane, both for pure liquids and racemic mixtures, have been performed at 298 K in the absence and presence of both electromagnetic (e/m) and circularly polarised electric (CP) fields of varying frequency (100-2200 GHz) and intensity (0.025-0.2 V Å(-1) (rms)). Significant non-thermal field effects were noted in the coupling of rotational and translational motion; for instance, in microwave and far-infrared (MW/IR) e/m fields, marked increases in rotational and translational diffusion vis-à-vis the zero-field case took place at 0.025-0.1 V Å(-1) (rms), with a reduction in translational diffusion vis-à-vis the zero-field case above 0.1 V Å(-1) (rms) above 100 GHz. This was due to enhanced direct coupling of rotational motion with the more intense e/m field at the ideal intrinsic rotational coupling frequency (approximately 700 GHz) leading to such rapidly oscillating rotational motion that extent of translational motion was effectively reduced. In the case of CP fields, rotational and translational diffusion was also enhanced for all intensities, particularly at approximately 700 GHz. For both MW/IR and CP fields, non-linear field effects were evident above around 0.1 V Å(-1) (rms) intensity, in terms of enhancements in translational and rotational motion. Simulation of 90-10 mol. % liquid mixtures of a Lennard-Jones solvent with R and S enantiomer-solutes in MW/IR and CP fields led to more limited promotion of rotational and translational diffusion, due primarily to increased frictional effects. For both e/m and CP fields, examination of the laboratory- and inertial-frame auto- and cross-correlation functions of velocity and angular velocity demonstrated the development of explicit coupling with the external fields at the applied frequencies, especially so in the more intense fields where nonlinear effects come into play. For racemic mixtures, elements of the laboratory

  19. Chemical potential calculations in dense liquids using metadynamics

    Science.gov (United States)

    Perego, C.; Giberti, F.; Parrinello, M.

    2016-10-01

    The calculation of chemical potential has traditionally been a challenge in atomistic simulations. One of the most used approaches is Widom's insertion method in which the chemical potential is calculated by periodically attempting to insert an extra particle in the system. In dense systems this method fails since the insertion probability is very low. In this paper we show that in a homogeneous fluid the insertion probability can be increased using metadynamics. We test our method on a supercooled high density binary Lennard-Jones fluid. We find that we can obtain efficiently converged results even when Widom's method fails.

  20. Excel 2013 simplified

    CERN Document Server

    McFedries, Paul

    2013-01-01

    A friendly, visual approach to learning the basics of Excel 2013 As the world's leading spreadsheet program, Excel is a spreadsheet and data analysis tool that is part of the Microsoft Office suite. The new Excel 2013 includes new features and functionalities that require users of older versions to re-learn the application. However, whether you're switching from an earlier version or learning Excel for the first time, this easy-to-follow visual guide gets you going with Excel 2013 quickly and easily. Numbered steps as well as full-color screen shots, concise information, and helpfu

  1. Excel 2013 formulas

    CERN Document Server

    Walkenbach, John

    2013-01-01

    Maximize the power of Excel 2013 formulas with this must-have Excel reference John Walkenbach, known as ""Mr. Spreadsheet,"" is a master at deciphering complex technical topics and Excel formulas are no exception. This fully updated book delivers more than 800 pages of Excel 2013 tips, tricks, and techniques for creating formulas that calculate, developing custom worksheet functions with VBA, debugging formulas, and much more. Demonstrates how to use all the latest features in Excel 2013 Shows how to create financial formulas and tap into the power of array formulas

  2. Master VISUALLY Excel 2010

    CERN Document Server

    Marmel, Elaine

    2010-01-01

    The complete visual reference on Excel basics. Aimed at visual learners who are seeking an all-in-one reference that provides in-depth coveage of Excel from a visual viewpoint, this resource delves into all the newest features of Excel 2010. You'll explore Excel with helpful step-by-step instructions that show you, rather than tell you, how to navigate Excel, work with PivotTables and PivotCharts, use macros to streamline work, and collaborate with other users in one document.: This two-color guide features screen shots with specific, numbered instructions so you can learn the actions you need

  3. Excel 2010 Made Simple

    CERN Document Server

    Katz, Abbott

    2011-01-01

    Get the most out of Excel 2010 with Excel 2010 Made Simple - learn the key features, understand what's new, and utilize dozens of time-saving tips and tricks to get your job done. Over 500 screen visuals and clear-cut instructions guide you through the features of Excel 2010, from formulas and charts to navigating around a worksheet and understanding Visual Basic for Applications (VBA) and macros. Excel 2010 Made Simple takes a practical and highly effective approach to using Excel 2010, showing you the best way to complete your most common spreadsheet tasks. You'll learn how to input, format,

  4. Excel Dashboards & Reports

    CERN Document Server

    Alexander, Michael

    2010-01-01

    The go to resource for how to use Excel dashboards and reports to better conceptualize data. Many Excel books do an adequate job of discussing the individual functions and tools that can be used to create an "Excel Report." What they don't offer is the most effective ways to present and report data. Offering a comprehensive review of a wide array of technical and analytical concepts, Excel Reports and Dashboards helps Excel users go from reporting data with simple tables full of dull numbers, to presenting key information through the use of high-impact, meaningful reports and dashboards that w

  5. Excel 2010 bible

    CERN Document Server

    Walkenbach, John

    2010-01-01

    A comprehensive reference to the newest version of the world's most popular spreadsheet application: Excel 2010 John Walkenbach's name is synonymous with excellence in computer books that decipher complex technical topics. Known as ""Mr. Spreadsheet,"" Walkenbach shows you how to maximize the power of all the new features of Excel 2010. An authoritative reference, this perennial bestseller proves itself indispensable no matter your level of skill, from Excel beginners and intermediate users to power users and potential power users everywhere. Fully updated for the new release, this

  6. Beginning Microsoft Excel 2010

    CERN Document Server

    Katz, Abbott

    2010-01-01

    Beginning Microsoft Excel 2010 is a practical, step-by-step guide to getting started with the world's most widely used spreadsheet application. The book offers a hands-on approach to learning how to create and edit spreadsheets, use various calculation formulas, employ charts/graphs, and get work done efficiently. Microsoft is rolling out several new features with Excel 2010 - perhaps the most notable is the ability to use Excel 2010 online and this collaborate on a project in real time. Beginning Microsoft Office 2010 keeps you up-to-date with all of these new features and more. What you'll l

  7. Striving for excellence

    International Nuclear Information System (INIS)

    Vaughn, G.E.

    1986-01-01

    With guidance and assistance from the Institute of Nuclear Power Operations (INPO), nuclear utilities are striving for excellence by making steady improvements in industry performance indicators. Duke Power Company has solidly committed to support the industry's effort to obtain higher standards of excellence. Dedicated, highly trained employees, who are motivated to making it happen, carry out this commitment within a management framework which includes: 1) top management support and direct involvement; 2) a strategy to achieve excellence over the long run; 3) a nuclear management priority structure; and 4) a goals program

  8. Excel dashboards and reports

    CERN Document Server

    Alexander, Michael

    2013-01-01

    Learn to use Excel dashboards and reports to better conceptualize data Updated for all the?latest features and capabilities of Excel 2013, this go-to resource provides you with in-depth coverage of the individual functions and tools that can be used to create?compelling Excel reports. Veteran author Michael Alexander walks you through the most effective ways to present and report data. Featuring a comprehensive review of a wide array of technical and analytical concepts, this essential guide helps you go from reporting data with simple tables full of dull numbers to presenting

  9. Excel 2003 for dummies

    CERN Document Server

    Harvey, Greg

    2013-01-01

    Every time you turn around, you run into Excel. It's on yourPC at work. It's on your PC at home. You get Excel files fromyour boss. Wouldn't you like to understand this powerfulMicrosoft Office spreadsheet program, once and for all? Now, youcan crunch financial data, add sparkle to presentations, convertstatic lists of numbers into impressive charts, and discover whatall the shouting's about regarding databases, formulas, andcells. You may even decide that getting organized with a goodspreadsheet is downright useful and fun! Flip open Excel 2003 For Dummies, and you'llquickly start getting th

  10. Excel2003 Formulas

    CERN Document Server

    Walkenbach, John

    2011-01-01

    Everything you need to know about* Mastering operators, error values, naming techniques, and absolute versus relative references* Debugging formulas and using the auditing tools* Importing and exporting XML files and mapping the data to specific cells* Using Excel 2003's rights management feature* Working magic with array formulas* Developing custom formulas to produce the results you needHere's the formula for Excel excellenceFormulas are the lifeblood of spreadsheets, and no one can bring a spreadsheet to life like John Walkenbach. In this detailed reference guide, he delves deeply into unde

  11. Gas–liquid nucleation at large metastability: unusual features and a new formalism

    International Nuclear Information System (INIS)

    Santra, Mantu; Singh, Rakesh S; Bagchi, Biman

    2011-01-01

    to understand the large numerical discrepancy between simulation predictions and experimental results, we carried out a study of the dependence on the range of intermolecular interactions of both the surface tension of an equilibrium planar gas–liquid interface and the free energy barrier of nucleation. Both are found to depend significantly on the range of interaction for the Lennard-Jones potential, both in two and three dimensions. The value of surface tension and also the free energy difference between the gas and the liquid phase increase significantly and converge only when the range of interaction is extended beyond 6–7 molecular diameters. We find, with the full range of interaction potential, that the surface tension shows only a weak dependence on supersaturation, so the reason for the breakdown of CNT (with simulated values of surface tension and free energy gap) cannot be attributed to the supersaturation dependence of surface tension. This remains an unsettled issue at present because of the use of the value of surface tension obtained at coexistence

  12. Elements of Engineering Excellence

    Science.gov (United States)

    Blair, J. C.; Ryan, R. S.; Schutzenhofer

    2012-01-01

    The inspiration for this Contract Report (CR) originated in discussions with the director of Marshall Space Flight Center (MSFC) Engineering who asked that we investigate the question: "How do you achieve excellence in aerospace engineering?" Engineering a space system is a complex activity. Avoiding its inherent potential pitfalls and achieving a successful product is a challenge. This CR presents one approach to answering the question of how to achieve Engineering Excellence. We first investigated the root causes of NASA major failures as a basis for developing a proposed answer to the question of Excellence. The following discussions integrate a triad of Technical Understanding and Execution, Partnership with the Project, and Individual and Organizational Culture. The thesis is that you must focus on the whole process and its underlying culture, not just on the technical aspects. In addition to the engineering process, emphasis is given to the need and characteristics of a Learning Organization as a mechanism for changing the culture.

  13. Striving for Excellence

    DEFF Research Database (Denmark)

    Hattke, Fabian; Blaschke, Steffen

    2015-01-01

    , and high ranked scientific reputation. Design/methodology/approach: -The study applies upper echelon theory to universities. Three hypotheses are developed: 1) (Overall) top management team heterogeneity is positively associated with successful funding of excellence clusters, 2) (Overall) top management...... no significant effects. Besides top management team composition, we find that a high number of faculties and a broad inclusion of internal status groups (students, tenured faculty, academic and administrative staff) and external stakeholders in decision making processes may enhance academic excellence...... in administrative or leading positions and policy makers concerned with higher education. The more diverse a top management team is in terms of multiple disciplinary backgrounds, the more likely they succeed in driving the university towards academic excellence. Originality/value: - The study is among the first...

  14. Sustainable Enterprise Excellence

    DEFF Research Database (Denmark)

    Edgeman, Rick

    2013-01-01

    Structured Abstract Purpose: Sustainable Enterprise Excellence (SEE) is defined and developed through integration and expansion of business excellence modeling and sustainability thought. The intent is to enable simple yet reliable enterprise assessment of triple bottom line (TBL) performance...... and produce actionable enterprise foresight that can enable next best practices and sources of sustainable competitive advantage through innovation. Methodology: Key elements of SEE are identified from various business excellence and sustainability reporting sources, including the Global Reporting Initiative......, the UN Global Compact 10 Principles, and criteria of the European Quality Award and America’s Baldrige National Quality Award. From these a model and key criteria are distilled, maturity scales developed, and a simple means of assessment presented. Findings: A compact model and supporting maturity...

  15. Paternity analysis in Excel.

    Science.gov (United States)

    Rocheta, Margarida; Dionísio, F Miguel; Fonseca, Luís; Pires, Ana M

    2007-12-01

    Paternity analysis using microsatellite information is a well-studied subject. These markers are ideal for parentage studies and fingerprinting, due to their high-discrimination power. This type of data is used to assign paternity, to compute the average selfing and outcrossing rates and to estimate the biparental inbreeding. There are several public domain programs that compute all this information from data. Most of the time, it is necessary to export data to some sort of format, feed it to the program and import the output to an Excel book for further processing. In this article we briefly describe a program referred from now on as Paternity Analysis in Excel (PAE), developed at IST and IBET (see the acknowledgments) that computes paternity candidates from data, and other information, from within Excel. In practice this means that the end user provides the data in an Excel sheet and, by pressing an appropriate button, obtains the results in another Excel sheet. For convenience PAE is divided into two modules. The first one is a filtering module that selects data from the sequencer and reorganizes it in a format appropriate to process paternity analysis, assuming certain conventions for the names of parents and offspring from the sequencer. The second module carries out the paternity analysis assuming that one parent is known. Both modules are written in Excel-VBA and can be obtained at the address (www.math.ist.utl.pt/~fmd/pa/pa.zip). They are free for non-commercial purposes and have been tested with different data and against different software (Cervus, FaMoz, and MLTR).

  16. Achieving excellence in training

    International Nuclear Information System (INIS)

    Mangin, A.M.; Solymossy, J.M.

    1983-01-01

    Operating a nuclear power plant is a uniquely challenging activity, requiring a high degree of competence from all who are involved. Achieving and maintaining this competence requires excellence in training. But what does excellence mean, and how do we achieve it. Based on the experience gained by INPO in plant training evaluations and accreditation activities, this paper describes some of the actions that can be taken to achieve the quality appropriate for nuclear power plant training. These actions are discussed in relation to the four phases of a performance-based training system: (1) needs analysis, (2) program design and development, (3) implementation, and (4) evaluation and improvement

  17. Sustainable Enterprise Excellence

    DEFF Research Database (Denmark)

    Edgeman, Rick; Williams, Joseph; Eskildsen, Jacob Kjær

    Sustainable Enterprise Excellence balances complementary and competing interests of key stakeholder segments, including society and the natural environment and increases the likelihood of superior and sustainable competitive positioning and hence long-term enterprise success that is defined...... by continuously relevant and responsible governance, strategy, actions and performance consistent with high-level organizational resilience, robustness and resplendence (R3). This is accomplished through organizational design and function emphasizing innovation, enterprise intelligence & analytics, operational......, supply chain, customer-related, human capital, financial, marketplace, societal, and environmental performance. Sustainable Enterprise Excellence integrates ethical, efficient and effective (E3) enterprise governance with 3E (equity, ecology, economy) Triple Top Line strategy throughout enterprise...

  18. Managing for Excellence

    International Nuclear Information System (INIS)

    Gysel, T.

    2016-01-01

    Full text: Nuclear organizations now wishing to become much more effective as an organization require further advice and specific guidance, drawn from validated international best practices in the development and implementation of Knowledge Management in the context of the organization’s management system. Therefore the IAEA Nuclear Knowledge Management Section is developing an approach for implementing Knowledge Management in the context of a management system. What looks like excellence today, may not be tomorrow. Best-in-class competitors, technology, and management paradigms all evolve. Second, true Operational Excellence manifests itself through integrated performance across revenue, cost, and risk. (author

  19. Coping with Excellence.

    Science.gov (United States)

    Culler, Jonathan

    2002-01-01

    Suggests that when the university devotes itself to "excellence," it substitutes, for a vision of what should be taught, a contentless measure, a bureaucratic concept that extends the range of managerial control without presuming to make judgments about content. Suggests that English departments should try to design sequences of courses that are…

  20. Statistische toetsen in Excel

    NARCIS (Netherlands)

    A.A.J. van Peet; H.A. Everaert

    2007-01-01

    In KG-18 hebben we verschillende grafieken laten zien. Een veel gebruikte grafische figuur in de statistiek is de zogenaamde boxplot. Weliswaar wordt deze niet vermeld bij de standaard keuzemogelijkheden onder de Wizard Grafieken, toch is het mogelijk om deze figuur met behulp van Excel te tekenen.

  1. Modeling of Hydraulic Fracturing on the Basis of the Particle Method

    Science.gov (United States)

    Berezhnoi, D. V.; Gabsalikova, N. F.; Izotov, V. G.; Miheev, V. V.

    2018-01-01

    A technique of calculating the deformation of the soil environment when it interacts with a liquid on the basis of the particle method a is realized. To describe the behavior of the solid and liquid phases of the soil, a classical two-parameter Lennard-Jones interaction potential and its modified version proposed by the authors were chosen. The model problem of deformation and partial destruction of a soil massif under strong pressure from the liquid pumped into it is solved. Analysis of the results shows that the use of the modified Lennard-Jones potential for describing the solid phase of the soil environment makes it possible to describe the process of formation of cracks in the soil during hydraulic fracturing of the formation.

  2. Excel 2007 Charts

    CERN Document Server

    Walkenbach, John

    2008-01-01

    Excel, the top number-crunching tool, now offers a vastly improved charting function to help you give those numbers dimension and relativity. John Walkenbach, a.k.a. Mr. Spreadsheet, clearly explains all these charting features and shows you how to choose the right chart for your needs. You'll learn to modify data within the chart, deal with missing data, format your chart, use trend lines, construct "impossible" charts, create charts from pivot tables, dress them up with graphics, and more. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

  3. Training for excellence

    International Nuclear Information System (INIS)

    Lucas Soriano, S.

    2011-01-01

    The reliability of the Human Factor is based on competence, which is understood to be the body of knowledge, skills and attitudes that, acquired through training and experience, lead to excellent performance and have a bearing on the economic efficiency, improvement and availability of the operation of nuclear installations. In order to improve this reliability, training programs are designed and developed methodology using a Systematic Approach to Training (SAT); they are implemented in learning environments as close as possible to reality or in the workplace itself, with highly qualified instructors and a level of demand according to the job position and the requirements of national and international qualification standards. (Author) 7 refs.

  4. Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point Charge Interactions with Lorentz-Berthelot Rules

    Czech Academy of Sciences Publication Activity Database

    Moučka, F.; Nezbeda, Ivo; Smith, W. R.

    2013-01-01

    Roč. 9, č. 11 (2013), s. 5076-5085 ISSN 1549-9618 Grant - others:GA MŠMT(CZ) LH12019; NSERCC(CA) OGP1041; UJEP(CZ) GAP208/12/0105 Institutional support: RVO:67985858 Keywords : sodium-chloride * ionic hydration * free-energy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  5. Excel 2010 Workbook for Dummies

    CERN Document Server

    Harvey, Greg

    2010-01-01

    Reinforce your understanding of Excel with these Workbook exercises. Boost your knowledge of important Excel tasks by putting your skills to work in real-world situations. The For Dummies Workbook format provides more than 100 exercises that help you create actual results with Excel so you can gain proficiency. Perfect for students, people learning Excel on their own, and financial professionals who must plan and execute complex projects in Excel, Excel 2010 Workbook For Dummies helps you discover all the ways this program can work for you.: Excel is the world's most popular number-crunching p

  6. Isomorph invariance of Couette shear flows simulated by the SLLOD equations of motion

    DEFF Research Database (Denmark)

    Separdar, Leila; Bailey, Nicholas; Schrøder, Thomas

    2013-01-01

    Non-equilibrium molecular dynamics simulations were performed to study the thermodynamic, structural, and dynamical properties of the single-component Lennard-Jones and the Kob-Andersen binary Lennard-Jones liquids. Both systems are known to have strong correlations between equilibrium thermal...... fluctuations of virial and potential energy. Such systems have good isomorphs (curves in the thermodynamic phase diagram along which structural, dynamical, and some thermodynamic quantities are invariant when expressed in reduced units). The SLLOD equations of motion were used to simulate Couette shear flows...... of the two systems. We show analytically that these equations are isomorph invariant provided the reduced strain rate is fixed along the isomorph. Since isomorph invariance is generally only approximate, a range of strain rates were simulated to test for the predicted invariance, covering both the linear...

  7. Model of excellent kindergarten learning for excellent pupils

    NARCIS (Netherlands)

    Dijkstra, Elma; Mooij, Ton; Kirschner, Paul A.

    2012-01-01

    Dijkstra, E. M., Mooij, T., & Kirschner, P. A. (2012, 9 November). Model of excellent kindergarten learning for excellent pupils. Poster presentation at the International ICO Fall School, Girona, Spain.

  8. Model of Excellent Kindergarten Learning for Excellent Pupils

    NARCIS (Netherlands)

    Dijkstra, Elma; Mooij, Ton; Kirschner, Paul A.

    2012-01-01

    Dijkstra, E. M., Mooij, T., & Kirschner, P. A. (2012, 11 October). Model of excellent kindergarten learning for excellent pupils. Poster presentation at the Teacher Expertise Symposium, University of Utrecht, Utrecht, The Netherlands.

  9. The math excellence workshop

    International Nuclear Information System (INIS)

    Lasser, Susan J.S.; Snelsire, Robert W.

    1992-01-01

    This paper describes the first two years of the Clemson University College of Engineering's Math Excellence Workshop, a program administered by Westinghouse Electric Corporation, Savannah River Site, and funded by the Department of Energy. The objective of the program is to prepare minority students for technical/scientific study, with the goal of increasing minority retention in the College of Engineering, Twenty-three African American students, all of whom had been accepted into the College of Engineering Fall 1990 freshman class, took part in the first year of the program. The contract paid for room, board, tuition, fees, books, and supplies for the students to live on campus and take a precalculus math course. In addition, the students attended a special honors workshop designed to prepare them to study technical material effectively. Twenty of the 23 students earned As or Bs in the precalculus class. All participants indicated that they felt confident of their ability to succeed academically at Clemson. At the end of the session, twenty of the students were still planning to major in engineering. The program was repeated the following summer with 24 students from the 1991 freshman class. Twelve of the students earned A's or B's in the precalculus class. (author)

  10. Writing Excel Macros with VBA

    CERN Document Server

    Roman, Steven

    2008-01-01

    To achieve the maximum control and flexibility from Microsoft® Excel often requires careful custom programming using the VBA (Visual Basic for Applications) language. Writing Excel Macros with VBA, 2nd Edition offers a solid introduction to writing VBA macros and programs, and will show you how to get more power at the programming level: focusing on programming languages, the Visual Basic Editor, handling code, and the Excel object model.

  11. Excel VBA 24-hour trainer

    CERN Document Server

    Urtis, Tom

    2015-01-01

    Master VBA automation quickly and easily to get more out of Excel Excel VBA 24-Hour Trainer, 2nd Edition is the quick-start guide to getting more out of Excel, using Visual Basic for Applications. This unique book/video package has been updated with fifteen new advanced video lessons, providing a total of eleven hours of video training and 45 total lessons to teach you the basics and beyond. This self-paced tutorial explains Excel VBA from the ground up, demonstrating with each advancing lesson how you can increase your productivity. Clear, concise, step-by-step instructions are combined wit

  12. Teaching physics using Microsoft Excel

    Science.gov (United States)

    Uddin, Zaheer; Ahsanuddin, Muhammad; Khan, Danish Ahmed

    2017-09-01

    Excel is both ubiquitous and easily understandable. Most people from every walk of life know how to use MS office and Excel spreadsheets. Students are also familiar with spreadsheets. Most students know how to use spreadsheets for data analysis. Besides basic use of Excel, some important aspects of spreadsheets are highlighted in this article. MS Excel can be used to visualize effects of various parameters in a physical system. It can be used as a simulating tool; simulation of wind data has been done through spreadsheets in this study. Examples of Lissajous figures and a damped harmonic oscillator are presented in this article.

  13. Learn Excel 2011 for Mac

    CERN Document Server

    Hart-Davis, Guy

    2011-01-01

    Microsoft Excel 2011 for Mac OS X is a powerful application, but many of its most impressive features can be difficult to find. Learn Excel 2011 for Mac by Guy Hart-Davis is a practical, hands-on approach to learning all of the details of Excel 2011 in order to get work done efficiently on Mac OS X. From using formulas and functions to creating databases, from analyzing data to automating tasks, you'll learn everything you need to know to put this powerful application to use for a variety of tasks. What you'll learn * The secrets of the Excel for Mac interface! * How to create effective workbo

  14. Excel data analysis for dummies

    CERN Document Server

    Nelson, Stephen L

    2014-01-01

    Harness the power of Excel to discover what your numbers are hiding Excel Data Analysis For Dummies, 2nd Edition is the ultimate guide to getting the most out of your data. Veteran Dummies author Stephen L. Nelson guides you through the basic and not-so-basic features of Excel to help you discover the gems hidden in your rough data. From input, to analysis, to visualization, the book walks you through the steps that lead to superior data analysis. Excel is the number-one spreadsheet application, with ever-expanding capabilities. If you're only using it to balance the books, you're missing out

  15. His Excellency Mr Farukh Amil

    CERN Multimedia

    hugho, Chemli

    2017-01-01

    His Excellency Mr Farukh Amil Ambassador Extraordinary and Plenipotentiary Permanent Representative of the Islamic Republic of Pakistan to the United Nations Office and other international organisations in Geneva

  16. ARS-Media for Excel

    Science.gov (United States)

    ARS-Media for Excel is an ion solution calculator that uses Microsoft Excel to generate recipes of salts for complex ion mixtures specified by the user. Generating salt combinations (recipes) that result in pre-specified target ion values is a linear programming problem. Thus, the recipes are genera...

  17. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

    International Nuclear Information System (INIS)

    Dinpajooh, Mohammadhasan; Bai, Peng; Allan, Douglas A.; Siepmann, J. Ilja

    2015-01-01

    Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor–liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T c = 1.3128 ± 0.0016, ρ c = 0.316 ± 0.004, and p c = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ t ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r cut = 3.5σ yield T c and p c that are higher by 0.2% and 1.4% than simulations with r cut = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r cut = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard-core square-well particles with various

  18. Teach yourself visually complete Excel

    CERN Document Server

    McFedries, Paul

    2013-01-01

    Get the basics of Excel and then go beyond with this new instructional visual guide While many users need Excel just to create simple worksheets, many businesses and professionals rely on the advanced features of Excel to handle things like database creation and data analysis. Whatever project you have in mind, this visual guide takes you step by step through what each step should look like. Veteran author Paul McFedries first presents the basics and then gradually takes it further with his coverage of designing worksheets, collaborating between worksheets, working with visual data

  19. Quality Management and Business Excellence

    OpenAIRE

    Vasile Dinu

    2017-01-01

    An excellent organization involves much more than the implementation and the certification of one or more models of management systems. It means developing techniques and tools of busin excellence which lead the organization to outstanding performance on quality, costs and deadlines in order to meet the expectations of all their stakeholders. Such an approach is needed especially in the context of an economy marked by globalization, extremely complex and dynamic that causes spectacular change...

  20. ARS-Media for excel instruction manual

    Science.gov (United States)

    ARS-Media for Excel Instruction Manual is the instruction manual that explains how to use the Excel spreadsheet ARS-Media for Excel application. ARS-Media for Excel Instruction Manual is provided as a pdf file....

  1. Effect of the ordering potential on the structure of liquid alloys

    Directory of Open Access Journals (Sweden)

    Grosdidier B.

    2011-05-01

    Full Text Available The concept of “ordering or alloying potential” (J. Hafneri: from Hamiltonians to phase diagrams: Springer Berlin 1987 and R. N. Singh and F. Sommerii Rep. Prog. Phys. 60 (1997 57–150 enables the understanding of the different kind of alloys: hetero-coordinated one’s leading to compounds, homocoordinated ones leading to miscibility gap systems and substitutional alloys. The ordering potential is based on the comparison of identical atom interionic potentials (V11 and V22 and different atom interionic potential (V12 It allows the description of the demixing properties of some alloys. In order to understand the concepts, we developed our calculations by using a Lennard-Jones potential, the atomic structure being calculated by molecular dynamics simulation. We obtained surprising and unexpected results putting in evidence the time of simulation and the strength of the ordering potential.

  2. Um modelo para a superfície líquida no estudo da dinâmica do espalhamento de Xe e Ne pelo esqualano

    Directory of Open Access Journals (Sweden)

    Leal Alexandre S.

    2004-01-01

    Full Text Available In this work we present a theoretical model to investigate the scattering of Xe and Ne by a liquid squalane surface. The liquid surface is modeled as a grid of harmonic oscillators with frequencies adjusted to experimental vibration as frequencies of the liquid squalane and the atom-surface interaction potential is modeled by a Lennard-Jones function. The three dimensional description of the dynamics of the process which occurs at the gas-liquid interface is obtained by the classical trajectory method. The general characteristics of the dynamics of the scattering process are in good agreement with experimental data.

  3. Leadership, excellence, creativity and innovation

    OpenAIRE

    Coulson-Thomas, Colin

    2016-01-01

    Raises questions about the meaning, purpose and practice of contemporary leadership in relation to excellence, creativity and innovation, covering leadership qualities, the context and requirements of leadership, leadership at different stages of development, creativity and innovation, CEOs and top down leadership, entrepreneurship and shared leadership, leading the network organisation, shared and collective leadership, the role and contribution of boards, key questions for boards, leadershi...

  4. Patient satisfaction: focusing on "excellent".

    Science.gov (United States)

    Otani, Koichiro; Waterman, Brian; Faulkner, Kelly M; Boslaugh, Sarah; Burroughs, Thomas E; Dunagan, W Claiborne

    2009-01-01

    In an emerging competitive market such as healthcare, managers should focus on achieving excellent ratings to distinguish their organization from others. When it comes to customer loyalty, "excellent" has a different meaning. Customers who are merely satisfied often do not come back. The purpose of this study was to find out what influences adult patients to rate their overall experience as "excellent." The study used patient satisfaction data collected from one major academic hospital and four community hospitals. After conducting a multiple logistic regression analysis, certain attributes were shown to be more likely than others to influence patients to rate their experiences as excellent. The study revealed that staff care is the most influential attribute, followed by nursing care. These two attributes are distinctively stronger drivers of overall satisfaction than are the other attributes studied (i.e., physician care, admission process, room, and food). Staff care and nursing care are under the control of healthcare managers. If improvements are needed, they can be accomplished through training programs such as total quality management or continuous quality improvement, through which staff employees and nurses learn to be sensitive to patients' needs. Satisfying patients' needs is the first step toward having loyal patients, so hospitals that strive to ensure their patients are completely satisfied are more likely to prosper.

