Dependence on sphere size of the phase behavior of mixtures of rods and spheres

NASA Astrophysics Data System (ADS)

Urakami, Naohito; Imai, Masayuki

2003-07-01

By the addition of chondroitin sulfate (Chs) to the aqueous suspension of tobacco mosaic virus (TMV), the aggregation of TMV occurs at very dilute TMV concentration compared with the addition of polyethylene oxide (PEO). The difference of physical behavior between Chs and PEO is the chain conformation in solution. The Chs chain has a semirigid nature, whereas the PEO chain has a flexible nature. In this study, the Chs and PEO chains are simplified to spherical particles having different size, and we use the spherocylinder model for TMV particle. The effect of the sphere size on the phase behaviors in the mixtures of rods and spheres is investigated by Monte Carlo simulations. By the addition of small spheres, the system transforms from the miscible isotropic phase to the miscible nematic phase. On the other hand, by the addition of large spheres, the system changes from the miscible isotropic phase to the immiscible nematic phase through the immiscible isotropic phase. The different phase behaviors between the small and the large spheres originate from the difference of overlapping volume of the depletion zone. In addition, we perform the Monte Carlo simulations in the case that semirigid chains are used as the Chs chain models. The same phase behaviors are observed as the mixtures of rods and large spheres. Thus the sphere model captures the phase behaviors of rod and polymer mixture systems.

Smectic phases in hard particle mixtures: Koda's theory

NASA Astrophysics Data System (ADS)

Vesely, Franz J.

Mixtures of parallel linear particles and spheres tend to demix upon compression. The linear species usually concentrates in regular layers, thus forming a smectic phase. With increasing concentration of spheres this 'smectic demixing' transition occurs at ever lower packing densities. For the specific case of hard spherocylinders and spheres Koda et al. [T. Koda, M. Numajiri, S. Ikeda, J. Phys. Jap., 65, 3551 (1996)] have explained the layering effect in terms of a second virial approximation to the free energy. We extend this approach from spherocylinders to other linear particles, namely fused spheres, ellipsoids and sphero-ellipsoids.

Hydration entropy change from the hard sphere model.

PubMed

Graziano, Giuseppe; Lee, Byungkook

2002-12-10

The gas to liquid transfer entropy change for a pure non-polar liquid can be calculated quite accurately using a hard sphere model that obeys the Carnahan-Starling equation of state. The same procedure fails to produce a reasonable value for hydrogen bonding liquids such as water, methanol and ethanol. However, the size of the molecules increases when the hydrogen bonds are turned off to produce the hard sphere system and the volume packing density rises. We show here that the hard sphere system that has this increased packing density reproduces the experimental transfer entropy values rather well. The gas to water transfer entropy values for small non-polar hydrocarbons is also not reproduced by a hard sphere model, whether one uses the normal (2.8 A diameter) or the increased (3.2 A) size for water. At least part of the reason that the hard sphere model with 2.8 A size water produces too small entropy change is that the size of water is too small for a system without hydrogen bonds. The reason that the 3.2 A model also produces too small entropy values is that this is an overly crowded system and that the free volume introduced in the system by the addition of a solute molecule produces too much of a relief to this crowding. A hard sphere model, in which the free volume increase is limited by requiring that the average surface-to-surface distance between the solute and water molecules is the same as that between the increased-size water molecules, does approximately reproduce the experimental hydration entropy values. Copyright 2002 Elsevier Science B.V.

Transport coefficients of hard-sphere mixtures. III. Diameter ratio 0. 4 and mass ratio 0. 03 at high fluid density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erpenbeck, J.J.

1993-07-01

The equation of state and the transport coefficients of shear viscosity, thermal conductivity, thermal diffusion, and mutal diffusion are estimated for a binary, equimolar mixture of hard spheres having a diameter ratio of 0.4 and a mass ratio of 0.03 at volumes in the range 1.7[ital V][sub 0] to 3[ital V][sub 0] ([ital V][sub 0]=1/2 [radical]2 N[ital tsum][sub [ital a]x[ital a

Coordinated Hard Sphere Mixture (CHaSM): A fast approximate model for oxide and silicate melts at extreme conditions

NASA Astrophysics Data System (ADS)

Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

2015-12-01

Recent first-principles calculations (e.g. Stixrude, 2009; de Koker, 2013), shock-wave experiments (Mosenfelder, 2009), and diamond-anvil cell investigations (Sanloup, 2013) indicate that silicate melts undergo complex structural evolution at high pressure. The observed increase in cation-coordination (e.g. Karki, 2006; 2007) induces higher compressibilities and lower adiabatic thermal gradients in melts as compared with their solid counterparts. These properties are crucial for understanding the evolution of impact-generated magma oceans, which are dominated by the poorly understood behavior of silicates at mantle pressures and temperatures (e.g. Stixrude et al. 2009). Probing these conditions is difficult for both theory and experiment, especially given the large compositional space (MgO-SiO2-FeO-Al2O3-etc). We develop a new model to understand and predict the behavior of oxide and silicate melts at extreme P-T conditions (Wolf et al., 2015). The Coordinated Hard Sphere Mixture (CHaSM) extends the Hard Sphere mixture model, accounting for the range of coordination states for each cation in the liquid. Using approximate analytic expressions for the hard sphere model, this fast statistical method compliments classical and first-principles methods, providing accurate thermodynamic and structural property predictions for melts. This framework is applied to the MgO system, where model parameters are trained on a collection of crystal polymorphs, producing realistic predictions of coordination evolution and the equation of state of MgO melt over a wide P-T range. Typical Mg-coordination numbers are predicted to evolve continuously from 5.25 (0 GPa) to 8.5 (250 GPa), comparing favorably with first-principles Molecular Dynamics (MD) simulations. We begin extending the model to a simplified mantle chemistry using empirical potentials (generally accurate over moderate pressure ranges, <~30 GPa), yielding predictions rooted in statistical representations of melt structure

Correlation and prediction of the transport properties of refrigerants using two modified rough hard-sphere models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teja, A.S.; King, R.K.; Sun, T.F.

1999-01-01

Two methods are presented for the correlation and prediction of the viscosities and thermal conductivities of refrigerants R11, R12, R22, R32, R124, R125, R134a, R141b, and R152 and their mixtures. The first (termed RHS1) is a modified rough-hard-sphere method based on the smooth hard-sphere correlations of Assael et al. The method requires two or three parameters for characterizing each refrigerant but is able to correlate transport properties over wide ranges of pressure and temperature. The second method (RHS2) is also a modified rough-hard-sphere method, but based on an effective hard-sphere diameter for Lennard-Jones (LJ) fluids. The LJ parameters and themore » effective hard-sphere diameter required in this method are determined from a knowledge of the density-temperature behavior of the fluid at saturation. Comparisons with the rough-hard-sphere method of Assael and co-workers (RHS3) are shown. They also show that the RHS2 method can be used to correlate as well as predict the transport properties of refrigerants.« less

Hard sphere packings within cylinders.

PubMed

Fu, Lin; Steinhardt, William; Zhao, Hao; Socolar, Joshua E S; Charbonneau, Patrick

2016-03-07

Arrangements of identical hard spheres confined to a cylinder with hard walls have been used to model experimental systems, such as fullerenes in nanotubes and colloidal wire assembly. Finding the densest configurations, called close packings, of hard spheres of diameter σ in a cylinder of diameter D is a purely geometric problem that grows increasingly complex as D/σ increases, and little is thus known about the regime for D > 2.873σ. In this work, we extend the identification of close packings up to D = 4.00σ by adapting Torquato-Jiao's adaptive-shrinking-cell formulation and sequential-linear-programming (SLP) technique. We identify 17 new structures, almost all of them chiral. Beyond D ≈ 2.85σ, most of the structures consist of an outer shell and an inner core that compete for being close packed. In some cases, the shell adopts its own maximum density configuration, and the stacking of core spheres within it is quasiperiodic. In other cases, an interplay between the two components is observed, which may result in simple periodic structures. In yet other cases, the very distinction between the core and shell vanishes, resulting in more exotic packing geometries, including some that are three-dimensional extensions of structures obtained from packing hard disks in a circle.

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules

NASA Astrophysics Data System (ADS)

Jover, J.; Haslam, A. J.; Galindo, A.; Jackson, G.; Müller, E. A.

2012-10-01

We present a continuous pseudo-hard-sphere potential based on a cut-and-shifted Mie (generalized Lennard-Jones) potential with exponents (50, 49). Using this potential one can mimic the volumetric, structural, and dynamic properties of the discontinuous hard-sphere potential over the whole fluid range. The continuous pseudo potential has the advantage that it may be incorporated directly into off-the-shelf molecular-dynamics code, allowing the user to capitalise on existing hardware and software advances. Simulation results for the compressibility factor of the fluid and solid phases of our pseudo hard spheres are presented and compared both to the Carnahan-Starling equation of state of the fluid and published data, the differences being indistinguishable within simulation uncertainty. The specific form of the potential is employed to simulate flexible chains formed from these pseudo hard spheres at contact (pearl-necklace model) for mc = 4, 5, 7, 8, 16, 20, 100, 201, and 500 monomer segments. The compressibility factor of the chains per unit of monomer, mc, approaches a limiting value at reasonably small values, mc < 50, as predicted by Wertheim's first order thermodynamic perturbation theory. Simulation results are also presented for highly asymmetric mixtures of pseudo hard spheres, with diameter ratios of 3:1, 5:1, 20:1 over the whole composition range.

Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules.

PubMed

Jover, J; Haslam, A J; Galindo, A; Jackson, G; Müller, E A

2012-10-14

We present a continuous pseudo-hard-sphere potential based on a cut-and-shifted Mie (generalized Lennard-Jones) potential with exponents (50, 49). Using this potential one can mimic the volumetric, structural, and dynamic properties of the discontinuous hard-sphere potential over the whole fluid range. The continuous pseudo potential has the advantage that it may be incorporated directly into off-the-shelf molecular-dynamics code, allowing the user to capitalise on existing hardware and software advances. Simulation results for the compressibility factor of the fluid and solid phases of our pseudo hard spheres are presented and compared both to the Carnahan-Starling equation of state of the fluid and published data, the differences being indistinguishable within simulation uncertainty. The specific form of the potential is employed to simulate flexible chains formed from these pseudo hard spheres at contact (pearl-necklace model) for m(c) = 4, 5, 7, 8, 16, 20, 100, 201, and 500 monomer segments. The compressibility factor of the chains per unit of monomer, m(c), approaches a limiting value at reasonably small values, m(c) < 50, as predicted by Wertheim's first order thermodynamic perturbation theory. Simulation results are also presented for highly asymmetric mixtures of pseudo hard spheres, with diameter ratios of 3:1, 5:1, 20:1 over the whole composition range.

Dendritic Growth of Hard-Sphere Crystals. Experiment 34

NASA Technical Reports Server (NTRS)

Russel, W. B.; Chaikin, P. M.; Zhu, Ji-Xiang; Meyer, W. V.; Rogers, R.

1998-01-01

Recent observations of the disorder-order transition for colloidal hard spheres under microgravity revealed dendritic crystallites roughly 1-2 mm in size for samples in the coexistence region of the phase diagram. Order-of-magnitude estimates rationalize the absence of large or dendritic crystals under normal gravity and their stability to annealing in microgravity. A linear stability analysis of the Ackerson and Schaetzel model for crystallization of hard spheres establishes the domain of instability for diffusion-limited growth at small supersaturations. The relationship between hard-sphere and molecular crystal growth is established and exploited to relate the predicted linear instability to the well-developed dendrites observed.

On the impossibility of defining adhesive hard spheres as sticky limit of a hard-sphere-Yukawa potential.

PubMed

Gazzillo, Domenico

2011-03-28

For fluids of molecules with short-ranged hard-sphere-Yukawa (HSY) interactions, it is proven that the Noro-Frenkel "extended law of corresponding states" cannot be applied down to the vanishing attraction range, since the exact HSY second virial coefficient diverges in such a limit. It is also shown that, besides Baxter's original approach, a fully correct alternative definition of "adhesive hard spheres" can be obtained by taking the vanishing-range-limit (sticky limit) not of a Yukawa tail, as is commonly done, but of a slightly different potential with a logarithmic-Yukawa attraction.

A Grand Canonical Monte Carlo simulation program for computing ion distributions around biomolecules in hard sphere solvents

DOE Office of Scientific and Technical Information (OSTI.GOV)

The GIBS software program is a Grand Canonical Monte Carlo (GCMC) simulation program (written in C++) that can be used for 1) computing the excess chemical potential of ions and the mean activity coefficients of salts in homogeneous electrolyte solutions; and, 2) for computing the distribution of ions around fixed macromolecules such as, nucleic acids and proteins. The solvent can be represented as neutral hard spheres or as a dielectric continuum. The ions are represented as charged hard spheres that can interact via Coulomb, hard-sphere, or Lennard-Jones potentials. In addition to hard-sphere repulsions, the ions can also be made tomore » interact with the solvent hard spheres via short-ranged attractive square-well potentials.« less

Brownian versus Newtonian devitrification of hard-sphere glasses

NASA Astrophysics Data System (ADS)

Montero de Hijes, Pablo; Rosales-Pelaez, Pablo; Valeriani, Chantal; Pusey, Peter N.; Sanz, Eduardo

2017-08-01

In a recent molecular dynamics simulation work it has been shown that glasses composed of hard spheres crystallize via cooperative, stochastic particle displacements called avalanches [E. Sanz et al., Proc. Natl. Acad. Sci. USA 111, 75 (2014), 10.1073/pnas.1308338110]. In this Rapid Communication we investigate if such a devitrification mechanism is also present when the dynamics is Brownian rather than Newtonian. The research is motivated in part by the fact that colloidal suspensions, an experimental realization of hard-sphere systems, undergo Brownian motion. We find that Brownian hard-sphere glasses do crystallize via avalanches with very similar characteristics to those found in the Newtonian case. We briefly discuss the implications of these findings for experiments on colloids.

Steady Shear Viscosities of Two Hard Sphere Colloidal Dispersions

NASA Astrophysics Data System (ADS)

Cheng, Zhengdong; Chaikin, Paul M.; Phan, See-Eng; Russel, William B.; Zhu, Jixiang

1996-03-01

Though hard spheres have the simplest inter-particle potential, the many body hydrodynamic interactions are complex and the rheological properties of dispersions are not fully understood in the concentrated regime. We studied two model systems: colloidal poly-(Methyl Methacrylate) spheres with a grafted layer of poly-(12-hydroxy stearic acid) (PMMA/PHSA) and spherical Silica particles (PST-5, Nissan Chemical Industries, Ltd, Tokyo, Japan). Steady shear viscosities were measured by a Zimm viscometer. The high shear relative viscosity of the dispersions compares well with other hard sphere systems, but the low shear relative viscosity of PMMA/PHSA dispersions is η / η 0 = 50 at φ = 0.5 , higher than η / η 0 = 22 for other hard sphere systems, consistent with recently published data (Phys. Rev. Lett. 75(1995)958). Bare Silica spheres are used to clarify the effect of the grafted layer. With the silica spheres, volume fraction can be determined independent of intrinsic viscosity measurements; also, higher concentrated dispersions can be made.

Scaled Particle Theory for Multicomponent Hard Sphere Fluids Confined in Random Porous Media.

PubMed

Chen, W; Zhao, S L; Holovko, M; Chen, X S; Dong, W

2016-06-23

The formulation of scaled particle theory (SPT) is presented for a quite general model of fluids confined in a random porous media, i.e., a multicomponent hard sphere (HS) fluid in a multicomponent hard sphere or a multicomponent overlapping hard sphere (OHS) matrix. The analytical expressions for pressure, Helmholtz free energy, and chemical potential are derived. The thermodynamic consistency of the proposed theory is established. Moreover, we show that there is an isomorphism between the SPT for a multicomponent system and that for a one-component system. Results from grand canonical ensemble Monte Carlo simulations are also presented for a binary HS mixture in a one-component HS or a one-component OHS matrix. The accuracy of various variants derived from the basic SPT formulation is appraised against the simulation results. Scaled particle theory, initially formulated for a bulk HS fluid, has not only provided an analytical tool for calculating thermodynamic properties of HS fluid but also helped to gain very useful insight for elaborating other theoretical approaches such as the fundamental measure theory (FMT). We expect that the general SPT for multicomponent systems developed in this work can contribute to the study of confined fluids in a similar way.

Solution of the mean spherical approximation for polydisperse multi-Yukawa hard-sphere fluid mixture using orthogonal polynomial expansions

NASA Astrophysics Data System (ADS)

Kalyuzhnyi, Yurij V.; Cummings, Peter T.

2006-03-01

The Blum-Høye [J. Stat. Phys. 19 317 (1978)] solution of the mean spherical approximation for a multicomponent multi-Yukawa hard-sphere fluid is extended to a polydisperse multi-Yukawa hard-sphere fluid. Our extension is based on the application of the orthogonal polynomial expansion method of Lado [Phys. Rev. E 54, 4411 (1996)]. Closed form analytical expressions for the structural and thermodynamic properties of the model are presented. They are given in terms of the parameters that follow directly from the solution. By way of illustration the method of solution is applied to describe the thermodynamic properties of the one- and two-Yukawa versions of the model.

A general mixture theory. I. Mixtures of spherical molecules

NASA Astrophysics Data System (ADS)

Hamad, Esam Z.

1996-08-01

We present a new general theory for obtaining mixture properties from the pure species equations of state. The theory addresses the composition and the unlike interactions dependence of mixture equation of state. The density expansion of the mixture equation gives the exact composition dependence of all virial coefficients. The theory introduces multiple-index parameters that can be calculated from binary unlike interaction parameters. In this first part of the work, details are presented for the first and second levels of approximations for spherical molecules. The second order model is simple and very accurate. It predicts the compressibility factor of additive hard spheres within simulation uncertainty (equimolar with size ratio of three). For nonadditive hard spheres, comparison with compressibility factor simulation data over a wide range of density, composition, and nonadditivity parameter, gave an average error of 2%. For mixtures of Lennard-Jones molecules, the model predictions are better than the Weeks-Chandler-Anderson perturbation theory.

Physics of Hard Spheres Experiment (PhaSE) or "Making Jello in Space"

NASA Technical Reports Server (NTRS)

Ling, Jerri S.; Doherty, Michael P.

1998-01-01

The Physics of Hard Spheres Experiment (PHaSE) is a highly successful experiment that flew aboard two shuttle missions to study the transitions involved in the formation of jellolike colloidal crystals in a microgravity environment. A colloidal suspension, or colloid, consists of fine particles, often having complex interactions, suspended in a liquid. Paint, ink, and milk are examples of colloids found in everyday life. In low Earth orbit, the effective force of gravity is thousands of times less than at the Earth's surface. This provides researchers a way to conduct experiments that cannot be adequately performed in an Earth-gravity environment. In microgravity, colloidal particles freely interact without the complications of settling that occur in normal gravity on Earth. If the particle interactions within these colloidal suspensions could be predicted and accurately modeled, they could provide the key to understanding fundamental problems in condensed matter physics and could help make possible the development of wonderful new "designer" materials. Industries that make semiconductors, electro-optics, ceramics, and composites are just a few that may benefit from this knowledge. Atomic interactions determine the physical properties (e.g., weight, color, and hardness) of ordinary matter. PHaSE uses colloidal suspensions of microscopic solid plastic spheres to model the behavior of atomic interactions. When uniformly sized hard spheres suspended in a fluid reach a certain concentration (volume fraction), the particle-fluid mixture changes from a disordered fluid state, in which the spheres are randomly organized, to an ordered "crystalline" state, in which they are structured periodically. The thermal energy of the spheres causes them to form ordered arrays, analogous to crystals. Seven of the eight PHaSE samples ranged in volume fraction from 0.483 to 0.624 to cover the range of interest, while one sample, having a concentration of 0.019, was included for

Extension of the BMCSL equation of state for hard spheres to the metastable disordered region: Application to the SAFT approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paricaud, P.

2015-07-28

A simple modification of the Boublík-Mansoori-Carnahan-Starling-Leland equation of state is proposed for an application to the metastable disordered region. The new model has a positive pole at the jamming limit and can accurately describe the molecular simulation data of pure hard in the stable fluid region and along the metastable branch. The new model has also been applied to binary mixtures hard spheres, and an excellent description of the fluid and metastable branches can be obtained by adjusting the jamming packing fraction. The new model for hard sphere mixtures can be used as the repulsive term of equations of statemore » for real fluids. In this case, the modified equations of state give very similar predictions of thermodynamic properties as the original models, and one can remove the multiple liquid density roots observed for some versions of the Statistical Associating Fluid Theory (SAFT) at low temperature without any modification of the dispersion term.« less

Simple heuristic for the viscosity of polydisperse hard spheres

NASA Astrophysics Data System (ADS)

Farr, Robert S.

2014-12-01

We build on the work of Mooney [Colloids Sci. 6, 162 (1951)] to obtain an heuristic analytic approximation to the viscosity of a suspension any size distribution of hard spheres in a Newtonian solvent. The result agrees reasonably well with rheological data on monodispserse and bidisperse hard spheres, and also provides an approximation to the random close packing fraction of polydisperse spheres. The implied packing fraction is less accurate than that obtained by Farr and Groot [J. Chem. Phys. 131(24), 244104 (2009)], but has the advantage of being quick and simple to evaluate.

Hard sphere perturbation theory for thermodynamics of soft-sphere model liquid

NASA Astrophysics Data System (ADS)

Mon, K. K.

2001-09-01

It is a long-standing consensus in the literature that hard sphere perturbation theory (HSPT) is not accurate for dense soft sphere model liquids, interacting with repulsive r-n pair potentials for small n. In this paper, we show that if the intrinsic error of HSPT for soft sphere model liquids is accounted for, then this is not completely true. We present results for n=4, 6, 9, 12 which indicate that, even first order variational HSPT can provide free energy upper bounds to within a few percent at densities near freezing when corrected for the intrinsic error of the HSPT.

Hard Spheres on the Primitive Surface

NASA Astrophysics Data System (ADS)

Dotera, Tomonari; Takahashi, Yusuke

2015-03-01

Recently hierarchical structures associated with the gyroid in several soft-matter systems have been reported. One of fundamental questions is regular arrangement or tiling on minimal surfaces. We have found certain numbers of hard spheres per unit cell on the gyroid surface are entropically self-organized. Here, new results for the primitive surface are presented. 56/64/72 per unit cell on the primitive minimal surface are entropically self-organized. Numerical evidences for the fluid-solid transition as a function of hard sphere radius are obtained in terms of the acceptance ratio of Monte Carlo moves and order parameters. These arrangements, which are the extensions of the hexagonal arrangement on a flat surface, can be viewed as hyperbolic tiling on the Poincaré disk with a negative Gaussian curvature.

Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic.

PubMed

Chaudhari, Mangesh I; Holleran, Sinead A; Ashbaugh, Henry S; Pratt, Lawrence R

2013-12-17

The osmotic second virial coefficients, B2, for atomic-sized hard spheres in water are attractive (B2 < 0) and become more attractive with increasing temperature (ΔB2/ΔT < 0) in the temperature range 300 K ≤ T ≤ 360 K. Thus, these hydrophobic interactions are attractive and endothermic at moderate temperatures. Hydrophobic interactions between atomic-sized hard spheres in water are more attractive than predicted by the available statistical mechanical theory. These results constitute an initial step toward detailed molecular theory of additional intermolecular interaction features, specifically, attractive interactions associated with hydrophobic solutes.

Thermal diffusion behavior of hard-sphere suspensions.

PubMed

Ning, Hui; Buitenhuis, Johan; Dhont, Jan K G; Wiegand, Simone

2006-11-28

We studied the thermal diffusion behavior of octadecyl coated silica particles (R(h)=27 nm) in toluene between 15.0 and 50.0 degrees C in a volume fraction range of 1%-30% by means of thermal diffusion forced Rayleigh scattering. The colloidal particles behave like hard spheres at high temperatures and as sticky spheres at low temperatures. With increasing temperature, the obtained Soret coefficient S(T) of the silica particles changed sign from negative to positive, which implies that the colloidal particles move to the warm side at low temperatures, whereas they move to the cold side at high temperatures. Additionally, we observed also a sign change of the Soret coefficient from positive to negative with increasing volume fraction. This is the first colloidal system for which a sign change with temperature and volume fraction has been observed. The concentration dependence of the thermal diffusion coefficient of the colloidal spheres is related to the colloid-colloid interactions, and will be compared with an existing theoretical description for interacting spherical particles. To characterize the particle-particle interaction parameters, we performed static and dynamic light scattering experiments. The temperature dependence of the thermal diffusion coefficient is predominantly determined by single colloidal particle properties, which are related to colloid-solvent molecule interactions.

Stochastic interactions of two Brownian hard spheres in the presence of depletants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Karzar-Jeddi, Mehdi; Fan, Tai-Hsi, E-mail: thfan@engr.uconn.edu; Tuinier, Remco

2014-06-07

A quantitative analysis is presented for the stochastic interactions of a pair of Brownian hard spheres in non-adsorbing polymer solutions. The hard spheres are hypothetically trapped by optical tweezers and allowed for random motion near the trapped positions. The investigation focuses on the long-time correlated Brownian motion. The mobility tensor altered by the polymer depletion effect is computed by the boundary integral method, and the corresponding random displacement is determined by the fluctuation-dissipation theorem. From our computations it follows that the presence of depletion layers around the hard spheres has a significant effect on the hydrodynamic interactions and particle dynamicsmore » as compared to pure solvent and uniform polymer solution cases. The probability distribution functions of random walks of the two interacting hard spheres that are trapped clearly shift due to the polymer depletion effect. The results show that the reduction of the viscosity in the depletion layers around the spheres and the entropic force due to the overlapping of depletion zones have a significant influence on the correlated Brownian interactions.« less

Diffusion and interactions of interstitials in hard-sphere interstitial solid solutions

NASA Astrophysics Data System (ADS)

van der Meer, Berend; Lathouwers, Emma; Smallenburg, Frank; Filion, Laura

2017-12-01

Using computer simulations, we study the dynamics and interactions of interstitial particles in hard-sphere interstitial solid solutions. We calculate the free-energy barriers associated with their diffusion for a range of size ratios and densities. By applying classical transition state theory to these free-energy barriers, we predict the diffusion coefficients, which we find to be in good agreement with diffusion coefficients as measured using event-driven molecular dynamics simulations. These results highlight that transition state theory can capture the interstitial dynamics in the hard-sphere model system. Additionally, we quantify the interactions between the interstitials. We find that, apart from excluded volume interactions, the interstitial-interstitial interactions are almost ideal in our system. Lastly, we show that the interstitial diffusivity can be inferred from the large-particle fluctuations alone, thus providing an empirical relationship between the large-particle fluctuations and the interstitial diffusivity.

Thermodynamic properties of non-conformal soft-sphere fluids with effective hard-sphere diameters.

PubMed

Rodríguez-López, Tonalli; del Río, Fernando

2012-01-28

In this work we study a set of soft-sphere systems characterised by a well-defined variation of their softness. These systems represent an extension of the repulsive Lennard-Jones potential widely used in statistical mechanics of fluids. This type of soft spheres is of interest because they represent quite accurately the effective intermolecular repulsion in fluid substances and also because they exhibit interesting properties. The thermodynamics of the soft-sphere fluids is obtained via an effective hard-sphere diameter approach that leads to a compact and accurate equation of state. The virial coefficients of soft spheres are shown to follow quite simple relationships that are incorporated into the equation of state. The approach followed exhibits the rescaling of the density that produces a unique equation for all systems and temperatures. The scaling is carried through to the level of the structure of the fluids.

The structural origin of the hard-sphere glass transition in granular packing

DOE PAGES

Xia, Chengjie; Li, Jindong; Cao, Yixin; ...

2015-09-28

Glass transition is accompanied by a rapid growth of the structural relaxation time and a concomitant decrease of configurational entropy. It remains unclear whether the transition has a thermodynamic origin, and whether the dynamic arrest is associated with the growth of a certain static order. Using granular packing as a model hard-sphere glass, we show the glass transition as a thermodynamic phase transition with a ‘hidden’ polytetrahedral order. This polytetrahedral order is spatially correlated with the slow dynamics. It is geometrically frustrated and has a peculiar fractal dimension. Additionally, as the packing fraction increases, its growth follows an entropy-driven nucleationmore » process, similar to that of the random first-order transition theory. In conclusion, our study essentially identifies a long-sought-after structural glass order in hard-sphere glasses.« less

Anomalous dynamic arrest of non-interacting spheres ("polymer") diluted in a hard-sphere ("colloid") liquid

NASA Astrophysics Data System (ADS)

Lázaro-Lázaro, E.; Moreno-Razo, J. A.; Medina-Noyola, M.

2018-03-01

Upon compression, the equilibrium hard-sphere liquid [pair potential uHS(r)] freezes at a packing fraction ϕf = 0.494 or, if crystallization is prevented, becomes metastable up to its glass transition at ϕg ≈ 0.58. Throughout the fluid regime (ϕ < ϕg), we are, thus, certain that this model liquid does not exhibit any form of kinetic arrest. If, however, a small portion of these spheres (packing fraction ϕ2 ≪ ϕ) happen to ignore each other [u22(r) = 0] but do not ignore the remaining "normal" hard spheres [u12(r) = u21(r) = u11(r) = uHS(r)], whose packing fraction is thus ϕ1 = ϕ - ϕ2, they run the risk of becoming dynamically arrested before they demix from the "normal" particles. This unexpected and counterintuitive scenario was first theoretically predicted and then confirmed by simulations.

Thermodynamic stability in elastic systems: Hard spheres embedded in a finite spherical elastic solid.

PubMed

Solano-Altamirano, J M; Goldman, Saul

2015-12-01

We determined the total system elastic Helmholtz free energy, under the constraints of constant temperature and volume, for systems comprised of one or more perfectly bonded hard spherical inclusions (i.e. "hard spheres") embedded in a finite spherical elastic solid. Dirichlet boundary conditions were applied both at the surface(s) of the hard spheres, and at the outer surface of the elastic solid. The boundary conditions at the surface of the spheres were used to describe the rigid displacements of the spheres, relative to their initial location(s) in the unstressed initial state. These displacements, together with the initial positions, provided the final shape of the strained elastic solid. The boundary conditions at the outer surface of the elastic medium were used to ensure constancy of the system volume. We determined the strain and stress tensors numerically, using a method that combines the Neuber-Papkovich spherical harmonic decomposition, the Schwartz alternating method, and Least-squares for determining the spherical harmonic expansion coefficients. The total system elastic Helmholtz free energy was determined by numerically integrating the elastic Helmholtz free energy density over the volume of the elastic solid, either by a quadrature, or a Monte Carlo method, or both. Depending on the initial position of the hard sphere(s) (or equivalently, the shape of the un-deformed stress-free elastic solid), and the displacements, either stationary or non-stationary Helmholtz free energy minima were found. The non-stationary minima, which involved the hard spheres nearly in contact with one another, corresponded to lower Helmholtz free energies, than did the stationary minima, for which the hard spheres were further away from one another.

Branching points in the low-temperature dipolar hard sphere fluid

NASA Astrophysics Data System (ADS)

Rovigatti, Lorenzo; Kantorovich, Sofia; Ivanov, Alexey O.; Tavares, José Maria; Sciortino, Francesco

2013-10-01

In this contribution, we investigate the low-temperature, low-density behaviour of dipolar hard-sphere (DHS) particles, i.e., hard spheres with dipoles embedded in their centre. We aim at describing the DHS fluid in terms of a network of chains and rings (the fundamental clusters) held together by branching points (defects) of different nature. We first introduce a systematic way of classifying inter-cluster connections according to their topology, and then employ this classification to analyse the geometric and thermodynamic properties of each class of defects, as extracted from state-of-the-art equilibrium Monte Carlo simulations. By computing the average density and energetic cost of each defect class, we find that the relevant contribution to inter-cluster interactions is indeed provided by (rare) three-way junctions and by four-way junctions arising from parallel or anti-parallel locally linear aggregates. All other (numerous) defects are either intra-cluster or associated to low cluster-cluster interaction energies, suggesting that these defects do not play a significant part in the thermodynamic description of the self-assembly processes of dipolar hard spheres.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

DOE PAGES

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence; ...

2018-02-02

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f(q,τ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f(q,τ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Hard-sphere-like dynamics in highly concentrated alpha-crystallin suspensions

NASA Astrophysics Data System (ADS)

Vodnala, Preeti; Karunaratne, Nuwan; Lurio, Laurence; Thurston, George M.; Vega, Michael; Gaillard, Elizabeth; Narayanan, Suresh; Sandy, Alec; Zhang, Qingteng; Dufresne, Eric M.; Foffi, Giuseppe; Grybos, Pawel; Kmon, Piotr; Maj, Piotr; Szczygiel, Robert

2018-02-01

The dynamics of concentrated suspensions of the eye-lens protein alpha crystallin have been measured using x-ray photon correlation spectroscopy. Measurements were made at wave vectors corresponding to the first peak in the hard-sphere structure factor and volume fractions close to the critical volume fraction for the glass transition. Langevin dynamics simulations were also performed in parallel to the experiments. The intermediate scattering function f (q ,τ ) could be fit using a stretched exponential decay for both experiments and numerical simulations. The measured relaxation times show good agreement with simulations for polydisperse hard-sphere colloids.

Nonequilibrium thermodynamics in sheared hard-sphere materials.

PubMed

Lieou, Charles K C; Langer, J S

2012-06-01

We combine the shear-transformation-zone (STZ) theory of amorphous plasticity with Edwards' statistical theory of granular materials to describe shear flow in a disordered system of thermalized hard spheres. The equations of motion for this system are developed within a statistical thermodynamic framework analogous to that which has been used in the analysis of molecular glasses. For hard spheres, the system volume V replaces the internal energy U as a function of entropy S in conventional statistical mechanics. In place of the effective temperature, the compactivity X=∂V/∂S characterizes the internal state of disorder. We derive the STZ equations of motion for a granular material accordingly, and predict the strain rate as a function of the ratio of the shear stress to the pressure for different values of a dimensionless, temperature-like variable near a jamming transition. We use a simplified version of our theory to interpret numerical simulations by Haxton, Schmiedeberg, and Liu, and in this way are able to obtain useful insights about internal rate factors and relations between jamming and glass transitions.

Thermodynamic perturbation theory for fused sphere hard chain fluids using nonadditive interactions

NASA Astrophysics Data System (ADS)

Abu-Sharkh, Basel F.; Sunaidi, Abdallah; Hamad, Esam Z.

2004-03-01

A model is developed for the equation of state of fused chains based on Wertheim thermodynamic perturbation theory and nonadditive size interactions. The model also assumes that the structure (represented by the radial distribution function) of the fused chain fluid is the same as that of the touching hard sphere chain fluid. The model is completely based on spherical additive and nonadditive size interactions. The model has the advantage of offering good agreement with simulation data while at the same time being independent of fitted parameters. The model is most accurate for short chains, small values of Δ (slightly fused spheres) and at intermediate (liquidlike) densities.

Scaling for hard-sphere colloidal glasses near jamming

NASA Astrophysics Data System (ADS)

Zargar, Rojman; DeGiuli, Eric; Bonn, Daniel

2016-12-01

Hard-sphere colloids are model systems in which to study the glass transition and universal properties of amorphous solids. Using covariance matrix analysis to determine the vibrational modes, we experimentally measure here the scaling behavior of the density of states, shear modulus, and mean-squared displacement (MSD) in a hard-sphere colloidal glass. Scaling the frequency with the boson-peak frequency, we find that the density of states at different volume fractions all collapse on a single master curve, which obeys a power law in terms of the scaled frequency. Below the boson peak, the exponent is consistent with theoretical results obtained by real-space and phase-space approaches to understanding amorphous solids. We find that the shear modulus and the MSD are nearly inversely proportional, and show a singular power-law dependence on the distance from random close packing. Our results are in very good agreement with the theoretical predictions.

Liquid crystalline phase behavior in systems of hard-sphere chains

NASA Astrophysics Data System (ADS)

Williamson, Dave C.; Jackson, George

1998-06-01

A study of the liquid crystalline phase transitions in a system of hard-sphere chains is presented. The chains comprise m=7 tangentially bonded hard-sphere segments in a linear conformation (LHSC). The isothermal-isobaric Monte Carlo simulation technique is used to obtain the equation of state of the system both by compressing the isotropic (I) liquid and by expanding the solid (K). As well as the usual isotropic and solid phases, nematic and smectic-A liquid crystalline states are seen. A large degree of hysteresis is found in the neighborhood of the I-N transition. The results for the rigid LHSC system were compared with existing data for the corresponding semiflexible hard-sphere chains (FHSC): the flexibility has a large destabilizing effect on the nematic phase and consequently it postpones the I-N transition. The results of the simulations are also compared with rescaled Onsager theories for the I-N transition. It is rather surprising to find that the Parsons approach, which has been so successful for other hard-core models such as spherocylinders and ellipsoids, gives very poor results. The related approach of Vega and Lago gives a good description of the I-N phase transition. The procedure of Vega and Lago, as with all two-body resummations of the Onsager theory, only gives a qualitative description of the nematic order.

Elastic response of binary hard-sphere fluids

NASA Astrophysics Data System (ADS)

Rickman, J. M.; Ou-Yang, H. Daniel

2011-07-01

We derive expressions for the high-frequency, wave-number-dependent elastic constants of a binary hard-sphere fluid and employ Monte Carlo computer simulation to evaluate these constants in order to highlight the impact of composition and relative sphere diameter on the elastic response of this system. It is found that the elastic constant c11(k) exhibits oscillatory behavior as a function of k whereas the high-frequency shear modulus, for example, does not. This behavior is shown to be dictated by the angular dependence (in k⃗ space) of derivatives of the interatomic force at contact. The results are related to recent measurements of the compressibility of colloidal fluids in laser trapping experiments.

Local order and crystallization of dense polydisperse hard spheres

NASA Astrophysics Data System (ADS)

Coslovich, Daniele; Ozawa, Misaki; Berthier, Ludovic

2018-04-01

Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap for a class of models of size polydisperse fluids, which we successfully equilibrate beyond laboratory time scales by means of the swap Monte Carlo algorithm. In this contribution, we study the interplay between compositional and geometric local orders in a model of polydisperse hard spheres equilibrated with this algorithm. Local compositional order has a weak state dependence, while local geometric order associated to icosahedral arrangements grows more markedly but only at very high density. We quantify the correlation lengths and the degree of sphericity associated to icosahedral structures and compare these results to those for the Wahnström Lennard-Jones mixture. Finally, we analyze the structure of very dense samples that partially crystallized following a pattern incompatible with conventional fractionation scenarios. The crystal structure has the symmetry of aluminum diboride and involves a subset of small and large particles with size ratio approximately equal to 0.5.

Haptic Search for Hard and Soft Spheres

PubMed Central

van Polanen, Vonne; Bergmann Tiest, Wouter M.; Kappers, Astrid M. L.

2012-01-01

In this study the saliency of hardness and softness were investigated in an active haptic search task. Two experiments were performed to explore these properties in different contexts. In Experiment 1, blindfolded participants had to grasp a bundle of spheres and determine the presence of a hard target among soft distractors or vice versa. If the difference in compliance between target and distractors was small, reaction times increased with the number of items for both features; a serial strategy was found to be used. When the difference in compliance was large, the reaction times were independent of the number of items, indicating a parallel strategy. In Experiment 2, blindfolded participants pressed their hand on a display filled with hard and soft items. In the search for a soft target, increasing reaction times with the number of items were found, but the location of target and distractors appeared to have a large influence on the search difficulty. In the search for a hard target, reaction times did not depend on the number of items. In sum, this showed that both hardness and softness are salient features. PMID:23056197

Haptic search for hard and soft spheres.

PubMed

van Polanen, Vonne; Bergmann Tiest, Wouter M; Kappers, Astrid M L

2012-01-01

In this study the saliency of hardness and softness were investigated in an active haptic search task. Two experiments were performed to explore these properties in different contexts. In Experiment 1, blindfolded participants had to grasp a bundle of spheres and determine the presence of a hard target among soft distractors or vice versa. If the difference in compliance between target and distractors was small, reaction times increased with the number of items for both features; a serial strategy was found to be used. When the difference in compliance was large, the reaction times were independent of the number of items, indicating a parallel strategy. In Experiment 2, blindfolded participants pressed their hand on a display filled with hard and soft items. In the search for a soft target, increasing reaction times with the number of items were found, but the location of target and distractors appeared to have a large influence on the search difficulty. In the search for a hard target, reaction times did not depend on the number of items. In sum, this showed that both hardness and softness are salient features.

Monte Carlo simulation of hard spheres near random closest packing using spherical boundary conditions

NASA Astrophysics Data System (ADS)

Tobochnik, Jan; Chapin, Phillip M.

1988-05-01

Monte Carlo simulations were performed for hard disks on the surface of an ordinary sphere and hard spheres on the surface of a four-dimensional hypersphere. Starting from the low density fluid the density was increased to obtain metastable amorphous states at densities higher than previously achieved. Above the freezing density the inverse pressure decreases linearly with density, reaching zero at packing fractions equal to 68% for hard spheres and 84% for hard disks. Using these new estimates for random closest packing and coefficients from the virial series we obtain an equation of state which fits all the data up to random closest packing. Usually, the radial distribution function showed the typical split second peak characteristic of amorphous solids and glasses. High density systems which lacked this split second peak and showed other sharp peaks were interpreted as signaling the onset of crystal nucleation.

Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

DOE PAGES

Gunawardana, K. G.S.H.; Song, Xueyu

2014-12-22

Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB 2 and AB 13 crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu 5Zr(C15 b), Cu 51Zr 14(β), Cu 10Zr 7(φ), CuZr(B2) and CuZr 2 (C11 b), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of themore » hard sphere crystal complexes in the two dimensional Gaussian space, namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu 10Zr 7(φ). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.« less

Pushing the glass transition towards random close packing using self-propelled hard spheres

NASA Astrophysics Data System (ADS)

Ni, Ran; Stuart, Martien A. Cohen; Dijkstra, Marjolein

2013-10-01

Although the concept of random close packing with an almost universal packing fraction of approximately 0.64 for hard spheres was introduced more than half a century ago, there are still ongoing debates. The main difficulty in searching the densest packing is that states with packing fractions beyond the glass transition at approximately 0.58 are inherently non-equilibrium systems, where the dynamics slows down with a structural relaxation time diverging with density; hence, the random close packing is inaccessible. Here we perform simulations of self-propelled hard spheres, and we find that with increasing activity the relaxation dynamics can be sped up by orders of magnitude. The glass transition shifts to higher packing fractions upon increasing the activity, allowing the study of sphere packings with fluid-like dynamics at packing fractions close to RCP. Our study opens new possibilities of investigating dense packings and the glass transition in systems of hard particles.

Self-consistent phonon theory of the crystallization and elasticity of attractive hard spheres.

PubMed

Shin, Homin; Schweizer, Kenneth S

2013-02-28

We propose an Einstein-solid, self-consistent phonon theory for the crystal phase of hard spheres that interact via short-range attractions. The approach is first tested against the known behavior of hard spheres, and then applied to homogeneous particles that interact via short-range square well attractions and the Baxter adhesive hard sphere model. Given the crystal symmetry, packing fraction, and strength and range of attractive interactions, an effective harmonic potential experienced by a particle confined to its Wigner-Seitz cell and corresponding mean square vibrational amplitude are self-consistently calculated. The crystal free energy is then computed and, using separate information about the fluid phase free energy, phase diagrams constructed, including a first-order solid-solid phase transition and its associated critical point. The simple theory qualitatively captures all the many distinctive features of the phase diagram (critical and triple point, crystal-fluid re-entrancy, low-density coexistence curve) as a function of attraction range, and overall is in good semi-quantitative agreement with simulation. Knowledge of the particle localization length allows the crystal shear modulus to be estimated based on elementary ideas. Excellent predictions are obtained for the hard sphere crystal. Expanded and condensed face-centered cubic crystals are found to have qualitatively different elastic responses to varying attraction strength or temperature. As temperature increases, the expanded entropic solid stiffens, while the energy-controlled, fully-bonded dense solid softens.

Transport coefficients of hard-sphere mixtures. II. Diameter ratio 0. 4 and mass ratio 0. 03 at low density

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erpenbeck, J.J.

1992-02-15

The transport coefficients of shear viscosity, thermal conductivity, thermal diffusion, and mutual diffusion are estimated for a binary, equimolar mixture of hard spheres having a diameter ratio of 0.4 and a mass ratio of 0.03 at volumes of 5{ital V}{sub 0}, 10{ital V}{sub 0}, and 20{ital V}{sub 0} (where {ital V}{sub 0}=1/2 {radical}2 {ital N} {ital tsum}{sub {ital a}} x{sub {ital a}}{sigma}{sub {ital a}}{sup 3}, {ital x}{sub {ital a}} are mole fractions, {sigma}{sub {ital a}} are diameters, and {ital N} is the number of particles) through Monte Carlo, molecular-dynamics calculations using the Green-Kubo formulas. Calculations are reported for as fewmore » as 108 and as many as 4000 particles, but not for each value of the volume. Both finite-system and long-time-tail corrections are applied to obtain estimates of the transport coefficients in the thermodynamic limit; corrections of both types are found to be small. The results are compared with the predictions of the revised Enskog theory and the linear density corrections to that theory are reported. The mean free time is also computed as a function of density and the linear and quadratic corrections to the Boltzmann theory are estimated. The mean free time is also compared with the expression from the Mansoori-Carnahan-Starling-Leland equation of state.« less

The Enskog Equation for Confined Elastic Hard Spheres

NASA Astrophysics Data System (ADS)

Maynar, P.; García de Soria, M. I.; Brey, J. Javier

2018-03-01

A kinetic equation for a system of elastic hard spheres or disks confined by a hard wall of arbitrary shape is derived. It is a generalization of the modified Enskog equation in which the effects of the confinement are taken into account and it is supposed to be valid up to moderate densities. From the equation, balance equations for the hydrodynamic fields are derived, identifying the collisional transfer contributions to the pressure tensor and heat flux. A Lyapunov functional, H[f], is identified. For any solution of the kinetic equation, H decays monotonically in time until the system reaches the inhomogeneous equilibrium distribution, that is a Maxwellian distribution with a density field consistent with equilibrium statistical mechanics.

The Dynamics of Disorder-Order Transition in Hard Sphere Colloidal Dispersions

NASA Technical Reports Server (NTRS)

Chaikin, Paul M.; Zhu, Jixiang; Cheng, Zhengdong; Phan, See-Eng; Russel, William B.; Lant, Christian T.; Doherty, Michael P.; Meyer, William V.; Rogers, Richard; Cannell, D. S.;

Transport coefficients of Lennard-Jones fluids: A molecular-dynamics and effective-hard-sphere treatment

NASA Astrophysics Data System (ADS)

Heyes, David M.

1988-04-01

This study evaluates the shear viscosity, self-diffusion coefficient, and thermal conductivity of the Lennard-Jones (LJ) fluid over essentially the entire fluid range by molecular-dynamics (MD) computer simulation. The Green-Kubo (GK) method is mainly used. In addition, for shear viscosity, homogeneous shear nonequilibrium MD (NEMD) is also employed and compared with experimental data on argon along isotherms. Reasonable agreement between GK, NEMD, and experiment is found. Hard-sphere MD modified Chapman-Enskog expressions for these transport coefficients are tested with use of a temperature-dependent effective hard-sphere diameter. Excellent agreement is found for shear viscosity. The thermal conductivity and, more so, self-diffusion coefficient is less successful in this respect. This behavior is attributed to the attractive part to the LJ potential and its soft repulsive core. Expressions for the constant-volume and -pressure activation energies for these transport coefficients are derived solely in terms of the thermodynamic properties of the LJ fluid. Also similar expressions for the activation volumes are given, which should have a wider range of applications than just for the LJ system.

Crystallization and dynamical arrest of attractive hard spheres.

PubMed

Babu, Sujin; Gimel, Jean-Christophe; Nicolai, Taco

2009-02-14

Crystallization of hard spheres interacting with a square well potential was investigated by numerical simulations using so-called Brownian cluster dynamics. The phase diagram was determined over a broad range of volume fractions. The crystallization rate was studied as a function of the interaction strength expressed in terms of the second virial coefficient. For volume fractions below about 0.3 the rate was found to increase abruptly with increasing attraction at the binodal of the metastable liquid-liquid phase separation. The rate increased until a maximum was reached after which it decreased with a power law dependence on the second virial coefficient. Above a critical percolation concentration, a transient system spanning network of connected particles was formed. Crystals were formed initially as part of the network, but eventually crystallization led to the breakup of the network. The lifetime of the transient gels increased very rapidly over a small range of interaction energies. Weak attraction destabilized the so-called repulsive crystals formed in pure hard sphere systems and shifted the coexistence line to higher volume fractions. Stronger attraction led to the formation of a denser, so-called attractive, crystalline phase. Nucleation of attractive crystals in the repulsive crystalline phase was observed close to the transition.

Adsorption of hard spheres via the non-uniform Percus-Yevick equation

NASA Astrophysics Data System (ADS)

Sokołowski, S.

We study the adsorption of hard spheres on solids interacting according to potentials whose Boltzmann functions contain a δ-function. The nonuniform Percus-Yevick equation is solved by using the method introduced by Lado to study two dimensional fluids.

Hard-sphere fluid adsorbed in an annular wedge: The depletion force of hard-body colloidal physics

NASA Astrophysics Data System (ADS)

Herring, A. R.; Henderson, J. R.

2007-01-01

and molecular sized mixtures, respectively. This proposal implies that nanocolloidal systems lie in between the two limits, so that the depletion force no longer scales linearly with the colloid radius. That is, by decreasing the size ratio from mesoscopic to molecular sized solutes, one moves smoothly between the Derjaguin and the DFT predictions for the depletion force scaled by the colloid radius. We describe the results of a simulation study designed specifically as a test of compatibility with this complex scenario. Grand canonical simulation procedures applied to hard-sphere fluid adsorbed in a series of annular wedges, representing the depletion regime of hard-body colloidal physics, confirm that neither the Derjaguin approximation, nor advanced formulations of DFT, apply at moderate to high solvent density when the geometry is appropriate to nanosized colloids. Our simulations also allow us to report structural characteristics of hard-body solvent adsorbed in hard annular wedges. Both these aspects are key ingredients in the proposal that unifies the disparate predictions, via the introduction of new physics. Our data are consistent with this proposed physics, although as yet limited to a single colloidal size asymmetry.

Mapping coexistence lines via free-energy extrapolation: application to order-disorder phase transitions of hard-core mixtures.

PubMed

Escobedo, Fernando A

2014-03-07

In this work, a variant of the Gibbs-Duhem integration (GDI) method is proposed to trace phase coexistence lines that combines some of the advantages of the original GDI methods such as robustness in handling large system sizes, with the ability of histogram-based methods (but without using histograms) to estimate free-energies and hence avoid the need of on-the-fly corrector schemes. This is done by fitting to an appropriate polynomial function not the coexistence curve itself (as in GDI schemes) but the underlying free-energy function of each phase. The availability of a free-energy model allows the post-processing of the simulated data to obtain improved estimates of the coexistence line. The proposed method is used to elucidate the phase behavior for two non-trivial hard-core mixtures: a binary blend of spheres and cubes and a system of size-polydisperse cubes. The relative size of the spheres and cubes in the first mixture is chosen such that the resulting eutectic pressure-composition phase diagram is nearly symmetric in that the maximum solubility of cubes in the sphere-rich solid (∼20%) is comparable to the maximum solubility of spheres in the cube-rich solid. In the polydisperse cube system, the solid-liquid coexistence line is mapped out for an imposed Gaussian activity distribution, which produces near-Gaussian particle-size distributions in each phase. A terminal polydispersity of 11.3% is found, beyond which the cubic solid phase would not be stable, and near which significant size fractionation between the solid and isotropic phases is predicted.

An asymptotically consistent approximant method with application to soft- and hard-sphere fluids.

PubMed

Barlow, N S; Schultz, A J; Weinstein, S J; Kofke, D A

2012-11-28

A modified Padé approximant is used to construct an equation of state, which has the same large-density asymptotic behavior as the model fluid being described, while still retaining the low-density behavior of the virial equation of state (virial series). Within this framework, all sequences of rational functions that are analytic in the physical domain converge to the correct behavior at the same rate, eliminating the ambiguity of choosing the correct form of Padé approximant. The method is applied to fluids composed of "soft" spherical particles with separation distance r interacting through an inverse-power pair potential, φ = ε(σ∕r)(n), where ε and σ are model parameters and n is the "hardness" of the spheres. For n < 9, the approximants provide a significant improvement over the 8-term virial series, when compared against molecular simulation data. For n ≥ 9, both the approximants and the 8-term virial series give an accurate description of the fluid behavior, when compared with simulation data. When taking the limit as n → ∞, an equation of state for hard spheres is obtained, which is closer to simulation data than the 10-term virial series for hard spheres, and is comparable in accuracy to other recently proposed equations of state. By applying a least square fit to the approximants, we obtain a general and accurate soft-sphere equation of state as a function of n, valid over the full range of density in the fluid phase.

Statistical-thermodynamic model for light scattering from eye lens protein mixtures

NASA Astrophysics Data System (ADS)

Bell, Michael M.; Ross, David S.; Bautista, Maurino P.; Shahmohamad, Hossein; Langner, Andreas; Hamilton, John F.; Lahnovych, Carrie N.; Thurston, George M.