  5. The Ethics of Research Excellence

    Science.gov (United States)

    Conroy, James C.; Smith, Richard

    2017-01-01

    We here analyse the ethical dimensions of the UK's "Research Excellence Framework" (REF), the latest (2014) version of an exercise which assesses the quality of university research in the UK every seven or so years. We find many of the common objections to this exercise unfounded, such as that it is excessively expensive by comparison…

  6. Managing Excellence in Sports Performance.

    Science.gov (United States)

    Lyle, John W. B.

    1997-01-01

    Conceptualizes excellence in sports performance and suggests that there is a failure to distinguish between community recreation and performance sports as well as lack of knowledge about talent identification. Proposes a structure for management and investment in education and training in the field. (SK)

  7. Quality Management and Business Excellence

    Directory of Open Access Journals (Sweden)

    Vasile Dinu

    2017-02-01

    Full Text Available An excellent organization involves much more than the implementation and the certification of one or more models of management systems. It means developing techniques and tools of busin excellence which lead the organization to outstanding performance on quality, costs and deadlines in order to meet the expectations of all their stakeholders. Such an approach is needed especially in the context of an economy marked by globalization, extremely complex and dynamic that causes spectacular changes in the business environment by integrating quality management principles on purpose to develop sustainable excellence. Not coincidentally, the new edition of the European excellence model EFQM integrates for the first time the principle "managing with agility“ with the principles: “developing organizational capability”, “harnessing creativity & innovation”, “adding value to the customer”, “sustaining outstanding results” for the organization and “creating a sustainable future”. Also, the new model for quality management system defined by the edition from 2015 of ISO 9000 standards , promotes the process-based approach, incorporating the cycle "Plan - Do − Check − Act" (PDCA and the risk-based thinking, focusing on organizational change and innovation, in order to ensure a sustainable performance in business. Noteworthy is the endeavor for the development of a high-level structure for all international standards for management systems, aiming to harmonize these standards to facilitate the implementation of integrated management systems (quality − environment − security − social responsibility.

  8. Using Excel in the Classroom.

    Science.gov (United States)

    Summerville, Jennifer; Morrow, Jean; Howell, Dusti

    Microsoft Excel is a sophisticated and flexible reporting, planning, and presentation tool that teachers can use effectively for curriculum prep, class projects, budget planning and reporting, and even as a database. This book, a how-to guide for teachers at all grade levels, provides information on the fundamentals of creating powerful…

  9. Achieving excellence with limited resources

    International Nuclear Information System (INIS)

    Anson, L.W.; Spinney, R.W.

    1985-01-01

    The achievement of excellence in safety of nuclear power plant operation is dependent in part upon establishment of a performance-based training program. Developing such a program can be a laborious, time-consuming, and very expensive effort. Conducting job and task analyses, designing course outlines from learning objectives, developing training materials, evaluating program effectiveness and managing the training process and program through the out-years will exhaust any utility's training budget and staff. Because the achievement of excellence implies that training become in part performance-based, the question arises of how best to attain quality training yet still maintain a reasonable budget and staff workload. The answer lies not just in contracting the support necessary but making use of all available resources - training staff, contractor personnel in INPO

  10. Customer satisfaction and business excellence

    DEFF Research Database (Denmark)

    Kristensen, Kai; Martensen, Anne; Grønholdt, Lars

    The topic for this paper is the link between customer satisfaction and business performance, which makes it possible to use customer satisfaction measures as basis for creating business excellence. First, the paper presents microeconomic models for the relationship between customer satisfaction......, customer loyalty and performance, and optimal customer satisfaction is characterized which will help management choose the right quality parameters for improvement. Second, the paper describes empirical evidence that customer satisfaction measures, based on a modelling approach, have impact on economic...... performance....

  11. Microstructural characterization of EXCEL alloy

    International Nuclear Information System (INIS)

    Oroza Z E, Celiz; Saumell M, Lani; Versaci, R A; Bozzano, P B

    2012-01-01

    The microstructure of Excel alloy was studied by optical and scanning electron microscopy. X-ray diffraction was used to analyze the present phases. Characteristic peaks of α-Zr (HCP), β-Zr (BCC) and δhydride (FCC) were identified. The high relatives intensities of certain peaks suggest that samples are textured. Basal poles were dominant in radial-longitudinal planes and prismatic poles have the highest concentration in radial-tangential planes (author)

  12. The Quest for Educational Excellence

    Directory of Open Access Journals (Sweden)

    Kathleen A. Tobin

    2015-04-01

    Full Text Available A review of the book “The Global Fourth Way: The Quest for Educational Excellence.” By Andy Hargreaves and Dennis Shirley. Thousand Oaks, CA: Corwin, 2012. ISBN: 978-1412987868 Individual chapters in The Global Fourth Way center on examples of high performance in Finland, Singapore, Alberta (Canada, Ontario (Canada, England, and California (US. Each captures the essence of educational models, practices, and issues in the region at large, before focusing on specific cases that support key values in their proposal.

  13. Liquids and liquid mixtures

    CERN Document Server

    Rowlinson, J S; Baldwin, J E; Buckingham, A D; Danishefsky, S

    2013-01-01

    Liquids and Liquid Mixtures, Third Edition explores the equilibrium properties of liquids and liquid mixtures and relates them to the properties of the constituent molecules using the methods of statistical thermodynamics. Topics covered include the critical state, fluid mixtures at high pressures, and the statistical thermodynamics of fluids and mixtures. This book consists of eight chapters and begins with an overview of the liquid state and the thermodynamic properties of liquids and liquid mixtures, including vapor pressure and heat capacities. The discussion then turns to the thermodynami

  14. Excellence and Education: Rhetoric and Reality

    Science.gov (United States)

    Gillies, Donald

    2007-01-01

    "Excellence" has been a prevalent term in New Labour rhetoric on education, most notably in the stated goal of "excellence for all" in education. Despite that, the meaning of the term has remained imprecise, and the implications of universal excellence unclear. In this paper, three distinct definitions of excellence are…

  15. Center of excellence: Microlaser microscope

    Science.gov (United States)

    Webb, R. H.

    This Center-of-Excellence grant has two components: development of an imaging system based on microlaser arrays forms a central project among a group of laser diagnostic and therapeutic efforts primarily funded outside the grant. In these first 8 months we have set up the Microlaser Microscope using small microlaser arrays. We have emphasized the basics of microlaser handling and electronic addressing and the optics of the microscope. Details of electronics and optics given here will be used in the larger arrays which should be available soon. After a description of the central Microlaser Microscope project, we touch briefly on the other projects of the Center, which have been outstandingly fruitful this year. Publications are necessarily concerned with the smaller projects, since the Microlaser Microscope is in its early stages.

  16. Determining force field parameters using a physically based equation of state.

    Science.gov (United States)

    van Westen, Thijs; Vlugt, Thijs J H; Gross, Joachim

    2011-06-23

    Force field parameters used in classical molecular simulations can be estimated from quantum mechanical calculations or spectroscopic measurements. This especially applies to bonded interactions such as bond-stretching, bond-bending, and torsional interactions. However, it is difficult and computational expensive to obtain accurate parameters describing the nonbonded van der Waals interactions from quantum mechanics. In many studies, these parameters are adjusted to reproduce experimental data, such as vapor-liquid equilibria (VLE) data. Adjusting these force field parameters to VLE data is currently a cumbersome and computationally expensive task. The reason is that the result of a calculation of the vapor-liquid equilibria depends on the van der Waals interactions of all atom types in the system, therefore requiring many time-consuming iterations. In this work, we use an analytical equation of state, the perturbed chain statistical associating fluid theory (PC-SAFT), to predict the results of molecular simulations for VLE. The analytical PC-SAFT equation of state is used to approximate the objective function f(p) as a function of the array of force field parameters p. The objective function is here for example defined as the deviations of vapor pressure, enthalpy of vaporization and liquid density data, with respect to experimental data. The parameters are optimized using the analytical PC-SAFT equation of state, which is orders of magnitude quicker to calculate than molecular simulation. The solution is an excellent approximation of the real objective function, so that the resulting method requires only very few molecular simulation runs to converge. The method is here illustrated by optimizing transferable Lennard-Jones parameters for the n-alkane series. Optimizing four force field parameters p = (ε(CH(2))(CH(2)), ε(CH(3))(CH(3)), σ(CH(2))(CH(2)), σ(CH(3))(CH(3))) we obtain excellent agreement of coexisting densities, vapor pressure and caloric properties

  17. Excellence through radiation protection practices

    International Nuclear Information System (INIS)

    Lee, D.A.; Armitage, G.; Popple, R.T.; Carrigan, J.T.

    1987-01-01

    The nuclear generation program at Ontario Hydro was initiated in the early 1960s. Over the last two decades the program has expanded to a planned capacity of ∼ 14,000 MW(electric) by 1992. Each of the nuclear stations consists of four identical reactor units and they range in size from 520 to 880 MW(electric). The overall objectives of Ontario Hydro's radiation protection program are stated as follows: (1) to prevent detrimental nonstochastic health effects to employees and the public; (2) to limit detrimental stochastic health effects occurring in employees or the public to levels as low as reasonably achievable (ALARA), social and economic factors being taken into account; and (3) to provide a level of health and safety that is as good as, or better than, comparable safe industries. Although many elements of the radiation protection program are similar to those adopted by other electrical utilities around the world, there are some unique features that have played an important part in the improvements achieved. These include: management commitment, design responsibility, radiation protection training, operations control, and work planning. The issues that need to be addressed in striving for overall excellence in radiological safety over the next decade are summarized

  18. ITMO Photonics: center of excellence

    Science.gov (United States)

    Voznesenskaya, Anna; Bougrov, Vladislav; Kozlov, Sergey; Vasilev, Vladimir

    2016-09-01

    ITMO University, the leading Russian center in photonics research and education, has the mission to train highlyqualified competitive professionals able to act in conditions of fast-changing world. This paradigm is implemented through creation of a strategic academic unit ITMO Photonics, the center of excellence concentrating organizational, scientific, educational, financial, laboratory and human resources. This Center has the following features: dissemination of breakthrough scientific results in photonics such as advanced photonic materials, ultrafast optical and quantum information, laser physics, engineering and technologies, into undergraduate and graduate educational programs through including special modules into the curricula and considerable student's research and internships; transformation of the educational process in accordance with the best international educational practices, presence in the global education market in the form of joint educational programs with leading universities, i.e. those being included in the network programs of international scientific cooperation, and international accreditation of educational programs; development of mechanisms for the commercialization of innovative products - results of scientific research; securing financial sustainability of research in the field of photonics of informationcommunication systems via funding increase and the diversification of funding sources. Along with focusing on the research promotion, the Center is involved in science popularization through such projects as career guidance for high school students; interaction between student's chapters of international optical societies; invited lectures of World-famous experts in photonics; short educational programs in optics, photonics and light engineering for international students; contests, Olympics and grants for talented young researchers; social events; interactive demonstrations.

  19. Transport properties of N2 gas at cryogenic temperatures. [computation of viscosity and thermal conductivity

    Science.gov (United States)

    Pearson, W. E.

    1974-01-01

    The viscosity and thermal conductivity of nitrogen gas for the temperature range 5 K - 135 K have been computed from the second Chapman-Enskog approximation. Quantum effects, which become appreciable at the lower temperatures, are included by utilizing collision integrals based on quantum theory. A Lennard-Jones (12-6) potential was assumed. The computations yield viscosities about 20 percent lower than those predicted for the high end of this temperature range by the method of corresponding states, but the agreement is excellent when the computed values are compared with existing experimental data.

  20. Realisatie van Excel Kwadraat in de praktijk

    NARCIS (Netherlands)

    Dijkstra, Elma

    2013-01-01

    Dijkstra, E. M. (2013, 2 July). Realisatie van Excel Kwadraat in de praktijk [Realization of Excellent Education in practice]. Presentation held at the OLK-meeting, ITS, Radboud University, Nijmegen, The Netherlands.

  1. Excel for chemists: a comprehensive guide

    National Research Council Canada - National Science Library

    Billo, E. Joseph

    2011-01-01

    ..., biological, and medicinal calculations. Including a CD-ROM for Windows, this new edition provides chemists and students with the a detailed guide to using the current versions of Excel (Excel 2007 and 2010...

  2. IDRANAP - European Centre of Excellence

    International Nuclear Information System (INIS)

    Buzatu, Florin D.

    2003-01-01

    Selected by the European Commission (EC) experts out of 185 proposals from 11 countries, IDRANAP (Inter-Disciplinary Research and Applications based on Nuclear and Atomic Physics) is the only EC Centre of Excellence in nuclear physics. The project, initiated and developed by a remarkable team from our institute, researchers with a recognized international scientific level, has as main objectives: - promotion in Romania and in the region of modern applications derived from basic and applied research in nuclear and atomic physics; - disciplinary research in ecology, health, biology, science of materials; - specific nuclear and atomic physics research aimed to open new possibilities for applications; - to ensure stimulative conditions for PhD students from Romania and other EC candidate countries to improve their knowledge and experience by joining scientific activities in the region, a fact that might counteract their tendency to migrate to Western countries. The high scientific level of researchers, their access to national and international facilities as well as the link with prestigious laboratories abroad and the socio-economic demand motivated the development of the project. Among expected results, we mention: improving and spreading the scientific knowledge by publications; producing new facilities, devices and instruments; application of nuclear methods in industry, health-care and environment protection, and training of young researchers. The project consists of 18 workpackages structured in 5 distinct areas: - Determining environmental pollution; - Nuclear methods in biology and medicine; - Radionuclide metrology; - Analysis and characterization of materials; - Nuclei far from stability, decay modes, cosmic rays, and facilities.We make an up-to-date presentation of obtained results and activities performed within IDRANAP project, as well as a short overview of our institute. (author)

  3. Teaching Excellence Initiatives: Modalities and Operational Factors

    Science.gov (United States)

    Land, Ray; Gordon, George

    2015-01-01

    Teaching excellence is at the centre of national and international higher education policy. The Higher Education Academy (HEA) is a part of the debate to develop a shared understanding of what constitutes teaching excellence and has published research including "Considering Teaching Excellence in Higher Education: 2007-2013" by Dr Vicky…

  4. 75 FR 48661 - Equity and Excellence Commission

    Science.gov (United States)

    2010-08-11

    ... Equity and Excellence Commission AGENCY: U.S. Department of Education, Office for Civil Rights. ACTION: Notice of Establishment of the Equity and Excellence Commission. SUMMARY: The U.S. Secretary of Education (Secretary) announces the establishment of the Equity and Excellence Commission (Equity Commission or...

  5. 77 FR 18798 - Equity and Excellence Commission

    Science.gov (United States)

    2012-03-28

    ... Equity and Excellence Commission AGENCY: U.S. Department of Education. ACTION: Notice; Advisory Committee... of the Equity and Excellence Commission scheduled for March 29, 2012 and announced in the Federal... Excellence Commission, U.S. Department of Education, 400 Maryland Avenue SW., Washington, DC 20202. Email...

  6. Phase equilibria of binary mixtures by molecular simulation and cubic equations of state

    Directory of Open Access Journals (Sweden)

    Cabral V.F.

    2001-01-01

    Full Text Available Molecular simulation data were used to study the performance of equations of state (EoS and combining rules usually employed in thermodynamic property calculations. The Monte Carlo method and the Gibbs ensemble technique were used for determining composition and densities of vapor and liquid phases in equilibrium for binary mixtures of Lennard-Jones fluids. Simulation results are compared to data in the literature and to those calculated by the t-PR-LJ EoS. The use of adequate combining rules has been shown to be very important for the satisfactory representation of molecular simulation data.

  7. Nanolayering around and thermal resistivity of the water-hexagonal boron nitride interface

    Science.gov (United States)

    Akıner, Tolga; Mason, Jeremy K.; Ertürk, Hakan

    2017-07-01

    The water-hexagonal boron nitride interface was investigated by molecular dynamics simulations. Since the properties of the interface change significantly with the interatomic potential, a new method for calibrating the solid-liquid interatomic potential is proposed based on the experimental energy of the interface. The result is markedly different from that given by Lorentz-Berthelot mixing for the Lennard-Jones parameters commonly used in the literature. Specifically, the extent of nanolayering and interfacial thermal resistivity is measured for several interatomic potentials, and the one calibrated by the proposed method gives the least thermal resistivity.

  8. Phase equilibria of binary mixtures by molecular simulation and cubic equations of state

    OpenAIRE

    Cabral,V.F.; Pinto,R.R.C.; Tavares,F.W.; Castier,M.

    2001-01-01

    Molecular simulation data were used to study the performance of equations of state (EoS) and combining rules usually employed in thermodynamic property calculations. The Monte Carlo method and the Gibbs ensemble technique were used for determining composition and densities of vapor and liquid phases in equilibrium for binary mixtures of Lennard-Jones fluids. Simulation results are compared to data in the literature and to those calculated by the t-PR-LJ EoS. The use of adequate combining rule...

  9. Molecular dynamics simulations of the penetration lengths: application within the fluctuation theory for diffusion coefficients

    DEFF Research Database (Denmark)

    Galliero, Guillaume; Medvedev, Oleg; Shapiro, Alexander

    2005-01-01

    A 322 (2004) 151). In the current study, a fast molecular dynamics scheme has been developed to determine the values of the penetration lengths in Lennard-Jones binary systems. Results deduced from computations provide a new insight into the concept of penetration lengths. It is shown for four different...... binary liquid mixtures of non-polar components that computed penetration lengths, for various temperatures and compositions, are consistent with those deduced from experiments in the framework of the formalism of the fluctuation theory. Moreover, the mutual diffusion coefficients obtained from a coupled...

  10. An Excel macro for generating trilinear plots.

    Science.gov (United States)

    Shikaze, Steven G; Crowe, Allan S

    2007-01-01

    This computer note describes a method for creating trilinear plots in Microsoft Excel. Macros have been created in MS Excel's internal language: Visual Basic for Applications (VBA). A simple form has been set up to allow the user to input data from an Excel worksheet. The VBA macro is used to convert the triangular data (which consist of three columns of percentage data) into X-Y data. The macro then generates the axes, labels, and grid for the trilinear plot. The X-Y data are plotted as scatter data in Excel. By providing this macro in Excel, users can create trilinear plots in a quick, inexpensive manner.

  11. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water

    Energy Technology Data Exchange (ETDEWEB)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de [Lehrstuhl für BioMolekulare Optik, Ludwig-Maximilians Universität München, Oettingenstr. 67, 80538 München (Germany)

    2016-03-21

    The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a “first-principles” DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

  12. A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water.

    Science.gov (United States)

    Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul

    2016-03-21

    The infrared (IR) spectra of polypeptides are dominated by the so-called amide bands. Because they originate from the strongly polar and polarizable amide groups (AGs) making up the backbone, their spectral positions sensitively depend on the local electric fields. Aiming at accurate computations of these IR spectra by molecular dynamics (MD) simulations, which derive atomic forces from a hybrid quantum and molecular mechanics (QM/MM) Hamiltonian, here we consider the effects of solvation in bulk liquid water on the amide bands of the AG model compound N-methyl-acetamide (NMA). As QM approach to NMA we choose grid-based density functional theory (DFT). For the surrounding MM water, we develop, largely based on computations, a polarizable molecular mechanics (PMM) model potential called GP6P, which features six Gaussian electrostatic sources (one induced dipole, five static partial charge distributions) and, therefore, avoids spurious distortions of the DFT electron density in hybrid DFT/PMM simulations. Bulk liquid GP6P is shown to have favorable properties at the thermodynamic conditions of the parameterization and beyond. Lennard-Jones (LJ) parameters of the DFT fragment NMA are optimized by comparing radial distribution functions in the surrounding GP6P liquid with reference data obtained from a "first-principles" DFT-MD simulation. Finally, IR spectra of NMA in GP6P water are calculated from extended DFT/PMM-MD trajectories, in which the NMA is treated by three different DFT functionals (BP, BLYP, B3LYP). Method-specific frequency scaling factors are derived from DFT-MD simulations of isolated NMA. The DFT/PMM-MD simulations with GP6P and with the optimized LJ parameters then excellently predict the effects of aqueous solvation and deuteration observed in the IR spectra of NMA. As a result, the methods required to accurately compute such spectra by DFT/PMM-MD also for larger peptides in aqueous solution are now at hand.

  13. Measuring research excellence in the EU

    DEFF Research Database (Denmark)

    Sørensen, Mads P.; Bloch, Carter Walter; Young, Mitchell

    In 2013, the European Union unveiled its new ‘Composite Indicator for Scientific and Technological Research Excellence’, marking a turning point in how excellence is understood and used in European policy. This is not an isolated occurrence; policy-based interest in excellence is growing all over...... the world. The heightened focus on excellence and in particular, attempts to define it through quantitative indicators can have important implications for research policy and for the conduct of research itself. This paper examines how the European Union’s understanding of excellence has evolved in recent...... years, from the presentation of the Lisbon strategy in 2000 to the current Europe 2020 strategy. We find a distinct shift in the understanding of excellence and how success in the knowledge-based economy should be achieved: in the early period, excellence is a fuzzy concept, intrinsically embedded...

  14. The Susquehanna plant lifetime excellence program

    International Nuclear Information System (INIS)

    McNamara, R.W.

    1988-01-01

    This paper discusses how the Susquehanna plant lifetime excellence program (SPLEX) blends many of the objectives of a new managing for excellence program with plant life extension objectives to achieve excellence in the lifetime operation and availability of the two-unit Susquehanna steam electric station. Investments in lifetime excellence improvements will provide near-term, as well as plant life extension, benefits. A high-quality lifetime experience record, together with extensive, periodic technical assessments and cost-benefit analyses, will provide conclusive justification for future extensions of the unit operating licenses

  15. Technical Excellence: A Requirement for Good Engineering

    Science.gov (United States)

    Gill, Paul S.; Vaughan, William W.

    2008-01-01

    Technical excellence is a requirement for good engineering. Technical excellence has many different ways of expressing itself within engineering. NASA has initiatives that address the enhancement of the Agency's technical excellence and thrust to maintain the associated high level of performance by the Agency on current programs/projects and as it moves into the Constellation Program and the return to the Moon with plans to visit Mars. This paper addresses some of the key initiatives associated with NASA's technical excellence thrust. Examples are provided to illustrate some results being achieved and plans to enhance these initiatives.

  16. Excel 2013 power programming with VBA

    CERN Document Server

    Walkenbach, John

    2013-01-01

    Maximize your Excel 2013 experience using VBA application development The new Excel 2013 boasts updated features, enhanced power, and new capabilities. Naturally, that means John Walkenbach returns with a new edition of his bestselling VBA Programming book and covers all the methods and tools you need to know in order to program with Excel. With this comprehensive guide, ""Mr. Spreadsheet"" shows you how to maximize your Excel experience using professional spreadsheet application development tips from his own personal bookshelf. Featuring a complete introduction to Visual Basic f

  17. Excel 2003 Power Programming with VBA

    CERN Document Server

    Walkenbach, John

    2008-01-01

    "Today, no accomplished Excel programmer can afford to be without John's book. The value of Excel 2003 Power Programming with VBA is double most other books-simultaneously the premier reference and best learning tool for Excel VBA."--Loren Abdulezer, Author of Excel Best Practices for BusinessEverything you need to know about:* Creating stellar UserForms and custom dialog box alternatives * Working with VBA subprocedures and function procedures * Incorporating event-handling and interactions with other applications * Building user-friendly toolbars, menus, and help systems * Manipulating files

  18. 76 FR 27034 - Equity and Excellence Commission

    Science.gov (United States)

    2011-05-10

    ... Equity and Excellence Commission AGENCY: Office for Civil Rights, U.S. Department of Education. ACTION... upcoming meeting of the Equity and Excellence Commission (Commission). The notice also describes the functions of the Commission. Notice of this meeting is required by section 10(a)(2) of the Federal Advisory...

  19. 77 FR 484 - Equity and Excellence Commission

    Science.gov (United States)

    2012-01-05

    ... Equity and Excellence Commission AGENCY: Office for Civil Rights, U.S. Department of Education. ACTION...-coming meeting of the Equity and Excellence Commission (Commission). The notice also describes the functions of the Commission. Notice of this meeting is required by section 10(a)(2) of the Federal Advisory...

  20. Using Microsoft Excel to Generate Usage Statistics

    Science.gov (United States)

    Spellman, Rosemary

    2011-01-01

    At the Libraries Service Center, statistics are generated on a monthly, quarterly, and yearly basis by using four Microsoft Excel workbooks. These statistics provide information about what materials are being requested and by whom. They also give details about why certain requests may not have been filled. Utilizing Excel allows for a shallower…

  1. Why does research excellence matter? | IDRC - International ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    2016-11-30

    Nov 30, 2016 ... In response to this challenge, IDRC's Evaluation Unit is conducting a strategic evaluation that will explore and apply tools and approaches for evaluating research excellence. The aim of the evaluation is to identify ways of better evaluating and strengthening research excellence at IDRC, and in the broader ...

  2. The Pursuit of Excellence through Education.

    Science.gov (United States)

    Ferrari, Michel, Ed.

    In this book theorists and researchers present a range of perspectives on how to promote excellence in education, providing an opportunity for expression to those who stress transformation of educational practice and those who emphasize individual abilities. In part 1, The Individual Pursuit of Excellence, the chapters are: (1) Learning from…

  3. Thinly disguised contempt: a barrier to excellence.

    Science.gov (United States)

    Brown-Stewart, P

    1987-04-01

    Many elements in contemporary leadership and management convey contempt for employees. "Thinly disguised contempt," a concept introduced by Peters and Austin in A Passion For Excellence, explains many barriers to the achievement of excellence in corporations across disciplines. Health care executives and managers can learn from the errors of corporate management and avoid replicating these errors in the health care industry.

  4. Pressure control in interfacial systems: Atomistic simulations of vapor nucleation

    Science.gov (United States)

    Marchio, S.; Meloni, S.; Giacomello, A.; Valeriani, C.; Casciola, C. M.

    2018-02-01

    A large number of phenomena of scientific and technological interest involve multiple phases and occur at constant pressure of one of the two phases, e.g., the liquid phase in vapor nucleation. It is therefore of great interest to be able to reproduce such conditions in atomistic simulations. Here we study how popular barostats, originally devised for homogeneous systems, behave when applied straightforwardly to heterogeneous systems. We focus on vapor nucleation from a super-heated Lennard-Jones liquid, studied via hybrid restrained Monte Carlo simulations. The results show a departure from the trends predicted for the case of constant liquid pressure, i.e., from the conditions of classical nucleation theory. Artifacts deriving from standard (global) barostats are shown to depend on the size of the simulation box. In particular, for Lennard-Jones liquid systems of 7000 and 13 500 atoms, at conditions typically found in the literature, we have estimated an error of 10-15 kBT on the free-energy barrier, corresponding to an error of 104-106 s-1σ-3 on the nucleation rate. A mechanical (local) barostat is proposed which heals the artifacts for the considered case of vapor nucleation.

  5. Adsorption of ethylene on graphitized thermal carbon black and in slit pores: a computer simulation study.

    Science.gov (United States)

    Do, D D; Do, H D

    2004-08-17

    In this paper, we studied vapor-liquid equilibria (VLE) and adsorption of ethylene on graphitized thermal carbon black and in slit pores whose walls are composed of graphene layers. Simple models of a one-center Lennard-Jones (LJ) potential and a two-center united atom (UA)-LJ potential are investigated to study the impact of the choice of potential models in the description of VLE and adsorption behavior. Here, we used a Monte Carlo simulation method with grand canonical Monte Carlo (GCMC) and Gibbs ensemble Monte Carlo ensembles. The one-center potential model cannot describe adequately the VLE over the practical range of temperature from the triple point to the critical point. On the other hand, the two-center potential model (Wick et al. J. Phys. Chem. B 2000, 104, 8008-8016) performs well in the description of VLE (saturated vapor and liquid densities and vapor pressure) over the wide range of temperature. This UA-LJ model is then used in the study of adsorption of ethylene on graphitized thermal carbon black and in slit pores. Agreement between the GCMC simulation results and the experimental data on graphitized thermal carbon black for moderate temperatures is excellent, demonstrating that the potential of the GCMC method and the proper choice of potential model are essential to investigate adsorption. For slit pores of various sizes, we have found that the behavior of ethylene exhibits a number of features that are not manifested in the study of spherical LJ particles. In particular, the singlet density distribution versus distance across the pore and the angle between the molecular axis and the z direction provide rich information about the way molecules arrange themselves when the pore width is varied. Such an arrangement has been found to be very sensitive to the pore width.

  6. People management as indicator of business excellence

    DEFF Research Database (Denmark)

    Haffer, Rafal; Kristensen, Kai

    2010-01-01

    Purpose – This paper aims to show the importance of people management as a key indicator of business excellence based on four research projects, conducted on the samples of Polish (in the years 2004-2005 and 2006-2007) and Danish companies (in 1999 and 2005). Design/methodology/approach – EFQM...... Excellence Model indicators were used as the evaluation criteria for the studies. The data were next estimated as a structural equation model by partial least squares using SmartPLS software. That estimation was conducted on the model of the Danish Business Excellence Index methodology. Presented data make...... it possible to compare developing Polish and developed Danish companies in their initiatives aiming at business excellence. Findings – The results indicate significant negligence in the management of human resources as one of the initiatives towards business excellence of Polish enterprises before Poland...

  7. Measuring research excellence in the EU

    DEFF Research Database (Denmark)

    Sørensen, Mads P.; Bloch, Carter Walter; Young, Mitchell

    In 2013, the European Union unveiled its new ‘Composite Indicator for Scientific and Technological Research Excellence’, marking a turning point in how excellence is understood and used in European policy. This is not an isolated occurrence; policy-based interest in excellence is growing all over...... in research and researchers and revealed by peer review. In the later period, excellence is more sharply defined and connected with a particular sort of knowledge, that which produces breakthroughs; the result is that policymakers have turned their focus towards directly steering and controlling what...... the world. The heightened focus on excellence and in particular, attempts to define it through quantitative indicators can have important implications for research policy and for the conduct of research itself. This paper examines how the European Union’s understanding of excellence has evolved in recent...

  8. Carbon nanotubes as liquid crystals.

    Science.gov (United States)

    Zhang, Shanju; Kumar, Satish

    2008-09-01

    Carbon nanotubes are the best of known materials with a combination of excellent mechanical, electronic, and thermal properties. To fully exploit individual nanotube properties for various applications, the grand challenge is to fabricate macroscopic ordered nanotube assemblies. Liquid-crystalline behavior of the nanotubes provides a unique opportunity toward reaching this challenge. In this Review, the recent developments in this area are critically reviewed by discussing the strategies for fabricating liquid-crystalline phases, addressing the solution properties of liquid-crystalline suspensions, and exploiting the practical techniques of liquid-crystal routes to prepare macroscopic nanotube fibers and films.

  9. Statistical analysis with Excel for dummies

    CERN Document Server

    Schmuller, Joseph

    2013-01-01

    Take the mystery out of statistical terms and put Excel to work! If you need to create and interpret statistics in business or classroom settings, this easy-to-use guide is just what you need. It shows you how to use Excel's powerful tools for statistical analysis, even if you've never taken a course in statistics. Learn the meaning of terms like mean and median, margin of error, standard deviation, and permutations, and discover how to interpret the statistics of everyday life. You'll learn to use Excel formulas, charts, PivotTables, and other tools to make sense of everything fro

  10. Lineær programmering med Excel

    DEFF Research Database (Denmark)

    Lynggaard, Peter

    Publikationen giver en introduktion til faget "Lineær programmering". Formulering og løsning bygger på, at modellerne opstilles og løses i et Excel-regneark. Fremgangsmåden er forklaret trin for trin, således at hæftet kan bruges som selvstudiemateriale. Indholdsfortegnelse Generelt om styring og...... planlægning Lineær programmering Excel solveren Fortolkning af udskrifter Degeneration Excel tips Opgaver med løsninger...

  11. Advanced Excel for scientific data analysis

    CERN Document Server

    De Levie, Robert

    2004-01-01

    Excel is by far the most widely distributed data analysis software but few users are aware of its full powers. Advanced Excel For Scientific Data Analysis takes off from where most books dealing with scientific applications of Excel end. It focuses on three areas-least squares, Fourier transformation, and digital simulation-and illustrates these with extensive examples, often taken from the literature. It also includes and describes a number of sample macros and functions to facilitate common data analysis tasks. These macros and functions are provided in uncompiled, computer-readable, easily

  12. 101 Ready-To-Use Excel Macros

    CERN Document Server

    Alexander, Michael

    2012-01-01

    Save time and be more productive with this helpful guide to Excel macros! While most books about Excel macros offer only minor examples, usually aimed at illustrating a particular topic, this invaluable resource provides you with the tools needed to efficiently and effectively program Excel macros immediately. Step-by-step instructions show you how to create VBA macros and explain how to customize your applications to look and work exactly as you want them to. By the end of the book, you will understand how each featured macro works, be able to reuse the macros included in the book and online,

  13. Excellence in the Knowledge-Based Economy: From Scientific to Research Excellence

    Science.gov (United States)

    Sørensen, Mads P.; Bloch, Carter; Young, Mitchell

    2016-01-01

    In 2013, the European Union (EU) unveiled its new "Composite Indicator for Scientific and Technological Research Excellence." This is not an isolated occurrence; policy-based interest in excellence is growing all over the world. The heightened focus on excellence and, in particular, attempts to define it through quantitative indicators…

  14. What Makes an Excellent Lecturer? Academics' Perspectives on the Discourse of "Teaching Excellence" in Higher Education

    Science.gov (United States)

    Wood, Margaret; Su, Feng

    2017-01-01

    In the context of the Teaching Excellence Framework (TEF), we examine academics' perspectives on the discourse of "teaching excellence" based on an empirical study with 16 participants from five post-1992 universities. The article reports the findings on academics' views of the term and concept of "teaching excellence",…

  15. Editorial: South African Guidelines Excellence (SAGE): Efficient ...

    African Journals Online (AJOL)

    Editorial: South African Guidelines Excellence (SAGE): Efficient, effective and unbiased clinical practice guideline teams. Karen Grimmer, Janine Margarita Dizon, Quinette Louw, Tamara Kredo, Taryn Young, Shingai Machingaidze ...

  16. Predictors of excellent response to lithium

    DEFF Research Database (Denmark)

    Kessing, Lars Vedel; Hellmund, Gunnar; Andersen, Per Kragh

    2011-01-01

    The aim of this study was to identify sociodemographic and clinical predictors of excellent response, that is, 'cure' of future affective episodes, to lithium in monotherapy. We used nationwide registers to identify all patients with a diagnosis of bipolar disorder in psychiatric hospital settings...... who were prescribed lithium from 1995 to 2006 in Denmark (N=3762). Excellent lithium responders were defined as patients who after a stabilization lithium start-up period of 6 months, continued lithium in monotherapy without getting hospitalized. The rate of excellent response to lithium...... with somatic comorbidity had increased rates of non-response to lithium compared with patients without somatic comorbidity (HR=1.23, 95% CI: 1.00-1.52).It is concluded that the prevalence of excellent response to lithium monotherapy is low and such patients are characterized by few earlier psychiatric...

  17. Contribution of Lean Management to Excellence

    Directory of Open Access Journals (Sweden)

    López-Fresno Palmira

    2014-11-01

    Full Text Available To continuously and systematically improve efficiency and efficacy of processes, organizations need the implication of all employees in continuous improvement and innovation through suitable Quality Management Programs (QMPs. Effectiveness of these programs is directly linked to the requirement employees understand the methodologies and tools used for QM and the benefits that will derivate from their implementation, individually and collectively, so they can commit and implicate. Lean Management is a friendly methodology to continuously and systematically achieve process improvement, so helping the organization seeking operational excellence that contributes to overall excellence. This paper identifies Critical Success Factors (CSFs for an effective implementation of QMPs, suggests Lean Management as an easy-to-understand, powerful and friendly methodology for operational excellence and overall excellence, and presents a case experience of implementation of Lean Management in a health care organization that applies the EFQM model, and the lessons learnt.

  18. Fostering a culture of service excellence.

    Science.gov (United States)

    Lasserre, Christine

    2010-01-01

    Patients' level of satisfaction with healthcare providers can have profound implications for operational and clinical outcomes. Are your organizational leaders fostering a practice culture of "service excellence"? Has your organization defined what "service excellence" means? Do your employees have a clear understanding of your expectations for service delivery? Medical practice leaders can improve patients' level of satisfaction by adopting and fostering a culture of service excellence in their practice. Strengthening the practice-patient relationship through patient-service initiatives can lead to improved patient perception of care quality and overall satisfaction with their healthcare providers. When patients feel wanted and well cared for by their healthcare providers, they are less likely to be noncompliant and more likely to achieve positive clinical outcomes. Operationally, service-excellence initiatives will have a profound impact on patient retention and new referrals, and possibly a reduction of litigious risks.

  19. Solving rational expectations models using Excel

    DEFF Research Database (Denmark)

    Strulik, Holger

    2004-01-01

    Problems of discrete time optimal control can be solved using backward iteration and Microsoft Excel. The author explains the method in general and shows how the basic models of neoclassical growth and real business cycles are solved......Problems of discrete time optimal control can be solved using backward iteration and Microsoft Excel. The author explains the method in general and shows how the basic models of neoclassical growth and real business cycles are solved...

  20. Idea of Quality Versus Idea of Excellence

    Directory of Open Access Journals (Sweden)

    Marko Kiauta

    2012-12-01

    Full Text Available This study investigates professionals on the field of quality, are responsible to give to customer honest clarification of fundamental ideas. Quality movement is losing credibility with suggesting that the idea of quality is replacing with the idea of excellence. Findings are based on more than 25 years of practice in professional promotion of quality: in consulting on private and public sector, from 1990 lead auditor at SIQ (Slovenian Institute of Quality, from 1998 lead assessor – commission for Slovenian Excellence Quality Award. Theory is developed based on: Noriaki Kano theory of Attractive quality, Tito Conti ideas on TQM and applications problems of Excellence model, Practical case of General Hospital Novo Mesto (in 1998 first attempt of using EM, than forced to build QMS based on ISO 9001 and then returned to practice EM. Findings: We really need to amplify and to understand the concept of quality in a much wider way. To treat excellence related activities separated from all others quality management activities is not god solution. The name of EFQM Excellence Model should be replaced with Quality Management Model. Research limitations/implications: This paper present findings mainly based on practice in Slovenia and especially in public sector where practicing of CAF is not giving expected benefits. Practical implications: The three styles of quality management (improvements to reach demands, improvements to reach expectations, improvements to react on new conditions and needs should be connected with personal development. Theory is developed based on: Noriaki Kano theory of Attractive quality, Tito Conti ideas on TQM and applications problems of Excellence model. We need integration moments. Integration is other word for creativity and health. It leads to integrity. Excellence is only one of three states of quality. If we ask: How? The answer is bad, good or excellent. All three are possible states of the same parameter.

  1. Limitations of Using Microsoft Excel Version 2016 (MS Excel 2016) for Statistical Analysis for Medical Research.

    Science.gov (United States)

    Tanavalee, Chotetawan; Luksanapruksa, Panya; Singhatanadgige, Weerasak

    2016-06-01

    Microsoft Excel (MS Excel) is a commonly used program for data collection and statistical analysis in biomedical research. However, this program has many limitations, including fewer functions that can be used for analysis and a limited number of total cells compared with dedicated statistical programs. MS Excel cannot complete analyses with blank cells, and cells must be selected manually for analysis. In addition, it requires multiple steps of data transformation and formulas to plot survival analysis graphs, among others. The Megastat add-on program, which will be supported by MS Excel 2016 soon, would eliminate some limitations of using statistic formulas within MS Excel.

  2. 101 ready-to-use Excel formulas

    CERN Document Server

    Alexander, Michael

    2014-01-01

    Mr. Spreadsheet has done it again with 101 easy-to-apply Excel formulas 101 Ready-to-Use Excel Formulas is filled with the most commonly-used, real-world Excel formulas that can be repurposed and put into action, saving you time and increasing your productivity. Each segment of this book outlines a common business or analysis problem that needs to be solved and provides the actual Excel formulas to solve the problem-along with detailed explanation of how the formulas work. Written in a user-friendly style that relies on a tips and tricks approach, the book details how to perform everyday Excel tasks with confidence. 101 Ready-to-Use Excel Formulas is sure to become your well-thumbed reference to solve your workplace problems. The recipes in the book are structured to first present the problem, then provide the formula solution, and finally show how it works so that it can be customized to fit your needs. The companion website to the book allows readers to easily test the formulas and provides visual confirmat...

  3. Electrical insulating liquid: A review

    Science.gov (United States)

    Mahanta, Deba Kumar; Laskar, Shakuntala

    Insulating liquid plays an important role for the life span of the transformer. Petroleum-based mineral oil has become dominant insulating liquid of transformer for more than a century for its excellent dielectric and cooling properties. However, the usage of petroleum-based mineral oil, derived from a nonrenewable energy source, has affected the environment for its nonbiodegradability property. Therefore, researchers direct their attention to renewable and biodegradable alternatives. Palm fatty acid ester, coconut oil, sunflower oil, etc. are considered as alternatives to replace mineral oil as transformer insulation liquid. This paper gives an extensive review of different liquid insulating materials used in a transformer. Characterization of different liquids as an insulating material has been discussed. An attempt has been made to classify different insulating liquids-based on different properties.

  4. Electrical insulating liquid: A review

    Directory of Open Access Journals (Sweden)

    Deba Kumar Mahanta

    2017-08-01

    Full Text Available Insulating liquid plays an important role for the life span of the transformer. Petroleum-based mineral oil has become dominant insulating liquid of transformer for more than a century for its excellent dielectric and cooling properties. However, the usage of petroleum-based mineral oil, derived from a nonrenewable energy source, has affected the environment for its nonbiodegradability property. Therefore, researchers direct their attention to renewable and biodegradable alternatives. Palm fatty acid ester, coconut oil, sunflower oil, etc. are considered as alternatives to replace mineral oil as transformer insulation liquid. This paper gives an extensive review of different liquid insulating materials used in a transformer. Characterization of different liquids as an insulating material has been discussed. An attempt has been made to classify different insulating liquids-based on different properties.

  5. Auto Draw from Excel Input Files

    Science.gov (United States)

    Strauss, Karl F.; Goullioud, Renaud; Cox, Brian; Grimes, James M.

    2011-01-01

    The design process often involves the use of Excel files during project development. To facilitate communications of the information in the Excel files, drawings are often generated. During the design process, the Excel files are updated often to reflect new input. The problem is that the drawings often lag the updates, often leading to confusion of the current state of the design. The use of this program allows visualization of complex data in a format that is more easily understandable than pages of numbers. Because the graphical output can be updated automatically, the manual labor of diagram drawing can be eliminated. The more frequent update of system diagrams can reduce confusion and reduce errors and is likely to uncover symmetric problems earlier in the design cycle, thus reducing rework and redesign.

  6. Excel formulas and functions for dummies

    CERN Document Server

    Bluttman, Ken

    2013-01-01

    Learn to use Excel for practical, day-to-day calculations Excel is a powerful program with more than 300 built-in functions that can be used to perform an almost infinite number of calculations. This friendly book shows you how to use the 150 most valuable ones in real-world situations: to compare the cost of buying vs. leasing a car, calculate classroom grades, or evaluate investment performance, for example. Another 85 specialized functions are also described. Detailed, step-by-step instructions help you understand how functions work within formulas and how you can use them t

  7. Conversion from Excel into Aleph sequential

    OpenAIRE

    Renaville, François; Thirion, Paul

    2009-01-01

    Libraries must sometimes load records that are not available to them in a bibliographic format standard (Marc21, Unimarc...): integration of the book database of an academic research center, list of new e-journals bought by the library... This can make the conversion procedure of the data to the Aleph sequential format quite hard. Sometimes the records are only available in Excel. This poster explains how to convert easily in a few steps an Excel file into Aleph sequential in order to load re...

  8. Equilibrator: Modeling Chemical Equilibria with Excel

    Science.gov (United States)

    Vander Griend, Douglas A.

    2011-01-01

    Equilibrator is a Microsoft Excel program for learning about chemical equilibria through modeling, similar in function to EQS4WIN, which is no longer supported and does not work well with newer Windows operating systems. Similar to EQS4WIN, Equilibrator allows the user to define a system with temperature, initial moles, and then either total…

  9. Centers of Excellence Contribution to Knowledge Augmentation

    International Nuclear Information System (INIS)

    Mignone, O.

    2016-01-01

    Full text: Knowledge management is a key need of the nuclear industry to cope with the knowledge limited augmentation and the risks of knowledge loss due to a number of reasons, such as: staff attrition, organizational changes, upgraded technologies, new projects implementation, and the nuclear power evolution in recent years (i.e., post-Fukushima upgrades). This document describes the contribution of nuclear centers of excellence to knowledge augmentation. The effective implementation of nuclear centers of excellence is a key success factor for the knowledge management programme of nuclear organizations. This document, is based on a real example of operating organization approach in launching such initiative for staff knowledge augmentation and performance improvement. Eventually, any type of organizations in the nuclear sector could apply the proposed technique to reach better knowledge usage. The nuclear centers of excellence are a key knowledge management initiative for the learning organizations that are caring about organizational intellectual capital and striving for performance improvement. The nuclear centers of excellence can be realized as a forum to exchange ideas, knowledge, information, experiences; to collect lessons learned; and to identify areas for improvement where further organizational competence building is needed. Usual realization of this initiative is going through an active staff involvement in knowledge sharing in a form of different technical communities of practice focusing on specific knowledge domains. (author

  10. Enterprise-Wide Process & Performance Excellence:

    DEFF Research Database (Denmark)

    Edgeman, Rick; Kristensen, Kai; Eskildsen, Jacob Kjær

    2013-01-01

    Program value proposition, content, organization, and strategy are elaborated herein. This elaboration is the result of careful study of business and social trends, along with careful listening to collaborating enterprises. It is in this latter sense that the Enterprise-Wide Process & Performance...... Excellence certificate program is a product of a co-creation process....

  11. Marketing and branding your Centers of Excellence.

    Science.gov (United States)

    Herrod, K G

    2001-01-01

    Branding your Centers of Excellence requires more than simply advertising. Developing a strong brand involves completing your due diligence. Adequate reparation and strategic planning will help your organization successfully navigate looming pitfalls, overcome competitive pressures, and make a direct hit with physicians and consumers.

  12. Managing service excellence. Internal customer service training

    International Nuclear Information System (INIS)

    McAnulty, P.C.

    1991-01-01

    WHO ARE OUR CUSTOMERS? Electric Users, regulators, vendors, suppliers, or our own employees? The answer is ALL exclamation point They are all customers. Regardless if they are external or internal customers, one must focus on quality of service delivery in order to maintain customer satisfaction. The most successful companies are quickly realizing that managing SERVICE EX NCE is our only future. For the next decade, the issue of service quality will exceed the issue of productivity. It is very easy to see that the business behind a utility is serving our electric consumers. However, internal customer service - service excellence to employees inside a company is the foundation for success. This paper describes a training program that is being implemented across Duke Power for employees on internal customer service. How we provide service to each other within a company impacts service quality to our external customers. This training refocuses behaviors and perceptions so to concentrate on quality service delivery to our internal customers - our employees. We all have positive and negative experiences with obtaining quality service by either external organizations or internal employees. Therefore, we start with a common foundation. Whether it be a supplier, vendor, or a station administrative group, we have experienced either excellent or poor customer service. All of us have potential in managing the delivery of excellent customer service. However, many of us may need new perspectives so to add depth with which we view and manage service excellence to our internal customers

  13. 76 FR 6774 - Equity and Excellence Commission

    Science.gov (United States)

    2011-02-08

    ... finance systems to achieve equity in the distribution of educational resources and further ] student... meeting of the Equity and Excellence Commission (Commission). The notice also describes the functions of... broad public input regarding how the Federal government can increase educational opportunity by...

  14. 76 FR 41233 - Equity and Excellence Commission

    Science.gov (United States)

    2011-07-13

    ... restructuring school finance systems to achieve equity in the distribution of educational resources and further... meeting of the Equity and Excellence Commission (Commission). The notice also describes the functions of... issues, and obtain broad public input regarding how the Federal government can increase educational...

  15. Assessment, Value-Added, and Educational Excellence.

    Science.gov (United States)

    Astin, Alexander W.

    1987-01-01

    Many of the issues concerning assessment in higher education are really issues of values, philosophy, and theory, rather than practical, nuts-and-bolts issues. Excellence as the development of human talent, competition or cooperation, outcomes, and improving assessment practices are discussed. (MLW)

  16. Textbooks for Responsible Data Analysis in Excel

    Science.gov (United States)

    Garrett, Nathan

    2015-01-01

    With 27 million users, Excel (Microsoft Corporation, Seattle, WA) is the most common business data analysis software. However, audits show that almost all complex spreadsheets have errors. The author examined textbooks to understand why responsible data analysis is taught. A purposeful sample of 10 textbooks was coded, and then compared against…

  17. Using Excel in Teacher Education for Sustainability

    Science.gov (United States)

    Aydin, Serhat

    2016-01-01

    In this study, the feasibility of using Excel software in teaching whole Basic Statistics Course and its influence on the attitudes of pre-service science teachers towards statistics were investigated. One hundred and two pre-service science teachers in their second year participated in the study. The data were collected from the prospective…

  18. Introduction to 3D Graphics through Excel

    Science.gov (United States)

    Benacka, Jan

    2013-01-01

    The article presents a method of explaining the principles of 3D graphics through making a revolvable and sizable orthographic parallel projection of cuboid in Excel. No programming is used. The method was tried in fourteen 90 minute lessons with 181 participants, which were Informatics teachers, undergraduates of Applied Informatics and gymnasium…

  19. Converting Access / Excel Database to Winisis

    OpenAIRE

    Rajasekharan, K.; Nafala, K. M.

    2007-01-01

    The basic objective of this manual is to help the conversion of Access /Excel database into Winisis. All essential steps are provided with screenshots. The web address of the location of the conversion software db3iso is also provided as footnotes.

  20. Droplet spreading driven by van der Waals force: a molecular dynamics study

    KAUST Repository

    Wu, Congmin

    2010-07-07

    The dynamics of droplet spreading is investigated by molecular dynamics simulations for two immiscible fluids of equal density and viscosity. All the molecular interactions are modeled by truncated Lennard-Jones potentials and a long-range van der Waals force is introduced to act on the wetting fluid. By gradually increasing the coupling constant in the attractive van der Waals interaction between the wetting fluid and the substrate, we observe a transition in the initial stage of spreading. There exists a critical value of the coupling constant, above which the spreading is pioneered by a precursor film. In particular, the dynamically determined critical value quantitatively agrees with that determined by the energy criterion that the spreading coefficient equals zero. The latter separates partial wetting from complete wetting. In the regime of complete wetting, the radius of the spreading droplet varies with time as R(t) ∼ √t, a behavior also found in molecular dynamics simulations where the wetting dynamics is driven by the short-range Lennard-Jones interaction between liquid and solid. © 2010 IOP Publishing Ltd.

  1. Droplet spreading driven by van der Waals force: a molecular dynamics study

    International Nuclear Information System (INIS)

    Wu Congmin; Qian Tiezheng; Sheng Ping

    2010-01-01

    The dynamics of droplet spreading is investigated by molecular dynamics simulations for two immiscible fluids of equal density and viscosity. All the molecular interactions are modeled by truncated Lennard-Jones potentials and a long-range van der Waals force is introduced to act on the wetting fluid. By gradually increasing the coupling constant in the attractive van der Waals interaction between the wetting fluid and the substrate, we observe a transition in the initial stage of spreading. There exists a critical value of the coupling constant, above which the spreading is pioneered by a precursor film. In particular, the dynamically determined critical value quantitatively agrees with that determined by the energy criterion that the spreading coefficient equals zero. The latter separates partial wetting from complete wetting. In the regime of complete wetting, the radius of the spreading droplet varies with time as R(t)∼√t, a behavior also found in molecular dynamics simulations where the wetting dynamics is driven by the short-range Lennard-Jones interaction between liquid and solid.

  2. The Business Excellence Model for CSR Implementation?

    Directory of Open Access Journals (Sweden)

    Neergaard Peter

    2014-11-01

    Full Text Available Most of the Fortune 500 companies address Corporate Social Responsibility (CSR on their websites. However, CSR remains a fluffy concept difficult to implement in organization. The European Business Excellence Model has since the introduction in 1992 served as a powerful tool for integrating quality in organizations. CSR was first introduced in the model in 2002. From 2004 the European Foundation for Quality Management (EFQM has been eager to promote the model as an effective tool for implementing CSR.. The article discusses the potentials of the model for this end and illustrates how a 2006 European Award winning company has used the model to integrate CSR. The company adapted the Business Excellence model to improve performance, stimulate innovation and consensus.

  3. Excellent lubricating behavior of Brasenia schreberi mucilage.

    Science.gov (United States)

    Li, Jinjin; Liu, Yuhong; Luo, Jianbin; Liu, Pengxiao; Zhang, Chenhui

    2012-05-22

    The present work reports an excellent lubrication property of an aquatic plant called Brasenia schreberi (BS). To investigate the lubrication characteristics of the BS mucilage, a novel measuring system is designed, and an ultralow friction coefficient about 0.005 between the mucilage and glass surface has been obtained. It is found that the ultralow friction is closely related to the structure of mucilage and water molecules in the mucilage. The microstructure analysis indicates that the mucilage surrounding BS forms a kind of polysaccharide gel with many nanosheets. A possible lubrication mechanism is proposed that the formation of hydration layers among these polymer nanosheets with plenty of bonded water molecules causes the ultralow friction. The excellent lubrication property has a potential application for reducing the friction between a glossy pill coated with such layer of mucilage and people's throats.

  4. Samuel P. Massie Chair of Excellence Program

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, James H. [Howard Univ., Washington, DC (United States)

    2014-12-01

    Abstract In 1994 the Department of Energy established the DOE Chair of Excellence Professorship in Environmental Disciplines Program. In 2004, the Massie Chair of Excellence Professor at Howard University transitioned from Dr. Edward Martin to Dr. James H. Johnson, Jr. At the time of his appointment Dr. Johnson served as professor of civil engineering and Dean of the College of Engineering, Architecture and Computer Sciences. Program activities under Dr. Johnson were in the following areas: • Increase the institution’s capacity to conduct scientific research and technical investigations at the cutting-edge. • Promote interactions, collaborations and partnerships between the private sector, Federal agencies, majority research institutes and other HBCUs. • Assist other HBCUs in reaching parity in engineering and related fields. • Mentor young investigators and be a role model for students.

  5. Center of excellence in laser medicine

    Energy Technology Data Exchange (ETDEWEB)

    Parrish, J.A.

    1992-01-01

    Achievements during the first six months of funding to prepare for a Center of Excellence in biomedical laser development include limited specific research projects within the Center's three broad interest areas, and program development to establish the Center and its activities. Progress in the three interest areas -- new medical laser systems development, optical diagnostics, and photosensitization, is reported. Feasibility studies and prototype development were emphasized, to enhance establishing a substantial Center through future support. Specific projects are an optimized laser-catheter system for reversal of vasospasm; optical detection of major skin burn depth and cancers using fluorescent drugs, and photosensitization of vascular tissues. In addition, an interdepartmental Laser Center was established at MGH to enhance collaborations and institutional committment to the Center of Excellence. Competitive postdoctoral research fellowships, with provision for matching funds from other departments, have been announced.

  6. An EXCEL macro for importing log ASCII standard (LAS) files into EXCEL worksheets

    Science.gov (United States)

    Özkaya, Sait Ismail

    1996-02-01

    An EXCEL 5.0 macro is presented for converting a LAS text file into an EXCEL worksheet. Although EXCEL has commands for importing text files and parsing text lines, LAS files must be decoded line-by-line because three different delimiters are used to separate fields of differing length. The macro is intended to eliminate manual decoding of LAS version 2.0. LAS is a floppy disk format for storage and transfer of log data as text files. LAS was proposed by the Canadian Well Logging Society. The present EXCEL macro decodes different sections of a LAS file, separates, and places the fields into different columns of an EXCEL worksheet. To import a LAS file into EXCEL without errors, the file must not contain any unrecognized symbols, and the data section must be the last section. The program does not check for the presence of mandatory sections or fields as required by LAS rules. Once a file is incorporated into EXCEL, mandatory sections and fields may be inspected visually.

  7. Surface Spectroscopy Center Of Excellence Project

    Science.gov (United States)

    Wooden, Diane

    2014-01-01

    We propose to develop a national center of excellence in Regolith Radiative Transfer (RRT), i.e., in modeling spectral reflectivity and emissivity of grainy or structured surfaces. The focus is the regime where the structural elements of grainy surfaces have grain sizes and separations of tens of microns, comparable to the wavelengths carrying diagnostic compositional information. This regime is of fundamental interest to remote sensing of planetary and terrestrial surfaces.

  8. LICSS - a chemical spreadsheet in microsoft excel.

    Science.gov (United States)

    Lawson, Kevin R; Lawson, Jonty

    2012-02-02

    Representations of chemical datasets in spreadsheet format are important for ready data assimilation and manipulation. In addition to the normal spreadsheet facilities, chemical spreadsheets need to have visualisable chemical structures and data searchable by chemical as well as textual queries. Many such chemical spreadsheet tools are available, some operating in the familiar Microsoft Excel environment. However, within this group, the performance of Excel is often compromised, particularly in terms of the number of compounds which can usefully be stored on a sheet. LICSS is a lightweight chemical spreadsheet within Microsoft Excel for Windows. LICSS stores structures solely as Smiles strings. Chemical operations are carried out by calling Java code modules which use the CDK, JChemPaint and OPSIN libraries to provide cheminformatics functionality. Compounds in sheets or charts may be visualised (individually or en masse), and sheets may be searched by substructure or similarity. All the molecular descriptors available in CDK may be calculated for compounds (in batch or on-the-fly), and various cheminformatic operations such as fingerprint calculation, Sammon mapping, clustering and R group table creation may be carried out.We detail here the features of LICSS and how they are implemented. We also explain the design criteria, particularly in terms of potential corporate use, which led to this particular implementation. LICSS is an Excel-based chemical spreadsheet with a difference:• It can usefully be used on sheets containing hundreds of thousands of compounds; it doesn't compromise the normal performance of Microsoft Excel• It is designed to be installed and run in environments in which users do not have admin privileges; installation involves merely file copying, and sharing of LICSS sheets invokes automatic installation• It is free and extensibleLICSS is open source software and we hope sufficient detail is provided here to enable developers to add their

  9. Leadership for Business Excellence: The Gender Perspective

    OpenAIRE

    DREW, EILEEN PATRICIA

    2008-01-01

    PUBLISHED The adoption of appropriate forms of leadership in response to modern organizational needs has become a major strand of management theory and underpins the pursuit of Total Quality/Business Excellence. With some notable exceptions, most of the leadership literature ignores the gender dimension of leadership This gender blindness and the association ofh management and leadership with men is being challenged through feminist/gender studies drawing upon ideas about po...

  10. Basic statistics with Microsoft Excel: a review.

    Science.gov (United States)

    Divisi, Duilio; Di Leonardo, Gabriella; Zaccagna, Gino; Crisci, Roberto

    2017-06-01

    The scientific world is enriched daily with new knowledge, due to new technologies and continuous discoveries. The mathematical functions explain the statistical concepts particularly those of mean, median and mode along with those of frequency and frequency distribution associated to histograms and graphical representations, determining elaborative processes on the basis of the spreadsheet operations. The aim of the study is to highlight the mathematical basis of statistical models that regulate the operation of spreadsheets in Microsoft Excel.

  11. Detergents - Zeolites and Enzymes Excel Cleaning Power

    Indian Academy of Sciences (India)

    and reverse osmosis membranes used for concentration, clarifi- cation and sterilization of liquid foods like skim milk, whey, egg white, fruit juices and beverages; and. (iii) for cleaning delicate Chinaware as they prevent the erosion of design and colours. Future Perspectives. In our opinion, enzymes in detergent formulations ...

  12. The Business Excellence Model for CSR Implementation?

    DEFF Research Database (Denmark)

    Neergaard, Peter; Gjerdrum Pedersen, Esben Rahbek

    2012-01-01

    Most of the Fortune 500 companies address Corporate Social Responsibility (CSR) on their websites. However, CSR remains a fluffy concept difficult to implement in organization. The European Business Excellence Model has since the introduction in 1992 served as a powerful tool for integrating qual...... European Award winning company has used the model to integrate CSR. The company adapted the Business Excellence model to improve performance, stimulate innovation and consensus.......Most of the Fortune 500 companies address Corporate Social Responsibility (CSR) on their websites. However, CSR remains a fluffy concept difficult to implement in organization. The European Business Excellence Model has since the introduction in 1992 served as a powerful tool for integrating...... quality in organizations. CSR was first introduced in the model in 2002. From 2004 the European Foundation for Quality Management (EFQM) has been eager to promote the model as an effective tool for implementing CSR.. The article discusses the potentials of the model for this end and illustrates how a 2006...