2017-02-01

We model light-scattering cross sections of concentrated aqueous mixtures of the bovine eye lens proteins γB- and α-crystallin by adapting a statistical-thermodynamic model of mixtures of spheres with short-range attractions. The model reproduces measured static light scattering cross sections, or Rayleigh ratios, of γB-α mixtures from dilute concentrations where light scattering intensity depends on molecular weights and virial coefficients, to realistically high concentration protein mixtures like those of the lens. The model relates γB-γB and γB-α attraction strengths and the γB-α size ratio to the free energy curvatures that set light scattering efficiency in tandem with protein refractive index increments. The model includes (i) hard-sphere α-α interactions, which create short-range order and transparency at high protein concentrations, (ii) short-range attractive plus hard-core γ-γ interactions, which produce intense light scattering and liquid-liquid phase separation in aqueous γ-crystallin solutions, and (iii) short-range attractive plus hard-core γ-α interactions, which strongly influence highly non-additive light scattering and phase separation in concentrated γ-α mixtures. The model reveals a new lens transparency mechanism, that prominent equilibrium composition fluctuations can be perpendicular to the refractive index gradient. The model reproduces the concave-up dependence of the Rayleigh ratio on α/γ composition at high concentrations, its concave-down nature at intermediate concentrations, non-monotonic dependence of light scattering on γ-α attraction strength, and more intricate, temperature-dependent features. We analytically compute the mixed virial series for light scattering efficiency through third order for the sticky-sphere mixture, and find that the full model represents the available light scattering data at concentrations several times those where the second and third mixed virial contributions fail. The model

Decorrelation of the static and dynamic length scales in hard-sphere glass formers.

PubMed

Charbonneau, Patrick; Tarjus, Gilles

2013-04-01

We show that, in the equilibrium phase of glass-forming hard-sphere fluids in three dimensions, the static length scales tentatively associated with the dynamical slowdown and the dynamical length characterizing spatial heterogeneities in the dynamics unambiguously decorrelate. The former grow at a much slower rate than the latter when density increases. This observation is valid for the dynamical range that is accessible to computer simulations, which roughly corresponds to that accessible in colloidal experiments. We also find that, in this same range, no one-to-one correspondence between relaxation time and point-to-set correlation length exists. These results point to the coexistence of several relaxation mechanisms in the dynamically accessible regime of three-dimensional hard-sphere glass formers.

Simple cubic equation of state applied to hard-sphere, Lennard-Jones fluids, simple fluids and solids

NASA Astrophysics Data System (ADS)

Sun, Jiu-Xun; Cai, Ling-Cang; Wu, Qiang; Jin, Ke

2013-09-01

Based on the expansion and extension of the virial equation of state (EOS) of hard-sphere fluids solved by the Percus-Yevick integration equation, a universal cubic (UC) EOS is developed. The UC EOS is applied to model hard-sphere and Lennard-Jones (LJ) fluids, simple Ar and N2 liquids at low temperatures, and supercritical Ar and N2 fluids at high temperatures, as well as ten solids, respectively. The three parameters are determined for the hard-sphere fluid by fitting molecular dynamics (MD) simulation data of the third to eighth virial coefficients in the literature; for other fluids by fitting isothermal compression data; and for solids by using the Einstein model. The results show that the UC EOS gives better results than the Carnahan-Starling EOS for compressibility of hard-sphere fluids. The Helmholtz free energy and internal energy for LJ fluids are predicted and compared with MD simulation data. The calculated pressures for simple Ar and N2 liquids are compared with experimental data. The agreement is fairly good. Eight three-parameter EOSs are applied to describe isothermals of ten typical solids. It is shown that the UC EOS gives the best precision with correct behavior at high-pressure limitation. The UC EOS considering thermal effects is used to analytically evaluate the isobaric thermal expansivity and isothermal compressibility coefficients. The results are in good agreement with experimental data.

Ground state of dipolar hard spheres confined in channels

NASA Astrophysics Data System (ADS)

Deißenbeck, Florian; Löwen, Hartmut; Oǧuz, Erdal C.

2018-05-01

We investigate the ground state of a classical two-dimensional system of hard-sphere dipoles confined between two hard walls. Using lattice sum minimization techniques we reveal that at fixed wall separations, a first-order transition from a vacuum to a straight one-dimensional chain of dipoles occurs upon increasing the density. Further increase in the density yields the stability of an undulated chain as well as nontrivial buckling structures. We explore the close-packed configurations of dipoles in detail, and we find that, in general, the densest packings of dipoles possess complex magnetizations along the principal axis of the slit. Our predictions serve as a guideline for experiments with granular dipolar and magnetic colloidal suspensions confined in slitlike channel geometry.

From sticky-hard-sphere to Lennard-Jones-type clusters

NASA Astrophysics Data System (ADS)

Trombach, Lukas; Hoy, Robert S.; Wales, David J.; Schwerdtfeger, Peter

2018-04-01

A relation MSHS →LJ between the set of nonisomorphic sticky-hard-sphere clusters MSHS and the sets of local energy minima ML J of the (m ,n ) -Lennard-Jones potential Vmn LJ(r ) =ɛ/n -m [m r-n-n r-m] is established. The number of nonisomorphic stable clusters depends strongly and nontrivially on both m and n and increases exponentially with increasing cluster size N for N ≳10 . While the map from MSHS→MSHS →LJ is noninjective and nonsurjective, the number of Lennard-Jones structures missing from the map is relatively small for cluster sizes up to N =13 , and most of the missing structures correspond to energetically unfavorable minima even for fairly low (m ,n ) . Furthermore, even the softest Lennard-Jones potential predicts that the coordination of 13 spheres around a central sphere is problematic (the Gregory-Newton problem). A more realistic extended Lennard-Jones potential chosen from coupled-cluster calculations for a rare gas dimer leads to a substantial increase in the number of nonisomorphic clusters, even though the potential curve is very similar to a (6,12)-Lennard-Jones potential.

From sticky-hard-sphere to Lennard-Jones-type clusters.

PubMed

Trombach, Lukas; Hoy, Robert S; Wales, David J; Schwerdtfeger, Peter

2018-04-01

A relation M_{SHS→LJ} between the set of nonisomorphic sticky-hard-sphere clusters M_{SHS} and the sets of local energy minima M_{LJ} of the (m,n)-Lennard-Jones potential V_{mn}^{LJ}(r)=ɛ/n-m[mr^{-n}-nr^{-m}] is established. The number of nonisomorphic stable clusters depends strongly and nontrivially on both m and n and increases exponentially with increasing cluster size N for N≳10. While the map from M_{SHS}→M_{SHS→LJ} is noninjective and nonsurjective, the number of Lennard-Jones structures missing from the map is relatively small for cluster sizes up to N=13, and most of the missing structures correspond to energetically unfavorable minima even for fairly low (m,n). Furthermore, even the softest Lennard-Jones potential predicts that the coordination of 13 spheres around a central sphere is problematic (the Gregory-Newton problem). A more realistic extended Lennard-Jones potential chosen from coupled-cluster calculations for a rare gas dimer leads to a substantial increase in the number of nonisomorphic clusters, even though the potential curve is very similar to a (6,12)-Lennard-Jones potential.

Structural and mechanical features of the order-disorder transition in experimental hard-sphere packings

NASA Astrophysics Data System (ADS)

Hanifpour, M.; Francois, N.; Robins, V.; Kingston, A.; Vaez Allaei, S. M.; Saadatfar, M.

2015-06-01

Here we present an experimental and numerical investigation on the grain-scale geometrical and mechanical properties of partially crystallized structures made of macroscopic frictional grains. Crystallization is inevitable in arrangements of monosized hard spheres with packing densities exceeding Bernal's limiting density ϕBernal≈0.64 . We study packings of monosized hard spheres whose density spans over a wide range (0.59 <ϕ <0.72 ) . These experiments harness x-ray computed tomography, three-dimensional image analysis, and numerical simulations to access precisely the geometry and the 3D structure of internal forces within the sphere packings. We show that clear geometrical transitions coincide with modifications of the mechanical backbone of the packing both at the grain and global scale. Notably, two transitions are identified at ϕBernal≈0.64 and ϕc≈0.68 . These results provide insights on how geometrical and mechanical features at the grain scale conspire to yield partially crystallized structures that are mechanically stable.

The virial coefficients of hard hypersphere binary mixtures

NASA Astrophysics Data System (ADS)

Enciso, E.; Almarza, N. G.; Gonzalez, M. A.; Bermejo, F. J.

The third, fourth and fifth virial coefficients of hard hypersphere binary mixtures with dimensionality d = 4, 5 have been calculated for size ratios R ≥0.1, R ı σ22 / σ11 , where σ ii is the diameter of component i . The composition independent partial virial coefficients have been evaluated by Monte Carlo integration of the corresponding Mayer modified star diagrams. The results are compared with the predictions of Santos, S., Yuste, S. B., and Lopez de Haro, M., 1999, Molec. Phys ., 96 , 1 of the equation of state of a multicomponent mixture of hard hyperspheres, and the good agreement gives strong support to the validity of that recipe.

Radial distribution function for hard spheres in fractal dimensions: A heuristic approximation.

PubMed

Santos, Andrés; de Haro, Mariano López

2016-06-01

Analytic approximations for the radial distribution function, the structure factor, and the equation of state of hard-core fluids in fractal dimension d (1≤d≤3) are developed as heuristic interpolations from the knowledge of the exact and Percus-Yevick results for the hard-rod and hard-sphere fluids, respectively. In order to assess their value, such approximate results are compared with those of recent Monte Carlo simulations and numerical solutions of the Percus-Yevick equation for a fractal dimension [M. Heinen et al., Phys. Rev. Lett. 115, 097801 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.097801], a good agreement being observed.

Transport coefficients and mechanical response in hard-disk colloidal suspensions

NASA Astrophysics Data System (ADS)

Zhang, Bo-Kai; Li, Jian; Chen, Kang; Tian, Wen-De; Ma, Yu-Qiang

2016-11-01

We investigate the transport properties and mechanical response of glassy hard disks using nonlinear Langevin equation theory. We derive expressions for the elastic shear modulus and viscosity in two dimensions on the basis of thermal-activated barrier-hopping dynamics and mechanically accelerated motion. Dense hard disks exhibit phenomena such as softening elasticity, shear-thinning of viscosity, and yielding upon deformation, which are qualitatively similar to dense hard-sphere colloidal suspensions in three dimensions. These phenomena can be ascribed to stress-induced “landscape tilting”. Quantitative comparisons of these phenomena between hard disks and hard spheres are presented. Interestingly, we find that the density dependence of yield stress in hard disks is much more significant than in hard spheres. Our work provides a foundation for further generalizing the nonlinear Langevin equation theory to address slow dynamics and rheological behavior in binary or polydisperse mixtures of hard or soft disks. Project supported by the National Basic Research Program of China (Grant No. 2012CB821500) and the National Natural Science Foundation of China (Grant Nos. 21374073 and, 21574096).

Computer simulations and theoretical aspects of the depletion interaction in protein-oligomer mixtures.

PubMed

Boncina, M; Rescic, J; Kalyuzhnyi, Yu V; Vlachy, V

2007-07-21

The depletion interaction between proteins caused by addition of either uncharged or partially charged oligomers was studied using the canonical Monte Carlo simulation technique and the integral equation theory. A protein molecule was modeled in two different ways: either as (i) a hard sphere of diameter 30.0 A with net charge 0, or +5, or (ii) as a hard sphere with discrete charges (depending on the pH of solution) of diameter 45.4 A. The oligomers were pictured as tangentially jointed, uncharged, or partially charged, hard spheres. The ions of a simple electrolyte present in solution were represented by charged hard spheres distributed in the dielectric continuum. In this study we were particularly interested in changes of the protein-protein pair-distribution function, caused by addition of the oligomer component. In agreement with previous studies we found that addition of a nonadsorbing oligomer reduces the phase stability of solution, which is reflected in the shape of the protein-protein pair-distribution function. The value of this function in protein-protein contact increases with increasing oligomer concentration, and is larger for charged oligomers. The range of the depletion interaction and its strength also depend on the length (number of monomer units) of the oligomer chain. The integral equation theory, based on the Wertheim Ornstein-Zernike approach applied in this study, was found to be in fair agreement with Monte Carlo results only for very short oligomers. The computer simulations for a model mimicking the lysozyme molecule (ii) are in qualitative agreement with small-angle neutron experiments for lysozyme-dextran mixtures.

Assembly of hard spheres in a cylinder: a computational and experimental study.

PubMed

Fu, Lin; Bian, Ce; Shields, C Wyatt; Cruz, Daniela F; López, Gabriel P; Charbonneau, Patrick

2017-05-14

Hard spheres are an important benchmark of our understanding of natural and synthetic systems. In this work, colloidal experiments and Monte Carlo simulations examine the equilibrium and out-of-equilibrium assembly of hard spheres of diameter σ within cylinders of diameter σ≤D≤ 2.82σ. Although phase transitions formally do not exist in such systems, marked structural crossovers can nonetheless be observed. Over this range of D, we find in simulations that structural crossovers echo the structural changes in the sequence of densest packings. We also observe that the out-of-equilibrium self-assembly depends on the compression rate. Slow compression approximates equilibrium results, while fast compression can skip intermediate structures. Crossovers for which no continuous line-slip exists are found to be dynamically unfavorable, which is the main source of this difference. Results from colloidal sedimentation experiments at low diffusion rate are found to be consistent with the results of fast compressions, as long as appropriate boundary conditions are used.

Application of hard sphere perturbation theory for thermodynamics of model liquid metals

NASA Astrophysics Data System (ADS)

Mon, K. K.

2001-06-01

Hard sphere perturbation theory (HSPT) has contributed toward the fundamental understanding of dense fluids for over 30 years. In recent decades, other techniques have been more popular. In this paper, we argue for the revival of hard sphere perturbation theory for the study of thermodynamics of dense liquid in general, and in liquid metal in particular. The weakness of HSPT is now well understood, and can be easily overcome by using a simple convenient Monte Carlo method to calculate the intrinsic error of HSPT free energy density. To demonstrate this approach, we consider models of liquid aluminum and sodium. We obtain the intrinsic error of HSPT with the Monte Carlo method. HSPT is shown to provide a lower free energy upper bound than one-component plasma (OCP) for alkali metals and polyvalent metals. We are thus able to provide insight into the long standing observation that a OCP is a better reference system than a HS for alkali metals.

Detecting Phase Boundaries in Hard-Sphere Suspensions

NASA Technical Reports Server (NTRS)

McDowell, Mark; Rogers, Richard B.; Gray, Elizabeth

2009-01-01

A special image-data-processing technique has been developed for use in experiments that involve observation, via optical microscopes equipped with electronic cameras, of moving boundaries between the colloidal-solid and colloidal-liquid phases of colloidal suspensions of monodisperse hard spheres. During an experiment, it is necessary to adjust the position of a microscope to keep the phase boundary within view. A boundary typically moves at a speed of the order of microns per hour. Because an experiment can last days or even weeks, it is impractical to require human intervention to keep the phase boundary in view. The present image-data-processing technique yields results within a computation time short enough to enable generation of automated-microscope-positioning commands to track the moving phase boundary

CONSISTENCY AND THE FIFTH VIRIAL COEFFICIENT FOR A HARD-SPHERE GAS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cole, G.H.A.

1962-03-15

The modified superposition approximation g(/sup 3/)(r,s,t) = g(.syo 2)(r/ sup 2/g(/sup 2/)(s)g(/sup 2/)(t)STAl + X/sub 1/n + X/sub 2/n/sup 2/!(where g/sup (3)/si the triplet distribution, g(/sup 2/) the pair distribution, n the number density, and (r,s,t) are the particle separation distances) is used in conjunction with the Born-Green-Yvon equation of the classical theory of fluids in the calculation of the fifth virial coefficient E for a gas of hard spheres. The values of E derived directly from the virial theorem and alternatively from compressibility arguments are reconciled through a suitable choice of X/sub 2/. On the assumption X/sub i/ =more » constant it is found for hard spheres that X/sub 1/ = 0.1014b and X/sub 2/ = -0.0424b/sub 2/ (b = four times a molecular volume) ensures consistency as far as the fifth virial coefficient. The consistent value of E under this approximation is +0.0242b/sup 4/. The validity of the arguments is considered. (auth)« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

DOE PAGES

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; ...

2017-07-26

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. In this paper, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing tomore » the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. Finally, this suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.« less

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

NASA Astrophysics Data System (ADS)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.; Mundy, Chistopher J.

2017-10-01

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for models of electrolyte solution. Here, we provide definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation and isolate the effects of charge and cavitation, comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to unphysical values for the single ion solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation.

Hard sphere perturbation theory of dense fluids with singular perturbation

NASA Astrophysics Data System (ADS)

Mon, K. K.

2000-02-01

Hard sphere perturbation theories (HSPT) played a significant role in the fundamental understanding of fluids and continues to be a popular method in a wide range of applications. The possibility of difficulty with singular perturbation for some classical soft core model fluids appears to have been overlooked or ignored in the literature. We address this issue in this short note and show by analysis that a region of phase space has been neglected in the standard application of HSPT involving singular perturbation.

Hard Sphere Simulation by Event-Driven Molecular Dynamics: Breakthrough, Numerical Difficulty, and Overcoming the issues

NASA Astrophysics Data System (ADS)

Isobe, Masaharu

Hard sphere/disk systems are among the simplest models and have been used to address numerous fundamental problems in the field of statistical physics. The pioneering numerical works on the solid-fluid phase transition based on Monte Carlo (MC) and molecular dynamics (MD) methods published in 1957 represent historical milestones, which have had a significant influence on the development of computer algorithms and novel tools to obtain physical insights. This chapter addresses the works of Alder's breakthrough regarding hard sphere/disk simulation: (i) event-driven molecular dynamics, (ii) long-time tail, (iii) molasses tail, and (iv) two-dimensional melting/crystallization. From a numerical viewpoint, there are serious issues that must be overcome for further breakthrough. Here, we present a brief review of recent progress in this area.

Effective conductivity of suspensions of hard spheres by Brownian motion simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chan Kim, I.; Torquato, S.

1991-02-15

A generalized Brownian motion simulation technique developed by Kim and Torquato (J. Appl. Phys. {bold 68}, 3892 (1990)) is applied to compute exactly'' the effective conductivity {sigma}{sub {ital e}} of heterogeneous media composed of regular and random distributions of hard spheres of conductivity {sigma}{sub 2} in a matrix of conductivity {sigma}{sub 1} for virtually the entire volume fraction range and for several values of the conductivity ratio {alpha}={sigma}{sub 2}/{sigma}{sub 1}, including superconducting spheres ({alpha}={infinity}) and perfectly insulating spheres ({alpha}=0). A key feature of the procedure is the use of {ital first}-{ital passage}-{ital time} equations in the two homogeneous phases andmore » at the two-phase interface. The method is shown to yield {sigma}{sub {ital e}} accurately with a comparatively fast execution time. The microstructure-sensitive analytical approximation of {sigma}{sub {ital e}} for dispersions derived by Torquato (J. Appl. Phys. {bold 58}, 3790 (1985)) is shown to be in excellent agreement with our data for random suspensions for the wide range of conditions reported here.« less

Note: equation of state and the freezing point in the hard-sphere model.

PubMed

Robles, Miguel; López de Haro, Mariano; Santos, Andrés

2014-04-07

The merits of different analytical equations of state for the hard-sphere system with respect to the recently computed high-accuracy value of the freezing-point packing fraction are assessed. It is found that the Carnahan-Starling-Kolafa and the branch-point approximant equations of state yield the best performance.

Demixing in simple dipolar mixtures: Integral equation versus density functional results

NASA Astrophysics Data System (ADS)

Range, Gabriel M.; Klapp, Sabine H. L.

2004-09-01

Using reference hypernetted chain (RHNC) integral equations and density functional theory in the modified mean-field (MMF) approximation we investigate the phase behavior of binary mixtures of dipolar hard spheres. The two species ( A and B ) differ only in their dipole moments mA and mB , and the central question investigated is under which conditions these asymmetric mixtures can exhibit demixing phase transitions in the fluid phase regime. Results from our two theoretical approaches turn out to strongly differ. Within the RHNC (which we apply to the isotropic high-temperature phase) demixing does indeed occur for dense systems with small interaction parameters Γ=mB2/mA2 . This result generalizes previously reported observations on demixing in mixtures of dipolar and neutral hard spheres (Γ=0) to the case of true dipolar hard sphere mixtures. The RHNC approach also indicates that these demixed fluid phases are isotropic at temperatures accessible by the theory, whereas isotropic-to-ferroelectric transitions occur only at larger Γ . The MMF theory, on the other hand, yields a different picture in which demixing occurs in combination with spontaneous ferroelectricity at all Γ considered. This discrepancy underlines the relevance of correlational effects for the existence of demixing transitions in dipolar systems without dispersive interactions. Indeed, supplementing the dipolar interactions by small, asymmetric amounts of van der Waals-like interactions (and thereby supporting the systems tendency to demix) one finally reaches good agreement between MMF and RHNC results.

Method for producing dustless graphite spheres from waste graphite fines

DOEpatents

Pappano, Peter J [Oak Ridge, TN; Rogers, Michael R [Clinton, TN

2012-05-08

A method for producing graphite spheres from graphite fines by charging a quantity of spherical media into a rotatable cylindrical overcoater, charging a quantity of graphite fines into the overcoater thereby forming a first mixture of spherical media and graphite fines, rotating the overcoater at a speed such that the first mixture climbs the wall of the overcoater before rolling back down to the bottom thereby forming a second mixture of spherical media, graphite fines, and graphite spheres, removing the second mixture from the overcoater, sieving the second mixture to separate graphite spheres, charging the first mixture back into the overcoater, charging an additional quantity of graphite fines into the overcoater, adjusting processing parameters like overcoater dimensions, graphite fines charge, overcoater rotation speed, overcoater angle of rotation, and overcoater time of rotation, before repeating the steps until graphite fines are converted to graphite spheres.

Analytical expressions for the correlation function of a hard sphere dimer fluid

NASA Astrophysics Data System (ADS)

Kim, Soonho; Chang, Jaeeon; Kim, Hwayong

A closed form expression is given for the correlation function of a hard sphere dimer fluid. A set of integral equations is obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with Percus-Yevick approximation. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of the individual correlation functions are obtained. By the inverse Laplace transformation, the radial distribution function (RDF) is obtained in closed form out to 3D (D is the segment diameter). The analytical expression for the RDF of the hard dimer should be useful in developing the perturbation theory of dimer fluids.

An Automatic Phase-Change Detection Technique for Colloidal Hard Sphere Suspensions

NASA Technical Reports Server (NTRS)

McDowell, Mark; Gray, Elizabeth; Rogers, Richard B.

2005-01-01

Colloidal suspensions of monodisperse spheres are used as physical models of thermodynamic phase transitions and as precursors to photonic band gap materials. However, current image analysis techniques are not able to distinguish between densely packed phases within conventional microscope images, which are mainly characterized by degrees of randomness or order with similar grayscale value properties. Current techniques for identifying the phase boundaries involve manually identifying the phase transitions, which is very tedious and time consuming. We have developed an intelligent machine vision technique that automatically identifies colloidal phase boundaries. The algorithm utilizes intelligent image processing techniques that accurately identify and track phase changes vertically or horizontally for a sequence of colloidal hard sphere suspension images. This technique is readily adaptable to any imaging application where regions of interest are distinguished from the background by differing patterns of motion over time.

Physics of Hard Sphere Experiment: Scattering, Rheology and Microscopy Study of Colloidal Particles

NASA Technical Reports Server (NTRS)

Cheng, Z.-D.; Zhu, J.; Phan, S.-E.; Russel, W. B.; Chaikin, P. M.; Meyer, W. V.

2002-01-01

The Physics of Hard Sphere Experiment has two incarnations: the first as a scattering and rheology experiment on STS-83 and STS-94 and the second as a microscopy experiment to be performed in the future on LMM on the space station. Here we describe some of the quantitative and qualitative results from previous flights on the dynamics of crystallization in microgravity and especially the observed interaction of growing crystallites in the coexistance regime. To clarify rheological measurements we also present ground based experiments on the low shear rate viscosity and diffusion coefficient of several hard sphere experiments at high volume fraction. We also show how these experiments will be performed with confocal microscopy and laser tweezers in our lab and as preparation for the phAse II experiments on LMM. One of the main aims of the microscopy study will be the control of colloidal samples using an array of applied fields with an eye toward colloidal architectures. Temperature gradients, electric field gradients, laser tweezers and a variety of switchable imposed surface patterns are used toward this control.

Hardness and compression resistance of natural rubber and synthetic rubber mixtures

NASA Astrophysics Data System (ADS)

Arguello, J. M.; Santos, A.

2016-02-01

This project aims to mechanically characterize through compression resistance and shore hardness tests, the mixture of hevea brasiliensis natural rubber with butadiene synthetic rubber (BR), styrene-butadiene rubber (SBR) and ethylene-propylene-diene monomer rubber (EPDM). For each of the studied mixtures were performed 10 tests, each of which increased by 10% the content of synthetic rubber in the mixture; each test consisted of carrying out five tests of compression resistance and five tests of shore hardness. The specimens were vulcanized on a temperature of 160°C, during an approximate time of 15 minutes, and the equipment used in the performance of the mechanical tests were a Shimadzu universal machine and a digital durometer. The results show that the A shore hardness increases directly proportional, with a linear trend, with the content of synthetic BR, SBR or EPDM rubber present in the mixture, being the EPDM the most influential. With respect to the compression resistance is observed that the content of BR or SBR increase this property directly proportional through a linear trend; while the EPDM content also increases but with a polynomial trend.

A Local Approximation of Fundamental Measure Theory Incorporated into Three Dimensional Poisson-Nernst-Planck Equations to Account for Hard Sphere Repulsion Among Ions

NASA Astrophysics Data System (ADS)

Qiao, Yu; Liu, Xuejiao; Chen, Minxin; Lu, Benzhuo

2016-04-01

The hard sphere repulsion among ions can be considered in the Poisson-Nernst-Planck (PNP) equations by combining the fundamental measure theory (FMT). To reduce the nonlocal computational complexity in 3D simulation of biological systems, a local approximation of FMT is derived, which forms a local hard sphere PNP (LHSPNP) model. In the derivation, the excess chemical potential from hard sphere repulsion is obtained with the FMT and has six integration components. For the integrands and weighted densities in each component, Taylor expansions are performed and the lowest order approximations are taken, which result in the final local hard sphere (LHS) excess chemical potential with four components. By plugging the LHS excess chemical potential into the ionic flux expression in the Nernst-Planck equation, the three dimensional LHSPNP is obtained. It is interestingly found that the essential part of free energy term of the previous size modified model (Borukhov et al. in Phys Rev Lett 79:435-438, 1997; Kilic et al. in Phys Rev E 75:021502, 2007; Lu and Zhou in Biophys J 100:2475-2485, 2011; Liu and Eisenberg in J Chem Phys 141:22D532, 2014) has a very similar form to one term of the LHS model, but LHSPNP has more additional terms accounting for size effects. Equation of state for one component homogeneous fluid is studied for the local hard sphere approximation of FMT and is proved to be exact for the first two virial coefficients, while the previous size modified model only presents the first virial coefficient accurately. To investigate the effects of LHS model and the competitions among different counterion species, numerical experiments are performed for the traditional PNP model, the LHSPNP model, the previous size modified PNP (SMPNP) model and the Monte Carlo simulation. It's observed that in steady state the LHSPNP results are quite different from the PNP results, but are close to the SMPNP results under a wide range of boundary conditions. Besides, in both

Mixtures of charged colloid and neutral polymer: Influence of electrostatic interactions on demixing and interfacial tension

NASA Astrophysics Data System (ADS)

Denton, Alan R.; Schmidt, Matthias

2005-06-01

The equilibrium phase behavior of a binary mixture of charged colloids and neutral, nonadsorbing polymers is studied within free-volume theory. A model mixture of charged hard-sphere macroions and ideal, coarse-grained, effective-sphere polymers is mapped first onto a binary hard-sphere mixture with nonadditive diameters and then onto an effective Asakura-Oosawa model [S. Asakura and F. Oosawa, J. Chem. Phys. 22, 1255 (1954)]. The effective model is defined by a single dimensionless parameter—the ratio of the polymer diameter to the effective colloid diameter. For high salt-to-counterion concentration ratios, a free-volume approximation for the free energy is used to compute the fluid phase diagram, which describes demixing into colloid-rich (liquid) and colloid-poor (vapor) phases. Increasing the range of electrostatic interactions shifts the demixing binodal toward higher polymer concentration, stabilizing the mixture. The enhanced stability is attributed to a weakening of polymer depletion-induced attraction between electrostatically repelling macroions. Comparison with predictions of density-functional theory reveals a corresponding increase in the liquid-vapor interfacial tension. The predicted trends in phase stability are consistent with observed behavior of protein-polysaccharide mixtures in food colloids.