  13. Role modeling excellence in clinical nursing practice.

    Science.gov (United States)

    Perry, R N Beth

    2009-01-01

    Role modeling excellence in clinical nursing practice is the focus of this paper. The phenomenological research study reported involved a group of 8 nurses identified by their colleagues as exemplary. The major theme revealed in this study was that these exemplary nurses were also excellent role models in the clinical setting. This paper details approaches used by these nurses that made them excellent role models. Specifically, the themes of attending to the little things, making connections, maintaining a light-hearted attitude, modeling, and affirming others are presented. These themes are discussed within the framework of Watson [Watson, J., 1989. Human caring and suffering: a subjective model for health services. In: Watson, J., Taylor, R. (Eds.), They Shall Not Hurt: Human Suffering and Human Caring. Colorado University, Boulder, CO] "transpersonal caring" and [Bandura, A., 1997. Social Learning Theory. Prentice Hall, Englewood Cliffs, NJ] "Social Learning Theory." Particular emphasis in the discussion is on how positive role modeling by exemplary practitioners can contribute to the education of clinical nurses in the practice setting.

  14. Tutorial: simulating chromatography with Microsoft Excel Macros.

    Science.gov (United States)

    Kadjo, Akinde; Dasgupta, Purnendu K

    2013-04-22

    Chromatography is one of the cornerstones of modern analytical chemistry; developing an instinctive feeling for how chromatography works will be invaluable to future generation of chromatographers. Specialized software programs exist that handle and manipulate chromatographic data; there are also some that simulate chromatograms. However, the algorithm details of such software are not transparent to a beginner. In contrast, how spreadsheet tools like Microsoft Excel™ work is well understood and the software is nearly universally available. We show that the simple repetition of an equilibration process at each plate (a spreadsheet row) followed by discrete movement of the mobile phase down by a row, easily automated by a subroutine (a "Macro" in Excel), readily simulates chromatography. The process is readily understood by a novice. Not only does this permit simulation of isocratic and simple single step gradient elution, linear or multistep gradients are also easily simulated. The versatility of a transparent and easily understandable computational platform further enables the simulation of complex but commonly encountered chromatographic scenarios such as the effects of nonlinear isotherms, active sites, column overloading, on-column analyte degradation, etc. These are not as easily simulated by available software. Views of the separation as it develops on the column and as it is seen by an end-column detector are both available in real time. Excel 2010™ also permits a 16-level (4-bit) color gradation of numerical values in a column/row; this permits visualization of a band migrating down the column, much as Tswett may have originally observed, but in a numerical domain. All parameters of relevance (partition constants, elution conditions, etc.) are readily changed so their effects can be examined. Illustrative Excel spreadsheets are given in the Supporting Information; these are easily modified by the user or the user can write his/her own routine. Copyright

  15. Faculty receives Excellence in Geophysical Education Award

    Science.gov (United States)

    Kruse, Sarah; Baldridge, W. Scott; Biehler, Shawn; Braile, Lawrence W.; Ferguson, John F.; Gilpin, Bernard E.; Jiracek, George R.

    “The second AGU Excellence in Geophysical Education Award was presented to the faculty of the Summer of Applied Geophysical Experience (SAGE): Scott Baldridge, Shawn Biehler, Larry Braile, John Ferguson, Bernard Gilpin, and George Jiracek. The persistence and commitment of this group has provided the geophysical community with a superb educational program for over 16 years, reaching nearly 400 students, including undergraduates, graduates, and professionals. The award was presented at the AGU Fall Meeting Honors Ceremony, which was held on December 8, 1998, in San Francisco, California.

  16. Pursuit of excellence: A forgotten quest?

    Directory of Open Access Journals (Sweden)

    Mark B Wertheimer

    2018-01-01

    Full Text Available The article explores the current orthodontic landscape with respect to the challenges that affect the pursuit of excellence in the specialty. These challenges include marketing by manufacturing companies, financial pressures, marketplace competition, attaining practice efficiency, new product introduction with limited supporting evidence, attributing greater importance to patient experience than the best approach to treatment, and lack of public education regarding their best interests. Home or DIY treatment, bypassing office visits and the practitioner, have also emerged as a concerning trend with the public not clearly understanding the detrimental consequences that may ensue. An over reliance on technology may override individualized treatment and further compromise treatment results.

  17. LIQUID-LIQUID EXTRACTION COLUMNS

    Science.gov (United States)

    Thornton, J.D.

    1957-12-31

    This patent relates to liquid-liquid extraction columns having a means for pulsing the liquid in the column to give it an oscillatory up and down movement, and consists of a packed column, an inlet pipe for the dispersed liquid phase and an outlet pipe for the continuous liquid phase located in the direct communication with the liquid in the lower part of said column, an inlet pipe for the continuous liquid phase and an outlet pipe for the dispersed liquid phase located in direct communication with the liquid in the upper part of said column, a tube having one end communicating with liquid in the lower part of said column and having its upper end located above the level of said outlet pipe for the dispersed phase, and a piston and cylinder connected to the upper end of said tube for applying a pulsating pneumatic pressure to the surface of the liquid in said tube so that said surface rises and falls in said tube.

  18. Le choix de l'excellence

    CERN Document Server

    Collins, Jim

    2012-01-01

    Dix ans après le succès mondial de De la performance à l'excellence (Good to Great), Jim Collins et son associé Morten T. Hansen s'interrogent ici sur la nature de l excellence en période d incertitude. Pourquoi, dans un contexte chaotique, certaines entreprises sont florissantes et d autres non ? Comment, en ces temps troublés, réussir à diriger et vaincre l adversité pour dominer son marché ? La chance peut-elle sérieusement être envisagée comme un facteur de réussite ? À l issue d un programme de recherche ambitieux et rigoureux qui a duré neuf ans, les auteurs exposent dans cet ouvrage les nouveaux principes pour bâtir une entreprise réellement excellente. Leurs conclusions sont, comme toujours, étonnantes. Ils soulignent notamment que la course à l innovation n est pas toujours la meilleure voie à suivre, que discipline et créativité peuvent aller de concert et que malgré le changement permanent, les meilleures décisions sont rarement prises dans l urgence. Quant aux leaders, on...

  19. Discrimination against Women as a Subtext of Excellence.

    Science.gov (United States)

    Watson, Scott B.

    1993-01-01

    Pursuing excellence in sport discriminates against women. Alongside the primary texts of the glories of excellence runs a subtext of inequality and discrimination. The paper traces the idea of sport as a quest for excellence through various interpretations of the meaning of sport, discussing excellence as a socially constructed concept. (SM)

  20. John Walkenbach's Favorite Excel 2010 Tips and Tricks

    CERN Document Server

    Walkenbach, John

    2010-01-01

    Build robust Excel 2010 apps quickly and efficiently. Known as "Mr. Spreadsheet," John Walkenbach's name is synonymous with excellence in computer books that explain the complexities of various topics. With this collection of favorite Excel tips and tricks, you get a unique look at ways to make Excel 2010 more efficient than you ever imagined. Packed with easy-to-understand advice regarding all aspects of Excel, this book shares improved ways of speeding up application development with Excel and maximizing the power of Excel to create robust applications.: Addresses the extensive cha

  1. Simplifying CEA through Excel, VBA, and Subeq

    Science.gov (United States)

    Foster, Ryan

    2004-01-01

    Many people use compound equilibrium programs for very different reasons, varying from refrigerators to light bulbs to rockets. A commonly used equilibrium program is CEA. CEA can take various inputs such as pressure, temperature, and volume along with numerous reactants and run them through equilibrium equations to obtain valuable output information, including products formed and their relative amounts. A little over a year ago, Bonnie McBride created the program subeq with the goal to simplify the calling of CEA. Subeq was also designed to be called by other programs, including Excel, through the use of Visual Basic for Applications (VBA). The largest advantage of using Excel is that it allows the user to input the information in a colorful and user-friendly environment while allowing VBA to run subeq, which is in the form of a FORTRAN DLL (Dynamic Link Library). Calling subeq in this form makes it much faster than if it were converted to VBA. Since subeq requires such large lists of reactant and product names, all of which can't be passed in as an array, subeq had to be changed to accept very long strings of reactants and products. To pass this string and adjust the transfer of input and output parameters, the subeq DLL had to be changed. One program that does this is Compaq Visual FORTRAN, which allows DLLs to be edited, debugged, and compiled. Compaq Visual FORTRAN uses FORTRAN 90/95, which has additional features to that of FORTRAN 77. My goals this summer include finishing up the excel spreadsheet of subeq, which I started last summer, and putting it on the Internet so that others can use it without having to download my spreadsheet. To finish up the spreadsheet I will need to work on debugging current options and problems. I will also work on making it as robust as possible, so that all errors that may arise will be clearly communicated to the user. New features will be added old ones will be changed as I receive comments from people using the spreadsheet

  2. Excellence in the knowledge-based economy: from scientific to research excellence

    DEFF Research Database (Denmark)

    Sørensen, Mads P.; Bloch, Carter Walter; Young, Mitchell

    2016-01-01

    In 2013, the European Union (EU) unveiled its new ‘Composite Indicator for Scientific and Technological Research Excellence’. This is not an isolated occurrence; policy-based interest in excellence is growing all over the world. The heightened focus on excellence and, in particular, attempts....... This change is evidenced by the ‘Composite Indicator for Scientific and Technological Research Excellence’, its rationale and its components....... to define it through quantitative indicators can have important implications for research policy and for the conduct of research itself. This paper examines how the EU's understanding of excellence has evolved in recent years, from the presentation of the Lisbon strategy in 2000 to the current Europe 2020...

  3. Explorations in the Meanings of Excellence and Its Importance for Counselors: The Culture of Excellence in the United States

    Science.gov (United States)

    Stewart, Alan E.

    2010-01-01

    Contemporary narratives of excellence embody the competitive striving and achievement themes underlying the idea of American exceptionalism. The author examines excellence through Aristotle's (trans. 2002) "Nicomachean Ethics". An overemphasis on winning or excelling can undermine general human excellence and harm well-being. Counselors are…

  4. Nematic Liquid-Crystal Colloids.

    Science.gov (United States)

    Muševič, Igor

    2017-12-25

    This article provides a concise review of a new state of colloidal matter called nematic liquid-crystal colloids. These colloids are obtained by dispersing microparticles of different shapes in a nematic liquid crystal that acts as a solvent for the dispersed particles. The microparticles induce a local deformation of the liquid crystal, which then generates topological defects and long-range forces between the neighboring particles. The colloidal forces in nematic colloids are much stronger than the forces in ordinary colloids in isotropic solvents, exceeding thousands of k B T per micrometer-sized particle. Of special interest are the topological defects in nematic colloids, which appear in many fascinating forms, such as singular points, closed loops, multitudes of interlinked and knotted loops or soliton-like structures. The richness of the topological phenomena and the possibility to design and control topological defects with laser tweezers make colloids in nematic liquid crystals an excellent playground for testing the basic theorems of topology.

  5. A national neurological excellence centers network.

    Science.gov (United States)

    Pazzi, S; Cristiani, P; Cavallini, A

    1998-02-01

    The most relevant problems related to the management of neurological disorders are (i) the frequent hospitalization in nonspecialist departments, with the need for neurological consultation, and (ii) the frequent requests of GPs for highly specialized investigations that are very expensive and of little value in arriving at a correct diagnosis. In 1996, the Consorzio di Bioingegneria e Informatica Medica in Italy realized the CISNet project (in collaboration with the Consorzio Istituti Scientifici Neuroscienze e Tecnologie Biomediche and funded by the Centro Studi of the National Public Health Council) for the implementation of a national neurological excellence centers network (CISNet). In the CISNet project, neurologists will be able to give on-line interactive consultation and off-line consulting services identifying correct diagnostic/therapeutic procedures, evaluating the need for both examination in specialist centers and admission to specialized centers, and identifying the most appropriate ones.

  6. Pension fund excellence creating value for stakeholders

    CERN Document Server

    Ambachtsheer, Keith P.

    1998-01-01

    Internationally recognized experts in the field introduce their "business excellence paradigm". In this book, two leading pension fund experts lay out a comprehensive plan for effective fund management. With the help of domestic and global case studies they critically assess current approaches to pension fund management and isolate what works and what doesn't using their unique critically acclaimed "run-it-like-a-business" model. Keith P. Ambachtsheer (Toronto, Canada) is principle at KPA Advisory Service, Inc., a pension fund management consulting firm. He runs The Ambachtsheer Letter and cofounded Cost Effective Measurement, Inc., which monitors the performance of 300 of the world's largest asset funds. D. Don Ezra (Toronto, Canada) is Director of European Consulting at Frank Russell Co. His previous books include The Struggle for Pension Fund Wealth.

  7. Achieving excellence on shift through teamwork

    International Nuclear Information System (INIS)

    Newman, L.

    1988-01-01

    Anyone familiar with the nuclear industry realizes the importance of operators. Operators can achieve error-free plant operations, i.e., excellence on shift through teamwork. As a shift supervisor (senior reactor operator/shift technical advisor) the author went through the plant's first cycle of operations with no scrams and no equipment damaged by operator error, having since changed roles (and companies) to one of assessing plant operations. This change has provided the opportunity to see objectively the importance of operators working together and of the team building and teamwork that contribute to the shift's success. This paper uses examples to show the effectiveness of working together and outlines steps for building a group of operators into a team

  8. BREEAM Excellent: Business Value Vs Employee Morale

    Science.gov (United States)

    Turner, Nova; Arif, Mohammed

    2012-05-01

    BREEAM is gaining popularity in the UK. Similar green building standards have gained popularity worldwide. However, it is important that we analyse the actual value added to a business by having a BREEAM rated facility. It is also important to analyze the impact on employee performance of such a facility. This paper presents a case study of a BREEAM excellent rated building with impact on the morale and performance of the employees. The data for the paper was collected using semi-structured interviews of a group of employees who work at this facility located in Glasgow. The results suggest that it is important to highlight the tangible benefits and value added through the implementation of the BREEAM standard.

  9. Data analysis for physical scientists featuring Excel

    CERN Document Server

    Kirkup, Les

    2012-01-01

    The ability to summarise data, compare models and apply computer-based analysis tools are vital skills necessary for studying and working in the physical sciences. This textbook supports undergraduate students as they develop and enhance these skills. Introducing data analysis techniques, this textbook pays particular attention to the internationally recognised guidelines for calculating and expressing measurement uncertainty. This new edition has been revised to incorporate Excel® 2010. It also provides a practical approach to fitting models to data using non-linear least squares, a powerful technique which can be applied to many types of model. Worked examples using actual experimental data help students understand how the calculations apply to real situations. Over 200 in-text exercises and end-of-chapter problems give students the opportunity to use the techniques themselves and gain confidence in applying them. Answers to the exercises and problems are given at the end of the book.

  10. Guaranteeing CERN’s excellence: consolidate experience

    CERN Multimedia

    Staff Association

    2014-01-01

    For its missions CERN requires staff with solid experience in all its domains of activity The Organization has several missions: fundamental research, technical developments and innovation, training the several hundreds of associates, fellows and students, while at the same time taking care of more than 10000 users. In order to guarantee excellence in all of these areas, CERN has to put in place an efficient personnel policy. Such a policy must allow the Organization to recruit collaborators with the highest competence from all Member States, and to keep and motivate them during their entire professional career. But, more importantly, the Organization has to be able to count on a stable workforce. It needs staff with experience gained over a long period in the fields of accelerators, detectors, and operating procedures, if it is to fulfil successfully its important mission of training and knowledge transfer, which is very much appreciated by our Member states, since it highlights a visible return on invest...

  11. Business excellence journey in countries in transition

    Directory of Open Access Journals (Sweden)

    Pavel Castka

    2001-01-01

    Full Text Available This paper describes the journey toward business excellence regarding the influence of the contemporary global environment, as well as the specifics of the environment in countries in transition (the environment in the Czech Republic is taken as a representative model. Closer focus is given on problems connected with productivity, effectivity, innovation, quality and certification, use of IT/IS and on problems with participation of employees. The abovementioned characteristics make up the goals of a change to a process-oriented company. In regard of business downturn in many companies in the post-communist environment, these goals are achievable by radical change using the ideas of Business Process Reengineering (BPR and the process-oriented model described at the end of this paper.

  12. Excel spreadsheet in teaching numerical methods

    Science.gov (United States)

    Djamila, Harimi

    2017-09-01

    One of the important objectives in teaching numerical methods for undergraduates’ students is to bring into the comprehension of numerical methods algorithms. Although, manual calculation is important in understanding the procedure, it is time consuming and prone to error. This is specifically the case when considering the iteration procedure used in many numerical methods. Currently, many commercial programs are useful in teaching numerical methods such as Matlab, Maple, and Mathematica. These are usually not user-friendly by the uninitiated. Excel spreadsheet offers an initial level of programming, which it can be used either in or off campus. The students will not be distracted with writing codes. It must be emphasized that general commercial software is required to be introduced later to more elaborated questions. This article aims to report on a teaching numerical methods strategy for undergraduates engineering programs. It is directed to students, lecturers and researchers in engineering field.

  13. Simple expression for the dependence of the nanodrop contact angle on liquid-solid interactions and temperature

    Science.gov (United States)

    Berim, Gersh O.; Ruckenstein, Eli

    2009-01-01

    The density distributions and contact angles of nanodrops on smooth solid surfaces are calculated on the basis of a nonlocal density functional theory in wide ranges of temperature and parameters of the Lennard-Jones potentials representing the fluid-fluid and fluid-solid interactions. A simple linear dependence of the contact angle on the fluid-solid energy parameter ɛfs was found for various temperatures, hard core fluid-solid parameters σfs, and average fluid density of the system. A simple expression is suggested which represents all the above results in a unified form that relates the contact angle θ to the parameters of the interaction potentials and temperature. The most intriguing feature was that for each considered σfs there is a value ɛfs0 of ɛfs for which the contact angle θ=θ0 can be considered independent of temperature and of σfs. It is shown that ɛfs=ɛfs0 divides the materials for which θ increases from those for which θ decreases with increasing temperature. The results obtained for the dependence of the contact angle on the parameters of the model are in qualitative agreement with known molecular dynamics results.

  14. Soluble, Exfoliated Two-Dimensional Nanosheets as Excellent Aqueous Lubricants.

    Science.gov (United States)

    Zhang, Wenling; Cao, Yanlin; Tian, Pengyi; Guo, Fei; Tian, Yu; Zheng, Wen; Ji, Xuqiang; Liu, Jingquan

    2016-11-30

    Dispersion in water of two-dimensional (2D) nanosheets is conducive to their practical applications in fundamental science communities due to their abundance, low cost, and ecofriendliness. However, it is difficult to achieve stable aqueous 2D material suspensions because of the intrinsic hydrophobic properties of the layered materials. Here, we report an effective and economic way of producing various 2D nanosheets (h-BN, MoS 2 , MoSe 2 , WS 2 , and graphene) as aqueous dispersions using carbon quantum dots (CQDs) as exfoliation agents and stabilizers. The dispersion was prepared through a liquid phase exfoliation. The as-synthesized stable 2D nanosheets based dispersions were characterized by UV-vis, HRTEM, AFM, Raman, XPS, and XRD. The solutions based on CQD decorated 2D nanosheets were utilized as aqueous lubricants, which realized a friction coefficient as low as 0.02 and even achieved a superlubricity under certain working conditions. The excellent lubricating properties were attributed to the synergetic effects of the 2D nanosheets and CQDs, such as good dispersion stability and easy-sliding interlayer structure. This work thus proposes a novel strategy for the design and preparation of high-performance water based green lubricants.

  15. Subsidizing Liquidity

    DEFF Research Database (Denmark)

    Malinova, Katya; Park, Andreas

    2015-01-01

    Facing increased competition over the last decade, many stock exchanges changed their trading fees to maker-taker pricing, an incentive scheme that rewards liquidity suppliers and charges liquidity demanders. Using a change in trading fees on the Toronto Stock Exchange, we study whether and why t...

  16. Managing liquidity

    DEFF Research Database (Denmark)

    Pokutta, Sebastian; Schmaltz, Christian

    2011-01-01

    Large banking groups face the question of how to optimally allocate and generate liquidity: in a central liquidity hub or in many decentralized branches. We translate this question into a facility location problem under uncertainty. We show that volatility is the key driver behind (de...

  17. Five Points for Excellence: Opportunities To Excel--A Must for All Students.

    Science.gov (United States)

    Bliss, Robert E.

    1988-01-01

    Asserts that, in the quest for educational excellence, the highest quality opportunities must be provided for all students. Recommends looking at some of the European nations' educational systems for ideas about guidance methods that place students into appropriate educational programs. (CJH)

  18. Excel 2010 all-in-one for dummies

    CERN Document Server

    Harvey, Greg

    2010-01-01

    A comprehensive, up-to-date, user-friendly guide to Excel 2010 Excel is the standard for spreadsheet applications and is used worldwide, but it's not always user-friendly. That makes it a perfect For Dummies topic, and this handy all-in-one guide covers all the essentials, the new features, how to analyze data with Excel, and much more. Eight minibooks address Excel basics, worksheet design, formulas and functions, worksheet collaboration and review, charts and graphics, data management, data analysis, and Excel and VBA.Excel is the leading spreadsheet/data analysis s

  19. Pramana – Journal of Physics | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    We have carried out Monte Carlo simulations in Gibbs ensemble for two-and three-dimensional double Yukawa fluid. We have compared liquid–vapour equilibrium curve with that of Lennard-Jones, when parameters occurring in double Yukawa potential are chosen to fit Lennard-Jones potential. The results are in good ...

  20. Equation of state of matter irradiated by short laser pulse and geometry of spalled cupola

    Science.gov (United States)

    Petrov, Yu. V.; Zhakhovskii, V. V.; Inogamov, N. A.; Ashitkov, S. I.; Khokhlov, V. A.; Upadhyay, A. K.; Agranat, M. B.; Anisimov, S. I.; Nishihara, K.; Rethfeld, B.; Urbassek, H. M.

    2008-05-01

    The motion of both Lennard-Jones solids and metals induced by ultrashort laser irradiation near the ablation threshold is investigated by molecular dynamics simulation. The universality of the ablation threshold fluence with respect to the cohesion energy of solids irradiated by femtosecond laser pulses is demonstrated for Lennard-Jones solid and metals simulated by many-body EAM potentials.

  1. Perturbation theory calculations of model pair potential systems

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Jianwu [Iowa State Univ., Ames, IA (United States)

    2016-01-01

    Helmholtz free energy is one of the most important thermodynamic properties for condensed matter systems. It is closely related to other thermodynamic properties such as chemical potential and compressibility. It is also the starting point for studies of interfacial properties and phase coexistence if free energies of different phases can be obtained. In this thesis, we will use an approach based on the Weeks-Chandler-Anderson (WCA) perturbation theory to calculate the free energy of both solid and liquid phases of Lennard-Jones pair potential systems and the free energy of liquid states of Yukawa pair potentials. Our results indicate that the perturbation theory provides an accurate approach to the free energy calculations of liquid and solid phases based upon comparisons with results from molecular dynamics (MD) and Monte Carlo (MC) simulations.

  2. Properties of a soft-core model of methanol: An integral equation theory and computer simulation study

    Science.gov (United States)

    Huš, Matej; Munaò, Gianmarco; Urbic, Tomaz

    2014-01-01

    Thermodynamic and structural properties of a coarse-grained model of methanol are examined by Monte Carlo simulations and reference interaction site model (RISM) integral equation theory. Methanol particles are described as dimers formed from an apolar Lennard-Jones sphere, mimicking the methyl group, and a sphere with a core-softened potential as the hydroxyl group. Different closure approximations of the RISM theory are compared and discussed. The liquid structure of methanol is investigated by calculating site-site radial distribution functions and static structure factors for a wide range of temperatures and densities. Results obtained show a good agreement between RISM and Monte Carlo simulations. The phase behavior of methanol is investigated by employing different thermodynamic routes for the calculation of the RISM free energy, drawing gas-liquid coexistence curves that match the simulation data. Preliminary indications for a putative second critical point between two different liquid phases of methanol are also discussed. PMID:25362323

  3. Beyond accreditation: excellence in medical education.

    Science.gov (United States)

    Ahn, Eusang; Ahn, Ducksun

    2014-01-01

    Medical school accreditation is a relatively new phenomenon in Korea. The development of an accreditation body and standards for a two-tiered "Must" and "Should" system in 1997 eventually led to the implementation of a third "Excellence" level of attainment. These standards were conceived out of a desire to be able to first recognize and promote outstanding performance of medical schools, second to provide role models in medical education, and furthermore to preview the third level as potential components of the pre-existing second level for the next accreditation cycle. It is a quality-assurance mechanism that, while not required for accreditation itself, pushes medical schools to go beyond the traditional requirements of mere pass-or-fail accreditation adequacy, and encourages schools to deliver an unprecedented level of medical education. The Association for Medical Education in Europe developed its own third-tier system of evaluation under the ASPIRE project, with many similar goals. Due to its advanced nature and global scope, the Korean accreditation body has decided to implement the ASPIRE system in Korea as well.

  4. CERN, a laboratory of social excellence

    CERN Multimedia

    Staff Association

    2012-01-01

    The HR 2012 Forum, where Human Resources (HR) professionals meet and present innovative services and tools in the HR sector, was held on 3rd and 4th October at Palexpo, Geneva. CERN won the 3rd HR Innovation Award for the Long-Term Saved Leave Scheme (LTSLS) for its novelty and innovation. The award was presented to Jean-Marc Saint Viteux, Deputy-Head of HR Department. This is excellent news for our Organization. One can say that the Long-Term Saved Leave Scheme (LTSLS) originated from proposals by the Staff Association in 1996, based on general considerations on a framework for flexible working time arrangements. This article recalls the history of our work on this topic, which resulted in the implementation of PRP and various variants of a saved leave scheme. In a future issue of Echo, we will come back on other elements of CERN's social policy that we would like to improve upon to ensure a better work-life balance.  Indeed, a good employer must offer a working environment that allows an...

  5. Pengembangan Modul Pembelajaran Pengolah Lembar Kerja Excel Berbasis Multimedia [Developing an Excel Spreadsheet Multimedia Learning Module

    Directory of Open Access Journals (Sweden)

    Yanuard Putro Dwikristanto

    2018-01-01

    Full Text Available Competence in the use of Information and Communication Technology (ICT has become a part that is needed to be mastered by prospective student-teachers. Students are expected to use ICT appropriately in education. The problem that often happens is that many students have difficulty working on tasks outside the classroom, especially when Microsoft Excel. Many students appear to understand and look like they are able follow guided practice in class, but outside of class they are confused and often forget the instructions given by lecturers. One solution for dealing with these problems is to provide learners with a multimedia module for learning how to create and use spreadsheets. It is hoped that this module will help students to solve their learning difficulties in ICT courses including those with different learning styles. The purpose of this research is to evaluate the usefulness of this multimedia module. The development of this module was done by using the ASSURE model which consists of six stages: (1 analyze the learners; (2 state objectives; (3 select appropriate methods, media, and materials; (4 utilize materials; (5 require learners’ participation; and (6 evaluate and revise. The results of the questionnaire indicate that candidate teachers tend to be stronger in learning through Visual-Auditory ways. In addition, student mastery of the Excel Sheet processing program has the lowest value of Word and PowerPoint programs. The design of this learning module will be made by taking into account the Visual-Auditory aspects of the Microsoft Excel topic. This learning module will be developed with an interactive design using the PowerPoint 2016 program.  BAHASA INDONESIA ABSTRAK: Kompetensi penggunaan Teknologi Informasi dan Komunikasi (TIK menjadi bagian yang perlu dikuasai oleh mahasiswa calon guru. Mahasiswa diharapkan dapat menggunakan TIK secara tepat dalam dunia pendidikan. Permasalahan yang sering terjadi adalah banyak mahasiswa yang

  6. Metastable liquids

    CERN Document Server

    Balibar, S

    2003-01-01

    How far can one supercool a liquid before it crystallizes? How much can one stretch it before cavitation occurs? In order to answer such questions, we have studied liquid helium, a model system. In this review, we show the limitations of the elementary 'standard nucleation theory'. We then show that the existence of 'spinodal' limits needs to be considered in the framework of 'density functional' methods. We also briefly consider the possibility of nucleation by quantum tunnelling. The main emphasis is on cavitation and crystallization in liquid helium, but we also mention several connections with more classical systems, in particular water.

  7. Proposing an Environmental Excellence Self-Assessment Model

    DEFF Research Database (Denmark)

    Meulengracht Jensen, Peter; Johansen, John; Wæhrens, Brian Vejrum

    2013-01-01

    This paper presents an Environmental Excellence Self-Assessment (EEA) model based on the structure of the European Foundation of Quality Management Business Excellence Framework. Four theoretical scenarios for deploying the model are presented as well as managerial implications, suggesting...

  8. Applications of ionic liquids in biphasic separation: Aqueous biphasic systems and liquid-liquid equilibria.

    Science.gov (United States)

    Shukla, Shashi Kant; Pandey, Shubha; Pandey, Siddharth

    2017-10-10

    Ionic liquids (ILs) have been receiving much attention in many fields of analytical chemistry because of their various interesting properties which distinguish them from volatile organic compounds. They offer both directional and non-directional forces towards a solute molecule and therefore act as excellent solvents for a wide range of polar and non-polar compounds. Because of the presence of various possible interactions, ILs easily undergo biphasic separation with water and other less polar/non-polar organic solvents. Their ability to create biphasic splitting makes them a promising candidate for liquid-liquid separation processes, such as aqueous biphasic systems and liquid-liquid equilibria. Various aspects of ILs in these separation methods are discussed in view of the origin of physical forces responsible for the biphasic interactions, the effect of structural components, temperature, pressure, pH and additives. The specific advantages of using ILs in aqueous biphasic systems and liquid-liquid equilibria in binary and ternary systems are discussed with a view to defining their future role in separation processes by giving major emphasis on developing non-toxic ILs with physical and solution properties tailored to the needs of specific sample preparation techniques. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Governance of Excellence Criteria Based on EFQM Model

    OpenAIRE

    Mehdi Abzari; Arash Shahin; Majid Mohammad Shafiee

    2012-01-01

    In progressing towards excellence, many barriers and problems appear which reveal the importance of self-assessment. One of the popular models of self-assessment is the excellence model of EFQM. In this study, the attitude of managers and personnel towards excellence criteria has been examined in order to measure the extent of excellence criteria governance. The main hypothesis of this research is: “there is a significant difference between the scores of current and desirable status of the ex...

  10. Overcoming Microsoft Excel's Weaknesses for Crop Model Building and Simulations

    Science.gov (United States)

    Sung, Christopher Teh Boon

    2011-01-01

    Using spreadsheets such as Microsoft Excel for building crop models and running simulations can be beneficial. Excel is easy to use, powerful, and versatile, and it requires the least proficiency in computer programming compared to other programming platforms. Excel, however, has several weaknesses: it does not directly support loops for iterative…

  11. Excellence: The Importance of Vision and Work Ethic

    Science.gov (United States)

    Hill, Roger B.

    2010-01-01

    In this paper, the author discusses the topic of excellence and shares key aspects of excellence that he has found to be true in his life's journey. He discusses two elements of excellence, namely (1) "vision"; and (2) "work ethic", and describes some characteristics of each element. Three aspects: (1) interpersonal skills; (2) initiative; and (3)…

  12. Attributes for Measuring Equity and Excellence in District Operation.

    Science.gov (United States)

    DeMoulin, Donald F.; Guyton, John W.

    In the quest for excellence, school districts have a variety of indicators or attributes available by which to gauge their progress. This model, used By the Equity and Excellence Research school districts in Mississippi, monitors achievement in relation to educational excellence. Team members established a list of attributes and various means of…

  13. [Tabular excel editor for analysis of aligned nucleotide sequences].

    Science.gov (United States)

    Demkin, V V

    2010-01-01

    Excel platform was used for transition of results of multiple aligned nucleotide sequences obtained using the BLAST network service to the form appropriate for visual analysis and editing. Two macros operators for MS Excel 2007 were constructed. The array of aligned sequences transformed into Excel table and processed using macros operators is more appropriate for analysis than initial html data.

  14. Essentials of Excel, Excel VBA, SAS and Minitab for statistical and financial analyses

    CERN Document Server

    Lee, Cheng-Few; Chang, Jow-Ran; Tai, Tzu

    2016-01-01

    This introductory textbook for business statistics teaches statistical analysis and research methods via business case studies and financial data using Excel, MINITAB, and SAS. Every chapter in this textbook engages the reader with data of individual stock, stock indices, options, and futures. One studies and uses statistics to learn how to study, analyze, and understand a data set of particular interest. Some of the more popular statistical programs that have been developed to use statistical and computational methods to analyze data sets are SAS, SPSS, and MINITAB. Of those, we look at MINITAB and SAS in this textbook. One of the main reasons to use MINITAB is that it is the easiest to use among the popular statistical programs. We look at SAS because it is the leading statistical package used in industry. We also utilize the much less costly and ubiquitous Microsoft Excel to do statistical analysis, as the benefits of Excel have become widely recognized in the academic world and its analytical capabilities...

  15. Liquid explosives

    CERN Document Server

    Liu, Jiping

    2015-01-01

    The book drawing on the author's nearly half a century of energetic materials research experience intends to systematically review the global researches on liquid explosives. The book focuses on the study of the conception, explosion mechanism, properties and preparation of liquid explosives. It provides a combination of theoretical knowledge and practical examples in a reader-friendly style. The book is likely to be interest of university researchers and graduate students in the fields of energetic materials, blasting engineering and mining.

  16. Excel 2013 all-in-one for dummies

    CERN Document Server

    Harvey, Greg

    2013-01-01

    The comprehensive reference, now completely up-to-date for Excel 2013! As the standard for spreadsheet applications, Excel is used worldwide - but it's not always user-friendly. However, in the hands of veteran bestselling author Greg Harvey, Excel gets a whole lot easier to understand! This handy all-in-one guide covers all the essentials, the new features, how to analyze data with Excel, and much more. The featured minibooks address Excel basics, worksheet design, formulas and functions, worksheet collaboration and review, charts and graphics, data management, data analysis, and

  17. Excel Programming Your Visual Blueprint for Creating Interactive Spreadsheets

    CERN Document Server

    Etheridge, Denise

    2010-01-01

    A great guide to Excel programming that is perfect for visual learners and takes you beyond Excel basics!. This book is the perfect reference for Excel users who want to delve deeper into the application to create powerful and dynamic programs. From creating macros to customizing dialog boxes, this step-by-step guide helps you get more out of Excel than you knew was possible. Each step has callouts so you can see exactly where the action takes place and this Web site offers tons of usable code and sample macros that you can put to use instantly.: Explains step-by-step how to automate Excel, th

  18. Academic excellence workshops in chemistry and physics

    Science.gov (United States)

    Mills, Susan Rose

    In the mid-1970's, Uri Treisman, at the University of California, Berkeley, developed an academic excellence workshop program that had important successes in increasing minority student achievement and persistence in calculus. The present dissertation research is an in-depth study of chemistry and physics workshops at the California State Polytechnic University, Pomona. Data for the first, longitudinal component of this study were obtained by tracking to Spring 1998 all workshop minority students, i.e., Latino, African American, and Native American workshop students, a random sample of non-workshop minority students, and a random sample of non-targeted students, i.e., Anglo and Asian students, enrolled in first-quarter General Chemistry or Physics during specific quarters of 1992 or 1993. Data for the second component were obtained by administering questionnaires, conducting interviews, and observing science students during Fall, 1996. Workshop participation was a significant predictor of first-quarter course grade for minority students in both chemistry and physics, while verbal and mathematics Scholastic Aptitude Test (SAT) scores were not significant predictors of beginning course grade for minority science students. The lack of predictive ability of the SAT and the importance of workshop participation in minority students' beginning science course performance are results with important implications for educators and students. In comparing pre-college achievement measures for workshop and non-targeted students, non-targeted students' mathematics SAT scores were significantly higher than chemistry and physics workshop students' scores. Nonetheless, workshop participation "leveled the field" as workshop and non-targeted students performed similarly in beginning science courses. Positive impacts of workshop participation on achievement, persistence, efficiency, social integration, and self-confidence support the continued and expanded funding of workshop programs

  19. SARNET: Severe accident research network of excellence

    International Nuclear Information System (INIS)

    Albiol, T.; Van Dorsselaere, J. P.; Chaumont, B.; Haste, T.; Journeau, Ch.; Meyer, L.; Sehgal, Bal Raj; Schwinges, Bernd; Beraha, D.; Annunziato, A.; Zeyen, R.

    2010-01-01

    Fifty-one organisations network in SARNET (Severe Accident Research Network of Excellence) their research capacities in order to resolve the most important pending issues for enhancing, with regard to Severe Accidents (SA), the safety of existing and future Nuclear Power Plants (NPPs). This project. co-funded by the European Commission (EC) under the 6. Framework Programme, has been defined in order to optimise the use of the available means and to constitute sustainable research groups in the European Union. SARNET tackles the fragmentation that may exist between the different national R and D programmes, in defining common research programmes and developing common computer tools and methodologies for safety assessment. SARNET comprises most of the organisations involved in SA research in Europe, plus Canada. To reach these objectives, all the organisations networked in SARNET contributed to a joint Programme of Activities, which consisted of: Implementation of an advanced communication tool for accessing all project information, fostering exchange of information, and managing documents; Harmonization and re-orientation of the research programmes, and definition of new ones; Analysis of the experimental results provided by research programmes in order to elaborate a common understanding of relevant phenomena; Development of the ASTEC code (integral computer code used to predict the NPP behaviour during a postulated SA), which capitalizes in terms of physical models the knowledge produced within SARNET; Development of Scientific Databases in which all the results of research programmes are stored in a common format (DATANET); Development of a common methodology for Probabilistic Safety Assessment of NPPs; Development of short courses and writing a textbook on Severe Accidents for students and researchers; Promotion of personnel mobility amongst various European organisations. This paper presents the major achievements after four and a half years of operation of the

  20. JCZS: An Intermolecular Potential Database for Performing Accurate Detonation and Expansion Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Baer, M.R.; Hobbs, M.L.; McGee, B.C.

    1998-11-03

    Exponential-13,6 (EXP-13,6) potential pammeters for 750 gases composed of 48 elements were determined and assembled in a database, referred to as the JCZS database, for use with the Jacobs Cowperthwaite Zwisler equation of state (JCZ3-EOS)~l) The EXP- 13,6 force constants were obtained by using literature values of Lennard-Jones (LJ) potential functions, by using corresponding states (CS) theory, by matching pure liquid shock Hugoniot data, and by using molecular volume to determine the approach radii with the well depth estimated from high-pressure isen- tropes. The JCZS database was used to accurately predict detonation velocity, pressure, and temperature for 50 dif- 3 Accurate predictions were also ferent explosives with initial densities ranging from 0.25 glcm3 to 1.97 g/cm . obtained for pure liquid shock Hugoniots, static properties of nitrogen, and gas detonations at high initial pressures.

  1. Cumulative distribution functions associated with bubble-nucleation processes in cavitation

    KAUST Repository

    Watanabe, Hiroshi

    2010-11-15

    Bubble-nucleation processes of a Lennard-Jones liquid are studied by molecular dynamics simulations. Waiting time, which is the lifetime of a superheated liquid, is determined for several system sizes, and the apparent finite-size effect of the nucleation rate is observed. From the cumulative distribution function of the nucleation events, the bubble-nucleation process is found to be not a simple Poisson process but a Poisson process with an additional relaxation time. The parameters of the exponential distribution associated with the process are determined by taking the relaxation time into account, and the apparent finite-size effect is removed. These results imply that the use of the arithmetic mean of the waiting time until a bubble grows to the critical size leads to an incorrect estimation of the nucleation rate. © 2010 The American Physical Society.

  2. Application of Statistical Thermodynamics in Refrigeration

    International Nuclear Information System (INIS)

    Avsec, J.; Marcic, M.

    1999-01-01

    The paper presents the mathematical model for computing the thermodynamical properties in the liquid, gas and two-phase domain by means of statistical thermodynamics. The paper features all important components (translation, rotation, internal rotation, vibration, intermolecular potential energy and influence of electron and nuclei excitation). To calculate the thermodynamic properties of real gases, we have developed the cluster theory, which yields better results than the virial equation. In case of real liquids, the Johnson-Zollweg-Gubbins model based on the modified Benedict-Webb-Rubin (BWR) equation was applied. The Lennard-Jones intermolecular potential was used. The analytical results are compared with the thermodynamical data and models obtained from classical thermodynamics, and they show relatively good agreement. (author)

  3. IDEOM: an Excel interface for analysis of LC-MS-based metabolomics data.

    Science.gov (United States)

    Creek, Darren J; Jankevics, Andris; Burgess, Karl E V; Breitling, Rainer; Barrett, Michael P

    2012-04-01

    The application of emerging metabolomics technologies to the comprehensive investigation of cellular biochemistry has been limited by bottlenecks in data processing, particularly noise filtering and metabolite identification. IDEOM provides a user-friendly data processing application that automates filtering and identification of metabolite peaks, paying particular attention to common sources of noise and false identifications generated by liquid chromatography-mass spectrometry (LC-MS) platforms. Building on advanced processing tools such as mzMatch and XCMS, it allows users to run a comprehensive pipeline for data analysis and visualization from a graphical user interface within Microsoft Excel, a familiar program for most biological scientists. IDEOM is provided free of charge at http://mzmatch.sourceforge.net/ideom.html, as a macro-enabled spreadsheet (.xlsb). Implementation requires Microsoft Excel (2007 or later). R is also required for full functionality. michael.barrett@glasgow.ac.uk Supplementary data are available at Bioinformatics online.

  4. Methods of liquid phase microextraction for the determination of cadmium in environmental samples.

    Science.gov (United States)

    Pires Santos, Analú; das Graças Andrade Korn, Maria; Azevedo Lemos, Valfredo

    2017-08-09

    Liquid phase microextraction (LPME) has been widely used in extraction and preconcentration systems as an excellent alternative to conventional liquid phase extraction. In this work, a critical review is presented on liquid phase microextraction techniques used in the determination of cadmium in environmental samples. LPME techniques are classified into three main groups: single-drop liquid phase microextraction (SDME), hollow fiber liquid phase microextraction (HF-LPME), and dispersive liquid-liquid microextraction (DLLME). Methods involving these liquid phase microextraction techniques are described, addressing advantages and disadvantages, samples, figures of merit, and trends.

  5. Modelización financiera con Excel

    Directory of Open Access Journals (Sweden)

    Lafuente Robledo, M.

    1998-01-01

    puramente didáctico facilita la comprensión y el estudio del alumno, el cual se tiene que centrar en los aspectos básicos de la asignatura, reduciéndose de forma muy importante la memorización de conceptos. · Permite determinar de manera rápida y exacta los distintos valores que sea necesario obtener y, consecuentemente, comparar entre distintas operaciones financieras planteadas al alumno de forma inmediata. · Operaciones con cálculos numéricos importantes, como la realización de cuadros de amortización de préstamos y empréstitos, también se pueden realizar con gran rapidez, y llevar a cabo un análisis de sensibilidad del mismo. · En general, permite resolver el problema hasta la solución final y extraer las conclusiones operativas, fase que en los cálculos manuales es muchas veces soslayada. Consecuentemente, facilita la detección de posibles inconsistencias y datos erróneos en los planteamientos y resultados. · La utilización de herramientas informáticas ayuda por otra parte a motivar a los alumnos como consecuencia del atractivo generalizado del soporte informático. No obstante, este aspecto no se puede generalizar a todos los alumnos, y además tiene un efecto que se diluye con el tiempo. A continuación, se desarrollan una serie de modelos de matemática financiera con hoja de cálculo con el objeto de ilustrar de forma clara y precisa como se pueden implementar dichos problemas financieros en Excel. Los tres primeros casos corresponden a la matemática financiera clásica y consideramos que deberían representar las aplicaciones informáticas mínimas de cualquier curso de esta disciplina en la Facultades y Escuelas Universitarias de Ciencias Empresariales.

  6. Ionic-Liquid-Tethered Nanoparticles: Hybrid Electrolytes

    KAUST Repository

    Moganty, Surya S.

    2010-10-22

    A new class of solventless electrolytes was created by tethering ionic liquids to hard inorganic ZrO2 nanostructures (see picture; NIM=nanoscale ionic material). These hybrid fluids exhibit exceptional redox stability windows, excellent thermal stability, good lithium transference numbers, long-term interfacial stability in the presence of a lithium anode and, when doped with lithium salt, reasonable ionic conductivities.

  7. On the accuracy of statistical procedures in Microsoft Excel 2010

    OpenAIRE

    Melard, Guy

    2014-01-01

    All previous versions of Microsoft Excel until Excel 2007 have been criticized by statisticians for several reasons, including the accuracy of statistical functions, the properties of the random number generator, the quality of statistical add-ins, the weakness of the Solver for nonlinear regression, and the data graphical representation. Until recently Microsoft did not make an attempt to fix all the errors in Excel and was still marketing a product that contained known errors. We provide an...

  8. Liquid Marbles

    KAUST Repository

    Khalil, Kareem

    2012-12-01

    Granulation, the process of formation of granules from a combination of base powders and binder liquids, has been a subject of research for almost 50 years, studied extensively for its vast applications, primarily to the pharmaceutical industry sector. The principal aim of granulation is to form granules comprised of the active pharmaceutical ingredients (API’s), which have more desirable handling and flowability properties than raw powders. It is also essential to ensure an even distribution of active ingredients within a tablet with the goal of achieving time‐controlled release of drugs. Due to the product‐specific nature of the industry, however, data is largely empirical [1]. For example, the raw powders used can vary in size by two orders of magnitude with narrow or broad size distributions. The physical properties of the binder liquids can also vary significantly depending on the powder properties and required granule size. Some significant progress has been made to better our understanding of the overall granulation process [1] and it is widely accepted that the initial nucleation / wetting stage, when the binder liquid first wets the powders, is key to the whole process. As such, many experimental studies have been conducted in attempt to elucidate the physics of this first stage [1], with two main mechanisms being observed – classified by Ivenson [1] as the “Traditional description” and the “Modern Approach”. See Figure 1 for a graphical definition of these two mechanisms. Recent studies have focused on the latter approach [1] and a new, exciting development in this field is the Liquid Marble. This interesting formation occurs when a liquid droplet interacts with a hydrophobic (or superhydrophobic) powder. The droplet can become encased in the powder, which essentially provides a protective “shell” or “jacket” for the liquid inside [2]. The liquid inside is then isolated from contact with other solids or liquids and has some

  9. Excel 2003 all-in-one desk reference for dummies

    CERN Document Server

    Harvey, Greg

    2013-01-01

    When you think of number-crunching and spreadsheets, you think of Excel, right? After Word, it's the most popular program in the Microsoft Office suite. But if technical jargon isn't your first language, you may have found Excel just a teeny bit frustrating. It can be really hard to pick your way through the many features and make Excel do what you need for it to do. Once you know how, you can use Excel to Create fill-in-the-blank forms Prepare expense reports and invoices Manage all sorts of data Keep sales and inventory records Analyze financial data and create forecasts Present informati

  10. Head First Excel A learner's guide to spreadsheets

    CERN Document Server

    Milton, Michael

    2010-01-01

    Do you use Excel for simple lists, but get confused and frustrated when it comes to actually doing something useful with all that data? Stop tearing your hair out: Head First Excel helps you painlessly move from spreadsheet dabbler to savvy user. Whether you're completely new to Excel or an experienced user looking to make the program work better for you, this book will help you incorporate Excel into every aspect of your workflow, from a scratch pad for data-based brainstorming to exploratory analysis with PivotTables, optimizing outcomes with Goal Seek, and presenting your conclusions wit

  11. Teaching excellence in nursing education: a caring framework.

    Science.gov (United States)

    Sawatzky, Jo-Ann V; Enns, Carol L; Ashcroft, Terri J; Davis, Penny L; Harder, B Nicole

    2009-01-01

    Nursing education plays a central role in the ability to practice effectively. It follows that an optimally educated nursing workforce begets optimal patient care. A framework for excellence in nursing education could guide the development of novice educators, establish the basis for evaluating teaching excellence, and provide the impetus for research in this area. However, a review of the social sciences and nursing literature as well as a search for existing models for teaching excellence revealed an apparent dearth of evidence specific to excellence in nursing education. Therefore, we developed the Caring Framework for Excellence in Nursing Education. This framework evolved from a review of the generic constructs that exemplify teaching excellence: excellence in teaching practice, teaching scholarship, and teaching leadership. Nursing is grounded in the ethic of caring. Hence, caring establishes the foundation for this uniquely nursing framework. Because a teaching philosophy is intimately intertwined with one's nursing philosophy and the ethic of caring, it is also fundamental to the caring framework. Ideally, this framework will contribute to excellence in nursing education and as a consequence excellence in nursing practice and optimal patient care.

  12. Brewer, Maine Wastewater Treatment Plant Recognized for Excellence

    Science.gov (United States)

    The Brewer Water Pollution Control Facility was recently honored with a 2015 Regional Wastewater Treatment Plant Excellence Award by the US Environmental Protection Agency's New England regional office.

  13. Synthetic Organic Electrochemistry in Ionic Liquids: The Viscosity Question

    Directory of Open Access Journals (Sweden)

    Scott T. Handy

    2011-07-01

    Full Text Available Ionic liquids are obvious candidates for use in electrochemical applications due to their ionic character. Nevertheless, relatively little has been done to explore their application in electrosynthesis. We have studied the Shono oxidation of arylamines and carbamates using ionic liquids as recyclable solvents and have noted that the viscosity of the medium is a major problem, although with the addition of sufficient co-solvent, good results and excellent recovery and recycling of the ionic liquid can be achieved.

  14. Temperature anisotropy at equilibrium reveals nonlocal entropic contributions to interfacial properties

    Science.gov (United States)

    Wilhelmsen, Øivind; Trinh, Thuat T.; Lervik, Anders

    2018-01-01

    Density gradient theory for fluids has played a key role in the study of interfacial phenomena for a century. In this work, we revisit its fundamentals by examining the vapor-liquid interface of argon, represented by the cut and shifted Lennard-Jones fluid. The starting point has traditionally been a Helmholtz energy functional using mass densities as arguments. By using rather the internal energy as starting point and including the entropy density as an additional argument, following thereby the phenomenological approach from classical thermodynamics, the extended theory suggests that the configurational part of the temperature has different contributions from the parallel and perpendicular directions at the interface, even at equilibrium. We find a similar anisotropy by examining the configurational temperature in molecular dynamics simulations and obtain a qualitative agreement between theory and simulations. The extended theory shows that the temperature anisotropy originates in nonlocal entropic contributions, which are currently missing from the classical theory. The nonlocal entropic contributions discussed in this work are likely to play a role in the description of both equilibrium and nonequilibrium properties of interfaces. At equilibrium, they influence the temperature- and curvature-dependence of the surface tension. Across the vapor-liquid interface of the Lennard Jones fluid, we find that the maximum in the temperature anisotropy coincides precisely with the maximum in the thermal resistivity relative to the equimolar surface, where the integral of the thermal resistivity gives the Kapitza resistance. This links the temperature anisotropy at equilibrium to the Kapitza resistance of the vapor-liquid interface at nonequilibrium.

  15. X-factor for innovation: identifying future excellent professionals

    NARCIS (Netherlands)

    den Hertog, J.H.

    2016-01-01

    In this study we wanted to identify which type of individual is capable of achieving professional excellence. Our main question therefore read: which individual antecedents predict professional excellence? We chose to focus on personality traits and specifically on proactive personality - the

  16. Excel Template For Processing Examination Results For Higher

    African Journals Online (AJOL)

    with the examination results processing template. MATERIALS AND METHODS. The “IF” Function. The “IF” function is one of MS Excel's logical functions that evaluates a certain condition and returns the value specified if the condition is TRUE, and another value if the condition is. FALSE. The syntax for MS Excel IF is as ...

  17. An integrated service excellence model for military test and ...

    African Journals Online (AJOL)

    The purpose of this article is to introduce an Integrated Service Excellence Model (ISEM) for empowering the leadership core of the capital-intensive military test and evaluation facilities to provide strategic military test and evaluation services and to continuously improve service excellence by ensuring that all activities ...

  18. Excel in the Accounting Curriculum: Perceptions from Accounting Professors

    Science.gov (United States)

    Ramachandran Rackliffe, Usha; Ragland, Linda

    2016-01-01

    Public accounting firms emphasize the importance of accounting graduates being proficient in Excel. Since many accounting graduates often aspire to work in public accounting, a question arises as to whether there should be an emphasis on Excel in accounting education. The purpose of this paper is to specifically look at this issue by examining…

  19. Visual Processing in Generally Gifted and Mathematically Excelling Adolescents

    Science.gov (United States)

    Paz-Baruch, Nurit; Leikin, Roza; Leikin, Mark

    2016-01-01

    Little empirical data are available concerning the cognitive abilities of gifted individuals in general and especially those who excel in mathematics. We examined visual processing abilities distinguishing between general giftedness (G) and excellence in mathematics (EM). The research population consisted of 190 students from four groups of 10th-…

  20. The Roads of "Excellence" in Central and Eastern Europe

    Science.gov (United States)

    Antonowicz, Dominik; Kohoutek, Jan; Pinheiro, Rómulo; Hladchenko, Myroslava

    2017-01-01

    The aim of the article is to explore the impact of excellence as a powerful policy idea in the context of recent and contemporary developments in three selected Central and Eastern European countries, namely, the Czech Republic, Poland and Ukraine. More specifically, we explore how excellence as a "global script" was translated by policy…

  1. Improving the Pedagogy of Capital Structure Theory: An Excel Application

    Science.gov (United States)

    Baltazar, Ramon; Maybee, Bryan; Santos, Michael R.

    2012-01-01

    This paper uses Excel to enhance the pedagogy of capital structure theory for corporate finance instructors and students. We provide a lesson plan that utilizes Excel spreadsheets and graphs to develop understanding of the theory. The theory is introduced in three scenarios that utilize Modigliani & Miller's Propositions and…

  2. Automating Partial Period Bond Valuation with Excel's Day Counting Functions

    Science.gov (United States)

    Vicknair, David; Spruell, James

    2009-01-01

    An Excel model for calculating the actual price of bonds under a 30 day/month, 360 day/year day counting assumption by nesting the DAYS360 function within the PV function is developed. When programmed into an Excel spreadsheet, the model can accommodate annual and semiannual payment bonds sold on or between interest dates using six fundamental…

  3. Leadership Excellence in East and West: Reports from the Trenches

    NARCIS (Netherlands)

    Hofstede, G.J.; Dooley, R.M.

    2017-01-01

    This article shows that leadership excellence is not uniformly perceived in one multinational. This study was done in a company active mainly in the USA, Malaysia and Singapore, half the management population (414 managers) joined in 39 focus sessions to define leadership excellence. This provided

  4. Mapping Excellence in National Research Systems: The Case of Italy

    Science.gov (United States)

    Abramo, Giovanni; D'Angelo, Ciriaco Andrea; Di Costa, Flavia

    2009-01-01

    The study of "scientific excellence" is taking on increasing importance in the development of research policies in many nations. However, scientific excellence is difficult to define because of its multidimensional and highly complex character. This work contributes to the state of the art by exploring an effective, simple, and…

  5. Excel Spreadsheets for Algebra: Improving Mental Modeling for Problem Solving

    Science.gov (United States)

    Engerman, Jason; Rusek, Matthew; Clariana, Roy

    2014-01-01

    This experiment investigates the effectiveness of Excel spreadsheets in a high school algebra class. Students in the experiment group convincingly outperformed the control group on a post lesson assessment. The student responses, teacher observations involving Excel spreadsheet revealed that it operated as a mindtool, which formed the users'…

  6. Nonequilibrium thermodynamics of an interface

    Science.gov (United States)

    Schweizer, Marco; Öttinger, Hans Christian; Savin, Thierry

    2016-05-01

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the "dividing surface," as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular-dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a "thermometer," and it can be significantly different from the temperatures of the adjacent phases. Our findings lay foundations for nonequilibrium interfacial thermodynamics.

  7. Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model

    Science.gov (United States)

    Invernizzi, Michele; Valsson, Omar; Parrinello, Michele

    2017-03-01

    A powerful way to deal with a complex system is to build a coarse-grained model capable of catching its main physical features, while being computationally affordable. Inevitably, such coarse-grained models introduce a set of phenomenological parameters, which are often not easily deducible from the underlying atomistic system. We present a unique approach to the calculation of these parameters, based on the recently introduced variationally enhanced sampling method. It allows us to obtain the parameters from atomistic simulations, providing thus a direct connection between the microscopic and the mesoscopic scale. The coarse-grained model we consider is that of Ginzburg-Landau, valid around a second-order critical point. In particular, we use it to describe a Lennard-Jones fluid in the region close to the liquid-vapor critical point. The procedure is general and can be adapted to other coarse-grained models.

  8. A variational approach to nucleation simulation.

    Science.gov (United States)

    Piaggi, Pablo M; Valsson, Omar; Parrinello, Michele

    2016-12-22

    We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of this process impossible to study by ordinary molecular dynamics simulations. Therefore we use a recently developed enhanced sampling method [Valsson and Parrinello, Phys. Rev. Lett.113, 090601 (2014)] based on the variational determination of a bias potential. We differ from previous applications of this method in that the bias is constructed on the basis of the physical model provided by the classical theory of nucleation. We examine the technical problems associated with this approach. Our results are very satisfactory and will pave the way for calculating the nucleation rates in many systems.

  9. Extension of the JCZ product species database

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, M.L.; Baer, M.R.; McGee, B.C.

    1998-09-01

    A database has been created for use with the Jacobs-Cowperthwaite-Zwisler-3 equation-of-state (JCZ3-EOS) to determine thermochemical equilibrium states for energetic materials. The JCZ3-EOS uses the exponential 6 intermolecular potential function to describe interactions between molecules. Product species are characterized by r{sup *}, the radius of the minimum pair potential energy, and {var_epsilon}/{kappa}, the well depth energy normalized by Boltzmann`s constant. These parameters constitute the JCZS (S for Sandia) database describing 750 gases listed in the JANNAF tables and were obtained by using literature values of the Lennard-Jones potential, a corresponding states theory, pure liquid shock Hugoniot data, and fit values to an empirical EOS. Detonation velocities predicted with the JCZS database for a wide variety of explosives are in good agreement with data. Improved predictions of low density explosives is attributed to a better description of molecular interactions at intermediate pressures.

  10. Liquid helium

    CERN Document Server

    Atkins, K R

    1959-01-01

    Originally published in 1959 as part of the Cambridge Monographs on Physics series, this book addresses liquid helium from the dual perspectives of statistical mechanics and hydrodynamics. Atkins looks at both Helium Three and Helium Four, as well as the properties of a combination of the two isotopes. This book will be of value to anyone with an interest in the history of science and the study of one of the universe's most fundamental elements.

  11. Excellent Thinking and Its Position among EFL Learners

    Directory of Open Access Journals (Sweden)

    Gholamhossein Shahini

    2018-03-01

    Full Text Available The major goal of education, according to the educationalist Matthew Lipman (2003, is to culture students to become thoughtful by attaining excellent thinking power; i.e., critical, creative, and caring thinking ability. The purpose of this study was to examine the current status of excellent thinking among EFL students. Using accessible sampling, 41 EFL students at Shiraz University, Iran read two passages of various types and were asked to make a number of essay-type questions on each one. The results indicated that the majority of the questions were trivial reading comprehension ones with no sign of excellent thinking. The findings may imply that despite the significance of cultivating excellent thinking within students, no/scant attention is paid to this issue and EFL students have not still gained the necessary skills of excellent thinking.

  12. BUSINESS EXCELLENCE AS A CRUCIAL COMPONENT FOR ORGANIZATION COMPETITIVENESS

    Directory of Open Access Journals (Sweden)

    Zeljko Pozega

    2014-12-01

    Full Text Available Background: Business excellence represents one of the most valuable management means of achieving competitive advantage of organizations. Modern and global market demands new organizational approaches for the long-term improvement at all organization levels. Objectives: This paper is concerned with the level of business excellence in Sibenik-Knin County and the level of knowledge about the EFQM model. Moreover, this paper is concerned with the level of knowledge of the top management concerning the business excellence and quality principles. Methods/Approach: For the purpose of this paper, the research was conducted among organizations in Sibenik-Knin County. Results: The results showed that the organizations in Sibenik-Knin County lack the initiatives for the systematic approach and implementation of business excellence model, but poses the knowledge about the basic concepts of business excellence. Conclusions: The research had showed that the organizations believe that the ISO certification is sufficient for strengthening competitive advantage and organization success.

  13. The role of social media in clinical excellence.

    Science.gov (United States)

    Batt-Rawden, Samantha; Flickinger, Tabor; Weiner, John; Cheston, Christine; Chisolm, Margaret

    2014-07-01

    The provision of excellent patient care is a goal shared by all doctors. The role of social media (SM) in helping medical students and doctors achieve clinical excellence is unknown. Social media may help facilitate the achievement of clinical excellence This report aimed to identify examples of how SM may be used to help promote the achievement of clinical excellence in medical learners. Three of the authors previously conducted a systematic review of the published literature on SM use in undergraduate, graduate and continuing medical education. Two authors re-examined the 14 evaluative studies to identify any examples of SM use that may facilitate the achievement of clinical excellence and to consider whether there were any aspects of clinical excellence for which no studies had been performed, and, if so, whether SM was relevant to these domains. Each study touched on one or more of the following domains of clinical excellence: communication and interpersonal skills; professionalism and humanism; knowledge; diagnostic acumen; exhibiting a passion for patient care; a scholarly approach to clinical practice; and explicitly modelling expertise to medical trainees. No study addressed the role of SM to promote the skillful negotiation of the health care system, and in collaboration with investigators to advance science and discovery; however, additional evidence suggested that SM may play an adjunctive role in promoting the achievement of these aspects of clinical excellence. This report supports the hypothesis that SM may help facilitate the achievement of clinical excellence; however, further research is needed into the role of SM in promoting the achievement of clinical excellence. © 2014 John Wiley & Sons Ltd.