The structure and properties of a simple model mixture of amphiphilic molecules and ions at a solid surface

NASA Astrophysics Data System (ADS)

Pizio, O.; Sokołowski, S.; Sokołowska, Z.

2014-05-01

We investigate microscopic structure, adsorption, and electric properties of a mixture that consists of amphiphilic molecules and charged hard spheres in contact with uncharged or charged solid surfaces. The amphiphilic molecules are modeled as spheres composed of attractive and repulsive parts. The electrolyte component of the mixture is considered in the framework of the restricted primitive model (RPM). The system is studied using a density functional theory that combines fundamental measure theory for hard sphere mixtures, weighted density approach for inhomogeneous charged hard spheres, and a mean-field approximation to describe anisotropic interactions. Our principal focus is in exploring the effects brought by the presence of ions on the distribution of amphiphilic particles at the wall, as well as the effects of amphiphilic molecules on the electric double layer formed at solid surface. In particular, we have found that under certain thermodynamic conditions a long-range translational and orientational order can develop. The presence of amphiphiles produces changes of the shape of the differential capacitance from symmetric or non-symmetric bell-like to camel-like. Moreover, for some systems the value of the potential of the zero charge is non-zero, in contrast to the RPM at a charged surface.

Criticality in charge-asymmetric hard-sphere ionic fluids.

PubMed

Aqua, Jean-Noël; Banerjee, Shubho; Fisher, Michael E

2005-10-01

Phase separation and criticality are analyzed in z:1 charge-asymmetric ionic fluids of equisized hard spheres by generalizing the Debye-Hückel approach combined with ionic association, cluster solvation by charged ions, and hard-core interactions, following lines developed by Fisher and Levin for the 1:1 case (i.e., the restricted primitive model). Explicit analytical calculations for 2:1 and 3:1 systems account for ionic association into dimers, trimers, and tetramers and subsequent multipolar cluster solvation. The reduced critical temperatures, Tc* (normalized by z), decrease with charge asymmetry, while the critical densities increase rapidly with . The results compare favorably with simulations and represent a distinct improvement over all current theories such as the mean spherical approximation, symmetric Poisson-Boltzmann theory, etc. For z not equal to 1, the interphase Galvani (or absolute electrostatic) potential difference, Deltaphi(T), between coexisting liquid and vapor phases is calculated and found to vanish as absolute value (T-Tc) beta when T-->Tc-with, since our approximations are classical, beta = (1/2). Above Tc, the compressibility maxima and so-called k-inflection loci (which aid the fast and accurate determination of the critical parameters) are found to exhibit a strong z dependence.

Electrical resistivity of liquid lanthanides using charge hard sphere system

NASA Astrophysics Data System (ADS)

Sonvane, Y. A.; Thakor, P. B.; Jani, A. R.

2013-06-01

In the present paper, we have studied electrical resistivity (ρ) of liquid lanthanides. To describe the structural information, the structure factor S(q) due to the charged hard sphere (CHS) reference systems is used along with our newly constructed model potential. To see the influence of exchange and correlation effect on the electrical resistivity (ρ) have used different local field correction functions like Hartree (H), Sarkar et al (S) and Taylor (T). Lastly we conclude that the proper choice of the model potential along with local field correction function plays a vital role to the study of the electrical resistivity (ρ).

Virial series expansion and Monte Carlo studies of equation of state for hard spheres in narrow cylindrical pores

NASA Astrophysics Data System (ADS)

Mon, K. K.

2018-05-01

In this paper, the virial series expansion and constant pressure Monte Carlo method are used to study the longitudinal pressure equation of state for hard spheres in narrow cylindrical pores. We invoke dimensional reduction and map the model into an effective one-dimensional fluid model with interacting internal degrees of freedom. The one-dimensional model is extensive. The Euler relation holds, and longitudinal pressure can be probed with the standard virial series expansion method. Virial coefficients B2 and B3 were obtained analytically, and numerical quadrature was used for B4. A range of narrow pore widths (2 Rp) , Rp<(√{3 }+2 ) /4 =0.9330 ... (in units of the hard sphere diameter) was used, corresponding to fluids in the important single-file formations. We have also computed the virial pressure series coefficients B2', B3', and B4' to compare a truncated virial pressure series equation of state with accurate constant pressure Monte Carlo data. We find very good agreement for a wide range of pressures for narrow pores. These results contribute toward increasing the rather limited understanding of virial coefficients and the equation of state of hard sphere fluids in narrow cylindrical pores.

Crystallization of Hard Sphere Colloids in Microgravity: Results of the Colloidal Disorder-Order Transition, CDOT on USML-2. Experiment 33

NASA Technical Reports Server (NTRS)

Zhu, Ji-Xiang; Chaikin, P. M.; Li, Min; Russel, W. B.; Ottewill, R. H.; Rogers, R.; Meyer, W. V.

1998-01-01

Classical hard spheres have long served as a paradigm for our understanding of the structure of liquids, crystals, and glasses and the transitions between these phases. Ground-based experiments have demonstrated that suspensions of uniform polymer colloids are near-ideal physical realizations of hard spheres. However, gravity appears to play a significant and unexpected role in the formation and structure of these colloidal crystals. In the microgravity environment of the Space Shuttle, crystals grow purely via random stacking of hexagonal close-packed planes, lacking any of the face-centered cubic (FCC) component evident in crystals grown in 1 g beyond melting and allowed some time to settle. Gravity also masks 33-539 the natural growth instabilities of the hard sphere crystals which exhibit striking dendritic arms when grown in microgravity. Finally, high volume fraction "glass" samples which fail to crystallize after more than a year in 1 g begin nucleation after several days and fully crystallize in less than 2 weeks on the Space Shuttle.

The Physics of Hard Spheres Experiment on MSL-1: Required Measurements and Instrument Performance

NASA Technical Reports Server (NTRS)

Doherty, Michael P.; Lant, Christian T.; Ling, Jerri S.

1998-01-01

The Physics of HArd Spheres Experiment (PHaSE), one of NASA Lewis Research Center's first major light scattering experiments for microgravity research on complex fluids, flew on board the Space Shuttle's Microgravity Science Laboratory (MSL-1) in 1997. Using colloidal systems of various concentrations of micron-sized plastic spheres in a refractive index-matching fluid as test samples, illuminated by laser light during and after crystallization, investigations were conducted to measure the nucleation and growth rate of colloidal crystals as well as the structure, rheology, and dynamics of the equilibrium crystal. Together, these measurements support an enhanced understanding of the nature of the liquid-to-solid transition. Achievement of the science objectives required an accurate experimental determination of eight fundamental properties for the hard sphere colloidal samples. The instrument design met almost all of the original measurement requirements, but with compromise on the number of samples on which data were taken. The instrument performs 2-D Bragg and low angle scattering from 0.4 deg. to 60 deg., dynamic and single-channel static scattering from 10 deg. to 170 deg., rheology using fiber optics, and white light imaging of the sample. As a result, PHaSE provided a timely microgravity demonstration of critical light scattering measurement techniques and hardware concepts, while generating data already showing promise of interesting new scientific findings in the field of condensed matter physics.

Facile assembly of 3D binary colloidal crystals from soft microgel spheres.

PubMed

Liu, Yang; Guan, Ying; Zhang, Yongjun

2014-03-01

It still remains a big challenge to fabricate binary colloidal crystals (binary CCs) from hard colloidal spheres, although a lot of efforts have been made. Here, for the first time, binary CCs are assembled from soft hydrogel spheres, PNIPAM microgels, instead of hard spheres. Different from hard spheres, microgel binary CCs can be facilely fabricated by simply heating binary microgel dispersions to 37 °C and then allowing them to cool back to room temperature. The formation of highly ordered structure is indicated by the appearance of an iridescent color and a sharp Bragg diffraction peak. Compared with hard sphere binary CCs, the assembly of PNIPAM microgel binary CCs is much simpler, faster and with a higher "atom" economy. The easy formation of PNIPAM microgel binary CC is attributed to the thermosensitivity and soft nature of the PNIPAM microgel spheres. In addition, PNIPAM microgel binary CCs can respond to temperature change, and their stop band can be tuned by changing the concentration of the dispersion. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Preparation of micro/nanostructure TiO2 spheres by controlling pollen as hard template and soft template.

PubMed

Yang, Xiaohui; Xu, Bin; Zhang, Xuehong; Song, Xiuqin; Chen, Rufen

2014-09-01

In this paper, micro/nanostructure TiO2 spheres were synthesized by a sunflower pollen induced and self-assembly mineralization process, in which a titania precursor and pollen reacted in one-pot at normal pressure. In this paper, the bio-template advantage, as hard and soft template is fully demonstrated. The superiority of our synthesis is that we not only can control pollen as hard template, but also can control it as soft template only by changing reactions temperature. Under 80 degrees C of water bath, TiO2 microspheres which replicated the morphology of pollen were prepared by controlling pollen as hard template. Under 100 degrees C, hierarchical TiO2 spheres with complicated morphology, different from pollen template, were synthesized by using pollen as soft template. At the same time, judicious choice of the amount of pollen affords the synthesis of hierarchical structures spheres with adjustable morphology and crystal structure. The morphology can be tuned from microspheres constructed from TiO2 nanorods to nanospheres constructed from TiO2 nanoparticles, and the crystal structure can be tuned from rutile to anatase. More over this anatase phase can be keep better even at high temperature of 1000 degrees C. The as-prepared micro/nano structure photocatalysts not only have high photocatalytic activities, but also have good separability and reuse performance.

Jamming II: Edwards’ statistical mechanics of random packings of hard spheres

NASA Astrophysics Data System (ADS)

Wang, Ping; Song, Chaoming; Jin, Yuliang; Makse, Hernán A.

2011-02-01

The problem of finding the most efficient way to pack spheres has an illustrious history, dating back to the crystalline arrays conjectured by Kepler and the random geometries explored by Bernal in the 1960s. This problem finds applications spanning from the mathematician’s pencil, the processing of granular materials, the jamming and glass transitions, all the way to fruit packing in every grocery. There are presently numerous experiments showing that the loosest way to pack spheres gives a density of ∼55% (named random loose packing, RLP) while filling all the loose voids results in a maximum density of ∼63%-64% (named random close packing, RCP). While those values seem robustly true, to this date there is no well-accepted physical explanation or theoretical prediction for them. Here we develop a common framework for understanding the random packings of monodisperse hard spheres whose limits can be interpreted as the experimentally observed RLP and RCP. The reason for these limits arises from a statistical picture of jammed states in which the RCP can be interpreted as the ground state of the ensemble of jammed matter with zero compactivity, while the RLP arises in the infinite compactivity limit. We combine an extended statistical mechanics approach ‘a la Edwards’ (where the role traditionally played by the energy and temperature in thermal systems is substituted by the volume and compactivity) with a constraint on mechanical stability imposed by the isostatic condition. We show how such approaches can bring results that can be compared to experiments and allow for an exploitation of the statistical mechanics framework. The key result is the use of a relation between the local Voronoi volumes of the constituent grains (denoted the volume function) and the number of neighbors in contact that permits us to simply combine the two approaches to develop a theory of volume fluctuations in jammed matter. Ultimately, our results lead to a phase diagram that

Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling.

PubMed

Richard, David; Speck, Thomas

2018-03-28

We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution. The first method is based on mean first passage times, and the second method is based on splitting probabilities. We verify both methods for a single particle moving in a double-well potential. For the nucleation of hard spheres, these methods allow us to probe a wide range of supersaturations and to reconstruct the kinetics and the free energy landscape from the same simulation. Results are consistent with the scaling predicted by classical nucleation theory although a quantitative fit requires a rather large effective interfacial tension.

Crystallization of hard spheres revisited. I. Extracting kinetics and free energy landscape from forward flux sampling

NASA Astrophysics Data System (ADS)

Richard, David; Speck, Thomas

2018-03-01

We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two different ways to reconstruct the free energy barriers from the sampled steady state probability distribution of cluster sizes without sampling the equilibrium distribution. The first method is based on mean first passage times, and the second method is based on splitting probabilities. We verify both methods for a single particle moving in a double-well potential. For the nucleation of hard spheres, these methods allow us to probe a wide range of supersaturations and to reconstruct the kinetics and the free energy landscape from the same simulation. Results are consistent with the scaling predicted by classical nucleation theory although a quantitative fit requires a rather large effective interfacial tension.

Percolation in suspensions of hard nanoparticles: From spheres to needles

NASA Astrophysics Data System (ADS)

Schilling, Tanja; Miller, Mark A.; van der Schoot, Paul

2015-09-01

We investigate geometric percolation and scaling relations in suspensions of nanorods, covering the entire range of aspect ratios from spheres to extremely slender needles. A new version of connectedness percolation theory is introduced and tested against specialised Monte Carlo simulations. The theory accurately predicts percolation thresholds for aspect ratios of rod length to width as low as 10. The percolation threshold for rod-like particles of aspect ratios below 1000 deviates significantly from the inverse aspect ratio scaling prediction, thought to be valid in the limit of infinitely slender rods and often used as a rule of thumb for nanofibres in composite materials. Hence, most fibres that are currently used as fillers in composite materials cannot be regarded as practically infinitely slender for the purposes of percolation theory. Comparing percolation thresholds of hard rods and new benchmark results for ideal rods, we find that i) for large aspect ratios, they differ by a factor that is inversely proportional to the connectivity distance between the hard cores, and ii) they approach the slender rod limit differently.

Inhomogeneous quasistationary state of dense fluids of inelastic hard spheres

NASA Astrophysics Data System (ADS)

Fouxon, Itzhak

2014-05-01

We study closed dense collections of freely cooling hard spheres that collide inelastically with constant coefficient of normal restitution. We find inhomogeneous states (ISs) where the density profile is spatially nonuniform but constant in time. The states are exact solutions of nonlinear partial differential equations that describe the coupled distributions of density and temperature valid when inelastic losses of energy per collision are small. The derivation is performed without modeling the equations' coefficients that are unknown in the dense limit (such as the equation of state) using only their scaling form specific for hard spheres. Thus the IS is the exact state of this dense many-body system. It captures a fundamental property of inelastic collections of particles: the possibility of preserving nonuniform temperature via the interplay of inelastic cooling and heat conduction that generalizes previous results. We perform numerical simulations to demonstrate that arbitrary initial state evolves to the IS in the limit of long times where the container has the geometry of the channel. The evolution is like a gas-liquid transition. The liquid condenses in a vanishing part of the total volume but takes most of the mass of the system. However, the gaseous phase, which mass grows only logarithmically with the system size, is relevant because its fast particles carry most of the energy of the system. Remarkably, the system self-organizes to dissipate no energy: The inelastic decay of energy is a power law [1+t/tc]-2, where tc diverges in the thermodynamic limit. This is reinforced by observing that for supercritical systems the IS coincide in most of the space with the steady states of granular systems heated at one of the walls. We discuss the relation of our results to the recently proposed finite-time singularity in other container's geometries.

ADDITIVITY ASSESSMENT OF TRIHALOMETHANE MIXTURES BY PROPORTIONAL RESPONSE ADDITION

EPA Science Inventory

If additivity is known or assumed, the toxicity of a chemical mixture may be predicted from the dose response curves of the individual chemicals comprising the mixture. As single chemical data are abundant and mixture data sparse, mixture risk methods that utilize single chemical...

Internal structure of shock waves in disparate mass mixtures

NASA Technical Reports Server (NTRS)

Chung, Chan-Hong; De Witt, Kenneth J.; Jeng, Duen-Ren; Penko, Paul F.

1992-01-01

The detailed flow structure of a normal shock wave for a gas mixture is investigated using the direct-simulation Monte Carlo method. A variable diameter hard-sphere (VDHS) model is employed to investigate the effect of different viscosity temperature exponents (VTE) for each species in a gas mixture. Special attention is paid to the irregular behavior in the density profiles which was previously observed in a helium-xenon experiment. It is shown that the VTE can have substantial effects in the prediction of the structure of shock waves. The variable hard-sphere model of Bird shows good agreement, but with some limitations, with the experimental data if a common VTE is chosen properly for each case. The VDHS model shows better agreement with the experimental data without adjusting the VTE. The irregular behavior of the light-gas component in shock waves of disparate mass mixtures is observed not only in the density profile, but also in the parallel temperature profile. The strength of the shock wave, the type of molecular interactions, and the mole fraction of heavy species have substantial effects on the existence and structure of the irregularities.

Stability of smectic phases in hard-rod mixtures

NASA Astrophysics Data System (ADS)

Martínez-Ratón, Yuri; Velasco, Enrique; Mederos, Luis

2005-09-01

Using density-functional theory, we have analyzed the phase behavior of binary mixtures of hard rods of different lengths and diameters. Previous studies have shown a strong tendency of smectic phases of these mixtures to segregate and, in some circumstances, to form microsegregated phases. Our focus in the present work is on the formation of columnar phases which some studies, under some approximations, have shown to become thermodynamically stable prior to crystallization. Specifically we focus on the relative stability between smectic and columnar phases, a question not fully addressed in previous work. Our analysis is based on two complementary perspectives: on the one hand, an extended Onsager theory, which includes the full orientational degrees of freedom but with spatial and orientational correlations being treated in an approximate manner; on the other hand, we formulate a Zwanzig approximation of fundamental-measure theory on hard parallelepipeds, whereby orientations are restricted to be only along three mutually orthogonal axes, but correlations are faithfully represented. In the latter case novel, complete phase diagrams containing regions of stability of liquid-crystalline phases are calculated. Our findings indicate that the restricted-orientation approximation enhances the stability of columnar phases so as to preempt smectic order completely while, in the framework of the extended Onsager model, with full orientational degrees of freedom taken into account, columnar phases may preempt a large region of smectic stability in some mixtures, but some smectic order still persists.

Fluctuating Navier-Stokes equations for inelastic hard spheres or disks.

PubMed

Brey, J Javier; Maynar, P; de Soria, M I García

2011-04-01

Starting from the fluctuating Boltzmann equation for smooth inelastic hard spheres or disks, closed equations for the fluctuating hydrodynamic fields to Navier-Stokes order are derived. This requires deriving constitutive relations for both the fluctuating fluxes and the correlations of the random forces. The former are identified as having the same form as the macroscopic average fluxes and involving the same transport coefficients. On the other hand, the random force terms exhibit two peculiarities as compared with their elastic limit for molecular systems. First, they are not white but have some finite relaxation time. Second, their amplitude is not determined by the macroscopic transport coefficients but involves new coefficients. ©2011 American Physical Society

Effect of quantum dispersion on the radial distribution function of a one-component sticky-hard-sphere fluid

NASA Astrophysics Data System (ADS)

Fantoni, Riccardo

2018-04-01

In this short communication we present a possible scheme to study the radial distribution function of the quantum slightly polydisperse Baxter sticky hard sphere liquid at finite temperature thorugh a semi-analytical method devised by Chandler and Wolynes.

Asymptotic orderings and approximations of the Master kinetic equation for large hard spheres systems

NASA Astrophysics Data System (ADS)

Tessarotto, Massimo; Asci, Claudio

2017-05-01

In this paper the problem is posed of determining the physically-meaningful asymptotic orderings holding for the statistical description of a large N-body system of hard spheres, i.e., formed by N ≡1/ε ≫ 1 particles, which are allowed to undergo instantaneous and purely elastic unary, binary or multiple collisions. Starting point is the axiomatic treatment recently developed [Tessarotto et al., 2013-2016] and the related discovery of an exact kinetic equation realized by Master equation which advances in time the 1-body probability density function (PDF) for such a system. As shown in the paper the task involves introducing appropriate asymptotic orderings in terms of ε for all the physically-relevant parameters. The goal is that of identifying the relevant physically-meaningful asymptotic approximations applicable for the Master kinetic equation, together with their possible relationships with the Boltzmann and Enskog kinetic equations, and holding in appropriate asymptotic regimes. These correspond either to dilute or dense systems and are formed either by small-size or finite-size identical hard spheres, the distinction between the various cases depending on suitable asymptotic orderings in terms of ε.

Hard-sphere crystallization gets rarer with increasing dimension

NASA Astrophysics Data System (ADS)

van Meel, J. A.; Charbonneau, B.; Fortini, A.; Charbonneau, P.

2009-12-01

We recently found that crystallization of monodisperse hard spheres from the bulk fluid faces a much higher free-energy barrier in four than in three dimensions at equivalent supersaturation, due to the increased geometrical frustration between the simplex-based fluid order and the crystal [J. A. van Meel, D. Frenkel, and P. Charbonneau, Phys. Rev. E 79, 030201(R) (2009)]. Here, we analyze the microscopic contributions to the fluid-crystal interfacial free energy to understand how the barrier to crystallization changes with dimension. We find the barrier to grow with dimension and we identify the role of polydispersity in preventing crystal formation. The increased fluid stability allows us to study the jamming behavior in four, five, and six dimensions and to compare our observations with two recent theories [C. Song, P. Wang, and H. A. Makse, Nature (London) 453, 629 (2008); G. Parisi and F. Zamponi, Rev. Mod. Phys. (to be published)].

Non-hard sphere thermodynamic perturbation theory.

PubMed

Zhou, Shiqi

2011-08-21

A non-hard sphere (HS) perturbation scheme, recently advanced by the present author, is elaborated for several technical matters, which are key mathematical details for implementation of the non-HS perturbation scheme in a coupling parameter expansion (CPE) thermodynamic perturbation framework. NVT-Monte Carlo simulation is carried out for a generalized Lennard-Jones (LJ) 2n-n potential to obtain routine thermodynamic quantities such as excess internal energy, pressure, excess chemical potential, excess Helmholtz free energy, and excess constant volume heat capacity. Then, these new simulation data, and available simulation data in literatures about a hard core attractive Yukawa fluid and a Sutherland fluid, are used to test the non-HS CPE 3rd-order thermodynamic perturbation theory (TPT) and give a comparison between the non-HS CPE 3rd-order TPT and other theoretical approaches. It is indicated that the non-HS CPE 3rd-order TPT is superior to other traditional TPT such as van der Waals/HS (vdW/HS), perturbation theory 2 (PT2)/HS, and vdW/Yukawa (vdW/Y) theory or analytical equation of state such as mean spherical approximation (MSA)-equation of state and is at least comparable to several currently the most accurate Ornstein-Zernike integral equation theories. It is discovered that three technical issues, i.e., opening up new bridge function approximation for the reference potential, choosing proper reference potential, and/or using proper thermodynamic route for calculation of f(ex-ref), chiefly decide the quality of the non-HS CPE TPT. Considering that the non-HS perturbation scheme applies for a wide variety of model fluids, and its implementation in the CPE thermodynamic perturbation framework is amenable to high-order truncation, the non-HS CPE 3rd-order or higher order TPT will be more promising once the above-mentioned three technological advances are established. © 2011 American Institute of Physics

Theory of adsorption in a polydisperse templated porous material: Hard sphere systems

NASA Astrophysics Data System (ADS)

RŻysko, Wojciech; Sokołowski, Stefan; Pizio, Orest

2002-03-01

A theoretical description of adsorption in a templated porous material, formed by an equilibrium quench of a polydisperse fluid composed of matrix and template particles and subsequent removal of the template particles is presented. The approach is based on the solution of the replica Ornstein-Zernike equations with Percus-Yevick and hypernetted chain closures. The method of solution uses expansions of size-dependent correlation functions into Fourier series, as described by Lado [J. Chem. Phys. 108, 6441 (1998)]. Specific calculations have been carried out for model systems, composed of hard spheres.

Dynamics of hard sphere colloidal dispersions

NASA Technical Reports Server (NTRS)

Zhu, J. X.; Chaikin, Paul M.; Phan, S.-E.; Russel, W. B.

1994-01-01

Our objective is to perform on homogeneous, fully equilibrated dispersions the full set of experiments characterizing the transition from fluid to solid and the properties of the crystalline and glassy solid. These include measurements quantifying the nucleation and growth of crystallites, the structure of the initial fluid and the fully crystalline solid, and Brownian motion of particles within the crystal, and the elasticity of the crystal and the glass. Experiments are being built and tested for ideal microgravity environment. Here we describe the ground based effort, which exploits a fluidized bed to create a homogeneous, steady dispersion for the studies. The differences between the microgravity environment and the fluidized bed is gauged by the Peclet number Pe, which measures the rate of convection/sedimentation relative to Brownian motion. We have designed our experiment to accomplish three types of measurements on hard sphere suspensions in a fluidized bed: the static scattering intensity as a function of angle to determine the structure factor, the temporal autocorrelation function at all scattering angles to probe the dynamics, and the amplitude of the response to an oscillatory forcing to deduce the low frequency viscoelasticity. Thus the scattering instrument and the colloidal dispersion were chosen such as that the important features of each physical property lie within the detectable range for each measurement.

Self-diffusion coefficients and shear viscosity of inverse power fluids: from hard- to soft-spheres.

PubMed

Heyes, D M; Brańka, A C

2008-07-21

Molecular dynamics computer simulation has been used to compute the self-diffusion coefficient, D, and shear viscosity, eta(s), of soft-sphere fluids, in which the particles interact through the soft-sphere or inverse power pair potential, phi(r) = epsilon(sigma/r)(n), where n measures the steepness or stiffness of the potential, and epsilon and sigma are a characteristic energy and distance, respectively. The simulations were carried out on monodisperse systems for a range of n values from the hard-sphere (n --> infinity) limit down to n = 4, and up to densities in excess of the fluid-solid co-existence value. A new analytical procedure is proposed which reproduces the transport coefficients at high densities, and can be used to extrapolate the data to densities higher than accurately accessible by simulation or experiment, and tending to the glass transition. This formula, DX(c-1) proportional, variant A/X + B, where c is an adjustable parameter, and X is either the packing fraction or the pressure, is a development of one proposed by Dymond. In the expression, -A/B is the value of X at the ideal glass transition (i.e., where D and eta(s)(-1) --> 0). Estimated values are presented for the packing fraction and the pressure at the glass transition for n values between the hard and soft particle limits. The above expression is also shown to reproduce the high density viscosity data of supercritical argon, krypton and nitrogen. Fits to the soft-sphere simulation transport coefficients close to solid-fluid co-existence are also made using the analytic form, ln(D) = alpha(X)X, and n-dependence of the alpha(X) is presented (X is either the packing fraction or the pressure).

Effect of hardness on acute toxicity of metal mixtures using Daphnia magna: prediction of acid mine drainage toxicity.

PubMed

Yim, Jin Hee; Kim, Kyoung W; Kim, Sang D

2006-11-02

In this study, the effect of hardness on the combined outcome of metal mixtures was investigated using Daphnia magna. The toxic unit (TU) was calculated using modified LC(50) values based on the hardness (i.e., LC(50-soft) and LC(50-hard)). From a bioassay test, the degree of sensitivity to hardness on the toxicity changes was in the order: Cdhard test solution was replaced with a soft test solution. In mixture toxicity tests, the difference in the test solution hardness was found to clearly cause different toxicities, as determined by the TU calculated by the LC(50-hard), using the toxicity of a standard culture medium as the reference. That is, approximately four to five times higher toxicity was observed in soft (i.e., 44+/-4 mg/L as CaCO(3)) rather than hard water (i.e., 150+/-10mg/L as CaCO(3)) test solutions. In the tests where the modified reference toxicity values (i.e., LC(50-soft) and LC(50-hard) for soft and hard test solution, respectively) obtained from the individual metal toxicity tests with different hardness were used to calculate the TU, the results showed very similar D. magna toxicities to those of the TU from the mixture of soft and hard test solutions, regardless of the hardness. According to the toxicity results of the mixture, the aquatic toxic effects of the acid mine drainage (AMD) collected from mine areas that contained metal mixtures were investigated using Daphnia magna and the modified LC(50) value of the TU hardness function calculated for varying solution hardness. The results of the biological WET test closely matched our overall prediction, with significant correlation, having a p-value of 0.513 in one way ANOVA test (n=19). Therefore, this study revealed that the predicted toxicity of the metal mixture agreed well with the biological toxicity test when the modified LC(50) value was employed as the basis of hardness in the TU calculation.

Structural properties of liquid lanthanides using charge hard sphere reference system

NASA Astrophysics Data System (ADS)

Thakora, P. B.; Sonvane, Y. A.; Patel, H. P.; Gajjar, P. N.; Jani, A. R.

2012-06-01

In the present paper Charge Hard Sphere (CHS) system is employed to investigate the structural properties like long wavelength limit S(0), isothermal compressibility (χT) and coordination number n for some liquid lanthanides viz.: La, Ce, Pr, Nd, Eu, Gd, Tb, Dy, Ho, Er, Yb and Lu. Our well established parameter free model potential is used to describe the electron-ion interaction alongwith sarkar et al. dielectric function. From the present results, it is seen that good agreement between present results and available experimental data have been achieved. At last, we establish the applicability of our parameter free model potential and CHS method to account such structural properties.

Hydrodynamic correlation functions of hard-sphere fluids at short times

NASA Astrophysics Data System (ADS)

Leegwater, Jan A.; van Beijeren, Henk

1989-11-01

The short-time behavior of the coherent intermediate scattering function for a fluid of hard-sphere particles is calculated exactly through order t 4, and the other hydrodynamic correlation functions are calculated exactly through order t 2. It is shown that for all of the correlation functions considered the Enskog theory gives a fair approximation. Also, the initial time behavior of various Green-Kubo integrands is studied. For the shear-viscosity integrand it is found that at density nσ3=0.837 the prediction of the Enskog theory is 32% too low. The initial value of the bulk viscosity integrand is nonzero, in contrast to the Enskog result. The initial value of the thermal conductivity integrand at high densities is predicted well by Enskog theory.

Effect of the addition of mixture of plant components on the mechanical properties of wheat bread

NASA Astrophysics Data System (ADS)

Wójcik, Monika; Dziki, Dariusz; Biernacka, Beata; Różyło, Renata; Miś, Antoni; Hassoon, Waleed H.

2017-10-01

Instrumental methods of measuring the mechanical properties of bread can be used to determine changes in the properties of it during storage, as well as to determine the effect of various additives on the bread texture. The aim of this study was to investigate the effect of the mixture of plant components on the physical properties of wheat bread. In particular, the mechanical properties of the crumb and crust were studied. A sensory evaluation of the end product was also performed. The mixture of plant components included: carob fiber, milled grain red quinoa and black oat (1:2:2) - added at 0, 5, 10, 15, 20, 25 % - into wheat flour. The results showed that the increase of the addition of the proposed additive significantly increased the water absorption of flour mixtures. Moreover, the use of the mixture of plant components above 5% resulted in the increase of bread volume and decrease of crumb density. Furthermore, the addition of the mixture of plant components significantly affected the mechanical properties of bread crumb. The hardness of crumb also decreased as a result of the mixture of plant components addition. The highest cohesiveness was obtained for bread with 10% of additive and the lowest for bread with 25% of mixture of plant components. Most importantly, the enrichment of wheat flour with the mixture of plant components significantly reduced the crust failure force and crust failure work. The results of sensory evaluation showed that the addition of the mixture of plant components of up to 10% had little effect on bread quality.

Monte Carlo study of four dimensional binary hard hypersphere mixtures

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Whitlock, Paula A.

2012-01-01

A multithreaded Monte Carlo code was used to study the properties of binary mixtures of hard hyperspheres in four dimensions. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, 0.6, and 0.8. Many total densities of the binary mixtures were investigated. The pair correlation functions and the equations of state were determined and compared with other simulation results and theoretical predictions. At lower diameter ratios the pair correlation functions of the mixture agree with the pair correlation function of a one component fluid at an appropriately scaled density. The theoretical results for the equation of state compare well to the Monte Carlo calculations for all but the highest densities studied.

A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trinh, Thi-Kim-Hoang; Laboratoire de Science des Procédés et des Matériaux; Passarello, Jean-Philippe, E-mail: Jean-Philippe.Passarello@lspm.cnrs.fr

This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov [Polym. Sci., Ser. A 49(6), 745–756 (2007)] to a square-well chain. Using the thermodynamic perturbation theory, an additional term is proposed that describes the effect of perturbing the chain of square well spheres by a non-additive parameter. In order to validate this development, NPT Monte Carlo simulations of thermodynamic and structural properties of the non-additive square well for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factors originating from the theory and thosemore » from molecular simulations.« less

Tuning the phase diagram of colloid-polymer mixtures via Yukawa interactions

NASA Astrophysics Data System (ADS)

González García, Álvaro; Tuinier, Remco

2016-12-01

Theory that predicts the phase behavior of interacting Yukawa spheres in a solution containing nonadsorbing polymer is presented. Our approach accounts for multiple overlap of depletion zones. It is found that additional Yukawa interactions beyond hard core interactions strongly affect the location and presence of coexistence regions and phase states. The theoretical phase diagrams are compared with Monte Carlo simulations. The agreement between the two approaches supports the validity of the theoretical approximations made and confirms that, by choosing the parameters of the interaction potentials, tuning of the binodals is possible. The critical end point characterizes the phase diagram topology. It is demonstrated how an additional Yukawa interaction shifts this point with respect to the hard sphere case. Provided a certain depletant-to-colloid size ratio for which a stable colloidal gas-liquid phase coexistence takes place for hard spheres, added direct interactions turn this into a metastable gas-liquid equilibrium. The opposite case, the induction of a stable gas-liquid coexistence where only fluid-solid was present for hard spheres, is also reported.

Coordinated HArd Sphere Model (CHASM): A Simplified Model for Silicate and Oxide Liquids at Mantle Conditions

NASA Astrophysics Data System (ADS)

Wolf, A. S.; Asimow, P. D.; Stevenson, D. J.

2013-12-01

Recent first-principles theoretical calculations (Stixrude 2009) and experimental shock-wave investigations (Mosenfelder 2009) indicate that melting perovskite requires significantly less energy than previously thought, supporting the idea of a deep-mantle magma ocean early in Earth's history. The modern-day solid Earth is thus likely the result of crystallization from an early predominantly molten state, a process that is primarily controlled by the poorly understood behavior of silicate melts at extreme pressures and temperatures. Probing liquid thermodynamics at mantle conditions is difficult for both theory and experiment, and further challenges are posed by the large relevant compositional space including at least MgO, SiO2, and FeO. First-principles molecular dynamics has been used with great success to determine the high P-T properties of a small set of fixed composition silicate-oxide liquids including MgO (Karki 2006), SiO2 (Karki 2007), Mg2SiO4 (de Koker 2008), MgSiO3 (Stixrude 2005), and Fe2SiO4 (Ramo 2012). While extremely powerful, this approach has limitations including high computational cost, lower bounds on temperature due to relaxation constraints, as well as restrictions to length scales and time scales that are many orders of magnitude smaller than those relevant to the Earth or experimental methods. As a compliment to accurate first-principles calculations, we have developed the Coordinated HArd Sphere Model (CHASM). We extend the standard hard sphere mixture model, recently applied to silicate liquids by Jing (2011), by accounting for the range of oxygen coordination states available to liquid cations. Utilizing approximate analytic expressions for the hard sphere model, the method can predict complex liquid structure and thermodynamics while remaining computationally efficient. Requiring only minutes on standard desktop computers rather than months on supercomputers, the CHASM approach is well-suited to providing an approximate thermodynamic

Bulk dynamics of Brownian hard disks: Dynamical density functional theory versus experiments on two-dimensional colloidal hard spheres

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Thorneywork, Alice L.; Dullens, Roel P. A.; Roth, Roland

2018-03-01

Using dynamical density functional theory (DDFT), we theoretically study Brownian self-diffusion and structural relaxation of hard disks and compare to experimental results on quasi two-dimensional colloidal hard spheres. To this end, we calculate the self-van Hove correlation function and distinct van Hove correlation function by extending a recently proposed DDFT-approach for three-dimensional systems to two dimensions. We find that the theoretical results for both self-part and distinct part of the van Hove function are in very good quantitative agreement with the experiments up to relatively high fluid packing fractions of roughly 0.60. However, at even higher densities, deviations between the experiment and the theoretical approach become clearly visible. Upon increasing packing fraction, in experiments, the short-time self-diffusive behavior is strongly affected by hydrodynamic effects and leads to a significant decrease in the respective mean-squared displacement. By contrast, and in accordance with previous simulation studies, the present DDFT, which neglects hydrodynamic effects, shows no dependence on the particle density for this quantity.

Molecular simulation of fluid mixtures in bulk and at solid-liquid interfaces

NASA Astrophysics Data System (ADS)

Kern, Jesse L.

The properties of a diverse range of mixture systems at interfaces are investigated using a variety of computational techniques. Molecular simulation is used to examine the thermodynamic, structural, and transport properties of heterogeneous systems of theoretical and practical importance. The study of binary hard-sphere mixtures at a hard wall demonstrates the high accuracy of recently developed classical-density functionals. The study of aluminum--gallium solid--liquid heterogeneous interfaces predicts a significant amount of prefreezing of the liquid by adopting the structure of the solid surface. The study of ethylene-expanded methanol within model silica mesopores shows the effect of confinement and surface functionalzation on the mixture composition and transport inside of the pores. From our molecular-dynamics study of binary hard-sphere fluid mixtures at a hard wall, we obtained high-precision calculations of the wall-fluid interfacial free energies, gamma. We have considered mixtures of varying diameter ratio, alpha = 0.7,0.8,0.9; mole fraction, x 1 = 0.25,0.50,0.75; and packing fraction, eta < 0.50. Using Gibbs-Cahn Integration, gamma is calculated from the system pressure, chemical potentials, and density profiles. Recent classical density-functional theory predictions agree very well with our results. Structural, thermodynamic, and transport properties of the aluminum--gallium solid--liquid interface at 368 K are obtained for the (100), (110), and (111) orientations using molecular dynamics. Density, potential energy, stress, and diffusion profiles perpendicular to the interface are calculated. The layers of Ga that form on the Al surface are strongly adsorbed and take the in-plane structure of the underlying crystal layers for all orientations, which results in significant compressive stress on the Ga atoms. Bulk methanol--ethylene mixtures under vapor-liquid equilibrium conditions have been characterized using Monte Carlo and molecular dynamics. The

Analytical expression for the correlation function of a hard sphere chain fluid

NASA Astrophysics Data System (ADS)

Chang, Jaeeon; Kim, Hwayong

A closed form expression is given for the correlation function of flexible hard sphere chain fluid. A set of integral equations obtained from Wertheim's multidensity Ornstein-Zernike integral equation theory with the polymer Percus-Yevick ideal chain approximation is considered. Applying the Laplace transformation method to the integral equations and then solving the resulting equations algebraically, the Laplace transforms of individual correlation functions are obtained. By inverse Laplace transformation the inter- and intramolecular radial distribution functions (RDFs) are obtained in closed forms up to 3D(D is segment diameter). These analytical expressions for the RDFs would be useful in developing the perturbation theory of chain fluids.

Thermodynamics and simulation of hard-sphere fluid and solid: Kinetic Monte Carlo method versus standard Metropolis scheme

NASA Astrophysics Data System (ADS)

Ustinov, E. A.

2017-01-01

The paper aims at a comparison of techniques based on the kinetic Monte Carlo (kMC) and the conventional Metropolis Monte Carlo (MC) methods as applied to the hard-sphere (HS) fluid and solid. In the case of the kMC, an alternative representation of the chemical potential is explored [E. A. Ustinov and D. D. Do, J. Colloid Interface Sci. 366, 216 (2012)], which does not require any external procedure like the Widom test particle insertion method. A direct evaluation of the chemical potential of the fluid and solid without thermodynamic integration is achieved by molecular simulation in an elongated box with an external potential imposed on the system in order to reduce the particle density in the vicinity of the box ends. The existence of rarefied zones allows one to determine the chemical potential of the crystalline phase and substantially increases its accuracy for the disordered dense phase in the central zone of the simulation box. This method is applicable to both the Metropolis MC and the kMC, but in the latter case, the chemical potential is determined with higher accuracy at the same conditions and the number of MC steps. Thermodynamic functions of the disordered fluid and crystalline face-centered cubic (FCC) phase for the hard-sphere system have been evaluated with the kinetic MC and the standard MC coupled with the Widom procedure over a wide range of density. The melting transition parameters have been determined by the point of intersection of the pressure-chemical potential curves for the disordered HS fluid and FCC crystal using the Gibbs-Duhem equation as a constraint. A detailed thermodynamic analysis of the hard-sphere fluid has provided a rigorous verification of the approach, which can be extended to more complex systems.

Percolation, phase separation, and gelation in fluids and mixtures of spheres and rods

NASA Astrophysics Data System (ADS)

Jadrich, Ryan; Schweizer, Kenneth S.

2011-12-01

The relationship between kinetic arrest, connectivity percolation, structure and phase separation in protein, nanoparticle, and colloidal suspensions is a rich and complex problem. Using a combination of integral equation theory, connectivity percolation methods, naïve mode coupling theory, and the activated dynamics nonlinear Langevin equation approach, we study this problem for isotropic one-component fluids of spheres and variable aspect ratio rigid rods, and also percolation in rod-sphere mixtures. The key control parameters are interparticle attraction strength and its (short) spatial range, total packing fraction, and mixture composition. For spherical particles, formation of a homogeneous one-phase kinetically stable and percolated physical gel is predicted to be possible, but depends on non-universal factors. On the other hand, the dynamic crossover to activated dynamics and physical bond formation, which signals discrete cluster formation below the percolation threshold, almost always occurs in the one phase region. Rods more easily gel in the homogeneous isotropic regime, but whether a percolation or kinetic arrest boundary is reached first upon increasing interparticle attraction depends sensitively on packing fraction, rod aspect ratio and attraction range. Overall, the connectivity percolation threshold is much more sensitive to attraction range than either the kinetic arrest or phase separation boundaries. Our results appear to be qualitatively consistent with recent experiments on polymer-colloid depletion systems and brush mediated attractive nanoparticle suspensions.

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duignan, Timothy T.; Baer, Marcel D.; Schenter, Gregory K.

Determining the solvation free energies of single ions in water is one of the most fundamental problems in physical chemistry and yet many unresolved questions remain. In particular, the ability to decompose the solvation free energy into simple and intuitive contributions will have important implications for coarse grained models of electrolyte solution. Here, we provide rigorous definitions of the various types of single ion solvation free energies based on different simulation protocols. We calculate solvation free energies of charged hard spheres using density functional theory interaction potentials with molecular dynamics simulation (DFT-MD) and isolate the effects of charge and cavitation,more » comparing to the Born (linear response) model. We show that using uncorrected Ewald summation leads to highly unphysical values for the solvation free energy and that charging free energies for cations are approximately linear as a function of charge but that there is a small non-linearity for small anions. The charge hydration asymmetry (CHA) for hard spheres, determined with quantum mechanics, is much larger than for the analogous real ions. This suggests that real ions, particularly anions, are significantly more complex than simple charged hard spheres, a commonly employed representation. We would like to thank Thomas Beck, Shawn Kathmann, Richard Remsing and John Weeks for helpful discussions. Computing resources were generously allocated by PNNL's Institutional Computing program. This research also used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. TTD, GKS, and CJM were supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. MDB was supported by MS3 (Materials Synthesis and Simulation Across

Physics of Hard Spheres Experiment: Significant and Quantitative Findings Made

NASA Technical Reports Server (NTRS)

Doherty, Michael P.

2000-01-01

Direct examination of atomic interactions is difficult. One powerful approach to visualizing atomic interactions is to study near-index-matched colloidal dispersions of microscopic plastic spheres, which can be probed by visible light. Such spheres interact through hydrodynamic and Brownian forces, but they feel no direct force before an infinite repulsion at contact. Through the microgravity flight of the Physics of Hard Spheres Experiment (PHaSE), researchers have sought a more complete understanding of the entropically driven disorder-order transition in hard-sphere colloidal dispersions. The experiment was conceived by Professors Paul M. Chaikin and William B. Russel of Princeton University. Microgravity was required because, on Earth, index-matched colloidal dispersions often cannot be density matched, resulting in significant settling over the crystallization period. This settling makes them a poor model of the equilibrium atomic system, where the effect of gravity is truly negligible. For this purpose, a customized light-scattering instrument was designed, built, and flown by the NASA Glenn Research Center at Lewis Field on the space shuttle (shuttle missions STS 83 and STS 94). This instrument performed both static and dynamic light scattering, with sample oscillation for determining rheological properties. Scattered light from a 532- nm laser was recorded either by a 10-bit charge-coupled discharge (CCD) camera from a concentric screen covering angles of 0 to 60 or by sensitive avalanche photodiode detectors, which convert the photons into binary data from which two correlators compute autocorrelation functions. The sample cell was driven by a direct-current servomotor to allow sinusoidal oscillation for the measurement of rheological properties. Significant microgravity research findings include the observation of beautiful dendritic crystals, the crystallization of a "glassy phase" sample in microgravity that did not crystallize for over 1 year in 1g

On the Boltzmann-Grad Limit for Smooth Hard-Sphere Systems

NASA Astrophysics Data System (ADS)

Tessarotto, Massimo; Cremaschini, Claudio; Mond, Michael; Asci, Claudio; Soranzo, Alessandro; Tironi, Gino

2018-03-01

The problem is posed of the prescription of the so-called Boltzmann-Grad limit operator (L_{BG}) for the N-body system of smooth hard-spheres which undergo unary, binary as well as multiple elastic instantaneous collisions. It is proved, that, despite the non-commutative property of the operator L_{BG}, the Boltzmann equation can nevertheless be uniquely determined. In particular, consistent with the claim of Uffink and Valente (Found Phys 45:404, 2015) that there is "no time-asymmetric ingredient" in its derivation, the Boltzmann equation is shown to be time-reversal symmetric. The proof is couched on the "ab initio" axiomatic approach to the classical statistical mechanics recently developed (Tessarotto et al. in Eur Phys J Plus 128:32, 2013). Implications relevant for the physical interpretation of the Boltzmann H-theorem and the phenomenon of decay to kinetic equilibrium are pointed out.

A novel approach for fabricating NiO hollow spheres for gas sensors

NASA Astrophysics Data System (ADS)

Kuang, Chengwei; Zeng, Wen; Ye, Hong; Li, Yanqiong

2018-03-01

Hollow spheres are usually fabricated by hard template methods or soft template methods with soft surfactants, which is quiet tedious and time-consuming. In this paper, NiO hollow spheres with fluffy surface were successfully synthesized by a facile hydrothermal method and subsequent calcination, where bubbles acted as the template. NiO hollow spheres exhibited excellent gas sensing performances, which results from its hollow structure and high specific surface area. In addition, a possible evolution mechanism of NiO hollow spheres was proposed based on experimental results.

Dynamic hardness of metals

NASA Astrophysics Data System (ADS)

Liang, Xuecheng

Dynamic hardness (Pd) of 22 different pure metals and alloys having a wide range of elastic modulus, static hardness, and crystal structure were measured in a gas pulse system. The indentation contact diameter with an indenting sphere and the radius (r2) of curvature of the indentation were determined by the curve fitting of the indentation profile data. r 2 measured by the profilometer was compared with that calculated from Hertz equation in both dynamic and static conditions. The results indicated that the curvature change due to elastic recovery after unloading is approximately proportional to the parameters predicted by Hertz equation. However, r 2 is less than the radius of indenting sphere in many cases which is contradictory to Hertz analysis. This discrepancy is believed due to the difference between Hertzian and actual stress distributions underneath the indentation. Factors which influence indentation elastic recovery were also discussed. It was found that Tabor dynamic hardness formula always gives a lower value than that directly from dynamic hardness definition DeltaE/V because of errors mainly from Tabor's rebound equation and the assumption that dynamic hardness at the beginning of rebound process (Pr) is equal to kinetic energy change of an impact sphere over the formed crater volume (Pd) in the derivation process for Tabor's dynamic hardness formula. Experimental results also suggested that dynamic to static hardness ratio of a material is primarily determined by its crystal structure and static hardness. The effects of strain rate and temperature rise on this ratio were discussed. A vacuum rotating arm apparatus was built to measure Pd at 70, 127, and 381 mum sphere sizes, these results exhibited that Pd is highly depended on the sphere size due to the strain rate effects. P d was also used to substitute for static hardness to correlate with abrasion and erosion resistance of metals and alloys. The particle size effects observed in erosion were

QSAR prediction of additive and non-additive mixture toxicities of antibiotics and pesticide.

PubMed

Qin, Li-Tang; Chen, Yu-Han; Zhang, Xin; Mo, Ling-Yun; Zeng, Hong-Hu; Liang, Yan-Peng

2018-05-01

Antibiotics and pesticides may exist as a mixture in real environment. The combined effect of mixture can either be additive or non-additive (synergism and antagonism). However, no effective predictive approach exists on predicting the synergistic and antagonistic toxicities of mixtures. In this study, we developed a quantitative structure-activity relationship (QSAR) model for the toxicities (half effect concentration, EC 50 ) of 45 binary and multi-component mixtures composed of two antibiotics and four pesticides. The acute toxicities of single compound and mixtures toward Aliivibrio fischeri were tested. A genetic algorithm was used to obtain the optimized model with three theoretical descriptors. Various internal and external validation techniques indicated that the coefficient of determination of 0.9366 and root mean square error of 0.1345 for the QSAR model predicted that 45 mixture toxicities presented additive, synergistic, and antagonistic effects. Compared with the traditional concentration additive and independent action models, the QSAR model exhibited an advantage in predicting mixture toxicity. Thus, the presented approach may be able to fill the gaps in predicting non-additive toxicities of binary and multi-component mixtures. Copyright © 2018 Elsevier Ltd. All rights reserved.

Uniform phases in fluids of hard isosceles triangles: One-component fluid and binary mixtures

NASA Astrophysics Data System (ADS)

Martínez-Ratón, Yuri; Díaz-De Armas, Ariel; Velasco, Enrique

2018-05-01

We formulate the scaled particle theory for a general mixture of hard isosceles triangles and calculate different phase diagrams for the one-component fluid and for certain binary mixtures. The fluid of hard triangles exhibits a complex phase behavior: (i) the presence of a triatic phase with sixfold symmetry, (ii) the isotropic-uniaxial nematic transition is of first order for certain ranges of aspect ratios, and (iii) the one-component system exhibits nematic-nematic transitions ending in critical points. We found the triatic phase to be stable not only for equilateral triangles but also for triangles of similar aspect ratios. We focus the study of binary mixtures on the case of symmetric mixtures: equal particle areas with aspect ratios (κi) symmetric with respect to the equilateral one, κ1κ2=3 . For these mixtures we found, aside from first-order isotropic-nematic and nematic-nematic transitions (the latter ending in a critical point): (i) a region of triatic phase stability even for mixtures made of particles that do not form this phase at the one-component limit, and (ii) the presence of a Landau point at which two triatic-nematic first-order transitions and a nematic-nematic demixing transition coalesce. This phase behavior is analogous to that of a symmetric three-dimensional mixture of rods and plates.

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: polyampholyte and polyelectrolyte solutions.

PubMed

Jiang, Hao; Adidharma, Hertanto

2014-11-07

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.

Structure and anomalous solubility for hard spheres in an associating lattice gas model.

PubMed

Szortyka, Marcia M; Girardi, Mauricio; Henriques, Vera B; Barbosa, Marcia C

2012-08-14

In this paper we investigate the solubility of a hard-sphere gas in a solvent modeled as an associating lattice gas. The solution phase diagram for solute at 5% is compared with the phase diagram of the original solute free model. Model properties are investigated both through Monte Carlo simulations and a cluster approximation. The model solubility is computed via simulations and is shown to exhibit a minimum as a function of temperature. The line of minimum solubility (TmS) coincides with the line of maximum density (TMD) for different solvent chemical potentials, in accordance with the literature on continuous realistic models and on the "cavity" picture.

Phase behaviour in complementary DNA-coated gold nanoparticles and fd-viruses mixtures: a numerical study.

PubMed

Chiappini, Massimiliano; Eiser, Erika; Sciortino, Francesco

2017-01-01

A new gel-forming colloidal system based on a binary mixture of fd-viruses and gold nanoparticles functionalized with complementary DNA single strands has been recently introduced. Upon quenching below the DNA melt temperature, such a system results in a highly porous gel state, that may be developed in a new functional material of tunable porosity. In order to shed light on the gelation mechanism, we introduce a model closely mimicking the experimental one and we explore via Monte Carlo simulations its equilibrium phase diagram. Specifically, we model the system as a binary mixture of hard rods and hard spheres mutually interacting via a short-range square-well attractive potential. In the experimental conditions, we find evidence of a phase separation occurring either via nucleation-and-growth or via spinodal decomposition. The spinodal decomposition leads to the formation of small clusters of bonded rods and spheres whose further diffusion and aggregation leads to the formation of a percolating network in the system. Our results are consistent with the hypothesis that the mixture of DNA-coated fd-viruses and gold nanoparticles undergoes a non-equilibrium gelation via an arrested spinodal decomposition mechanism.

Specific surface area of overlapping spheres in the presence of obstructions

NASA Astrophysics Data System (ADS)

Jenkins, D. R.

2013-02-01

This study considers the random placement of uniform sized spheres, which may overlap, in the presence of another set of randomly placed (hard) spheres, which do not overlap. The overlapping spheres do not intersect the hard spheres. It is shown that the specific surface area of the collection of overlapping spheres is affected by the hard spheres, such that there is a minimum in the specific surface area as a function of the relative size of the two sets of spheres. The occurrence of the minimum is explained in terms of the break-up of pore connectivity. The configuration can be considered to be a simple model of the structure of a porous composite material. In particular, the overlapping particles represent voids while the hard particles represent fillers. Example materials are pervious concrete, metallurgical coke, ice cream, and polymer composites. We also show how the material properties of such composites are affected by the void structure.