  14. A Tutorial on the Use of Excel 2010 and Excel for Mac 2011 for Conducting Delay-Discounting Analyses

    Science.gov (United States)

    Reed, Derek D.; Kaplan, Brent A.; Brewer, Adam T.

    2012-01-01

    In recent years, researchers and practitioners in the behavioral sciences have profited from a growing literature on delay discounting. The purpose of this article is to provide readers with a brief tutorial on how to use Microsoft Office Excel 2010 and Excel for Mac 2011 to analyze discounting data to yield parameters for both the hyperbolic…

  15. An optical fiber point liquid level sensor

    Science.gov (United States)

    Zhang, Wei; Gong, Ying; Ge, Junfeng; Hua, Bin; Zhang, Hongjie; Ye, Lin

    2015-10-01

    An optical fiber sensor to accurately judge the level of a point is presented in this paper. Three fibers are used in the sensor, one as the source to emit infrared light, and the others as the differential inputs to absorb the scattering of light. Adopting a differential structure of dual signal fibers helps removing the interference of external environment and the change of the intensity of the light source. When the sensor contacts the liquid, the emitted light will be scatted by the liquid so that the output voltage will have significant difference from it when the sensor is above the liquid. A 45 degree oblique end-face of fibers is not just used to reduce the adhesion of liquid but also can increase discrepancy between differential inputs due to different scattered light intensity at different position, and then enhance the sensitivity. Base on this point, the optical fiber point liquid level sensor is designed and its working performance is investigated by experiments. The experimental results indicated stability, accuracy and excellent performance in the use of this sensor to measure the status of liquid level. And the safety will be ensured for the characteristic of fiber and excellent electrical isolation.

  16. Excel2Genie: A Microsoft Excel application to improve the flexibility of the Genie-2000 Spectroscopic software.

    Science.gov (United States)

    Forgács, Attila; Balkay, László; Trón, Lajos; Raics, Péter

    2014-12-01

    Excel2Genie, a simple and user-friendly Microsoft Excel interface, has been developed to the Genie-2000 Spectroscopic Software of Canberra Industries. This Excel application can directly control Canberra Multichannel Analyzer (MCA), process the acquired data and visualize them. Combination of Genie-2000 with Excel2Genie results in remarkably increased flexibility and a possibility to carry out repetitive data acquisitions even with changing parameters and more sophisticated analysis. The developed software package comprises three worksheets: display parameters and results of data acquisition, data analysis and mathematical operations carried out on the measured gamma spectra. At the same time it also allows control of these processes. Excel2Genie is freely available to assist gamma spectrum measurements and data evaluation by the interested Canberra users. With access to the Visual Basic Application (VBA) source code of this application users are enabled to modify the developed interface according to their intentions. Copyright © 2014 Elsevier Ltd. All rights reserved.

  17. Chasing Perfection and Catching Excellence in Graduate Medical Education.

    Science.gov (United States)

    Andolsek, Kathryn M

    2015-09-01

    The author reflects on the chapter titled "Preserving Excellence in Residency Training and Medical Care" in Dr. Kenneth Ludmerer's book Let Me Heal: The Opportunity to Preserve Excellence in American Medicine. Rather than assuming that the status quo represents excellence, however, the author asserts that we must make an informed judgment regarding the quality of graduate medical education (GME) by applying an evidence-based approach, carefully measuring performance against specific criteria. But what are the right criteria to judge excellence in GME? The author posits that the first criterion for excellence is the foundational concept identified by the Josiah Macy Jr. Foundation, that of accountability to the public. The author argues that for GME to be truly excellent it must produce a workforce "of sufficient size, specialty mix, and skill" needed to serve the public good. For GME to be truly excellent it must produce the right composition (reflecting the population it serves), use the right pedagogy, and be embedded within the right clinical learning environment. Implementation of competency-based education must be bolder and accelerated. The process of culling out service from education in GME must be more honest, not because all service cannot in some ways be educational but because it is simply too expensive to squander a single minute of time in training. Finally, the epidemic of burnout must be addressed urgently and innovatively.

  18. Excellence in medical education – Can it be assessed?

    Directory of Open Access Journals (Sweden)

    Ronald M. Harden

    2018-01-01

    Full Text Available I. SUMMARY The ASPIRE-to-Excellence Initiative was established in 2013 to provide a mechanism where Excellence in teaching in a medical school received international recognition. Excellence was recognised in one or more of the following areas – Student Assessment, Student Engagement with the curriculum, Social Accountability of the medical school, Faculty Development and Simulation. Dental and Veterinary schools were included in the programme in 2015. To date, 23 schools from 12 countries around the world have received an ASPIRE award in one or more of the areas.

  19. The computerized OMAHA system in microsoft office excel.

    Science.gov (United States)

    Lai, Xiaobin; Wong, Frances K Y; Zhang, Peiqiang; Leung, Carenx W Y; Lee, Lai H; Wong, Jessica S Y; Lo, Yim F; Ching, Shirley S Y

    2014-01-01

    The OMAHA System was adopted as the documentation system in an interventional study. To systematically record client care and facilitate data analysis, two Office Excel files were developed. The first Excel file (File A) was designed to record problems, care procedure, and outcomes for individual clients according to the OMAHA System. It was used by the intervention nurses in the study. The second Excel file (File B) was the summary of all clients that had been automatically extracted from File A. Data in File B can be analyzed directly in Excel or imported in PASW for further analysis. Both files have four parts to record basic information and the three parts of the OMAHA System. The computerized OMAHA System simplified the documentation procedure and facilitated the management and analysis of data.

  20. Developing versus developed companies in Business Excellence initiatives

    DEFF Research Database (Denmark)

    Haffer, Rafal; Kristensen, Kai

    2008-01-01

    The paper reports the advance of Polish companies in Business Excellence initiatives. It indicates how these activities influence their performance. EFQM Excellence Model indicators are used as the evaluation criteria for the study. The performance variable is introduced to ensure the calculation...... of correlations between EFQM model indicators and performance results. The data are next estimated as a structural equation model by partial least squares using SmartPLS software (Ringle et al., 2005). That estimation is conducted on the model of the Danish Business Excellence Index methodology (Kristensen et al...... results from the Business Excellence Model as a proxy for actual financial results in Poland. Data and results from a similar study done in Denmark are also described; thus, a comparison between developing Polish companies and developed Danish ones is included. Poland and Denmark are used as cases of...

  1. The Role of Libraries in the Search for Educational Excellence.

    Science.gov (United States)

    Breivik, Patricia Senn

    1987-01-01

    Discusses ways in which libraries can make a major contribution to the search for educational excellence and urges librarians to make a concerted effort to capture the attention of educational leaders. Four references are listed. (MES)

  2. Center of Cancer Nanotechnology Excellence for Translational Diagnostics

    Science.gov (United States)

    The Center of Cancer Nanotechnology Excellence for Translational Diagnostics, which forms the third cycle CCNE Program at Stanford University, is a consortium that has three highly synchronized Projects and three Cores.

  3. Excel Computational Design Tool: Multifunctional Structure-Battery Materials

    National Research Council Canada - National Science Library

    Thomas, James

    2003-01-01

    .... SBDT is implemented in Excel spreadsheet form and is capable of analyzing composite designs with several cross-section geometries including circular-annular rectangular-annular, arbitrary-box, and multilayers...

  4. CERN visit of His Excellency Mr.Kinga Singye / Bhutan

    CERN Multimedia

    Hoch, Michael

    2016-01-01

    CERN visit of His Excellency Mr Kinga Singye Ambassador Extraordinary and Plenipotentiary Permanent Representative of the Kingdom of Bhutan to the United Nations Office and other international organisations in Geneva

  5. Creating single-subject design graphs in Microsoft Excel 2007.

    Science.gov (United States)

    Dixon, Mark R; Jackson, James W; Small, Stacey L; Horner-King, Mollie J; Lik, Nicholas Mui Ker; Garcia, Yors; Rosales, Rocio

    2009-01-01

    Over 10 years have passed since the publication of Carr and Burkholder's (1998) technical article on how to construct single-subject graphs using Microsoft Excel. Over the course of the past decade, the Excel program has undergone a series of revisions that make the Carr and Burkholder paper somewhat difficult to follow with newer versions. The present article provides task analyses for constructing various types of commonly used single-subject design graphs in Microsoft Excel 2007. The task analyses were evaluated using a between-subjects design that compared the graphing skills of 22 behavior-analytic graduate students using Excel 2007 and either the Carr and Burkholder or newly developed task analyses. Results indicate that the new task analyses yielded more accurate and faster graph construction than the Carr and Burkholder instructions.

  6. EPA Recognizes Excellence and Innovation in Clean Water Infrastructure

    Science.gov (United States)

    Today, the U.S. Environmental Protection Agency recognized 28 clean water infrastructure projects for excellence & innovation within the Clean Water State Revolving Fund (CWSRF) program. Honored projects include large wastewater infrastructure projects.

  7. Excel-based scheduling for reallocation of nursing staff.

    Science.gov (United States)

    2016-10-19

    Outi Annelli Tuominen and colleagues write in Nursing Management about the use of an Excel-based scheduling system for reallocation of nursing staff, which was trialled on ward managers and assistant ward managers.

  8. Nematic Liquid-Crystal Colloids

    Science.gov (United States)

    Muševič, Igor

    2017-01-01

    This article provides a concise review of a new state of colloidal matter called nematic liquid-crystal colloids. These colloids are obtained by dispersing microparticles of different shapes in a nematic liquid crystal that acts as a solvent for the dispersed particles. The microparticles induce a local deformation of the liquid crystal, which then generates topological defects and long-range forces between the neighboring particles. The colloidal forces in nematic colloids are much stronger than the forces in ordinary colloids in isotropic solvents, exceeding thousands of kBT per micrometer-sized particle. Of special interest are the topological defects in nematic colloids, which appear in many fascinating forms, such as singular points, closed loops, multitudes of interlinked and knotted loops or soliton-like structures. The richness of the topological phenomena and the possibility to design and control topological defects with laser tweezers make colloids in nematic liquid crystals an excellent playground for testing the basic theorems of topology. PMID:29295574

  9. Nematic Liquid-Crystal Colloids

    Directory of Open Access Journals (Sweden)

    Igor Muševič

    2017-12-01

    Full Text Available This article provides a concise review of a new state of colloidal matter called nematic liquid-crystal colloids. These colloids are obtained by dispersing microparticles of different shapes in a nematic liquid crystal that acts as a solvent for the dispersed particles. The microparticles induce a local deformation of the liquid crystal, which then generates topological defects and long-range forces between the neighboring particles. The colloidal forces in nematic colloids are much stronger than the forces in ordinary colloids in isotropic solvents, exceeding thousands of kBT per micrometer-sized particle. Of special interest are the topological defects in nematic colloids, which appear in many fascinating forms, such as singular points, closed loops, multitudes of interlinked and knotted loops or soliton-like structures. The richness of the topological phenomena and the possibility to design and control topological defects with laser tweezers make colloids in nematic liquid crystals an excellent playground for testing the basic theorems of topology.

  10. The Call to Excellence--No Room for Complacency.

    Science.gov (United States)

    Mosher, Ruth

    2015-01-01

    The call of the nurse is to promote, protect, and support health in all areas of life. Christian nurses are further called to imitate Jesus Christ. Yet, complacency is a common attitude among nurses. With new national standards of collecting and publicly reporting patient perceptions of care, positive nursing attitudes and excellent care are imperative to successful outcomes. What does it mean to seek professional excellence?

  11. Comparative Analysis Of Three Largest World Models Of Business Excellence

    Directory of Open Access Journals (Sweden)

    Jasminka Samardžija

    2009-07-01

    Full Text Available Business excellence has become the strongest means of achieving competitive advantage of companies while total management of quality has become the road that ensures support of excellent results recognized by many world companies. Despite many differences, we can conclude that models have many common elements. By the audit in 2005, the DP and MBNQA moved the focus from excellence of product, i.e service, onto the excellence of quality of the entire organization process. Thus, the quality got strategic dimension instead of technical one and the accent passed from the technical quality on the total excellence of all organization processes. The joint movement goes to the direction of good management and appreciation of systems thinking. The very structure of EFOM model criteria itself is adjusted to strategic dimension of quality and that is why the model underwent only short audits within the criteria themselves. Essentially, the model remained unchanged. In all models, the accent is on the satisfaction of buyers, employees and community. National rewards for quality have an important role in promotion and giving a prize to excellence in organization performances. Moreover, they raise quality standards of companies and the country profile as a whole. Considering the GDP per capita and the percentage of certification level of companies, Croatia has all the predispositions for introduction the EFQM model of business excellence with the basic aim of deficit decrease in foreign trade balance and strengthening of competitiveness as the necessary preliminary work for the entrance in the competitive market of the EU. Quality management was introduced in many organizations. The methods used at that time developed in the course of years, and what are to predict is the continuation of the evolution road model as well as the method of business excellence.

  12. BUSINESS EXCELLENCE AS A CRUCIAL COMPONENT FOR ORGANIZATION COMPETITIVENESS

    OpenAIRE

    Pozega, Zeljko; Crnkovic, Boris; Udovicic, Ana

    2014-01-01

    Background: Business excellence represents one of the most valuable management means of achieving competitive advantage of organizations. Modern and global market demands new organizational approaches for the long-term improvement at all organization levels. Objectives: This paper is concerned with the level of business excellence in Sibenik-Knin County and the level of knowledge about the EFQM model. Moreover, this paper is concerned with the level of knowledge of the top management concerni...

  13. Sustainable Enterprise Excellence and the Continuously Relevant and Responsible Organization

    DEFF Research Database (Denmark)

    Edgeman, Rick; Bøllingtoft, Anne; Eskildsen, Jacob Kjær

    2013-01-01

    issues surrounding enterprise innovation and sustainability efforts and capabilities. Innovation and sustainability of the necessary trajectory, scale, and velocity are strategically integrated to deliver what we refer to as innovating sustainability. This provides an accelerated means path toward...... sustainable enterprise excellence, and hence toward the asymptotic aspiration of being a continuously relevant and responsible organization. Introduced are the concepts of innovating sustainability, sustainable enterprise excellence (SEE), and continuously relevant and responsible organizations (CRRO)....

  14. FGT-injective dimensions of -coherent rings and almost excellent ...

    Indian Academy of Sciences (India)

    right balance functors relative to I × F, respectively. 1.6 Almost excellent extensions. A ring S is said to be an almost excellent extension of a ring R, if the following conditions are satisfied: (1) S is right R-projective, that is, if MS is a submodule of NS and MR is a direct summand of NR, then MS is a direct summand of NS.

  15. The Subtotal Button for Summarizing Data in an Excel Database

    OpenAIRE

    John O. MASON

    2011-01-01

    The subtotal feature in Excel allows you to generate summary information, such as subtotals, averages, record counts, and maximum and minimum values for groups of records in a database. When you generate the summary information, Excel adds summary and grand total rows to the worksheet, labels each row, and outlines the records in each group. By clicking on the outline minus and plus symbols, you can quickly hide and show the details for each summarized group of data. The subtotal feature also...

  16. Time-Resolved Spectroscopy in Complex Liquids An Experimental Perspective

    CERN Document Server

    Torre, Renato

    2007-01-01

    Time-Resolved Spectroscopy in Complex Liquids introduces current state-of-the-art techniques in the study of complex dynamical problems in liquid phases. With a unique focus on the experimental aspects applied to complex liquids, this volume provides an excellent overview into the quickly emerging field of soft-matter science. Researchers and engineers will find a comprehensive review of current non-linear spectroscopic and optical Kerr effect techniques, in addition to an in-depth look into relaxation dynamics in complex liquids. This volume offers current experimental findings in transient grating spectroscopy and their application to viscoelastic phenomena in glass-formers, dynamics of confined liquid-crystals, and a time-resolved analysis of the host-quest interactions of dye molecules in liquid-crystal matter. Time-Resolved Spectroscopy in Complex Liquids provides a cohesive introduction suitable for individuals involved in this emerging field, complete with the latest experimental procedures of complex ...

  17. 18 excel spreadsheets by species and year giving reproduction and growth data. One excel spreadsheet of herbicide treatment chemistry.

    Data.gov (United States)

    U.S. Environmental Protection Agency — Excel spreadsheets by species (4 letter code is abbreviation for genus and species used in study, year 2010 or 2011 is year data collected, SH indicates data for...

  18. Liquid Workplaces

    DEFF Research Database (Denmark)

    Hofma, Christian Casper; Avital, Michel; Jensen, Tina Blegind

    2017-01-01

    Recently, virtual realities or immersive virtual environments (IVEs) has gained increasing attention. Yet, IS-researchers have paid little attention to the implications of IVEs in a work context. The objective of this paper is thus to understand how the use of IVEs may impact our workplace, and how...... we feel present in them. Theoretically, we build on Bauman’s concept of liquid modernity and the concepts of point-of-view and presence. We substantiate our literature review by analysing newspaper articles. Based on these insights, we argue that because work is performed in more fragmented...... workplaces we are going from a more collective to individual feeling of presence in the workplace. The first contribution is to close the knowledge gap that exists in the academic literature on IVEs in a work context. Second, practitioners will have a better understanding of the changes IVEs have...

  19. Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model.

    Science.gov (United States)

    Mohebifar, Mohamad; Johnson, Erin R; Rowley, Christopher N

    2017-12-12

    London dispersion interactions play an integral role in materials science and biophysics. Force fields for atomistic molecular simulations typically represent dispersion interactions by the 12-6 Lennard-Jones potential using empirically determined parameters. These parameters are generally underdetermined, and there is no straightforward way to test if they are physically realistic. Alternatively, the exchange-hole dipole moment (XDM) model from density-functional theory predicts atomic and molecular London dispersion coefficients from first principles, providing an innovative strategy to validate the dispersion terms of molecular-mechanical force fields. In this work, the XDM model was used to obtain the London dispersion coefficients of 88 organic molecules relevant to biochemistry and pharmaceutical chemistry and the values compared with those derived from the Lennard-Jones parameters of the CGenFF, GAFF, OPLS, and Drude polarizable force fields. The molecular dispersion coefficients for the CGenFF, GAFF, and OPLS models are systematically higher than the XDM-calculated values by a factor of roughly 1.5, likely due to neglect of higher order dispersion terms and premature truncation of the dispersion-energy summation. The XDM dispersion coefficients span a large range for some molecular-mechanical atom types, suggesting an unrecognized source of error in force-field models, which assume that atoms of the same type have the same dispersion interactions. Agreement with the XDM dispersion coefficients is even poorer for the Drude polarizable force field. Popular water models were also examined, and TIP3P was found to have dispersion coefficients similar to the experimental and XDM references, although other models employ anomalously high values. Finally, XDM-derived dispersion coefficients were used to parametrize molecular-mechanical force fields for five liquids-benzene, toluene, cyclohexane, n-pentane, and n-hexane-which resulted in improved accuracy in the

  20. Interaction potentials and their effect on crystal nucleation and symmetry

    International Nuclear Information System (INIS)

    Hsu, C.S.; Rahman, A.

    1979-01-01

    Molecular dynamics technique has been used to study the effect of the interaction potential on crystal nucleation and the symmetry of the nucleated phase. Four systems, namely rubidium, Lennard-Jones, rubidium-truncated, and Lennard-Jones-truncated, have been studied each at reduced density 0.95. Two types of calculations were performed. Firstly, starting from a liquid state, each system was quenched rapidly to a reduced temperature of approx.0.1. The nucleation process for these systems was monitored by studying the time dependence of temperature and the pair correlation function, and the resulting crystalline structure analyzed using among other properties the Voronoi polyhedra. Only in the case of rubidium was a b.c.c. structure nucleated. In the other three cases we obtained a f.c.c. ordering. Secondly, we have studied the effect of changing the interaction potential in a system which has already achieved an ordered state under the action of some other potential. After establishing a b.c.c. structure in a rubidium system, the change in the symmetry of the system was studied when the pair potential was modified to one of the other three forms. The results from both types of calculations are consistent: the rubidium potential leads to a b.c.c. structure while the other three potentials give an f.c.c. structure. Metastable disordered structures were not obtained in any of the calculations. However, the time elapse between the moment when the system is quick-quenched and the moment when nucleation occurs appears to depend upon the potential of interaction

  1. Scaled-particle theory analysis of cylindrical cavities in solution.

    Science.gov (United States)

    Ashbaugh, Henry S

    2015-04-01

    The solvation of hard spherocylindrical solutes is analyzed within the context of scaled-particle theory, which takes the view that the free energy of solvating an empty cavitylike solute is equal to the pressure-volume work required to inflate a solute from nothing to the desired size and shape within the solvent. Based on our analysis, an end cap approximation is proposed to predict the solvation free energy as a function of the spherocylinder length from knowledge regarding only the solvent density in contact with a spherical solute. The framework developed is applied to extend Reiss's classic implementation of scaled-particle theory and a previously developed revised scaled-particle theory to spherocylindrical solutes. To test the theoretical descriptions developed, molecular simulations of the solvation of infinitely long cylindrical solutes are performed. In hard-sphere solvents classic scaled-particle theory is shown to provide a reasonably accurate description of the solvent contact correlation and resulting solvation free energy per unit length of cylinders, while the revised scaled-particle theory fitted to measured values of the contact correlation provides a quantitative free energy. Applied to the Lennard-Jones solvent at a state-point along the liquid-vapor coexistence curve, however, classic scaled-particle theory fails to correctly capture the dependence of the contact correlation. Revised scaled-particle theory, on the other hand, provides a quantitative description of cylinder solvation in the Lennard-Jones solvent with a fitted interfacial free energy in good agreement with that determined for purely spherical solutes. The breakdown of classical scaled-particle theory does not result from the failure of the end cap approximation, however, but is indicative of neglected higher-order curvature dependences on the solvation free energy.

  2. The Liquid State

    Indian Academy of Sciences (India)

    description of the structure and the dynamics of liquids, the arrangement and motion of the atoms. Structure of Liquids from X-ray Diffraction. By 1912, X-ray diffraction ... consider a monatomic liquid, say liquid xenon. Around any given atom in the liquid, we may draw a spherical shell of radius rand width dr. The number of ...

  3. Correlations in the low-density Fermi gas: Fermi-liquid state, dimerization, and Bardeen-Cooper-Schrieffer pairing

    Science.gov (United States)

    Fan, H. H.; Krotscheck, E.; Lichtenegger, T.; Mateo, D.; Zillich, R. E.

    2015-08-01

    We present ground-state calculations for low-density Fermi gases described by two model interactions, an attractive square-well potential and a Lennard-Jones potential, of varying strength. We use the optimized Fermi-hypernetted chain integral equation method, which has been proved to provide, in the density regimes of interest here, an accuracy of better than 1%. We first examine the low-density expansion of the energy and compare it with the exact answer of H. Huang and C. N. Yang [Phys. Rev. 105, 767 (1957), 10.1103/PhysRev.105.767]. It is shown that a locally correlated wave function of the Jastrow-Feenberg type does not recover the quadratic term in the expansion of the energy in powers of a0kF , where a0 is the vacuum s -wave scattering length and kF the Fermi wave number. The problem is cured by adding second-order perturbation corrections in a correlated basis. Going to higher densities and/or more strongly coupled systems, we encounter an instability of the normal state of the system which is characterized by a divergence of the in-medium scattering length. We interpret this divergence as a phonon-exchange-driven dimerization of the system, similar to what occurs at zero density when the vacuum scattering length a0 diverges. We then study, in the stable regime, the superfluid gap and its dependence on the density and the interaction strength. We identify two corrections to low-density expansions: One is medium corrections to the pairing interaction, and the other is finite-range corrections. We show that the most important finite-range corrections are a direct manifestation of the many-body nature of the system.

  4. The NA48 liquid krypton prototype calorimeter

    Energy Technology Data Exchange (ETDEWEB)

    Barr, G.D.; Buchholz, P.; Carosi, R.; Coward, D.; Cundy, D.; Doble, N.; Gatignon, L.; Gonidec, A.; Hallgren, B.; Kesseler, G.; Lacourt, A.; Laverriere, G.; Linser, G.; Mast, M.; Schilly, P.; Schinzel, D.; Seidl, W.; Taureg, H.; Wahl, H.; Wicht, P. (CERN, Geneva (Switzerland)); Bertanza, L.; Bigi, A.; Calafiura, P.; Casali, R.; Cerri, C.; Fantechi, R.; Gennaro, G.; Gorini, B.; Mannelli, I.; Marzulli, V.; Pierazzini, G.; Schiuma, D.; Sergiampietri, F. (INFN, Pisa (Italy) Scuola Normale, Pisa (Italy) Univ. Pisa (Italy)); Bederede, D.; Debeer, M.; Debu, P.; Peyaud, B. (CE-Saclay-DAPNIA, 91 - Gif-sur-Yvette (France)); Kreutz, A. (Univ. Gesamthochschule Siegen (Germany)); Griesmayer, E.; Markytan, M.; Neuhofer, G.; Pernicka, M.; Taurok, A.; Viehhauser, G.; Wulz, C.E. (Oesterreichische Akademie der Wissenschaften, Inst. fuer Hochenergiephysik, Vienna (Austria)); Cagliari-Cambridge-CERN-Dubna-Edingburgh-Ferrara-Mainz-Perugia-Pisa-Saclay-Siegen-Torino-Vienna Collaboration

    1992-12-01

    The NA48 experiment for a precision measurement of the CP violation parameter element of'/element of in K[sup 0][yields]2[pi] decays will require a fast electromagnetic calorimeter with excellent energy and time resolution. A quasi homogeneous calorimeter using liquid krypton and a fast readout with 40 MHz FADCs is proposed. A prototype with 400 kg of liquid krypton was built and tested in an electron beam. Results for the energy, space and time resolution of this prototype are given. (orig.).

  5. Functional Materials from Polymeric Ionic Liquids

    Science.gov (United States)

    Segalman, Rachel; Sanoja, Gabriel; Michenfelder-Schauser, Nicole; Mitragotri, Samir; Seshadri, Ram

    Ionic liquids (IL's) have been suggested for applications as diverse as solubilizing cellulose, antimicrobial treatments, and electrolytes in batteries due to their molten salt properties. A polymeric cation (such as imidazolium) is an excellent host for any associated anion. As a result, polymerized ionic liquids are not just solid counterparts to IL's, but are shown to be vectors for the inclusion of a wide variety of functionalities ranging from multi-valent ions to magnetic anions. Moreover, PIL block copolymers allow orthogonal control over mechanical and morphological properties, ultimately leading to a conceptual framework for processable, tunable, multifunctional materials.

  6. Assessing excellence in translational cancer research: a consensus based framework.

    Science.gov (United States)

    Rajan, Abinaya; Caldas, Carlos; van Luenen, Henri; Saghatchian, Mahasti; van Harten, Wim H

    2013-10-29

    It takes several years on average to translate basic research findings into clinical research and eventually deliver patient benefits. An expert-based excellence assessment can help improve this process by: identifying high performing Comprehensive Cancer Centres; best practices in translational cancer research; improving the quality and efficiency of the translational cancer research process. This can help build networks of excellent Centres by aiding focused partnerships. In this paper we report on a consensus building exercise that was undertaken to construct an excellence assessment framework for translational cancer research in Europe. We used mixed methods to reach consensus: a systematic review of existing translational research models critically appraised for suitability in performance assessment of Cancer Centres; a survey among European stakeholders (researchers, clinicians, patient representatives and managers) to score a list of potential excellence criteria, a focus group with selected representatives of survey participants to review and rescore the excellence criteria; an expert group meeting to refine the list; an open validation round with stakeholders and a critical review of the emerging framework by an independent body: a committee formed by the European Academy of Cancer Sciences. The resulting excellence assessment framework has 18 criteria categorized in 6 themes. Each criterion has a number of questions/sub-criteria. Stakeholders favoured using qualitative excellence criteria to evaluate the translational research "process" rather than quantitative criteria or judging only the outputs. Examples of criteria include checking if the Centre has mechanisms that can be rated as excellent for: involvement of basic researchers and clinicians in translational research (quality of supervision and incentives provided to clinicians to do a PhD in translational research) and well designed clinical trials based on ground-breaking concepts (innovative

  7. Learning Microsoft Excel 2011 for Mac video training DVD

    CERN Document Server

    Vaccaro, Guy

    2011-01-01

    In this video tutorial for Microsoft Excel 2011 For Mac, expert author Guy Vaccaro teaches you to effectively utilize the features and functions of Excel through project based learning. You will complete various projects, and along they way learn to leverage the power of the most important features Excel 2011 has to offer the Mac user. Starting your training course with the creation of a spreadsheet to record and monitor sales data, you will learn the basics of what you can do with a spreadsheet. You will then move on to creating a Profit and Loss report, learning formulas along the way. Moving to score sheets for a sports day, you will discover conditional based formatting, lookups, and more. You then create a functional expense claim form, advancing your Excel expertise. Moving on to a sales contact management sheet, you will discover how you can manipulate text, and even create mail merges from Excel. Finally, you will utilize all your knowledge thus far to create a sales report, including charts, pivot ta...

  8. Predictors of excellent early outcome after total hip arthroplasty

    Directory of Open Access Journals (Sweden)

    Smith George H

    2012-03-01

    Full Text Available Abstract Background Not all patients gain the same degree of improvement from total hip replacement and the reasons for this are not clear. Many investigators have assessed predictors of general outcome after hip surgery. This study is unique in its quest for the predictors of the best possible early outcome. Methods We prospectively collected data on 1318 total hip replacements. Prior to surgery patient characteristics, demographics and co-morbidities were documented. Hip function and general health was assessed using the Harris Hip score (HHS and the Short-Form 36 respectively. The HHS was repeated at three years. We took a maximal HHS of 100 to represent an excellent outcome (102 patients. Multiple logistic regression analysis was used to identify independent predictors of excellent outcome. Results The two strongest predictive factors in achieving an excellent result were young age and a high pre-operative HHS (p = 0.001. Conclusions It was the young and those less disabled from their arthritis that excelled at three years. When making a decision about the timing of hip arthroplasty surgery it is important to take into account the age and pre-operative function of the patient. Whether these patients continue to excel however will be the basis of future research.