Specific surface area of overlapping spheres in the presence of obstructions.

PubMed

Jenkins, D R

2013-02-21

This study considers the random placement of uniform sized spheres, which may overlap, in the presence of another set of randomly placed (hard) spheres, which do not overlap. The overlapping spheres do not intersect the hard spheres. It is shown that the specific surface area of the collection of overlapping spheres is affected by the hard spheres, such that there is a minimum in the specific surface area as a function of the relative size of the two sets of spheres. The occurrence of the minimum is explained in terms of the break-up of pore connectivity. The configuration can be considered to be a simple model of the structure of a porous composite material. In particular, the overlapping particles represent voids while the hard particles represent fillers. Example materials are pervious concrete, metallurgical coke, ice cream, and polymer composites. We also show how the material properties of such composites are affected by the void structure.

Phase behavior of colloidal dimers and hydrodynamic instabilities in binary mixtures

NASA Astrophysics Data System (ADS)

Milinkovic, K.

2013-05-01

We use computer simulations to study colloidal suspensions comprised of either bidisperse spherical particles or monodisperse dimer particles. The two main simulation techniques employed are a hybrid between molecular dynamics and stochastic rotation dynamics (MD-SRD), and a Monte Carlo (MC) algorithm. MD-SRD allows us to take Brownian motion and hydrodynamic interactions into account, while we use MC simulations to study equilibrium phase behavior. The first part of this thesis is dedicated to studying the Rayleigh-Taylor-like hydrodynamic instabilities which form in binary colloidal mixtures. Configurations with initially inhomogeneous distributions of colloidal species let to sediment in confinement will undergo the instability, and here we have studied the formation, evolution and the structural organization of the colloids within the instability as a function of the properties of the binary mixture. We found that the distribution of the colloids within the instability does not depend significantly on the composition of the mixtures, but does depend greatly on the relative magnitudes of the particle Peclet numbers. To follow the time evolution of the instability formation we calculated the spatial colloid velocity correlation functions, observing alternating regions in which the particle sedimentation velocities are correlated and anticorrelated. These observations are consistent with the network-like structures which are characteristic for Rayleigh-Taylor instabilities. We also calculated the growth rates of the unstable modes both from our simulation data and theoretically, finding good agreement between the obtained results. The second part of this thesis focuses on the phase behavior of monodisperse dimer systems. We first studied the phase behavior of hard snowman-shaped particles which consist of tangential hard spheres with different diameters. We used Monte Carlo simulations and free energy calculations to obtain the phase diagram as a function of the

Transport properties of nonelectrolyte mixtures. IX. Viscosity coefficients for acetonitrile and for three mixtures of toluene+acetonitrile from 25 to 100°c at pressures up to 500 MPa

NASA Astrophysics Data System (ADS)

Dymond, J. H.; Awan, M. A.; Glen, N. F.; Isdale, J. D.

1991-05-01

A two-coil self-centering falling-body viscometer has been used to measure viscosity coefficients for acetonitrile and three binary mixtures of toluene+ acetonitrile at 25, 50, 75, and 100°C and pressures up to 500 MPa. The results for acetonitrile can be interpreted by an approach based on hard-sphere theory, with a roughness factor of 1.46. The binary-mixture data are well represented by the Grunberg and Nissan equation with a mixing parameter which is pressure and temperature dependent but composition independent.

Dynamics in dense hard-sphere colloidal suspensions

NASA Astrophysics Data System (ADS)

Orsi, Davide; Fluerasu, Andrei; Moussaïd, Abdellatif; Zontone, Federico; Cristofolini, Luigi; Madsen, Anders

2012-01-01

The dynamic behavior of a hard-sphere colloidal suspension was studied by x-ray photon correlation spectroscopy and small-angle x-ray scattering over a wide range of particle volume fractions. The short-time mobility of the particles was found to be smaller than that of free particles even at relatively low concentrations, showing the importance of indirect hydrodynamic interactions. Hydrodynamic functions were derived from the data, and for moderate particle volume fractions (Φ≤ 0.40) there is good agreement with earlier many-body theory calculations by Beenakker and Mazur [Physica A0378-437110.1016/0378-4371(84)90206-1 120, 349 (1984)]. Important discrepancies appear at higher concentrations, above Φ≈ 0.40, where the hydrodynamic effects are overestimated by the Beenakker-Mazur theory, but predicted accurately by an accelerated Stokesian dynamics algorithm developed by Banchio and Brady [J. Chem. Phys.0021-960610.1063/1.1571819 118, 10323 (2003)]. For the relaxation rates, good agreement was also found between the experimental data and a scaling form predicted by the mode coupling theory. In the high concentration range, with the fluid suspensions approaching the glass transition, the long-time diffusion coefficient was compared with the short-time collective diffusion coefficient to verify a scaling relation previously proposed by Segrè and Pusey [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.77.771 77, 771 (1996)]. We discuss our results in view of previous experimental attempts to validate this scaling law [L. Lurio , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.84.785 84, 785 (2000)].

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiang, Hao; Adidharma, Hertanto, E-mail: adidharm@uwyo.edu

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must thereforemore » be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.« less

Chemical Mixture Risk Assessment Additivity-Based Approaches

EPA Science Inventory

Powerpoint presentation includes additivity-based chemical mixture risk assessment methods. Basic concepts, theory and example calculations are included. Several slides discuss the use of "common adverse outcomes" in analyzing phthalate mixtures.

Floating liquid phase in sedimenting colloid-polymer mixtures.

PubMed

Schmidt, Matthias; Dijkstra, Marjolein; Hansen, Jean-Pierre

2004-08-20

Density functional theory and computer simulation are used to investigate sedimentation equilibria of colloid-polymer mixtures within the Asakura-Oosawa-Vrij model of hard sphere colloids and ideal polymers. When the ratio of buoyant masses of the two species is comparable to the ratio of differences in density of the coexisting bulk (colloid) gas and liquid phases, a stable "floating liquid" phase is found, i.e., a thin layer of liquid sandwiched between upper and lower gas phases. The full phase diagram of the mixture under gravity shows coexistence of this floating liquid phase with a single gas phase or a phase involving liquid-gas equilibrium; the phase coexistence lines meet at a triple point. This scenario remains valid for general asymmetric binary mixtures undergoing bulk phase separation.

Simple and accurate theory for strong shock waves in a dense hard-sphere fluid.

PubMed

Montanero, J M; López de Haro, M; Santos, A; Garzó, V

1999-12-01

Following an earlier work by Holian et al. [Phys. Rev. E 47, R24 (1993)] for a dilute gas, we present a theory for strong shock waves in a hard-sphere fluid described by the Enskog equation. The idea is to use the Navier-Stokes hydrodynamic equations but taking the temperature in the direction of shock propagation rather than the actual temperature in the computation of the transport coefficients. In general, for finite densities, this theory agrees much better with Monte Carlo simulations than the Navier-Stokes and (linear) Burnett theories, in contrast to the well-known superiority of the Burnett theory for dilute gases.

Quantitative analysis of the correlations in the Boltzmann-Grad limit for hard spheres

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pulvirenti, M.

2014-12-09

In this contribution I consider the problem of the validity of the Boltzmann equation for a system of hard spheres in the Boltzmann-Grad limit. I briefly review the results available nowadays with a particular emphasis on the celebrated Lanford’s validity theorem. Finally I present some recent results, obtained in collaboration with S. Simonella, concerning a quantitative analysis of the propagation of chaos. More precisely we introduce a quantity (the correlation error) measuring how close a j-particle rescaled correlation function at time t (sufficiently small) is far from the full statistical independence. Roughly speaking, a correlation error of order k, measuresmore » (in the context of the BBKGY hierarchy) the event in which k tagged particles form a recolliding group.« less

Confined disordered strictly jammed binary sphere packings

NASA Astrophysics Data System (ADS)

Chen, D.; Torquato, S.

2015-12-01

Disordered jammed packings under confinement have received considerably less attention than their bulk counterparts and yet arise in a variety of practical situations. In this work, we study binary sphere packings that are confined between two parallel hard planes and generalize the Torquato-Jiao (TJ) sequential linear programming algorithm [Phys. Rev. E 82, 061302 (2010), 10.1103/PhysRevE.82.061302] to obtain putative maximally random jammed (MRJ) packings that are exactly isostatic with high fidelity over a large range of plane separation distances H , small to large sphere radius ratio α , and small sphere relative concentration x . We find that packing characteristics can be substantially different from their bulk analogs, which is due to what we term "confinement frustration." Rattlers in confined packings are generally more prevalent than those in their bulk counterparts. We observe that packing fraction, rattler fraction, and degree of disorder of MRJ packings generally increase with H , though exceptions exist. Discontinuities in the packing characteristics as H varies in the vicinity of certain values of H are due to associated discontinuous transitions between different jammed states. When the plane separation distance is on the order of two large-sphere diameters or less, the packings exhibit salient two-dimensional features; when the plane separation distance exceeds about 30 large-sphere diameters, the packings approach three-dimensional bulk packings. As the size contrast increases (as α decreases), the rattler fraction dramatically increases due to what we call "size-disparity" frustration. We find that at intermediate α and when x is about 0.5 (50-50 mixture), the disorder of packings is maximized, as measured by an order metric ψ that is based on the number density fluctuations in the direction perpendicular to the hard walls. We also apply the local volume-fraction variance στ2(R ) to characterize confined packings and find that these

Analysis of dependent scattering mechanism in hard-sphere Yukawa random media

NASA Astrophysics Data System (ADS)

Wang, B. X.; Zhao, C. Y.

2018-06-01

The structural correlations in the microscopic structures of random media can induce the dependent scattering mechanism and thus influence the optical scattering properties. Based on our recent theory on the dependent scattering mechanism in random media composed of discrete dipolar scatterers [B. X. Wang and C. Y. Zhao, Phys. Rev. A 97, 023836 (2018)], in this paper, we study the hard-sphere Yukawa random media, in order to further elucidate the role of structural correlations in the dependent scattering mechanism and hence optical scattering properties. Here, we consider charged colloidal suspensions, whose effective pair interaction between colloids is described by a screened Coulomb (Yukawa) potential. By means of adding salt ions, the pair interaction between the charged particles can be flexibly tailored and therefore the structural correlations are modified. It is shown that this strategy can affect the optical properties significantly. For colloidal TiO2 suspensions, the modification of electric and magnetic dipole excitations induced by the structural correlations can substantially influence the optical scattering properties, in addition to the far-field interference effect described by the structure factor. However, this modification is only slightly altered by different salt concentrations and is mainly because of the packing-density-dependent screening effect. On the other hand, for low refractive index colloidal polystyrene suspensions, the dependent scattering mechanism mainly involves the far-field interference effect, and the effective exciting field amplitude for the electric dipole almost remains unchanged under different structural correlations. The present study has profound implications for understanding the role of structural correlations in the dependent scattering mechanism.

Antiandrogenic activity of phthalate mixtures: Validity of concentration addition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christen, Verena; Crettaz, Pierre; Oberli-Schrämmli, Aurelia

2012-03-01

Phthalates and bisphenol A have very widespread use leading to significant exposure of humans. They are suspected to interfere with the endocrine system, including the androgen, estrogen and the thyroid hormone system. Here we analyzed the antiandrogenic activity of six binary, and one ternary mixture of phthalates exhibiting complete antiandrogenic dose–response curves, and binary mixtures of phthalates and bisphenol A at equi-effective concentrations of EC{sub 10}, EC{sub 25} and EC{sub 50} in MDA-kb2 cells. Mixture activity followed the concentration addition (CA) model with a tendency to synergism at high and antagonism at low concentrations. Isoboles and the toxic unit approachmore » (TUA) confirmed the additive to synergistic activity of the binary mixtures BBP + DBP, DBP + DEP and DEP + BPA at high concentrations. Both methods indicate a tendency to antagonism for the EC{sub 10} mixtures BBP + DBP, BBP + DEP and DBP + DEP, and the EC{sub 25} mixture of DBP + BPA. A ternary mixture revealed synergism at the EC{sub 50}, and weak antagonistic activity at the EC{sub 25} level by the TUA. A mixture of five phthalates representing a human urine composition and reflecting exposure to corresponding parent compounds showed no antiandrogenic activity. Our study demonstrates that CA is an appropriate concept to account for mixture effects of antiandrogenic phthalates and bisphenol A. The interaction indicates a departure from additivity to antagonism at low concentrations, probably due to interaction with the androgen receptor and/or cofactors. This study emphasizes that a risk assessment of phthalates should account for mixture effects by applying the CA concept. -- Highlights: ► Antiandrogenic activity of mixtures of 2 and 3 phthalates are assessed in MDA-kb2 cells. ► Mixture activities followed the concentration addition model. ► A tendency to synergism at high and antagonism at low levels occurred.« less

A CONTINUUM HARD-SPHERE MODEL OF PROTEIN ADSORPTION

PubMed Central

Finch, Craig; Clarke, Thomas; Hickman, James J.

2012-01-01

Protein adsorption plays a significant role in biological phenomena such as cell-surface interactions and the coagulation of blood. Two-dimensional random sequential adsorption (RSA) models are widely used to model the adsorption of proteins on solid surfaces. Continuum equations have been developed so that the results of RSA simulations can be used to predict the kinetics of adsorption. Recently, Brownian dynamics simulations have become popular for modeling protein adsorption. In this work a continuum model was developed to allow the results from a Brownian dynamics simulation to be used as the boundary condition in a computational fluid dynamics (CFD) simulation. Brownian dynamics simulations were used to model the diffusive transport of hard-sphere particles in a liquid and the adsorption of the particles onto a solid surface. The configuration of the adsorbed particles was analyzed to quantify the chemical potential near the surface, which was found to be a function of the distance from the surface and the fractional surface coverage. The near-surface chemical potential was used to derive a continuum model of adsorption that incorporates the results from the Brownian dynamics simulations. The equations of the continuum model were discretized and coupled to a CFD simulation of diffusive transport to the surface. The kinetics of adsorption predicted by the continuum model closely matched the results from the Brownian dynamics simulation. This new model allows the results from mesoscale simulations to be incorporated into micro- or macro-scale CFD transport simulations of protein adsorption in practical devices. PMID:23729843

Effect of Hydrodynamic Interactions on Self-Diffusion of Quasi-Two-Dimensional Colloidal Hard Spheres.

PubMed

Thorneywork, Alice L; Rozas, Roberto E; Dullens, Roel P A; Horbach, Jürgen

2015-12-31

We compare experimental results from a quasi-two-dimensional colloidal hard sphere fluid to a Monte Carlo simulation of hard disks with small particle displacements. The experimental short-time self-diffusion coefficient D(S) scaled by the diffusion coefficient at infinite dilution, D(0), strongly depends on the area fraction, pointing to significant hydrodynamic interactions at short times in the experiment, which are absent in the simulation. In contrast, the area fraction dependence of the experimental long-time self-diffusion coefficient D(L)/D(0) is in quantitative agreement with D(L)/D(0) obtained from the simulation. This indicates that the reduction in the particle mobility at short times due to hydrodynamic interactions does not lead to a proportional reduction in the long-time self-diffusion coefficient. Furthermore, the quantitative agreement between experiment and simulation at long times indicates that hydrodynamic interactions effectively do not affect the dependence of D(L)/D(0) on the area fraction. In light of this, we discuss the link between structure and long-time self-diffusion in terms of a configurational excess entropy and do not find a simple exponential relation between these quantities for all fluid area fractions.

Structure factor and radial distribution function of some liquid lanthanides using charged hard sphere

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2017-05-01

The structure factor S(q) and radial distribution function g(r) play vital role to study the various structural properties like electronic, dynamic, magnetic etc. The present paper deals with the structural studies of foresaid properties using our newly constructed parameter free model potential with the Charged Hard Sphere (CHS) approximation. The local field correction due to Sarkar et al. is used to incorporate exchange and correlation among the conduction electrons in dielectric screening. Here we report the S(q) and g(r) for some liquid lanthanides viz: La, Ce, Pr, Nd and Eu. Present computed results are compared with the available experimental data. Lastly we found that our parameter free model potential successfully explains the structural propertiesof4fliquidlanthanides.

New approach in direct-simulation of gas mixtures

NASA Technical Reports Server (NTRS)

Chung, Chan-Hong; De Witt, Kenneth J.; Jeng, Duen-Ren

1991-01-01

Results are reported for an investigation of a new direct-simulation Monte Carlo method by which energy transfer and chemical reactions are calculated. The new method, which reduces to the variable cross-section hard sphere model as a special case, allows different viscosity-temperature exponents for each species in a gas mixture when combined with a modified Larsen-Borgnakke phenomenological model. This removes the most serious limitation of the usefulness of the model for engineering simulations. The necessary kinetic theory for the application of the new method to mixtures of monatomic or polyatomic gases is presented, including gas mixtures involving chemical reactions. Calculations are made for the relaxation of a diatomic gas mixture, a plane shock wave in a gas mixture, and a chemically reacting gas flow along the stagnation streamline in front of a hypersonic vehicle. Calculated results show that the introduction of different molecular interactions for each species in a gas mixture produces significant differences in comparison with a common molecular interaction for all species in the mixture. This effect should not be neglected for accurate DSMC simulations in an engineering context.

Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Kai; Fan, Meng; Liu, Yanhui

When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate R{sub c}, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. R{sub c} (or the corresponding critical casting thickness d{sub c}) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small R{sub c} < 10{sup −2} K/s, pure metals and most alloys are typically poor glass-formers with large R{sub c} > 10{sup 10} K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with R{sub c} approachingmore » that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important

Direct measurement of the free energy of aging hard sphere colloidal glasses.

PubMed

Zargar, Rojman; Nienhuis, Bernard; Schall, Peter; Bonn, Daniel

2013-06-21

The nature of the glass transition is one of the most important unsolved problems in condensed matter physics. The difference between glasses and liquids is believed to be caused by very large free energy barriers for particle rearrangements; however, so far it has not been possible to confirm this experimentally. We provide the first quantitative determination of the free energy for an aging hard sphere colloidal glass. The determination of the free energy allows for a number of new insights in the glass transition, notably the quantification of the strong spatial and temporal heterogeneity in the free energy. A study of the local minima of the free energy reveals that the observed variations are directly related to the rearrangements of the particles. Our main finding is that the probability of particle rearrangements shows a power law dependence on the free energy changes associated with the rearrangements similar to the Gutenberg-Richter law in seismology.

Interaction and charge transfer between dielectric spheres: Exact and approximate analytical solutions.

PubMed

Lindén, Fredrik; Cederquist, Henrik; Zettergren, Henning

2016-11-21

We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that describe polarization effects to infinite orders in the inverse of the distance between the sphere centers. In addition, we show that these exact solutions may be approximated by much simpler analytical expressions that are useful for many practical applications. This is exemplified through calculations of Langevin type cross sections for forming a compound system of two colliding spheres and through calculations of electron transfer cross sections. We find that it is important to account for dielectric properties and finite sphere sizes in such calculations, which for example may be useful for describing the evolution, growth, and dynamics of nanometer sized dielectric objects such as molecular clusters or dust grains in different environments including astrophysical ones.

Essential roles of protein-solvent many-body correlation in solvent-entropy effect on protein folding and denaturation: comparison between hard-sphere solvent and water.

PubMed

Oshima, Hiraku; Kinoshita, Masahiro

2015-04-14

In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent models and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the ambient

Essential roles of protein-solvent many-body correlation in solvent-entropy effect on protein folding and denaturation: Comparison between hard-sphere solvent and water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Oshima, Hiraku; Kinoshita, Masahiro, E-mail: kinoshit@iae.kyoto-u.ac.jp

In earlier works, we showed that the entropic effect originating from the translational displacement of water molecules plays the pivotal role in protein folding and denaturation. The two different solvent models, hard-sphere solvent and model water, were employed in theoretical methods wherein the entropic effect was treated as an essential factor. However, there were similarities and differences in the results obtained from the two solvent models. In the present work, to unveil the physical origins of the similarities and differences, we simultaneously consider structural transition, cold denaturation, and pressure denaturation for the same protein by employing the two solvent modelsmore » and considering three different thermodynamic states for each solvent model. The solvent-entropy change upon protein folding/unfolding is decomposed into the protein-solvent pair (PA) and many-body (MB) correlation components using the integral equation theories. Each component is further decomposed into the excluded-volume (EV) and solvent-accessible surface (SAS) terms by applying the morphometric approach. The four physically insightful constituents, (PA, EV), (PA, SAS), (MB, EV), and (MB, SAS), are thus obtained. Moreover, (MB, SAS) is discussed by dividing it into two factors. This all-inclusive investigation leads to the following results: (1) the protein-water many-body correlation always plays critical roles in a variety of folding/unfolding processes; (2) the hard-sphere solvent model fails when it does not correctly reproduce the protein-water many-body correlation; (3) the hard-sphere solvent model becomes problematic when the dependence of the many-body correlation on the solvent number density and temperature is essential: it is not quite suited to studies on cold and pressure denaturating of a protein; (4) when the temperature and solvent number density are limited to the ambient values, the hard-sphere solvent model is usually successful; and (5) even at the

The van Hove distribution function for Brownian hard spheres: Dynamical test particle theory and computer simulations for bulk dynamics

NASA Astrophysics Data System (ADS)

Hopkins, Paul; Fortini, Andrea; Archer, Andrew J.; Schmidt, Matthias

2010-12-01

We describe a test particle approach based on dynamical density functional theory (DDFT) for studying the correlated time evolution of the particles that constitute a fluid. Our theory provides a means of calculating the van Hove distribution function by treating its self and distinct parts as the two components of a binary fluid mixture, with the "self " component having only one particle, the "distinct" component consisting of all the other particles, and using DDFT to calculate the time evolution of the density profiles for the two components. We apply this approach to a bulk fluid of Brownian hard spheres and compare to results for the van Hove function and the intermediate scattering function from Brownian dynamics computer simulations. We find good agreement at low and intermediate densities using the very simple Ramakrishnan-Yussouff [Phys. Rev. B 19, 2775 (1979)] approximation for the excess free energy functional. Since the DDFT is based on the equilibrium Helmholtz free energy functional, we can probe a free energy landscape that underlies the dynamics. Within the mean-field approximation we find that as the particle density increases, this landscape develops a minimum, while an exact treatment of a model confined situation shows that for an ergodic fluid this landscape should be monotonic. We discuss possible implications for slow, glassy, and arrested dynamics at high densities.

Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

NASA Astrophysics Data System (ADS)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2018-04-01

The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

Phase transitions in four-dimensional binary hard hypersphere mixtures

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Whitlock, Paula A.

2013-02-01

Previous Monte Carlo investigations of binary hard hyperspheres in four-dimensional mixtures are extended to higher densities where the systems may solidify. The ratios of the diameters of the hyperspheres examined were 0.4, 0.5, and 0.6. Only the 0.4 system shows a clear two phase, solid-liquid transition and the larger component solidifies into a D4 crystal state. Its pair correlation function agrees with that of a one component fluid at an appropriately scaled density. The 0.5 systems exhibit states that are a mix of D4 and A4 regions. The 0.6 systems behave similarly to a jammed state rather than solidifying into a crystal. No demixing into two distinct fluid phases was observed for any of the simulations.

21 CFR 80.35 - Color additive mixtures; certification and exemption from certification.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 1 2012-04-01 2012-04-01 false Color additive mixtures; certification and... HEALTH AND HUMAN SERVICES GENERAL COLOR ADDITIVE CERTIFICATION Certification Procedures § 80.35 Color additive mixtures; certification and exemption from certification. (a) Color additive mixtures to be...

21 CFR 80.35 - Color additive mixtures; certification and exemption from certification.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 1 2013-04-01 2013-04-01 false Color additive mixtures; certification and... HEALTH AND HUMAN SERVICES GENERAL COLOR ADDITIVE CERTIFICATION Certification Procedures § 80.35 Color additive mixtures; certification and exemption from certification. (a) Color additive mixtures to be...

21 CFR 80.35 - Color additive mixtures; certification and exemption from certification.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 1 2014-04-01 2014-04-01 false Color additive mixtures; certification and... HEALTH AND HUMAN SERVICES GENERAL COLOR ADDITIVE CERTIFICATION Certification Procedures § 80.35 Color additive mixtures; certification and exemption from certification. (a) Color additive mixtures to be...

Dynamics of Disorder-Order Transitions in Hard Sphere Colloidal Dispersions in micro-g

NASA Technical Reports Server (NTRS)

Zhu, J. X.; Li, M.; Phan, S. E.; Russel, W. B.; Chaikin, Paul M.; Rogers, Rick; Meyers, W.

1996-01-01

We performed a series of experiments on 0.518 millimeter PMMA spheres suspended in an index matching mixture of decalin and tetralin the microgravity environment provided by the Shuttle Columbia on mission STS-73. The samples ranged in concentration from 0.49 to 0.62. volume fraction (phi) of spheres, which covers the range in which liquid, coexistence, solid and glass phases are expected from Earth bound experiments. Light scattering was used to probe the static structure, and the particle dynamics. Digital and 35 mm photos provided information on the morphology of the crystals. In general, the crystallites grew considerably larger (roughly an order of magnitude larger) than the same samples with identical treatment in 1 g. The dynamic light scattering shows the typical short time diffusion and long time caging effects found in 1 g. The surprises that were encountered in microgravity include the preponderance of random hexagonal close packed (RHCP) structures and the complete absence of the expected face centered cubic (FCC) structure, existence of large dendritic crystals floating in the coexistence samples (where liquid and solid phases coexist) and the rapid crystallization of samples which exist only in glass phase under the influence of one g. These results suggest that colloidal crystal growth is profoundly effected by gravity in yet unrecognized ways. We suspect that the RCHP structure is related to the nonequilibrium growth that is evident from the presence of dendrites. An analysis of the dendritic growth instabilities is presented within the framework of the Ackerson-Schatzel equation.

Taste Mixture Interactions: Suppression, Additivity, and the Predominance of Sweetness

PubMed Central

Green, Barry G.; Lim, Juyun; Osterhoff, Floor; Blacher, Karen; Nachtigal, Danielle

2010-01-01

Most of what is known about taste interactions has come from studies of binary mixtures. The primary goal of this study was to determine whether asymmetries in suppression between stimuli in binary mixtures predict the perception of tastes in more complex mixtures (e.g., ternary, quaternary mixtures). Also of interest was the longstanding question of whether overall taste intensity derives from the sum of the tastes perceived within a mixture (perceptual additivity) or from the sum of the perceived intensities of the individual stimuli (stimulus additivity). Using the general Labeled Magnitude Scale together with a sip-and-spit procedure, we asked subjects to rate overall taste intensity and the sweetness, sourness, saltiness and bitterness of approximately equi- intense sucrose, NaCl, citric acid and QSO4 stimuli presented alone and in all possible binary, ternary and quaternary mixtures. The results showed a consistent pattern of mixture suppression in which sucrose sweetness tended to be both the least suppressed quality and the strongest suppressor of other tastes. The overall intensity of mixtures was found to be predicted best by perceptual additivity. A second experiment that was designed to rule out potentially confounding effects of the order of taste ratings and the temperature of taste solutions replicated the main findings of the first experiment. Overall, the results imply that mixture suppression favors perception of sweet carbohydrates in foods at the expense of other potentially harmful ingredients, such as high levels of sodium (saltiness) and potential poisons or spoilage (bitterness, sourness). PMID:20800076

Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension.