  9. Governance of Excellence Criteria Based on EFQM Model

    Directory of Open Access Journals (Sweden)

    Mehdi Abzari

    2012-03-01

    Full Text Available In progressing towards excellence, many barriers and problems appear which reveal the importance of self-assessment. One of the popular models of self-assessment is the excellence model of EFQM. In this study, the attitude of managers and personnel towards excellence criteria has been examined in order to measure the extent of excellence criteria governance. The main hypothesis of this research is: “there is a significant difference between the scores of current and desirable status of the excellence criteria in the company”. This hypothesis has been separated into a number of sub-hypotheses. The statistical population of the research includes 157 respondents including managers, supervisors and staff of company out of which, 112 individuals have been selected randomly. All hypotheses except the second, the third, and the eighth (related to policy and strategy, resources and partners and society results have been confirmed at 95% level of confidence. Furthermore, data analysis and research findings have revealed those areas which need improvement.

  10. Designing organizational excellence model for cellulose industry of Iran

    Directory of Open Access Journals (Sweden)

    Seyed Abbas Kazemi

    2012-01-01

    Full Text Available Nowadays organizational excellence is regarded as the world’s most effective and progressive issue and many countries and organizations are attempting in the way of applying excellence. In this way, they attempt to improve such models and according to culture and sociopolitical conditions of each country, they attempt to design several models. The present research has been conducted with principal goal of designing organizational excellence model at cellulose industry of Iran. The study determines its components and aspects, priorities the aspects and components and analyzes relationship among different aspects of organizational excellence model at cellulose industry of Iran. The present research is an applied research with respect to goal and it is a descriptive-analytical method in terms of method. Statistical population of the present research covers all experts in the field of cellulose industry of Iran in which on this basis, the number of statistical sample was 207 people from managers to specialists. Results of research indicate that organizational excellence pattern of cellulose industry is a mixture of different aspects of technical, economic, inner environment, outer environment, motivation and behavioral processes.

  11. TOP PRIORITI QMS PRINCIPLES FOR ACHIEVING BUSINESS EXCELLENCE

    Directory of Open Access Journals (Sweden)

    Aleksandar Vujović

    2010-06-01

    Full Text Available The main target of this paper is to select top priority principles of QMS for achieving business excellence. This could be done from the standpoint of significant of principles. That means that. organization should make more attention to this principles in the way for making excellent results. This paper has been developed as a tendency of researchers in the Center for quality-Faculty of mechanical engineering in Podgorica to establish a model for improvement of business processes performances based on quality management system through comparison with top organizational performances characterized by criteria i.e. particularities of the business excellence model. Correlation of principles of the quality management system with QMS principles has been established to that effect. Weight coefficients have been also determined for each principle individually. Thereby key principles were identified, namely priorities in terms of achieving business excellence i.e. areas (principles were given priorities, that is to say principles that play the biggest part in achieving business excellence.

  12. Bronson Methodist Hospital: journey to excellence in quality and safety.

    Science.gov (United States)

    Knapp, Cheryl

    2006-10-01

    Bronson Healthcare Group, a 343-bed not-for-profit health care system serving all of southwest Michigan and northern Indiana, has as its flagship Bronson Methodist Hospital, the recipient of the 2005 Malcolm Baldrige National Quality Award. The Baldrige criteria were used to formalize Bronson's approach to performance excellence. The strategic plan is condensed and communicated via a "Plan for Excellence" focused on three strategies: clinical excellence, customer and service excellence, and corporate effectiveness. Initiatives include clinical scene investigation (a system for reporting and investigating sentinel and atypical events), a strategy for educating staff in the Situation-Background-Assessment-Recommendations (SBAR) communication technique, and mandatory influenza immunization for health care staff (safety), patient health literacy needs and a health information center (patient centeredness); methods to reduce bloodstream and ventilator-acquired pneumonia infections (effectiveness); a physician portal for access to forms, test results, and patient information (efficiency); restaurant-style pagers for patients and families while waiting (timeliness); and community outreach (equity). Bronson's journey to excellence continues with more accountability for hand-off communication and teamwork, enhancing a non-punitive environment for patient safety reporting, and further incorporating patient and family involvement.

  13. Liquid Crystal Devices.

    Science.gov (United States)

    Bradshaw, Madeline J.

    1983-01-01

    The nature of liquid crystals and several important liquid crystal devices are described. Ideas for practical experiments to illustrate the properties of liquid crystals and their operation in devices are also described. (Author/JN)

  14. Liquid Crystal Inquiries.

    Science.gov (United States)

    Marroum, Renata-Maria

    1996-01-01

    Discusses the properties and classification of liquid crystals. Presents a simple experiment that illustrates the structure of liquid crystals and the differences between the various phases liquid crystals can assume. (JRH)

  15. REDISTRIBUTOR FOR LIQUID-LIQUID EXTRACTION COLUMNS

    Science.gov (United States)

    Bradley, J.G.

    1957-10-29

    An improved baffle plate construction to intimately mix immiscible liquid solvents for solvent extraction processes in a liquid-liquid pulse column is described. To prevent the light and heavy liquids from forming separate continuous homogeneous vertical channels through sections of the column, a baffle having radially placed rectangular louvers with deflection plates opening upon alternate sides of the baffle is placed in the column, normal to the axis. This improvement substantially completely reduces strippiig losses due to poor mixing.

  16. Promoting sustainable excellence through diversity in research careers

    CERN Multimedia

    CERN. Geneva; Dr. Vinkenburg, Claartje; Guinot, Genevieve

    2015-01-01

    Excellence is a non-negotiable in science, a necessary condition for a successful careers as well as the funding of research projects. Scientific excellence is the sole criterion used by the European Research Council (ERC) to award frontier research grants. However, statistics show that there are still persistent inequalities between men and women scientists in ERC funding success as well as other career outcomes. Dr. Claartje Vinkenburg, of the VU University of Amsterdam, will illustrate two projects commissioned by the ERC Gender Balance Working Group to uncover and address this phenomenon. The first project [ERCAREER (Vinkenburg PI, 2012-2014)] is about unconventional careers and career breaks, and studies the gendered nature of career paths of ERC applicants. Findings show that “conventional careers” in science are inextricably tied to normative beliefs about the ideal academic, mobility, independence, and excellence. Allowing unconventional careers to address the issue results in ir...

  17. Advancing diversity through inclusive excellence in nursing education.

    Science.gov (United States)

    Bleich, Michael R; MacWilliams, Brent R; Schmidt, Bonnie J

    2015-01-01

    Nurse leaders call for a more diverse nursing workforce, but too few address the concept of inclusion as a recruitment and retention strategy or as part of improving the academic learning milieu. This article addresses organizational considerations of diversity and inclusion as part of the agenda established by the Association of American Colleges and Universities for inclusive excellence, building on the idea that academic environments only become excellent when an inclusive climate is reached. Six organizational strategies to inclusion are presented from the authors' experiences, some structural and others behavioral: admissions processes, invisibility, absence of community, promotion and tenure, exclusion, and tokenism. A call for structural and behavioral adaptions within nursing education to advance an inclusive excellence agenda is presented. Copyright © 2015 Elsevier Inc. All rights reserved.

  18. Microsoft Office Excel 2007 data analysis and business modeling

    CERN Document Server

    Winston, Wayne L

    2007-01-01

    Master the analysis and business modeling techniques that help you transform your data into bottom-line results. Award-winning business professor and corporate consultant Wayne Winston shares the best of his real-world experience in this practical guide-now updated for Excel 2007. Use Wayne's proven practices and hands-on exercises to help you work smarter, make better decisions, and gain the competitive edge. Solve real-world business problems with Excel 2007! Maximize profits-determine NPV, optimize your product mix, calculate ROICreate best, worst, and most-likely case scenarios for sal

  19. External quality assurance agencies and excellence in higher education

    Directory of Open Access Journals (Sweden)

    Josep Grifoll

    2016-07-01

    Full Text Available The article presents briefly the complexity of the concept of “excellence” in higher education. Taking into account this reality, the fundamental question is how agencies can consider this complexity in building up criteria on excellence and the use of the concept “excellence” in their improvement strategies and accountability processes in the sector of higher education. Public-private nature of higher education and its growing internationalisation have significant impact on how excellence in education is described and promoted as a tool.

  20. Create dynamic charts in Microsoft Office Excel 2007 and beyond

    CERN Document Server

    Scheck, Reinhold

    2009-01-01

    Extend your Excel 2007 skills-and create more-powerful and compelling charts in less time. Guided by an Excel expert, you'll learn how to turn flat, static charts into dynamic solutions-where you can visualize and manipulate data countless ways with a simple mouse click. Get the hands-on practice and examples you need to produce your own, professional-quality results. No programming required! Maximize the impact of your ideas and data! Learn how your design decisions affect perception and comprehensionMatch the right chart type to your communication objectiveVisualize-then build-your solut

  1. The CNO: challenges and opportunities on the journey to excellence.

    Science.gov (United States)

    Tagnesi, Kathryn; Dumont, Cheryl; Rawlinson, Cynthia; Byrd, Harry

    2009-01-01

    Moving a southern rural community medical center through the multitude of regulatory, fiscal, social, cultural, and political changes required for healthcare excellence in the early 21st century has provided some particularly unique challenges. This article describes opportunities and initiatives taken by a chief nursing officer and key members of the healthcare team to meet the challenges of moving a rural and rapidly growing healthcare system toward excellence. The initiatives and perspectives of the team, the chief nursing officer, performance improvement/quality corporate director, the board chairman, and nursing leaders, are presented.

  2. The NA48 liquid krypton calorimeter

    CERN Document Server

    Gorini, B

    1997-01-01

    The NA48 collaboration goal is to measure the CP violation parameter Re(ɛl/ɛ) at the level of 2 × 10−4. The neutral Kaon decays will be reconstructed by an electromagnetic liquid Krypton calorimeter with fine granularity and a volume almost totally sensible, to obtain excellent position and energy resolution, as well as time resolution. A description of the detector, results from tests of a prototype and the status of the final calorimeter are reported.

  3. Year in Review: ASBO's Certificate of Excellence in Financial Reporting.

    Science.gov (United States)

    Gatti, Bernard F.

    1995-01-01

    Describes the Association of School Business Officials' (ASBO's) Certificate of Excellence for Financial Reporting review process for school district accounting and financial reporting. Describes the Self-Evaluation Worksheet revision, the panel of review members' guide, and highlights of program year 1994. Two figures are included. (LMI)

  4. Are African Universities Centres of Excellence? The Consumer ...

    African Journals Online (AJOL)

    ... fully become centres of excellence, others are still far below students' expectations as far delivering educational services as concerned; yet the position of other universities is still uncertain, particularly in terms of information services needed by students to research, enrich knowledge, and develop their talents and skills as ...

  5. Making a World of Difference: Collaboration. Excellence for Intercultural Teams

    Science.gov (United States)

    Schneider, Luise; Romberg, Claudia

    2011-01-01

    Cultural awareness training that emphasizes communication delivers only a partial solution to the challenges that intercultural work teams face. Improving collaboration requires a strong foundation of performance management before a work team can determine how they will cooperate to perform to excellence. Against the backdrop of the authors'…

  6. Assessing excellence in translational cancer research: a consensus based framework

    NARCIS (Netherlands)

    Rajan, A.; Caldas, C.; van Luenen, H.; Saghatchian, M.; van Harten, Willem H.

    2013-01-01

    Background: It takes several years on average to translate basic research findings into clinical research and eventually deliver patient benefits. An expert-based excellence assessment can help improve this process by: identifying high performing Comprehensive Cancer Centres; best practices in

  7. Simple PWM modulator topology with excellent dynamic behavior

    DEFF Research Database (Denmark)

    Poulsen, Søren; Andersen, Michael Andreas E.

    2004-01-01

    This paper proposes a new PWM modulator topology. The modulator is used in switch mode audio power amplifiers, but the topology can be used in a wide range of applications. Due to excellent transient behavior, the modulator is very suited for VRMs or other types of DC-DC or DC-AC applications....

  8. How to audit a business process excellence implementation?

    DEFF Research Database (Denmark)

    Rytter, Niels; Knudby, Torben; Tan, K.H.

    2011-01-01

    Adopting Business Process Excellence (BPEX) practices successfully might appear straight forward, but studies report that few firms achieve the desired objectives. They produce islands of improvements, but fail to sustain the more long term effort and reap the full benefits of their investments...... sustainability of results and improvements....

  9. Defining Excellence: Lessons from the 2013 Aspen Prize Finalists

    Science.gov (United States)

    Aspen Institute, 2013

    2013-01-01

    In many respects, one couldn't find a group of 10 schools more diverse than the finalists for the 2013 Aspen Prize for Community College Excellence. One community college serves 1,500 students, another 56,000. There are institutions devoted primarily--even solely--to technical degrees, and ones devoted mainly to preparing students for further…

  10. The 2013 Aspen Prize for Community College Excellence

    Science.gov (United States)

    Perlstein, Linda

    2013-01-01

    For millions of Americans, community colleges provide an essential pathway to well-paying jobs and continuing higher education. The Aspen Prize for Community College Excellence honors those institutions that strive for and achieve exceptional levels of success for all students, while they are in college and after they graduate. Community colleges…

  11. In Pursuit of Excellence in Teaching: An ESL Educator's Narrative

    Science.gov (United States)

    Barr, Sheldon; Clark, M. Carolyn

    2012-01-01

    This is an educator's story about the pursuit of excellence in teaching. The narrative of an ESL teacher is examined using the analysis tool, Burke's Pentad (Burke 1945). This qualitative examination considers contributing factors of teacher self-efficacy and agency connected with the development, implementation, and sustenance of exemplary…

  12. 76 FR 28431 - The Equity and Excellence Commission

    Science.gov (United States)

    2011-05-17

    ... equity in the distribution of educational resources and further student performance, especially for the... a closed session of The Equity and Excellence Commission. The notice also describes the functions of... regarding how the Federal government can increase educational opportunity by improving school funding equity...

  13. Detergents–Zeolites and Enzymes Excel Cleaning Power

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 8. Detergents – Zeolites and Enzymes Excel Cleaning Power. B S Sekhon Manjeet K Sangha. General Article Volume 9 Issue 8 August 2004 pp 35-45. Fulltext. Click here to view fulltext PDF. Permanent link:

  14. Development of an excel spreadsheet formean glandular dose in mammography

    International Nuclear Information System (INIS)

    Nagoshi, Kazuyo; Fujisaki, Tatsuya

    2008-01-01

    The purpose of this study was to develop an Excel spreadsheet to calculate mean glandular dose (D g ) in mammography using clinical exposure data. D g can be calculated as the product of incident air kerma (K a ) and D gN (i.e., D g =K a x D gN ). According to the method of Klein et al (Phys Med Biol 1997; 42: 651-671), K a was measured at the entrance surface with an ionization dosimeter. Normalized glandular dose (D gN ) coefficients, taking into account breast glandularity, were computed using Boone's method (Med Phys 2002; 29: 869-875). D gN coefficients can be calculated for any arbitrary X-ray spectrum. These calculation procedures were input into a Microsoft Excel spreadsheet. The resulting Excel spreadsheet is easy to use and is always applicable in the field of mammography. The exposure conditions concerning D g in clinical practice were also investigated in 22 women. Four exposure conditions (target/filter combination and tube voltage) were automatically selected in this study. This investigation found that average D g for each exposure was 1.9 mGy. Because it is recommended that quality control of radiation dose management in mammography is done using an American College of Radiology (ACR) phantom, information about patient dose is not obtained in many facilities. The present Excel spreadsheet was accordingly considered useful for optimization of exposure conditions and explanation of mammography to patients. (author)

  15. The Reading Excellence Program: Preparing an Effective Application.

    Science.gov (United States)

    Rhett, Nancy

    This slide presentation first states the purposes of the Reading Excellence Act (REA): (1) teach every child to read by the end of the third grade; (2) improve reading instruction through the use of findings from scientifically-based reading research; (3) provide early intervention to children experiencing reading difficulties and prevent…

  16. Solving L-L Extraction Problems with Excel Spreadsheet

    Science.gov (United States)

    Teppaitoon, Wittaya

    2016-01-01

    This work aims to demonstrate the use of Excel spreadsheets for solving L-L extraction problems. The key to solving the problems successfully is to be able to determine a tie line on the ternary diagram where the calculation must be carried out. This enables the reader to analyze the extraction process starting with a simple operation, the…

  17. Chinese College Students' Perceptions of Characteristics of Excellent Teachers

    Science.gov (United States)

    Liu, Shujie; Keeley, Jared; Buskist, William

    2015-01-01

    We "employed the Teacher Behavior Checklist" (TBC) to investigate Chinese college students' perceptions of excellent teachers' qualities and then compared the results to those from previously collected data from American and Japanese students. Chinese students tended to favor additional structure both in the classroom and in teachers'…

  18. Academic Excellence in the Urban Environment: Overcoming the Odds.

    Science.gov (United States)

    Woodard, Samuel L.

    1992-01-01

    Urban academic excellence is usually reflection of culture of success, created within stable, supportive family that places highest value on love and education. Self-leadership can help urban youngsters avoid high-risk behavior, defer immediate gratification, enjoy solitude and reflection, and resist going along with the crowd. Urban…

  19. Urban-Rural Excellence Gaps: Features, Factors, and Implications

    Science.gov (United States)

    Hernández-Torrano, Daniel

    2018-01-01

    The purpose of this study was to examine the presence of excellence gaps (i.e., differences between subgroups of students performing at the highest levels of achievement) in a sample of 563 students nominated as gifted by their teachers in urban, semi-urban, and rural settings in Spain. In general, the results suggested the existence of excellence…

  20. Arkansas State & UNVL Earn the 2010 Award for Excellence

    Science.gov (United States)

    Facilities Manager, 2010

    2010-01-01

    APPA's highest institutional honor, the Award for Excellence in Facilities Management (AFE), recognizes those educational institutions whose facilities management organizations demonstrate quality in overall operations and effectiveness. The two most recent recipients, Arkansas State University-Jonesboro (ASU-J) and the University of Nevada-Las…

  1. Centre of Excellence for Civil Registration and Vital Statistics Systems

    International Development Research Centre (IDRC) Digital Library (Canada)

    Housed at IDRC, the Centre of Excellence is a global resource hub that actively supports national efforts to develop, strengthen, and scale-up civil registration and vital statistics (CRVS) systems. Its role is to facilitate access to technical assistance, global standards and tools, evidence, and good practice.

  2. A "Teaching Excellence" for the Times We Live in?

    Science.gov (United States)

    Skelton, Alan M.

    2009-01-01

    In this article, the author offers a personal view on the meaning of "teaching excellence" in higher education which makes connections with the particular historical moment people are living through--which has been variously described as "post-traditional", "postmodern", or "reflexive modernity". The author…

  3. Exploring Antecedents of Service Innovation Excellence in Manufacturing SMEs

    NARCIS (Netherlands)

    Mennens, Kars; van Gils, Anita; Odekerken - Schröder, Gaby; Letterie, Wilko

    2016-01-01

    In this paper, we discuss factors that enable SMEs to achieve service innovation excellence. Using a knowledge based-perspective, we posit that absorptive capacity, which is the ability to identify, assimilate and exploit external knowledge, is one of these critical factors. Additionally, we

  4. Developing Competitive Excellence in the Talented Female Athlete.

    Science.gov (United States)

    Wildenhaus, Kevin J.

    1995-01-01

    This article reviews the historical development of female participation in sports, then identifies the unique issues associated with women's struggles for athletic acceptance and competitive excellence. Topics discussed include talent recognition and development, sex roles and socialization, physiology and maturation, coaching the female athlete,…

  5. Mining: An excellent option to invest in Colombia

    International Nuclear Information System (INIS)

    Diaz Orozco, Maria Claudia

    2006-01-01

    The paper mentions the geologic-miner potential that has Colombia, their geographical localization, modern mining legislation, a stable economy and in expansion and a regime of special of foreign investment and incentives that make of the mining an excellent investment option in the country

  6. We May Need a New Definition of "Research Excellence" | IDRC ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    2010-12-22

    Dec 22, 2010 ... The councils stress “research excellence” as an accountability measure. Do we have an unchallenged measure of research excellence? Many people in the research community feel that research conducted with developing country counterparts may compromise such standards. As research managers ...

  7. Kenya AIDS Vaccine Initiative (KAVI) : a Centre of Excellence for ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    The overall objective is to establish the Kenya Aids Vaccine Initiative (KAVI) as a centre of excellence for training healthcare professionals for HIV vaccine and other prevention trials in East Africa. KAVI will offer training in epidemiology, research design, immunology, good clinical practice, good clinical laboratory practice, ...

  8. Operational excellence (six sigma) philosophy: Application to software quality assurance

    Energy Technology Data Exchange (ETDEWEB)

    Lackner, M.

    1997-11-01

    This report contains viewgraphs on operational excellence philosophy of six sigma applied to software quality assurance. This report outlines the following: goal of six sigma; six sigma tools; manufacturing vs administrative processes; Software quality assurance document inspections; map software quality assurance requirements document; failure mode effects analysis for requirements document; measuring the right response variables; and questions.

  9. Detergents – Zeolites and Enzymes Excel Cleaning Power

    Indian Academy of Sciences (India)

    Home; Journals; Resonance – Journal of Science Education; Volume 9; Issue 8. Detergents – Zeolites and Enzymes Excel Cleaning Power. B S Sekhon Manjeet K Sangha. General Article Volume 9 Issue 8 August 2004 pp 35-45. Fulltext. Click here to view fulltext PDF. Permanent link:

  10. Program Excellence versus Program Growth: Must These Goals Conflict?

    Science.gov (United States)

    Goodstein, Lynne

    2013-01-01

    New England University (NEU) provides a case study of the risk that change might undermine an existing university asset in the context of growth in honors; it is a story about the efforts of faculty, students, and staff committed to evoking and sustaining excellence in one honors program to respond to the vision of a new president who placed…

  11. Maintaining excellence in teaching of human anatomy: University of ...

    African Journals Online (AJOL)

    Measures to address these challenges have resulted in wide disparities in curriculum design teaching methods, number and composition of instructors. Inspite of the challenges, the Department of Human Anatomy of the University of Nairobi (UON) maintained excellence of teaching for over 40yrs. This article describes the ...

  12. WASP (Write a Scientific Paper) using Excel - 10: Contingency tables.

    Science.gov (United States)

    Grech, Victor

    2018-03-02

    Contingency tables may be required to perform chi-test analyses. This provides pointers as to how to do this in Microsoft Excel and explains how to set up methods to calculate confidence intervals for proportions, including proportions with zero numerators. Copyright © 2018 Elsevier B.V. All rights reserved.

  13. Technology for gelled liquid cryogenic propellants - Metallized hydrogen/aluminum

    Science.gov (United States)

    Starkovich, John; Palaszewski, Bryan

    1993-01-01

    The theoretical basis for solid-loaded or densified liquid hydrogen propellants for advanced space applications is outlined. Metallized propellants make it possible to increase the safety of propulsion systems as well as the payloads of future vehicles. Nanogellant formulated liquid hydrogen gels and other fuel gels are characterized by excellent settling stability, low yield point, and a high shear thinning index which makes them attractive for propulsion applications.

  14. Water Contaminant Mitigation in Ionic Liquid Propellant

    Science.gov (United States)

    Conroy, David; Ziemer, John

    2009-01-01

    Appropriate system and operational requirements are needed in order to ensure mission success without unnecessary cost. Purity requirements applied to thruster propellants may flow down to materials and operations as well as the propellant preparation itself. Colloid electrospray thrusters function by applying a large potential to a room temperature liquid propellant (such as an ionic liquid), inducing formation of a Taylor cone. Ions and droplets are ejected from the Taylor cone and accelerated through a strong electric field. Electrospray thrusters are highly efficient, precise, scaleable, and demonstrate low thrust noise. Ionic liquid propellants have excellent properties for use as electrospray propellants, but can be hampered by impurities, owing to their solvent capabilities. Of foremost concern is the water content, which can result from exposure to atmosphere. Even hydrophobic ionic liquids have been shown to absorb water from the air. In order to mitigate the risks of bubble formation in feed systems caused by water content of the ionic liquid propellant, physical properties of the ionic liquid EMI-Im are analyzed. The effects of surface tension, material wetting, physisorption, and geometric details of the flow manifold and electrospray emitters are explored. Results are compared to laboratory test data.

  15. Liquid as template for next generation micro devices

    International Nuclear Information System (INIS)

    Charmet, Jerome; Haquette, Henri; Laux, Edith; Keppner, Herbert; Gorodyska, Ganna; Textor, Marcus; Durante, Guido Spinola; Portuondo-Campa, Erwin; Knapp, Helmut; Bitterli, Roland; Noell, Wilfried

    2009-01-01

    Liquids have fascinated generations of scientists and engineers. Since ancient Greece, the perfect natural shape of liquids has been used to create optical systems. Nowadays, the natural shape of liquid is used in the fabrication of microlens arrays that rely on the melting of glass or photoresist to generate high quality lenses. However shrinkage normally associated to the liquid to solid phase transition will affect the initial shape and quality of the liquid structure. In this contribution, a novel fabrication technique that enables the encapsulation and replication of liquid templates without affecting their natural shape is presented. The SOLID (SOlid on LIquid Deposition) process allows for a transparent solid film to be deposited and grown onto a liquid template (droplet, film, line) in a way that the liquid shapes the overgrowing solid layer. The resulting configuration of the SOLID devices is chemically and mechanically stable and is the base of a huge variety of new micro-nano systems in the field of microfluidics, biomedical devices and micro-optics among others. The SOLID process enables in a one step process the encapsulation of liquid microlenses, fluidics channels, drug reservoir or any naturally driven liquid structure. The phenomenon and solid-liquid interface resulting from the SOLID process is new and still unexploited. The solid layer used for the SOLID process chosen in this paper is poly-para-xylylene called Parylene, a transparent biocompatible polymer with excellent mechanical and chemical properties. Moreover, as the solid layer is growing over a liquid template, atomically smooth surfaces channels can be obtained. The polymerization of Parylene does not exert stress and does not change the shape of the liquid; this latter aspect is particularly interesting for manufacturing naturally driven liquid structures. In this paper the authors explore the limits of this new method by testing different designs of SOLID encapsulated structures and

  16. [Construction of competency model of 'excellent doctor' in Chinese medicine].

    Science.gov (United States)

    Jin, Aning; Tian, Yongquan; Zhao, Taiyang

    2014-05-01

    To evaluate outstanding and ordinary persons from personal characteristics using competency as the important criteria, which is the future direction of medical education reform. We carried on a behavior event interview about famous doctors of old traditional Chinese medicine, compiled competency dictionary, proceed control prediction test. SPSS and AMOS were used to be data analysis tools on statistics. We adopted the model of peer assessment and contrast to carry out empirical research. This project has carried on exploratory factor analysis and confirmatory factor analysis, established a "5A" competency model which include moral ability, thinking ability, communication ability, learning and practical ability. Competency model of "excellent doctor" in Chinese medicine has been validated, with good reliability and validity, and embodies the characteristics of traditional Chinese medicine personnel training, with theoretical and practical significance for excellence in medicine physician training.

  17. Philanthropy and service excellence: what is the connection?

    Science.gov (United States)

    Haycock, Camille; Curry, Deanna; Sevilla, Xavier

    2014-01-01

    Providing person-centered care is a fundamental value and guiding philosophy for all health care delivery across Catholic Health Initiatives. Exceptional service excellence with every patient and family encounter is one way in which this value is demonstrated. The consequences of treating every person with dignity, respect, and a positive attitude can have real benefit on clinical outcomes, individual healing, health system reputation, and financial incentives. In our changing health care landscape, there are now financial motivations to improve patient satisfaction. In addition, a connection can be drawn between our relationships with patients, their experience with an organization, and the subsequent philanthropic and charitable donation to that organization. This article describes one health care system's journey toward improved patient experience through service excellence infrastructure, standard processes, and expected service behaviors.

  18. International examples of excellence in nuclear power plant performance

    International Nuclear Information System (INIS)

    Hansen, K.F.

    1988-01-01

    The author's organization has been engaged in a study comparing the performance of light water reactors in six nations with major commitments to nuclear power. The countries involved include the Federal Republic of Germany, France, Japan, Sweden, Switzerland, and the United States. They have collected data on every LWR larger than 300 MWe for the ten year interval 1975-1984. The data was collected in a very detailed form including capacity losses due to scheduled events, forced outages, and regulatory outages. The author represents information about specific examples of excellent performance and presents some plausible lessons for general usage. The author proposes several ideas for the United States that might contribute toward excellence here

  19. Center of excellence in laser medicine. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Parrish, J.A.

    1992-09-01

    Achievements during the first six months of funding to prepare for a Center of Excellence in biomedical laser development include limited specific research projects within the Center`s three broad interest areas, and program development to establish the Center and its activities. Progress in the three interest areas -- new medical laser systems development, optical diagnostics, and photosensitization, is reported. Feasibility studies and prototype development were emphasized, to enhance establishing a substantial Center through future support. Specific projects are an optimized laser-catheter system for reversal of vasospasm; optical detection of major skin burn depth and cancers using fluorescent drugs, and photosensitization of vascular tissues. In addition, an interdepartmental Laser Center was established at MGH to enhance collaborations and institutional committment to the Center of Excellence. Competitive postdoctoral research fellowships, with provision for matching funds from other departments, have been announced.

  20. Quality New Mexico Performance Excellence Award Roadrunner Application 2016

    Energy Technology Data Exchange (ETDEWEB)

    Petru, Ernest Frank [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-07-06

    The Human Resources (HR) Division is a critical part of Los Alamos National Laboratory, an internationally recognized science and R&D facility with a specialized workforce of more than 10,000. The Laboratory’s mission is to solve national security challenges through scientific excellence. The HR Division partners with employees and managers to support the Laboratory in hiring, retaining, and motivating an exceptional workforce. The Laboratory is owned by the U.S. Department of Energy (DOE), with oversight by the DOE’s National Nuclear Security Administration (NNSA). In 2006, NNSA awarded the contract for managing and operating the Laboratory to Los Alamos National Security, LLC (LANS), and a for-profit consortium. This report expounds on performance excellence efforts, presenting a strategic plan and operations.

  1. Diseño de carteras con Excel®

    Directory of Open Access Journals (Sweden)

    Piñol Espasa, José-Agustín

    2013-12-01

    Full Text Available An Excel® workbook, containing three worksheets, is presented. The file allows performing financial portfolios using incorporated functions and VBA code (Visual Basic for Applications. The user must select the basic positions he/she wants to combine, and the program will supply analytical and graphical information about the portfolio’s yield at maturity. The workbook, named Carteras_Opciones.xlsm, is useful for traders at option markets, for investors as simulation tool, for finance courses and for people who enjoy Excel® spreadsheets. It is possible to download the xlsm file from the author’s website at the University of Valencia: www.uv.es/pinyol.

  2. ACTIVATED SLUDGE DESIGN ON MS.EXCEL 8.0

    Directory of Open Access Journals (Sweden)

    Köksal SARICAOĞLU

    2000-01-01

    Full Text Available In this study, the planing of the Activated Sludge Method used on Environmental Engineering, was done by MS Excel 8.0, which very commonly used for spread sheet design. The program contained five sections. They are; the "DATA" section to enter the available data for calculations, the "RESULTS" section to show the outcomes of calculations, the "DETERMINATION of DIMENSIONS" section to determine the dimensions of the reactor, the "CALCULATION of AIR DIFFUSER" section to calculate the dimensions and capacity of air diffuser and the "EVALUATION" section to evaluate the results of calculations according to the criteria. The aim of this study was, to demonstrate that every engineer ca do easily needed programs related to her or his field using Excel's functions although can not know about any program language.

  3. Integrated Manufacturing Strategy: A Prerequisite for Environmental Excellence

    OpenAIRE

    W. Rocky Newman; Mark D. Hanna; William E.Youngdahl

    1994-01-01

    This paper is based upon a framework which links the effective integration of manufacturing strategy into overall corporate strategy (Wheelwright and Hayes 1985) and corporate attainment of environmental excellence (Winsemius and Guntram 1992). By exploring the practical implications of this framework, the paper suggests that improvement of environmental performance may depend on adequate integration of manufacturing strategy into overall corporate strategy. Hence, situations may commonly exi...

  4. Applying Continuous Improvement in Order to Reach Operational Excellence

    OpenAIRE

    Ritamaki, Ari

    2017-01-01

    Research’s primary goal is to find out what are the success factors of continuous improvement as a change management discipline, and second goal is to clear out what role organizational culture and leadership have in this change in order to reach operational excellence. Personal and professional aim of this research is to produce operational manual type of guideline collection from continuous improvement targeted for small and middle sized companies, which are developing their change manageme...

  5. Excellence in fleet combat replacement squadrons: predicting carrier qualification success

    OpenAIRE

    Smith, Martin P.

    1988-01-01

    This thesis presents a two-part analysis of excellence criteria for fleet combat replacement squadrons. Part one focuses on the qualitative issues and management techniques identified in outstanding fleet combat replacement squadrons. Part two develops and presents a regression model for predicting a fleet replacement squadron pilot's carrier qualification grade. The model was derived using standard linear regression techniques and the SPSSx software package of the Naval Postgraduate School. ...

  6. PEP-II vacuum system pressure profile modeling using EXCEL

    International Nuclear Information System (INIS)

    Nordby, M.; Perkins, C.

    1994-06-01

    A generic, adaptable Microsoft EXCEL program to simulate molecular flow in beam line vacuum systems is introduced. Modeling using finite-element approximation of the governing differential equation is discussed, as well as error estimation and program capabilities. The ease of use and flexibility of the spreadsheet-based program is demonstrated. PEP-II vacuum system models are reviewed and compared with analytical models

  7. National Institute for Health and Clinical Excellence appraisal and ageism.

    Science.gov (United States)

    Stevens, Andrew; Doyle, Nick; Littlejohns, Peter; Docherty, Mary

    2012-05-01

    The requirements of the UK Equality Act 2010 and some high profile criticism for using a potentially ageist methodology have prompted the National Institute for Health and Clinical Excellence (NICE) to assess the processes and methodology it uses to make appraisal decisions. This paper argues that NICE has established rigorous systems to protect against ageist decisions, has no track record of ageism and is well placed to meet the requirements of new UK equality legislation.

  8. Role of Human Resource Strategy in Organizational Excellence

    OpenAIRE

    GHAZİ ASGAR, Mahsa

    2015-01-01

    Abstract. Background and purpose: In highly competitive environments, where competition is global and innovation is continuous, change has become a core competency of organization, This paper argues that integrating HR strategy and strategic planning is fundamental to achieving business excellence.Method: the present article has utilized the valid resources in the subject under study.Conclusion: all organisations need to develop HR strategies to support the integration of business planning wi...

  9. Quality improvement using the Baldrige Criteria for Organizational Performance Excellence.

    Science.gov (United States)

    DeJong, Douglas J

    2009-06-01

    The criteria needed to achieve the Malcolm Baldrige National Quality Award (MBNQA) are described. The MBNQA was created in 1987 to recognize quality and performance and to encourage excellence in American companies. In 2003, Saint Luke's Hospital, the largest hospital in the Saint Luke's Health System, received the MBNQA. In the years since, the hospital has continued to use the Baldrige approach and has pursued the award on the health-system level. The Baldrige Criteria for Organizational Performance Excellence provide a framework that focuses on obtaining the highest levels of organizational excellence. These criteria consist of seven categories-leadership; strategic planning; focus on patients, customers, and markets; measurement, analysis, and knowledge management; work-force focus; process management; and results. At Saint Luke's Hospital, a category leader was designated for each of the seven categories in order to fully apply the criteria to the organization. Pharmacy leaders worked closely with each category leader to ensure that the appropriate format was being followed and to contribute positively to the written application and the site visit conducted by MBNQA examiners. The MBNQA involves its own vernacular and pattern. Effort should be made to fully understand and embrace the path that the organization's leaders have chosen. Departmental activities should be placed in front of an individual's leadership so that he or she can play an active part in demonstrating quality-improvement success stories. The criteria for the MBNQA are structured around seven categories that form a framework by which any organization or department can structure its own pursuit of quality and excellence. Pharmacy leaders can play an important role in the successful pursuit of quality within their organization.

  10. Biplot and Singular Value Decomposition Macros for Excel©

    OpenAIRE

    Lipkovich, Ilya A.; Smith, Eric P.

    2002-01-01

    The biplot display is a graph of row and column markers obtained from data that forms a two-way table. The markers are calculated from the singular value decomposition of the data matrix. The biplot display may be used with many multivariate methods to display relationships between variables and objects. It is commonly used in ecological applications to plot relationships between species and sites. This paper describes a set of Excel macros that may be used to draw a biplot display based ...

  11. The biofuels excellence network; Rede de excelencia em biocombustiveis

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Paulo de Tarso; Nascimento Filho, Lenart Palmeira do; Campos, Michel Fabianski [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil); Freire, Luiz Gustavo de Melo [Accenture, Rio de Janeiro, RJ (Brazil)

    2008-07-01

    The organization of the Biofuels Excellence Network, inside PROMINP - the Program of Mobilization of the National Industry of Oil and Natural Gas, has the objective of improving the actions of technical innovation and management in the chain of Oil, Gas Natural and Biofuels, through the optimized use of physical, financial, technological resources, of information and staff, with maximum qualification in areas of the human knowledge, whose purpose is to make decisions on specific problems of improvement of processes and/or products, besides promoting actions for the development and reinforcement of the markets of ethanol and biodiesel. The organization of the Biofuels Excellence Network became necessary, in order to enable Brazil to reach vanguard standards in biofuels (ethanol and biodiesel) in a sustainable, competitive and environmentally responsible way. Among the main reasons for the creation of the Biofuels Excellence Network are: to speed up the acquisition of knowledge and innovation, through partnerships with academical, technological, and government institutions; to contribute with PETROBRAS Strategical Planning planned goals; to capture synergies through the accomplishment of Projects of the Strategical Partners interest; to create sustainable economic value as a result of the Network Projects; to foster specialized professional qualification for the alcohol industry. (author)

  12. Unique microstructure and excellent mechanical properties of ADI

    Directory of Open Access Journals (Sweden)

    Jincheng Liu

    2006-11-01

    Full Text Available Amongst the cast iron family, ADI has a unique microstructure and an excellent, optimised combination of mechanical properties. The main microstructure of ADI is ausferrite, which is a mixture ofextremely fine acicular ferrite and stable, high carbon austenite. There are two types of austenite in ADI:(1 the coarser and more equiaxed blocks of austenite between non-parallel acicular structures, which exist mainly in the last solidified area, and (2 the thin films of ustenite between the individual ferriteplatelets in the acicular structure. It is this unique microstructure, which gives ADI its excellent static and dynamic properties, and good low temperature impact toughness. The effect of microstructure on the mechanical properties is explained in more detail by examining the microstructure at the atomic scale. Considering the nanometer grain sizes, the unique microstructure, the excellent mechanical properties,good castability, (which enables near net shape components to be produced economically and in large volumes, and the fact that it can be 100% recycled, it is not overemphasized to call ADI a high-tech,nanometer and “green” material. ADI still has the potential to be further improved and its production and the number of applications for ADI will continue to grow, driven by the resultant cost savings over alternative materials.

  13. An EFQM excellence model for integrated healthcare governance.

    Science.gov (United States)

    Favaretti, Carlo; De Pieri, Paolo; Torri, Emanuele; Guarrera, Giovanni; Fontana, Fabrizio; Debiasi, Franco; Flor, Luciano

    2015-01-01

    The purpose of this paper is to account for a ten-year experience with the European Foundation for Quality Management (EFQM) Excellence Model implemented in the Trento Healthcare Trust. Since 2000, the EFQM Excellence Model provided an overarching framework to streamline business process governance, to support and improve its enablers and results. From 2000 to 2009, staff performed four internal (self) and four external EFQM-based assessments that provided guidance for an integrated management system. Over the years, key controls and assurances improved service quality through business planning, learning and practice cycles. Rising assessment ratings and improving results characterized the journey. The average self-assessment score (on a 1,000 points scale) was 290 in 2001, which increased to 610 in 2008. Since 2006, the Trust has been Recognized for Excellence (four stars). The organization improved significantly on customer satisfaction, people results and key service delivery and outcomes. The EFQM Model can act as an effective tool to meet governance demands and promote system-level results. The approach to integrated governance discussed here may support similar change processes in comparable organizations. The paper describes a unique experience when implementing EFQM within a large Italian healthcare system, which had a broader reach and lasted longer than any experience in Italian healthcare.

  14. Program Aplikasi Perhitungan Premi Asuransi Jiwa Dengan Macro Dan Excel Visual Basic for Application (Vba)

    OpenAIRE

    Nuryanto, Khamdan; Zaki, Solichin

    2012-01-01

    Microsoft Excel merupakan software yang salah satu fungsinya adalah sebagai basis data. Di dalam Microsoft Excel terdapat Macro yang dapat mengotomatisasi operator atau fungsi yang ada pada Microsoft Excel. Selain itu, di dalam Microsoft Excel juga terdapat Excel Visual Basic for Application (VBA) yang dapat digunakan untuk membuat program aplikasi. Tabel mortalitas yang digunakan untuk menghitung premi asuransi jiwa dibuat menjadi database pada Microsoft Excel, kemudian rumus-rumus yang digu...

  15. Identifying Central Bank Liquidity Super-Spreaders in Interbank Funds Networks

    NARCIS (Netherlands)

    Leon Rincon, C.E.; Machado, C.; Sarmiento Paipilla, N.M.

    2015-01-01

    We model the allocation of central bank liquidity among the participants of the interbank market by using network analysis’ metrics. Our analytical framework considers that a super-spreader simultaneously excels at receiving (borrowing) and distributing (lending) central bank’s liquidity for the

  16. High performance batteries with carbon nanomaterials and ionic liquids

    Science.gov (United States)

    Lu, Wen [Littleton, CO

    2012-08-07

    The present invention is directed to lithium-ion batteries in general and more particularly to lithium-ion batteries based on aligned graphene ribbon anodes, V.sub.2O.sub.5 graphene ribbon composite cathodes, and ionic liquid electrolytes. The lithium-ion batteries have excellent performance metrics of cell voltages, energy densities, and power densities.

  17. Comparison of molecular models of carbon monoxide for calculation of vapor-liquid equilibrium

    Directory of Open Access Journals (Sweden)

    Bibian Alonso Hoyos-Madrigal

    2015-01-01

    Full Text Available Existen varios modelos moleculares para el monóxido de carbono desarrollados a partir de diferentes mediciones experimentales. El objetivo de este trabajo es comparar los resultados que varios de estos modelos producen en el cálculo del equilibrio líquido-vapor en busca de recomendar qué modelo debe ser usado de acuerdo la propiedad y la fase que se desea calcular. Los modelos seleccionados corresponden a cuatro modelos no polares, con uno o dos sitios Lennard-Jones, y cuatro modelos polares, con dipolos o cargas parciales para representar la polaridad del monóxido de carbono. Simulaciones Monte Carlo en la versión Gibbs canónica (NVT-GEMC se emplearon para determinar las densidades de las fases en equilibrio, la presión de vapor y la entalpia de vaporización entre 80 y 130 K con cada uno de los modelos seleccionados. Se encontró que los modelos más complejos SVH, ANC y PGB, son los que mejor describen la densidad del líquido saturado (alrededor de 7% de desviación promedio, pero estos modelos generan desviaciones mayores al 40% para las propiedades del vapor y al 20% para la entalpia de vaporización. Por otro lado, el modelo no- polar BLF generó las menores desviaciones para la presión de saturación y la densidad del vapor (6.8 y 21.5%, respectivamente. Este modelo, al igual que el modelo HCB, produce desviaciones aceptables para la densidad del líquido y la entalpia de vaporización (entre 10 y 12%. Los modelos no polares BLF y HCB, que no requieren el cálculo de las interacciones de largo alcance, se pueden considerar como los modelos moleculares que presentan un balance satisfactorio entre desviaciones en los resultados y complejidad de cálculo.

  18. The Use of Operational Excellence Principles in a University Hospital

    Directory of Open Access Journals (Sweden)

    Eric R. Edelman

    2017-07-01

    Full Text Available The introduction of Operational Excellence in the Maastricht University Medical Center (MUMC+ has been the first of its kind and scale for a university hospital. The policy makers of the MUMC+ have combined different elements from various other business, management, and healthcare philosophies and frameworks into a unique mix. This paper summarizes the journey of developing this system and its most important aspects. Special attention is paid to the role of the operating rooms and the improvements that have taken place there, because of their central role in the working of the hospital. The MUMC+ is the leading tertiary healthcare center for the South-East region of The Netherlands and beyond. Regional, national, and international developments encouraged the MUMC+ to start significantly reorganizing its care processes from 2009 onward. First experiments with Lean Six Sigma and Business Modeling were combined with lessons learned from other centers around the world to form the MUMC+’s own type of Operational Excellence. At the time of writing, many improvement projects of different types have been successfully completed. Every single department in the hospital now uses Operational Excellence and design thinking in general as a method to develop new models of care. An evaluation in 2014 revealed several opportunities for improvement. A large number of projects were in progress, but 75% of all projects had not been completed, despite the first projects being initiated back in 2012. This led to a number of policy changes, mainly focusing on more intensive monitoring of projects and trying to do more improvement projects directly under the responsibility of the line manager. Focusing on patient value, continuous improvement, and the reduction of waste have proven to be very fitting principles for healthcare in general and specifically for application in a university hospital. Approaching improvement at a systems level while directly involving the

  19. The Use of Operational Excellence Principles in a University Hospital.

    Science.gov (United States)

    Edelman, Eric R; Hamaekers, Ankie E W; Buhre, Wolfgang F; van Merode, Godefridus G

    2017-01-01

    The introduction of Operational Excellence in the Maastricht University Medical Center (MUMC+) has been the first of its kind and scale for a university hospital. The policy makers of the MUMC+ have combined different elements from various other business, management, and healthcare philosophies and frameworks into a unique mix. This paper summarizes the journey of developing this system and its most important aspects. Special attention is paid to the role of the operating rooms and the improvements that have taken place there, because of their central role in the working of the hospital. The MUMC+ is the leading tertiary healthcare center for the South-East region of The Netherlands and beyond. Regional, national, and international developments encouraged the MUMC+ to start significantly reorganizing its care processes from 2009 onward. First experiments with Lean Six Sigma and Business Modeling were combined with lessons learned from other centers around the world to form the MUMC+'s own type of Operational Excellence. At the time of writing, many improvement projects of different types have been successfully completed. Every single department in the hospital now uses Operational Excellence and design thinking in general as a method to develop new models of care. An evaluation in 2014 revealed several opportunities for improvement. A large number of projects were in progress, but 75% of all projects had not been completed, despite the first projects being initiated back in 2012. This led to a number of policy changes, mainly focusing on more intensive monitoring of projects and trying to do more improvement projects directly under the responsibility of the line manager. Focusing on patient value, continuous improvement, and the reduction of waste have proven to be very fitting principles for healthcare in general and specifically for application in a university hospital. Approaching improvement at a systems level while directly involving the people on the work

  20. Buckling of liquid columns

    NARCIS (Netherlands)

    Habibi, M.; Rahmani, Y.; Bonn, D.; Ribe, N.M.

    2010-01-01

    Under appropriate conditions, a column of viscous liquid falling onto a rigid surface undergoes a buckling instability. Here we show experimentally and theoretically that liquid buckling exhibits a hitherto unsuspected complexity involving three different modes—viscous, gravitational, and

  1. Liquid medication administration

    Science.gov (United States)

    ... easily. Oral syringes have some advantages for giving liquid medicines. They are accurate. They are easy to ... cups are also a handy way to give liquid medicines. However, dosing errors have occurred with them. ...

  2. Liquid Effluent Retention Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The Liquid Effluent Retention Facility (LERF) is located in the central part of the Hanford Site. LERF is permitted by the State of Washington and has three liquid...

  3. Using Microsoft Office Excel 2007 to conduct generalized matching analyses.

    Science.gov (United States)

    Reed, Derek D

    2009-01-01

    The generalized matching equation is a robust and empirically supported means of analyzing relations between reinforcement and behavior. Unfortunately, no simple task analysis is available to behavior analysts interested in using the matching equation to evaluate data in clinical or applied settings. This technical article presents a task analysis for the use of Microsoft Excel to analyze and plot the generalized matching equation. Using a data-based case example and a step-by-step guide for completing the analysis, these instructions are intended to promote the use of quantitative analyses by researchers with little to no experience in quantitative analyses or the matching law.

  4. The Emergence and Impact of MNC Centres of Excellence

    DEFF Research Database (Denmark)

    Holm, Ulf; Pedersen, Torben

    This study explores an important element in the development of the multinational corporation. Whilst previously the parent company was seen as the centre, and the foreign subsidiaries as the periphery, today, it is recognized that different subsidiaries have different roles, and are linked to each...... they emerge and analysing their impact on corporate strategy. In the development of the multinational corporation different subsidiaries have different roles, and some become "Centres of Excellence" (COE) controlling resources on which other parts of the corporation depend. This work investigates COEs...

  5. 'Excellence' and Exclusion: The Individual Costs of Institutional Competitiveness.

    Science.gov (United States)

    Watermeyer, Richard; Olssen, Mark

    A performance-based funding system like the United Kingdom's 'Research Excellence Framework' (REF) symbolizes the re-rationalization of higher education according to neoliberal ideology and New Public Management technologies. The REF is also significant for disclosing the kinds of behaviour that characterize universities' response to government demands for research auditability. In this paper, we consider the casualties of what Henry Giroux (2014) calls "neoliberalism's war on higher education" or more precisely the deleterious consequences of non-participation in the REF. We also discuss the ways with which higher education's competition fetish, embodied within the REF, affects the instrumentalization of academic research and the diminution of academic freedom, autonomy and criticality.

  6. Getting 'Lean': hardwiring process excellence into Northeast Health.

    Science.gov (United States)

    Brown, Tricia; Duthe, Robert

    2009-01-01

    Many healthcare organizations are turning to the "Lean" Toyota Production System as a means to hardwire process excellence into their organizations. Northeast Health, an integrated delivery system in New York's capital region, introduced the Lean concept into its culture in 2004. After four years, the organization is beginning to see its staff hardwire Lean thinking into day-to-day behaviors. This paper focuses on the approach used by Northeast Health to introduce Lean concepts into its culture, challenges faced, lessons learned and the factors critical to success.

  7. Center of Excellence for Laser Applications in Medicine, Microlaser Microscope

    Energy Technology Data Exchange (ETDEWEB)

    Webb, R. H.

    2003-01-17

    The Center of Excellence for Laser Applications in Medicine at the Schepens Eye Research Institute (SERI) is a Center for: A core group of researchers who support each other and their various projects for real-time medical imaging and diagnostics in contiguous space at SERI. Clinical collaborators who participate in the core research at SERI, MEEI, and local ophthalmology practices, and at associated sites around the world. Industrial partners who transfer our technology to commercial products that will reach clinical usage everywhere. Students, post-doctoral associates and medical fellows who work with us and learn how to practice real-time medical imaging and diagnostics.

  8. Pursuit of excellence in F/H operator performance

    International Nuclear Information System (INIS)

    Keelan, B.; Curle, B.

    1996-01-01

    Performance of any fuel handling system is heavily dependent on the performance of the system operators. Sadly, this topic often receives little attention until incidents occur. Darlington has taken a proactive approach designed to reach and maintain excellent operator performance. Expectations and Standards are generated and published. A detailed, goal-oriented, auditable training program, which includes hands-on training modules, ensures operators reach the standards before qualifications are granted. Refresher courses maintain current skills. A depersonalized, computerized reporting system ensures training and standards are updated to match current situations. (author). 1 fig

  9. How to audit a business process excellence implementation?

    DEFF Research Database (Denmark)

    Rytter, Niels; Knudby, Torben; Tan, Kim Hua

    2011-01-01

    Adopting Business Process Excellence (BPEX) practices successfully might appear straight forward, but studies report that few firms achieve the desired objectives. They produce islands of improvements, but fail to sustain the more long term effort and reap the full benefits of their investments....... To address the gap, this paper presents a new, integrative BPEX audit method which organizations can use to benchmark their ongoing implementation efforts and results, evaluate progress, and identify specific actions to be done with the aim of developing not only a short term impact, but also long term...

  10. Stimulating Manufacturing Excellence through University-Industry Interaction

    DEFF Research Database (Denmark)

    Riis, Jens Ove

    2001-01-01

    This paper considers what a university engineering school can do to stimulate manufacturing excellence in industry. Aalborg University, with its unique use of problem-based learning methods, is used as a case example. This approach is also embedded in a new research initiative, the Centre...... for Industrial Production. Examples of industry involvement in research and development projects are given. Such university–industry collaboration will not only benefit the development of competencies in large and small industrial enterprises, but will also provide a laboratory setting for the study...... of integration and implementation. The engineering problem-solving approach helps to identify university core competencies and suggests a new research agenda....

  11. An Excel Workbook for Identifying Redox Processes in Ground Water

    Science.gov (United States)

    Jurgens, Bryant C.; McMahon, Peter B.; Chapelle, Francis H.; Eberts, Sandra M.

    2009-01-01

    The reduction/oxidation (redox) condition of ground water affects the concentration, transport, and fate of many anthropogenic and natural contaminants. The redox state of a ground-water sample is defined by the dominant type of reduction/oxidation reaction, or redox process, occurring in the sample, as inferred from water-quality data. However, because of the difficulty in defining and applying a systematic redox framework to samples from diverse hydrogeologic settings, many regional water-quality investigations do not attempt to determine the predominant redox process in ground water. Recently, McMahon and Chapelle (2008) devised a redox framework that was applied to a large number of samples from 15 principal aquifer systems in the United States to examine the effect of redox processes on water quality. This framework was expanded by Chapelle and others (in press) to use measured sulfide data to differentiate between iron(III)- and sulfate-reducing conditions. These investigations showed that a systematic approach to characterize redox conditions in ground water could be applied to datasets from diverse hydrogeologic settings using water-quality data routinely collected in regional water-quality investigations. This report describes the Microsoft Excel workbook, RedoxAssignment_McMahon&Chapelle.xls, that assigns the predominant redox process to samples using the framework created by McMahon and Chapelle (2008) and expanded by Chapelle and others (in press). Assignment of redox conditions is based on concentrations of dissolved oxygen (O2), nitrate (NO3-), manganese (Mn2+), iron (Fe2+), sulfate (SO42-), and sulfide (sum of dihydrogen sulfide [aqueous H2S], hydrogen sulfide [HS-], and sulfide [S2-]). The logical arguments for assigning the predominant redox process to each sample are performed by a program written in Microsoft Visual Basic for Applications (VBA). The program is called from buttons on the main worksheet. The number of samples that can be analyzed

  12. WASP (Write a Scientific Paper) using Excel - 4: Histograms.

    Science.gov (United States)

    Grech, Victor

    2018-01-12

    Plotting data into graphs is a crucial step in data analysis as part of an initial descriptive statistics exercise since it gives the researcher an overview of the shape and nature of the data. Outlier values may also be identified, and these may be incorrect data, or true and important outliers. This paper explains how to access Microsoft Excel's Analysis Toolpak and provides some pointers for the utilisation of the histogram tool within the Toolpak. Copyright © 2018. Published by Elsevier B.V.

  13. Nuclear Information and Documentation Center (CIDN): in search for excellence

    International Nuclear Information System (INIS)

    Romandia G, M.R.L.

    1994-01-01

    The present situation in the National Institute of Nuclear Research (ININ) implies both the organic reestructuration and the redefinition of objectives: in congruence with this evolution, the nuclear information and documentation center (CIDN) has to be adapted to the information needs that will require the new researching lines and at the same time look for the operating excellence in its services and activities. This paper is made with the purpose to do some considerations and proposals about the internal organization of CIDN through the quality circles and actions intended to reinforce the work perform by the information centers network of energetic sector (IMP, ININ, IIE). (Author)

  14. Microsoft® Office Excel® 2007 Inside Out

    CERN Document Server

    Dodge, Mark

    2009-01-01

    You're beyond the basics, so dive in and really put your spreadsheet skills to work! This supremely organized reference is packed with hundreds of timesaving solutions, troubleshooting tips, and workarounds. It's all muscle and no fluff. Discover how the experts tackle Excel 2007-and challenge yourself to new levels of mastery!Learn expert techniques for designing powerful spreadsheetsApply built-in functions-or write your own-and carry out complex calculationsUse rich charting capabilities and new SmartArt graphics to visually represent dataPerform sophisticated data analysis: financial, stat

  15. Integrated management system laying a foundation for excellence

    International Nuclear Information System (INIS)

    Brissette, S.; Vincent, D.

    2009-01-01

    Integration in its simplest form involves seamless coordination between organizational elements such as organization structure, processes, systems and documents. This paper discusses the concept of integration in regards to managed systems and examines practical issues of marrying evolving standards to organizational design and overall governance. Bruce Power's experience in developing its Management System into a more integrated approach is described. Leadership sponsorship of an integrated programmatic approach using a Governance, Oversight, Support and Perform (GOSP) model of accountability framework within the Management System has been a critical success factor in Bruce Power's journey towards achieving operational excellence. (author)

  16. Center of Excellence in laser medicine. Progress performance report

    Energy Technology Data Exchange (ETDEWEB)

    Parrish, J.A.

    1993-04-29

    Achievements during the last 12 months of funding to initiate a Center of Excellence in biomedical laser development include: seven specific research projects within the Center`s three broad interest areas, and program development to establish the MGH Laser Center and its activities. Progress in the three interest areas namely new medical laser systems development, optical diagnostics and photo sensitization is reported. Feasibility studies and prototype development were emphasized, to enhance establishing a substantial Center through future support. Specific projects are outlined below. In addition, the interdepartmental MGH Laser Center`s activities and accomplishments.

  17. The Dartmouth Center for Cancer Nanotechnology Excellence: magnetic hyperthermia.

    Science.gov (United States)

    Baker, Ian; Fiering, Steve N; Griswold, Karl E; Hoopes, P Jack; Kekalo, Katerina; Ndong, Christian; Paulsen, Keith; Petryk, Alicea A; Pogue, Brian; Shubitidze, Fridon; Weaver, John

    2015-01-01

    The Dartmouth Center for Cancer Nanotechnology Excellence - one of nine funded by the National Cancer Institute as part of the Alliance for Nanotechnology in Cancer - focuses on the use of magnetic nanoparticles for cancer diagnostics and hyperthermia therapy. It brings together a diverse team of engineers and biomedical researchers with expertise in nanomaterials, molecular targeting, advanced biomedical imaging and translational in vivo studies. The goal of successfully treating cancer is being approached by developing nanoparticles, conjugating them with Fabs, hyperthermia treatment, immunotherapy and sensing treatment response.

  18. Inserting Phase Change Lines into Microsoft Excel® Graphs.

    Science.gov (United States)

    Dubuque, Erick M

    2015-10-01

    Microsoft Excel® is a popular graphing tool used by behavior analysts to visually display data. However, this program is not always friendly to the graphing conventions used by behavior analysts. For example, adding phase change lines has typically been a cumbersome process involving the insertion of line objects that do not move when new data is added to a graph. The purpose of this article is to describe a novel way to add phase change lines that move when new data is added and when graphs are resized.

  19. Activity scheduling through gantt charts in an ms excel spreadsheet

    Directory of Open Access Journals (Sweden)

    Juan P. Caballero Villalobos

    2011-01-01

    con personas de disimiles grados de escolaridad. Este trabajo muestra los fundamentos de implementación de un sencillo desarrollo informático para la construcción de diagramas Gantt de uso conveniente para apoyar el desarrollo técnico del proceso de toma de decisiones en compañías o personas que no cuentan con la posibilidad de adquirir sofisticados recursos informáticos. El trabajo describe detalladamente la implementación en Visual Basic para Aplicaciones y adicionalmente muestra el uso del complemento solver de Excel invocado desde macros de VBA para solucionar los modelos matemáticos implementados.

  20. Stretchable and Soft Electronics using Liquid Metals.

    Science.gov (United States)

    Dickey, Michael D

    2017-07-01

    The use of liquid metals based on gallium for soft and stretchable electronics is discussed. This emerging class of electronics is motivated, in part, by the new opportunities that arise from devices that have mechanical properties similar to those encountered in the human experience, such as skin, tissue, textiles, and clothing. These types of electronics (e.g., wearable or implantable electronics, sensors for soft robotics, e-skin) must operate during deformation. Liquid metals are compelling materials for these applications because, in principle, they are infinitely deformable while retaining metallic conductivity. Liquid metals have been used for stretchable wires and interconnects, reconfigurable antennas, soft sensors, self-healing circuits, and conformal electrodes. In contrast to Hg, liquid metals based on gallium have low toxicity and essentially no vapor pressure and are therefore considered safe to handle. Whereas most liquids bead up to minimize surface energy, the presence of a surface oxide on these metals makes it possible to pattern them into useful shapes using a variety of techniques, including fluidic injection and 3D printing. In addition to forming excellent conductors, these metals can be used actively to form memory devices, sensors, and diodes that are completely built from soft materials. The properties of these materials, their applications within soft and stretchable electronics, and future opportunities and challenges are considered. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.