PubMed

Richard, David; Speck, Thomas

2018-06-14

Combining three numerical methods (forward flux sampling, seeding of droplets, and finite-size droplets), we probe the crystallization of hard spheres over the full range from close to coexistence to the spinodal regime. We show that all three methods allow us to sample different regimes and agree perfectly in the ranges where they overlap. By combining the nucleation work calculated from forward flux sampling of small droplets and the nucleation theorem, we show how to compute the nucleation work spanning three orders of magnitude. Using a variation of the nucleation theorem, we show how to extract the pressure difference between the solid droplet and ambient liquid. Moreover, combining the nucleation work with the pressure difference allows us to calculate the interfacial tension of small droplets. Our results demonstrate that employing bulk quantities yields inaccurate results for the nucleation rate.

Computational study of the melting-freezing transition in the quantum hard-sphere system for intermediate densities. II. Structural features.

PubMed

Sesé, Luis M; Bailey, Lorna E

2007-04-28

The structural features of the quantum hard-sphere system in the region of the fluid-face-centered-cubic-solid transition, for reduced number densities 0.45hard spheres has been performed, and some interesting differences between the classical and quantum melting-freezing transition are observed.

Crystallization of sheared hard spheres at 64.5% volume fraction

NASA Astrophysics Data System (ADS)

Swinney, H. L.; Rietz, F.; Schroeter, M.; Radin, C.

2017-11-01

A classic experiment by G.D. Scott Nature 188, 908, 1960) showed that pouring balls into a rigid container filled the volume to an upper limit of 64% of the container volume, which is well below the 74% volume fraction filled by spheres in a hexagonal close packed (HCP) or face center cubic (FCC) lattice. Subsequent experiments have confirmed a ``random closed packed'' (RCP) fraction of about 64%. However, the physics of the RCP limit has remained a mystery. Our experiment on a cubical box filled with 49400 weakly sheared glass spheres reveals a first order phase transition from a disordered to an ordered state at a volume fraction of 64.5%. The ordered state consists of crystallites of mixed FCC and HCP symmetry that coexist with the amorphous bulk. The transition is initiated by homogeneous nucleation: in the shearing process small crystallites with about ten or fewer spheres dissolve, while larger crystallites grow. A movie illustrates the crystallization process. German Academic Exchange Service (DAAD), German Research Foundation (DFG), NSF DMS, and R.A. Welch Foundation.

Microviscoelasticity of adhesive hard sphere dispersions: Tracer particle microrheology of aqueous Pluronic L64 solutions

NASA Astrophysics Data System (ADS)

Kloxin, Christopher J.; van Zanten, John H.

2009-10-01

DWS-based tracer particle microrheology is demonstrated to be a useful way to study the dynamics of aqueous Pluronic L64 solutions, which is viewed as a model adhesive hard sphere (AHS) system. The short-time dynamics of aqueous Pluronic L64 solutions indicate a purely hydrodynamic high frequency microviscosity as predicted by Batchelor for colloidal dispersions. The evolution of the micellar dynamics reveals a zero shear microviscosity in good agreement with steady shear viscosity measurements. As the temperature is increased, the dynamics become dominated by an apparent attractive intermicellar potential observed in microscopic creep measurements. While Pluronic L64 solutions have been reported to form a percolated micellar network, DWS-based microviscoelasticity measurements do not detect the previously observed G'˜G″˜ωΔ scaling expected for a static percolated network at low frequencies. This most likely owes to the fact that tracer particle microrheology is dominated by local Pluronic L64 micelle dynamics in the near sphere region and not the bulk mechanical properties as measured by traditional rheometry. The sensitivity of tracer particle microrheological measurements to the true dynamic nature of the percolated network in weak physical gels highlights the distinct differences between these micro- and macrorheology measurement techniques. Such discrepancies should be most evident in systems that are dominated by association processes such as those occurring in AHS solutions or polymer solutions approaching a phase boundary. Despite this, the AHS potential is qualitatively consistent with the results found here.

Microviscoelasticity of adhesive hard sphere dispersions: tracer particle microrheology of aqueous Pluronic L64 solutions.

PubMed

Kloxin, Christopher J; van Zanten, John H

2009-10-07

DWS-based tracer particle microrheology is demonstrated to be a useful way to study the dynamics of aqueous Pluronic L64 solutions, which is viewed as a model adhesive hard sphere (AHS) system. The short-time dynamics of aqueous Pluronic L64 solutions indicate a purely hydrodynamic high frequency microviscosity as predicted by Batchelor for colloidal dispersions. The evolution of the micellar dynamics reveals a zero shear microviscosity in good agreement with steady shear viscosity measurements. As the temperature is increased, the dynamics become dominated by an apparent attractive intermicellar potential observed in microscopic creep measurements. While Pluronic L64 solutions have been reported to form a percolated micellar network, DWS-based microviscoelasticity measurements do not detect the previously observed G(') approximately G(") approximately omega(Delta) scaling expected for a static percolated network at low frequencies. This most likely owes to the fact that tracer particle microrheology is dominated by local Pluronic L64 micelle dynamics in the near sphere region and not the bulk mechanical properties as measured by traditional rheometry. The sensitivity of tracer particle microrheological measurements to the true dynamic nature of the percolated network in weak physical gels highlights the distinct differences between these micro- and macrorheology measurement techniques. Such discrepancies should be most evident in systems that are dominated by association processes such as those occurring in AHS solutions or polymer solutions approaching a phase boundary. Despite this, the AHS potential is qualitatively consistent with the results found here.

Thermostatistical description of gas mixtures from space partitions

NASA Astrophysics Data System (ADS)

Rohrmann, R. D.; Zorec, J.

2006-10-01

The new mathematical framework based on the free energy of pure classical fluids presented by Rohrmann [Physica A 347, 221 (2005)] is extended to multicomponent systems to determine thermodynamic and structural properties of chemically complex fluids. Presently, the theory focuses on D -dimensional mixtures in the low-density limit (packing factor η<0.01 ). The formalism combines the free-energy minimization technique with space partitions that assign an available volume v to each particle. v is related to the closeness of the nearest neighbor and provides a useful tool to evaluate the perturbations experimented by particles in a fluid. The theory shows a close relationship between statistical geometry and statistical mechanics. New, unconventional thermodynamic variables and mathematical identities are derived as a result of the space division. Thermodynamic potentials μil , conjugate variable of the populations Nil of particles class i with the nearest neighbors of class l are defined and their relationships with the usual chemical potentials μi are established. Systems of hard spheres are treated as illustrative examples and their thermodynamics functions are derived analytically. The low-density expressions obtained agree nicely with those of scaled-particle theory and Percus-Yevick approximation. Several pair distribution functions are introduced and evaluated. Analytical expressions are also presented for hard spheres with attractive forces due to Kac-tails and square-well potentials. Finally, we derive general chemical equilibrium conditions.

Global concentration additivity and prediction of mixture toxicities, taking nitrobenzene derivatives as an example.

PubMed

Li, Tong; Liu, Shu-Shen; Qu, Rui; Liu, Hai-Ling

2017-10-01

The toxicity of a mixture depends not only on the mixture concentration level but also on the mixture ratio. For a multiple-component mixture (MCM) system with a definite chemical composition, the mixture toxicity can be predicted only if the global concentration additivity (GCA) is validated. The so-called GCA means that the toxicity of any mixture in the MCM system is the concentration additive, regardless of what its mixture ratio and concentration level. However, many mixture toxicity reports have usually employed one mixture ratio (such as the EC 50 ratio), the equivalent effect concentration ratio (EECR) design, to specify several mixtures. EECR mixtures cannot simulate the concentration diversity and mixture ratio diversity of mixtures in the real environment, and it is impossible to validate the GCA. Therefore, in this paper, the uniform design ray (UD-Ray) was used to select nine mixture ratios (rays) in the mixture system of five nitrobenzene derivatives (NBDs). The representative UD-Ray mixtures can effectively and rationally describe the diversity in the NBD mixture system. The toxicities of the mixtures to Vibrio qinghaiensis sp.-Q67 were determined by the microplate toxicity analysis (MTA). For each UD-Ray mixture, the concentration addition (CA) model was used to validate whether the mixture toxicity is additive. All of the UD-Ray mixtures of five NBDs are global concentration additive. Afterwards, the CA is employed to predict the toxicities of the external mixtures from three EECR mixture rays with the NOEC, EC 30 , and EC 70 ratios. The predictive toxicities are in good agreement with the experimental toxicities, which testifies to the predictability of the mixture toxicity of the NBDs. Copyright © 2017. Published by Elsevier Inc.

Additive and synergistic antiandrogenic activities of mixtures of azol fungicides and vinclozolin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Christen, Verena; Crettaz, Pierre; Fent, Karl, E-mail: karl.fent@fhnw.ch

Objective: Many pesticides including pyrethroids and azole fungicides are suspected to have an endocrine disrupting property. At present, the joint activity of compound mixtures is only marginally known. Here we tested the hypothesis that the antiandrogenic activity of mixtures of azole fungicides can be predicted by the concentration addition (CA) model. Methods: The antiandrogenic activity was assessed in MDA-kb2 cells. Following assessing single compounds activities mixtures of azole fungicides and vinclozolin were investigated. Interactions were analyzed by direct comparison between experimental and estimated dose–response curves assuming CA, followed by an analysis by the isobole method and the toxic unit approach.more » Results: The antiandrogenic activity of pyrethroids deltamethrin, cypermethrin, fenvalerate and permethrin was weak, while the azole fungicides tebuconazole, propiconazole, epoxiconazole, econazole and vinclozolin exhibited strong antiandrogenic activity. Ten binary and one ternary mixture combinations of five antiandrogenic fungicides were assessed at equi-effective concentrations of EC{sub 25} and EC{sub 50}. Isoboles indicated that about 50% of the binary mixtures were additive and 50% synergistic. Synergism was even more frequently indicated by the toxic unit approach. Conclusion: Our data lead to the conclusion that interactions in mixtures follow the CA model. However, a surprisingly high percentage of synergistic interactions occurred. Therefore, the mixture activity of antiandrogenic azole fungicides is at least additive. Practice: Mixtures should also be considered for additive antiandrogenic activity in hazard and risk assessment. Implications: Our evaluation provides an appropriate “proof of concept”, but whether it equally translates to in vivo effects should further be investigated. - Highlights: • Humans are exposed to pesticide mixtures such as pyrethroids and azole fungicides. • We assessed the antiandrogenicity of

Sticky Spheres in Quantum Mechanics

NASA Astrophysics Data System (ADS)

Penrose, M. D.; Penrose, O.; Stell, G.

For a 3-dimensional system of hard spheres of diameter D and mass m with an added attractive square-well two-body interaction of width a and depth ɛ, let BD, a denote the quantum second virial coefficient. Let BD denote the quantum second virial coefficient for hard spheres of diameter D without the added attractive interaction. We show that in the limit a → 0 at constant α: = ℰma2/(2ħ2) with α < π2/8, \\[ B_{D, a} =B_D -a \\left(\\frac{\\tan\\surd (2\\alpha)}{\\surd (2\\alpha)} -1\\right) \\frac{d}{dD} B_D +o (a) . \\] The result is true equally for Boltzmann, Bose and Fermi statistics. The method of proof uses the mathematics of Brownian motion. For α > π2/8, we argue that the gaseous phase disappears in the limit a → 0, so that the second virial coefficient becomes irrelevant.

A Novel Approach for Evaluating Carbamate Mixtures for Dose Additivity

EPA Science Inventory

Two mathematical approaches were used to test the hypothesis ofdose-addition for a binary and a seven-chemical mixture ofN-methyl carbamates, toxicologically similar chemicals that inhibit cholinesterase (ChE). In the more novel approach, mixture data were not included in the ana...

Low temperature structural transitions in dipolar hard spheres: The influence on magnetic properties

NASA Astrophysics Data System (ADS)

Ivanov, A. O.; Kantorovich, S. S.; Rovigatti, L.; Tavares, J. M.; Sciortino, F.

2015-06-01

We investigate the structural chain-to-ring transition at low temperature in a gas of dipolar hard spheres (DHS). Due to the weakening of entropic contribution, ring formation becomes noticeable when the effective dipole-dipole magnetic interaction increases. It results in the redistribution of particles from usually observed flexible chains into flexible rings. The concentration (ρ) of DHS plays a crucial part in this transition: at a very low ρ only chains and rings are observed, whereas even a slight increase of the volume fraction leads to the formation of branched or defect structures. As a result, the fraction of DHS aggregated in defect-free rings turns out to be a non-monotonic function of ρ. The average ring size is found to be a slower increasing function of ρ when compared to that of chains. Both theory and computer simulations confirm the dramatic influence of the ring formation on the ρ-dependence of the initial magnetic susceptibility (χ) when the temperature decreases. The rings due to their zero total dipole moment are irresponsive to a weak magnetic field and drive to the strong decrease of the initial magnetic susceptibility.

Defining an additivity framework for mixture research in inducible whole-cell biosensors

NASA Astrophysics Data System (ADS)

Martin-Betancor, K.; Ritz, C.; Fernández-Piñas, F.; Leganés, F.; Rodea-Palomares, I.

2015-11-01

A novel additivity framework for mixture effect modelling in the context of whole cell inducible biosensors has been mathematically developed and implemented in R. The proposed method is a multivariate extension of the effective dose (EDp) concept. Specifically, the extension accounts for differential maximal effects among analytes and response inhibition beyond the maximum permissive concentrations. This allows a multivariate extension of Loewe additivity, enabling direct application in a biphasic dose-response framework. The proposed additivity definition was validated, and its applicability illustrated by studying the response of the cyanobacterial biosensor Synechococcus elongatus PCC 7942 pBG2120 to binary mixtures of Zn, Cu, Cd, Ag, Co and Hg. The novel method allowed by the first time to model complete dose-response profiles of an inducible whole cell biosensor to mixtures. In addition, the approach also allowed identification and quantification of departures from additivity (interactions) among analytes. The biosensor was found to respond in a near additive way to heavy metal mixtures except when Hg, Co and Ag were present, in which case strong interactions occurred. The method is a useful contribution for the whole cell biosensors discipline and related areas allowing to perform appropriate assessment of mixture effects in non-monotonic dose-response frameworks

Graphitized hollow carbon spheres and yolk-structured carbon spheres fabricated by metal-catalyst-free chemical vapor deposition

DOE PAGES

Li, Xufan; Chi, Miaofang; Mahurin, Shannon Mark; ...

2016-01-18

Hard-sphere-templating method has been widely used to synthesize hollow carbon spheres (HCSs), in which the spheres were firstly coated with a carbon precursor, followed by carbonization and core removal. The obtained HCSs are generally amorphous or weakly graphitized (with the help of graphitization catalysts). In this work, we report on the fabrication of graphitized HCSs and yolk–shell Au@HCS nanostructures using a modified templating method, in which smooth, uniform graphene layers were grown on SiO 2 spheres or Au@SiO 2 nanoparticles via metal-catalyst-free chemical vapor deposition (CVD) of methane. Furthermore, our work not only provides a new method to fabricate high-quality,more » graphitized HCSs but also demonstrates a reliable approach to grow quality graphene on oxide surfaces using CVD without the presence of metal catalysts.« less

Statistical Mechanical Theory of Coupled Slow Dynamics in Glassy Polymer-Molecule Mixtures

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth

The microscopic Elastically Collective Nonlinear Langevin Equation theory of activated relaxation in one-component supercooled liquids and glasses is generalized to polymer-molecule mixtures. The key idea is to account for dynamic coupling between molecule and polymer segment motion. For describing the molecule hopping event, a temporal casuality condition is formulated to self-consistently determine a dimensionless degree of matrix distortion relative to the molecule jump distance based on the concept of coupled dynamic free energies. Implementation for real materials employs an established Kuhn sphere model of the polymer liquid and a quantitative mapping to a hard particle reference system guided by the experimental equation-of-state. The theory makes predictions for the mixture dynamic shear modulus, activated relaxation time and diffusivity of both species, and mixture glass transition temperature as a function of molecule-Kuhn segment size ratio and attraction strength, composition and temperature. Model calculations illustrate the dynamical behavior in three distinct mixture regimes (fully miscible, bridging, clustering) controlled by the molecule-polymer interaction or chi-parameter. Applications to specific experimental systems will be discussed.

Additive and synergistic antiandrogenic activities of mixtures of azol fungicides and vinclozolin.

PubMed

Christen, Verena; Crettaz, Pierre; Fent, Karl

2014-09-15

Many pesticides including pyrethroids and azole fungicides are suspected to have an endocrine disrupting property. At present, the joint activity of compound mixtures is only marginally known. Here we tested the hypothesis that the antiandrogenic activity of mixtures of azole fungicides can be predicted by the concentration addition (CA) model. The antiandrogenic activity was assessed in MDA-kb2 cells. Following assessing single compounds activities mixtures of azole fungicides and vinclozolin were investigated. Interactions were analyzed by direct comparison between experimental and estimated dose-response curves assuming CA, followed by an analysis by the isobole method and the toxic unit approach. The antiandrogenic activity of pyrethroids deltamethrin, cypermethrin, fenvalerate and permethrin was weak, while the azole fungicides tebuconazole, propiconazole, epoxiconazole, econazole and vinclozolin exhibited strong antiandrogenic activity. Ten binary and one ternary mixture combinations of five antiandrogenic fungicides were assessed at equi-effective concentrations of EC25 and EC50. Isoboles indicated that about 50% of the binary mixtures were additive and 50% synergistic. Synergism was even more frequently indicated by the toxic unit approach. Our data lead to the conclusion that interactions in mixtures follow the CA model. However, a surprisingly high percentage of synergistic interactions occurred. Therefore, the mixture activity of antiandrogenic azole fungicides is at least additive. Mixtures should also be considered for additive antiandrogenic activity in hazard and risk assessment. Our evaluation provides an appropriate "proof of concept", but whether it equally translates to in vivo effects should further be investigated. Copyright © 2014 Elsevier Inc. All rights reserved.

Tuning the bridging attraction between large hard particles by the softness of small microgels.

PubMed

Luo, Junhua; Yuan, Guangcui; Han, Charles C

2016-09-20

In this study, the attraction between large hard polystyrene (PS) spheres is studied by using three types of small microgels as bridging agents. One is a purely soft poly(N-isopropylacrylamide) (PNIPAM) microgel, the other two have a non-deformable PS hard core surrounded by a soft PNIPAM shell but are different in the core-shell ratio. The affinity for bridging the large PS spheres is provided and thus affected by the PNIPAM constituent in the microgels. The bridging effects caused by the microgels can be indirectly incorporated into their influence on the effective attraction interaction between the large hard spheres, since the size of the microgels is very small in comparison to the size of the PS hard spheres. At a given volume fraction of large PS spheres, they behave essentially as hard spheres in the absence of small microgels. By gradually adding the microgels, the large spheres are connected to each other through the bridging of small particles until the attraction strength reaches a maximum value, after which adding more small particles slowly decreases the effective attraction strength and eventually the large particles disperse individually when saturated adsorption is achieved. The aggregation and gelation behaviors triggered by these three types of small microgels are compared and discussed. A way to tune the strength and range of the short-range attractive potential via changing the softness of bridging microgels (which can be achieved either by using core-shell microgels or by changing the temperature) is proposed.

Concentration Addition, Independent Action and Generalized Concentration Addition Models for Mixture Effect Prediction of Sex Hormone Synthesis In Vitro

PubMed Central

Hadrup, Niels; Taxvig, Camilla; Pedersen, Mikael; Nellemann, Christine; Hass, Ulla; Vinggaard, Anne Marie

2013-01-01

Humans are concomitantly exposed to numerous chemicals. An infinite number of combinations and doses thereof can be imagined. For toxicological risk assessment the mathematical prediction of mixture effects, using knowledge on single chemicals, is therefore desirable. We investigated pros and cons of the concentration addition (CA), independent action (IA) and generalized concentration addition (GCA) models. First we measured effects of single chemicals and mixtures thereof on steroid synthesis in H295R cells. Then single chemical data were applied to the models; predictions of mixture effects were calculated and compared to the experimental mixture data. Mixture 1 contained environmental chemicals adjusted in ratio according to human exposure levels. Mixture 2 was a potency adjusted mixture containing five pesticides. Prediction of testosterone effects coincided with the experimental Mixture 1 data. In contrast, antagonism was observed for effects of Mixture 2 on this hormone. The mixtures contained chemicals exerting only limited maximal effects. This hampered prediction by the CA and IA models, whereas the GCA model could be used to predict a full dose response curve. Regarding effects on progesterone and estradiol, some chemicals were having stimulatory effects whereas others had inhibitory effects. The three models were not applicable in this situation and no predictions could be performed. Finally, the expected contributions of single chemicals to the mixture effects were calculated. Prochloraz was the predominant but not sole driver of the mixtures, suggesting that one chemical alone was not responsible for the mixture effects. In conclusion, the GCA model seemed to be superior to the CA and IA models for the prediction of testosterone effects. A situation with chemicals exerting opposing effects, for which the models could not be applied, was identified. In addition, the data indicate that in non-potency adjusted mixtures the effects cannot always be

Metal-Polycyclic Aromatic Hydrocarbon Mixture Toxicity in Hyalella azteca. 1. Response Surfaces and Isoboles To Measure Non-additive Mixture Toxicity and Ecological Risk.

PubMed

Gauthier, Patrick T; Norwood, Warren P; Prepas, Ellie E; Pyle, Greg G

2015-10-06

Mixtures of metals and polycyclic aromatic hydrocarbons (PAHs) occur ubiquitously in aquatic environments, yet relatively little is known regarding their potential to produce non-additive toxicity (i.e., antagonism or potentiation). A review of the lethality of metal-PAH mixtures in aquatic biota revealed that more-than-additive lethality is as common as strictly additive effects. Approaches to ecological risk assessment do not consider non-additive toxicity of metal-PAH mixtures. Forty-eight-hour water-only binary mixture toxicity experiments were conducted to determine the additive toxic nature of mixtures of Cu, Cd, V, or Ni with phenanthrene (PHE) or phenanthrenequinone (PHQ) using the aquatic amphipod Hyalella azteca. In cases where more-than-additive toxicity was observed, we calculated the possible mortality rates at Canada's environmental water quality guideline concentrations. We used a three-dimensional response surface isobole model-based approach to compare the observed co-toxicity in juvenile amphipods to predicted outcomes based on concentration addition or effects addition mixtures models. More-than-additive lethality was observed for all Cu-PHE, Cu-PHQ, and several Cd-PHE, Cd-PHQ, and Ni-PHE mixtures. Our analysis predicts Cu-PHE, Cu-PHQ, Cd-PHE, and Cd-PHQ mixtures at the Canadian Water Quality Guideline concentrations would produce 7.5%, 3.7%, 4.4% and 1.4% mortality, respectively.

Addition Table of Colours: Additive and Subtractive Mixtures Described Using a Single Reasoning Model

ERIC Educational Resources Information Center

Mota, A. R.; Lopes dos Santos, J. M. B.

2014-01-01

Students' misconceptions concerning colour phenomena and the apparent complexity of the underlying concepts--due to the different domains of knowledge involved--make its teaching very difficult. We have developed and tested a teaching device, the addition table of colours (ATC), that encompasses additive and subtractive mixtures in a single…

Collision statistics, thermodynamics, and transport coefficients of hard hyperspheres in three, four, and five dimensions

NASA Astrophysics Data System (ADS)

Lue, L.

2005-01-01

The collision statistics of hard hyperspheres are investigated. An exact, analytical formula is developed for the distribution of speeds of a sphere on collision, which is shown to be related to the average time between collisions for a sphere with a particular velocity. In addition, the relationship between the collision rate and the compressibility factor is generalized to arbitrary dimensions. Molecular dynamics simulations are performed for d=3, 4, and 5 dimensional hard-hypersphere fluids. From these simulations, the equation of state of these systems, the self-diffusion coefficient, the shear viscosity, and the thermal conductivity are determined as a function of density. Various aspects of the collision statistics and their dependence on the density and dimensionality of the system are also studied.

A Four Step Approach to Evaluate Mixtures for Consistency with Dose Addition

EPA Science Inventory

We developed a four step approach for evaluating chemical mixture data for consistency with dose addition for use in environmental health risk assessment. Following the concepts in the U.S. EPA mixture risk guidance (EPA 2000a,b), toxicological interaction for a defined mixture (...

Sedimentation dynamics and equilibrium profiles in multicomponent mixtures of colloidal particles.

PubMed

Spruijt, E; Biesheuvel, P M

2014-02-19

In this paper we give a general theoretical framework that describes the sedimentation of multicomponent mixtures of particles with sizes ranging from molecules to macroscopic bodies. Both equilibrium sedimentation profiles and the dynamic process of settling, or its converse, creaming, are modeled. Equilibrium profiles are found to be in perfect agreement with experiments. Our model reconciles two apparently contradicting points of view about buoyancy, thereby resolving a long-lived paradox about the correct choice of the buoyant density. On the one hand, the buoyancy force follows necessarily from the suspension density, as it relates to the hydrostatic pressure gradient. On the other hand, sedimentation profiles of colloidal suspensions can be calculated directly using the fluid density as apparent buoyant density in colloidal systems in sedimentation-diffusion equilibrium (SDE) as a result of balancing gravitational and thermodynamic forces. Surprisingly, this balance also holds in multicomponent mixtures. This analysis resolves the ongoing debate of the correct choice of buoyant density (fluid or suspension): both approaches can be used in their own domain. We present calculations of equilibrium sedimentation profiles and dynamic sedimentation that show the consequences of these insights. In bidisperse mixtures of colloids, particles with a lower mass density than the homogeneous suspension will first cream and then settle, whereas particles with a suspension-matched mass density form transient, bimodal particle distributions during sedimentation, which disappear when equilibrium is reached. In all these cases, the centers of the distributions of the particles with the lowest mass density of the two, regardless of their actual mass, will be located in equilibrium above the so-called isopycnic point, a natural consequence of their hard-sphere interactions. We include these interactions using the Boublik-Mansoori-Carnahan-Starling-Leland (BMCSL) equation of

Tuning structure and mobility of solvation shells surrounding tracer additives.

PubMed

Carmer, James; Jain, Avni; Bollinger, Jonathan A; van Swol, Frank; Truskett, Thomas M

2015-03-28

Molecular dynamics simulations and a stochastic Fokker-Planck equation based approach are used to illuminate how position-dependent solvent mobility near one or more tracer particle(s) is affected when tracer-solvent interactions are rationally modified to affect corresponding solvation structure. For tracers in a dense hard-sphere fluid, we compare two types of tracer-solvent interactions: (1) a hard-sphere-like interaction, and (2) a soft repulsion extending beyond the hard core designed via statistical mechanical theory to enhance tracer mobility at infinite dilution by suppressing coordination-shell structure [Carmer et al., Soft Matter 8, 4083-4089 (2012)]. For the latter case, we show that the mobility of surrounding solvent particles is also increased by addition of the soft repulsive interaction, which helps to rationalize the mechanism underlying the tracer's enhanced diffusivity. However, if multiple tracer surfaces are in closer proximity (as at higher tracer concentrations), similar interactions that disrupt local solvation structure instead suppress the position-dependent solvent dynamics.

Tribological properties of graphene oxide and carbon spheres as lubricating additives

NASA Astrophysics Data System (ADS)

Song, Haojie; Wang, Zhiqiang; Yang, Jin

2016-10-01

The purpose of this paper was to investigate the tribological properties of carbon materials with various morphologies [i.e., graphene oxide (GO) and carbon spheres (CSs)] utilized as lubricating additives on a ball-plate tribotester. The morphology and spectroscopy characterization of GO and CSs were investigated by scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectrometry, and thermogravimetric analysis. Friction and wear properties of the sunflower seed oil filled with GO and CSs were investigated by using a MS-T3000 ball-on-disk apparatus. Results show that the sunflower seed oil containing 0.3 wt% GO nanosheets exhibited a substantial diminution in friction and wear compared with the 3.0 wt% CSs as sunflower seed oil additives. Formation of low-shear strength tribofilms containing GO and its self-lubricating behavior was the key factor in reduction of the friction and prevention from wear and deformation. In addition, friction mechanism of CSs was also discussed.

Computer Algebra Reexamination of the Scaled Particle Theory for Hard-Sphere and Lennard-Jones Fluids

NASA Astrophysics Data System (ADS)

Khasare, S. B.

In the present work, an extension of the scaled particle theory (ESPT) for fluid using computer algebra is developed to obtain an equation of state (EOS), for Lennard-Jones fluid. A suitable functional form for surface tension S(r,d,ɛ) is assumed with intermolecular separation r as a variable, given below: $$S(r,d,\\epsilon)=S_{0}[1+2\\delta(d/r)^{m}],\\qquad r\\geq d/2\\,,$$ where m is arbitrary real number, and d and ɛ are related to physical property such as average or suitable molecular diameter and the binding energy of the molecule respectively. It is found that, for hard sphere fluid ɛ = 0, the above assumption when introduced in scaled particle theory (SPT) frame and choosing arbitrary real number, m = 1/3, the corresponding EOS is in good agreement with the computer simulation of molecular dynamics (MD) result. Furthermore, for the value of m = -1 it gives a Percus-Yevick (pressure), and for the value of m = 1, it corresponds Percus-Yevick (compressibility) EOS.

Water based on a molecular model behaves like a hard-sphere solvent for a nonpolar solute when the reference interaction site model and related theories are employed

NASA Astrophysics Data System (ADS)

Hayashi, Tomohiko; Oshima, Hiraku; Harano, Yuichi; Kinoshita, Masahiro

2016-09-01

For neutral hard-sphere solutes, we compare the reduced density profile of water around a solute g(r), solvation free energy μ, energy U, and entropy S under the isochoric condition predicted by the two theories: dielectrically consistent reference interaction site model (DRISM) and angle-dependent integral equation (ADIE) theories. A molecular model for water pertinent to each theory is adopted. The hypernetted-chain (HNC) closure is employed in the ADIE theory, and the HNC and Kovalenko-Hirata (K-H) closures are tested in the DRISM theory. We also calculate g(r), U, S, and μ of the same solute in a hard-sphere solvent whose molecular diameter and number density are set at those of water, in which case the radial-symmetric integral equation (RSIE) theory is employed. The dependences of μ, U, and S on the excluded volume and solvent-accessible surface area are analyzed using the morphometric approach (MA). The results from the ADIE theory are in by far better agreement with those from computer simulations available for g(r), U, and μ. For the DRISM theory, g(r) in the vicinity of the solute is quite high and becomes progressively higher as the solute diameter d U increases. By contrast, for the ADIE theory, it is much lower and becomes further lower as d U increases. Due to unphysically positive U and significantly larger |S|, μ from the DRISM theory becomes too high. It is interesting that μ, U, and S from the K-H closure are worse than those from the HNC closure. Overall, the results from the DRISM theory with a molecular model for water are quite similar to those from the RSIE theory with the hard-sphere solvent. Based on the results of the MA analysis, we comparatively discuss the different theoretical methods for cases where they are applied to studies on the solvation of a protein.

The isotropic-nematic phase transition of tangent hard-sphere chain fluids—Pure components

NASA Astrophysics Data System (ADS)

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

2013-07-01

An extension of Onsager's second virial theory is developed to describe the isotropic-nematic phase transition of tangent hard-sphere chain fluids. Flexibility is introduced by the rod-coil model. The effect of chain-flexibility on the second virial coefficient is described using an accurate, analytical approximation for the orientation-dependent pair-excluded volume. The use of this approximation allows for an analytical treatment of intramolecular flexibility by using a single pure-component parameter. Two approaches to approximate the effect of the higher virial coefficients are considered, i.e., the Vega-Lago rescaling and Scaled Particle Theory (SPT). The Onsager trial function is employed to describe the orientational distribution function. Theoretical predictions for the equation of state and orientational order parameter are tested against the results from Monte Carlo (MC) simulations. For linear chains of length 9 and longer, theoretical results are in excellent agreement with MC data. For smaller chain lengths, small errors introduced by the approximation of the higher virial coefficients become apparent, leading to a small under- and overestimation of the pressure and density difference at the phase transition, respectively. For rod-coil fluids of reasonable rigidity, a quantitative comparison between theory and MC simulations is obtained. For more flexible chains, however, both the Vega-Lago rescaling and SPT lead to a small underestimation of the location of the phase transition.

On the use of the generalized SPRT method in the equivalent hard sphere approximation for nuclear data evaluation

NASA Astrophysics Data System (ADS)

Noguere, Gilles; Archier, Pascal; Bouland, Olivier; Capote, Roberto; Jean, Cyrille De Saint; Kopecky, Stefan; Schillebeeckx, Peter; Sirakov, Ivan; Tamagno, Pierre

2017-09-01

A consistent description of the neutron cross sections from thermal energy up to the MeV region is challenging. One of the first steps consists in optimizing the optical model parameters using average resonance parameters, such as the neutron strength functions. They can be derived from a statistical analysis of the resolved resonance parameters, or calculated with the generalized form of the SPRT method by using scattering matrix elements provided by optical model calculations. One of the difficulties is to establish the contributions of the direct and compound nucleus reactions. This problem was solved by using a slightly modified average R-Matrix formula with an equivalent hard sphere radius deduced from the phase shift originating from the potential. The performances of the proposed formalism are illustrated with results obtained for the 238U+n nuclear systems.

Additivity and Interactions in Ecotoxicity of Pollutant Mixtures: Some Patterns, Conclusions, and Open Questions

PubMed Central

Rodea-Palomares, Ismael; González-Pleiter, Miguel; Martín-Betancor, Keila; Rosal, Roberto; Fernández-Piñas, Francisca

2015-01-01

Understanding the effects of exposure to chemical mixtures is a common goal of pharmacology and ecotoxicology. In risk assessment-oriented ecotoxicology, defining the scope of application of additivity models has received utmost attention in the last 20 years, since they potentially allow one to predict the effect of any chemical mixture relying on individual chemical information only. The gold standard for additivity in ecotoxicology has demonstrated to be Loewe additivity which originated the so-called Concentration Addition (CA) additivity model. In pharmacology, the search for interactions or deviations from additivity (synergism and antagonism) has similarly captured the attention of researchers over the last 20 years and has resulted in the definition and application of the Combination Index (CI) Theorem. CI is based on Loewe additivity, but focused on the identification and quantification of synergism and antagonism. Despite additive models demonstrating a surprisingly good predictive power in chemical mixture risk assessment, concerns still exist due to the occurrence of unpredictable synergism or antagonism in certain experimental situations. In the present work, we summarize the parallel history of development of CA, IA, and CI models. We also summarize the applicability of these concepts in ecotoxicology and how their information may be integrated, as well as the possibility of prediction of synergism. Inside the box, the main question remaining is whether it is worthy to consider departures from additivity in mixture risk assessment and how to predict interactions among certain mixture components. Outside the box, the main question is whether the results observed under the experimental constraints imposed by fractional approaches are a de fide reflection of what it would be expected from chemical mixtures in real world circumstances. PMID:29051468

Tuning structure and mobility of solvation shells surrounding tracer additives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carmer, James; Jain, Avni; Bollinger, Jonathan A.

2015-03-28

Molecular dynamics simulations and a stochastic Fokker-Planck equation based approach are used to illuminate how position-dependent solvent mobility near one or more tracer particle(s) is affected when tracer-solvent interactions are rationally modified to affect corresponding solvation structure. For tracers in a dense hard-sphere fluid, we compare two types of tracer-solvent interactions: (1) a hard-sphere-like interaction, and (2) a soft repulsion extending beyond the hard core designed via statistical mechanical theory to enhance tracer mobility at infinite dilution by suppressing coordination-shell structure [Carmer et al., Soft Matter 8, 4083–4089 (2012)]. For the latter case, we show that the mobility of surroundingmore » solvent particles is also increased by addition of the soft repulsive interaction, which helps to rationalize the mechanism underlying the tracer’s enhanced diffusivity. However, if multiple tracer surfaces are in closer proximity (as at higher tracer concentrations), similar interactions that disrupt local solvation structure instead suppress the position-dependent solvent dynamics.« less

Thermodynamic properties of model CdTe/CdSe mixtures

DOE PAGES

van Swol, Frank; Zhou, Xiaowang W.; Challa, Sivakumar R.; ...

2015-02-20

We report on the thermodynamic properties of binary compound mixtures of model groups II–VI semiconductors. We use the recently introduced Stillinger–Weber Hamiltonian to model binary mixtures of CdTe and CdSe. We use molecular dynamics simulations to calculate the volume and enthalpy of mixing as a function of mole fraction. The lattice parameter of the mixture closely follows Vegard's law: a linear relation. This implies that the excess volume is a cubic function of mole fraction. A connection is made with hard sphere models of mixed fcc and zincblende structures. We found that the potential energy exhibits a positive deviation frommore » ideal soluton behaviour; the excess enthalpy is nearly independent of temperatures studied (300 and 533 K) and is well described by a simple cubic function of the mole fraction. Using a regular solution approach (combining non-ideal behaviour for the enthalpy with ideal solution behaviour for the entropy of mixing), we arrive at the Gibbs free energy of the mixture. The Gibbs free energy results indicate that the CdTe and CdSe mixtures exhibit phase separation. The upper consolute temperature is found to be 335 K. Finally, we provide the surface energy as a function of composition. Moreover, it roughly follows ideal solution theory, but with a negative deviation (negative excess surface energy). This indicates that alloying increases the stability, even for nano-particles.« less

Predicting side-chain conformations of methionine using a hard-sphere model with stereochemical constraints

NASA Astrophysics Data System (ADS)

Virrueta, A.; Gaines, J.; O'Hern, C. S.; Regan, L.

2015-03-01

Current research in the O'Hern and Regan laboratories focuses on the development of hard-sphere models with stereochemical constraints for protein structure prediction as an alternative to molecular dynamics methods that utilize knowledge-based corrections in their force-fields. Beginning with simple hydrophobic dipeptides like valine, leucine, and isoleucine, we have shown that our model is able to reproduce the side-chain dihedral angle distributions derived from sets of high-resolution protein crystal structures. However, methionine remains an exception - our model yields a chi-3 side-chain dihedral angle distribution that is relatively uniform from 60 to 300 degrees, while the observed distribution displays peaks at 60, 180, and 300 degrees. Our goal is to resolve this discrepancy by considering clashes with neighboring residues, and averaging the reduced distribution of allowable methionine structures taken from a set of crystallized proteins. We will also re-evaluate the electron density maps from which these protein structures are derived to ensure that the methionines and their local environments are correctly modeled. This work will ultimately serve as a tool for computing side-chain entropy and protein stability. A. V. is supported by an NSF Graduate Research Fellowship and a Ford Foundation Fellowship. J. G. is supported by NIH training Grant NIH-5T15LM007056-28.

The vanishing limit of the square-well fluid: The adhesive hard-sphere model as a reference system

NASA Astrophysics Data System (ADS)

Largo, J.; Miller, M. A.; Sciortino, F.

2008-04-01

We report a simulation study of the gas-liquid critical point for the square-well potential, for values of well width δ as small as 0.005 times the particle diameter σ. For small δ, the reduced second virial coefficient at the critical point B2*c is found to depend linearly on δ. The observed weak linear dependence is not sufficient to produce any significant observable effect if the critical temperature Tc is estimated via a constant B2*c assumption, due to the highly nonlinear transformation between B2*c and Tc. This explains the previously observed validity of the law of corresponding states. The critical density ρc is also found to be constant when measured in units of the cube of the average distance between two bonded particles (1+0.5δ)σ. The possibility of describing the δ →0 dependence with precise functional forms provides improved accurate estimates of the critical parameters of the adhesive hard-sphere model.

The vanishing limit of the square-well fluid: the adhesive hard-sphere model as a reference system.

PubMed

Largo, J; Miller, M A; Sciortino, F

2008-04-07

We report a simulation study of the gas-liquid critical point for the square-well potential, for values of well width delta as small as 0.005 times the particle diameter sigma. For small delta, the reduced second virial coefficient at the critical point B2*c is found to depend linearly on delta. The observed weak linear dependence is not sufficient to produce any significant observable effect if the critical temperature Tc is estimated via a constant B2*c assumption, due to the highly nonlinear transformation between B2*c and Tc. This explains the previously observed validity of the law of corresponding states. The critical density rho c is also found to be constant when measured in units of the cube of the average distance between two bonded particles (1+0.5 delta)sigma. The possibility of describing the delta-->0 dependence with precise functional forms provides improved accurate estimates of the critical parameters of the adhesive hard-sphere model.

Scaling laws for the mechanics of loose and cohesive granular materials based on Baxter's sticky hard spheres

NASA Astrophysics Data System (ADS)

Gaume, Johan; Löwe, Henning; Tan, Shurun; Tsang, Leung

2017-09-01

We have conducted discrete element simulations (pfc3d) of very loose, cohesive, granular assemblies with initial configurations which are drawn from Baxter's sticky hard sphere (SHS) ensemble. The SHS model is employed as a promising auxiliary means to independently control the coordination number zc of cohesive contacts and particle volume fraction ϕ of the initial states. We focus on discerning the role of zc and ϕ for the elastic modulus, failure strength, and the plastic consolidation line under quasistatic, uniaxial compression. We find scaling behavior of the modulus and the strength, which both scale with the cohesive contact density νc=zcϕ of the initial state according to a power law. In contrast, the behavior of the plastic consolidation curve is shown to be independent of the initial conditions. Our results show the primary control of the initial contact density on the mechanics of cohesive granular materials for small deformations, which can be conveniently, but not exclusively explored within the SHS-based assembling procedure.

Nature and prevalence of non-additive toxic effects in industrially relevant mixtures of organic chemicals.

PubMed

Parvez, Shahid; Venkataraman, Chandra; Mukherji, Suparna

2009-06-01

The concentration addition (CA) and the independent action (IA) models are widely used for predicting mixture toxicity based on its composition and individual component dose-response profiles. However, the prediction based on these models may be inaccurate due to interaction among mixture components. In this work, the nature and prevalence of non-additive effects were explored for binary, ternary and quaternary mixtures composed of hydrophobic organic compounds (HOCs). The toxicity of each individual component and mixture was determined using the Vibrio fischeri bioluminescence inhibition assay. For each combination of chemicals specified by the 2(n) factorial design, the percent deviation of the predicted toxic effect from the measured value was used to characterize mixtures as synergistic (positive deviation) and antagonistic (negative deviation). An arbitrary classification scheme was proposed based on the magnitude of deviation (d) as: additive (< or =10%, class-I) and moderately (10< d < or =30 %, class-II), highly (30< d < or =50%, class-III) and very highly (>50%, class-IV) antagonistic/synergistic. Naphthalene, n-butanol, o-xylene, catechol and p-cresol led to synergism in mixtures while 1, 2, 4-trimethylbenzene and 1, 3-dimethylnaphthalene contributed to antagonism. Most of the mixtures depicted additive or antagonistic effect. Synergism was prominent in some of the mixtures, such as, pulp and paper, textile dyes, and a mixture composed of polynuclear aromatic hydrocarbons. The organic chemical industry mixture depicted the highest abundance of antagonism and least synergism. Mixture toxicity was found to depend on partition coefficient, molecular connectivity index and relative concentration of the components.

On the hardness of high carbon ferrous martensite

NASA Astrophysics Data System (ADS)

Mola, J.; Ren, M.

2018-06-01

Due to the presence of retained austenite in martensitic steels, especially steels with high carbon concentrations, it is difficult to estimate the hardness of martensite independent of the hardness of the coexisting austenite. In the present work, the hardness of ferrous martensite with carbon concentrations in the range 0.23-1.46 mass-% was estimated by the regression analysis of hardnesses for hardened martensitic-austenitic steels containing various martensite fractions. For a given carbon concentration, the hardness of martensitic-austenitic steels was found to increase exponentially with an increase in the fraction of the martensitic constituent. The hardness of the martensitic constituent was subsequently estimated by the exponential extrapolation of the hardness of phase mixtures to 100 vol.% martensite. For martensite containing 1.46 mass-% carbon, the hardness was estimated to be 1791 HV. This estimate of martensite hardness is significantly higher than the experimental hardness of 822 HV for a phase mixture of 68 vol.% martensite and 32 vol.% austenite. The hardness obtained by exponential extrapolation is also much higher than the hardness of 1104 HV based on the rule of mixtures. The underestimated hardness of high carbon martensite in the presence of austenite is due to the non-linear dependence of hardness on the martensite fraction. The latter is also a common observation in composite materials with a soft matrix and hard reinforcing particles.

Hard metal composition

DOEpatents

Sheinberg, H.

1983-07-26

A composition of matter having a Rockwell A hardness of at least 85 is formed from a precursor mixture comprising between 3 and 10 wt % boron carbide and the remainder a metal mixture comprising from 70 to 90% tungsten or molybdenum, with the remainder of the metal mixture comprising nickel and iron or a mixture thereof. The composition has a relatively low density of between 7 and 14 g/cc. The precursor is preferably hot pressed to yield a composition having greater than 100% of theoretical density.

Hard convex lens-shaped particles: Densest-known packings and phase behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cinacchi, Giorgio, E-mail: giorgio.cinacchi@uam.es; Torquato, Salvatore, E-mail: torquato@princeton.edu

2015-12-14

By using theoretical methods and Monte Carlo simulations, this work investigates dense ordered packings and equilibrium phase behavior (from the low-density isotropic fluid regime to the high-density crystalline solid regime) of monodisperse systems of hard convex lens-shaped particles as defined by the volume common to two intersecting congruent spheres. We show that, while the overall similarity of their shape to that of hard oblate ellipsoids is reflected in a qualitatively similar phase diagram, differences are more pronounced in the high-density crystal phase up to the densest-known packings determined here. In contrast to those non-(Bravais)-lattice two-particle basis crystals that are themore » densest-known packings of hard (oblate) ellipsoids, hard convex lens-shaped particles pack more densely in two types of degenerate crystalline structures: (i) non-(Bravais)-lattice two-particle basis body-centered-orthorhombic-like crystals and (ii) (Bravais) lattice monoclinic crystals. By stacking at will, regularly or irregularly, laminae of these two crystals, infinitely degenerate, generally non-periodic in the stacking direction, dense packings can be constructed that are consistent with recent organizing principles. While deferring the assessment of which of these dense ordered structures is thermodynamically stable in the high-density crystalline solid regime, the degeneracy of their densest-known packings strongly suggests that colloidal convex lens-shaped particles could be better glass formers than colloidal spheres because of the additional rotational degrees of freedom.« less

Scalar mixtures in porous media

NASA Astrophysics Data System (ADS)

Kree, Mihkel; Villermaux, Emmanuel

2017-10-01

Using a technique allowing for in situ measurements of concentrations fields, the evolution of scalar mixtures flowing within a porous medium made of a three-dimensional random stack of solid spheres, is addressed. Two distinct fluorescent dyes are injected from separate sources. Their evolution as they disperse and mix through the medium is directly observed and quantified, which is made possible by matching the refractive indices of the spheres and the flowing interstitial liquid. We decipher the nature of the interaction rule between the scalar sources, explaining the phenomenon that alters the concentration distribution of the overall mixture as it decays toward uniformity. Any residual correlation of the initially merged sources is progressively hidden, leading to an effective fully random interaction rule of the two distinct subfields.

Hard metal composition

DOEpatents

Sheinberg, Haskell

1986-01-01

A composition of matter having a Rockwell A hardness of at least 85 is formed from a precursor mixture comprising between 3 and 10 weight percent boron carbide and the remainder a metal mixture comprising from 70 to 90 percent tungsten or molybdenum, with the remainder of the metal mixture comprising nickel and iron or a mixture thereof. The composition has a relatively low density of between 7 to 14 g/cc. The precursor is preferably hot pressed to yield a composition having greater than 100% of theoretical density.

Structure and thermodynamics of a mixture of patchy and spherical colloids: A multi-body association theory with complete reference fluid information

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bansal, Artee; Asthagiri, D.; Cox, Kenneth R.

A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures. Because of multi-body correlations, predicting the structure and thermodynamics of such systems remains a challenge. Earlier Marshall and Chapman [J. Chem. Phys. 139, 104904 (2013)] developed a theory wherein association effects due to interactions multiply the partition function for clustering of particles in a reference hard-sphere system. The multi-body effects are incorporated in the clustering process, which in their work was obtained in the absence of the bulk medium.more » The bulk solvent effects were then modeled approximately within a second order perturbation approach. However, their approach is inadequate at high densities and for large association strengths. Based on the idea that the clustering of solvent in a defined coordination volume around the solute is related to occupancy statistics in that defined coordination volume, we develop an approach to incorporate the complete information about hard-sphere clustering in a bulk solvent at the density of interest. The occupancy probabilities are obtained from enhanced sampling simulations but we also develop a concise parametric form to model these probabilities using the quasichemical theory of solutions. We show that incorporating the complete reference information results in an approach that can predict the bonding state and thermodynamics of the colloidal solute for a wide range of system conditions.« less

Application of the Baxter model for hard-spheres with surface adhesion to SANS data for the U(VI) - HNO{sub 3}, TBP-n-dodecane system.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chiarizia, R.; Nash, K. L.; Jensen, M. P.

2003-11-11

Small-angle neutron scattering (SANS) data for the tri-n-butyl phosphate (TBP)-n-dodecane, HNO{sub 3}-UO{sub 2}(NO{sub 3}){sub 2} solvent extraction system have been interpreted using the Baxter model for hard spheres with surface adhesion. The increase in the scattering intensity in the low Q range observed when increasing amounts of HNO{sub 3} or UO{sub 2}(NO{sub 3}){sub 2} are transferred into the organic phase has been interpreted as arising from interactions between solute particles. The SANS data have been reproduced using a 12--16 {angstrom} diameter of the hard sphere, d{sub hs}, and a 5.6k{sub B}T-7.1k{sub B}T stickiness parameter, {tau}{sup -1}. When in contact withmore » an aqueous phase, TBP in n-dodecane forms small reverse micelles containing three TBP molecules. Upon extraction of water, HNO{sub 3}, and UO{sub 2}(NO{sub 3}){sub 2}, the swollen micelles interact through attractive forces between their polar cores with a potential energy of about 2k{sub B}T and an effective Hamaker constant of about 4k{sub B}T. The intermicellar attraction, under suitable conditions, leads to third-phase formation. Upon phase splitting, most of the solutes in the original organic phase (water, TBP, HNO{sub 3}, and UO{sub 2}(NO{sub 3}){sub 2}) separate in a continuous phase containing interspersed layers of n-dodecane.« less

Directionally Interacting Spheres and Rods Form Ordered Phases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

Directionally Interacting Spheres and Rods Form Ordered Phases

DOE PAGES

Liu, Wenyan; Mahynski, Nathan A.; Gang, Oleg; ...

2017-05-10

The structures formed by mixtures of dissimilarly shaped nanoscale objects can significantly enhance our ability to produce nanoscale architectures. However, understanding their formation is a complex problem due to the interplay of geometric effects (entropy) and energetic interactions at the nanoscale. Spheres and rods are perhaps the most basic geometrical shapes and serve as convenient models of such dissimilar objects. The ordered phases formed by each of these individual shapes have already been explored, but, when mixed, spheres and rods have demonstrated only limited structural organization to date. We show using experiments and theory that the introduction of directional attractionsmore » between rod ends and isotropically interacting spherical nanoparticles (NPs) through DNA base pairing leads to the formation of ordered three-dimensional lattices. The spheres and rods arrange themselves in a complex alternating manner, where the spheres can form either a face-centered cubic (FCC) or hexagonal close-packed (HCP) lattice, or a disordered phase, as observed by in situ X-ray scattering. Increasing NP diameter at fixed rod length yields an initial transition from a disordered phase to the HCP crystal, energetically stabilized by rod-rod attraction across alternating crystal layers, as revealed by theory. In the limit of large NPs, the FCC structure is instead stabilized over the HCP by rod entropy. Thus, we propose that directionally specific attractions in mixtures of anisotropic and isotropic objects offer insight into unexplored self-assembly behavior of noncomplementary shaped particles.« less

21 CFR 73.1001 - Diluents in color additive mixtures for drug use exempt from certification.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 1 2011-04-01 2011-04-01 false Diluents in color additive mixtures for drug use..., DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Drugs § 73.1001 Diluents in color additive mixtures for drug use exempt from certification. The following...

Species Composition and Fire: Non-Additive Mixture Effects on Ground Fuel Flammability

PubMed Central

van Altena, Cassandra; van Logtestijn, Richard S. P.; Cornwell, William K.; Cornelissen, Johannes H. C.

2012-01-01

Diversity effects on many aspects of ecosystem function have been well documented. However, fire is an exception: fire experiments have mainly included single species, bulk litter, or vegetation, and, as such, the role of diversity as a determinant of flammability, a crucial aspect of ecosystem function, is poorly understood. This study is the first to experimentally test whether flammability characteristics of two-species mixtures are non-additive, i.e., differ from expected flammability based on the component species in monospecific fuel. In standardized fire experiments on ground fuels, including monospecific fuels and mixtures of five contrasting subarctic plant fuel types in a controlled laboratory environment, we measured flame speed, flame duration, and maximum temperature. Broadly half of the mixture combinations showed non-additive effects for these flammability indicators; these were mainly enhanced dominance effects for temporal dynamics – fire speed and duration. Fuel types with the more flammable value for a characteristic determined the rate of fire speed and duration of the whole mixture; in contrast, maximum temperature of the fire was determined by the biomass-weighted mean of the mixture. These results suggest that ecological invasions by highly flammable species may have effects on ground-fire dynamics well out of proportion to their biomass. PMID:22639656

21 CFR 73.1 - Diluents in color additive mixtures for food use exempt from certification.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 1 2014-04-01 2014-04-01 false Diluents in color additive mixtures for food use... HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Foods § 73.1 Diluents in color additive mixtures for food use exempt from certification. The following substances may be...

21 CFR 73.1 - Diluents in color additive mixtures for food use exempt from certification.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 1 2011-04-01 2011-04-01 false Diluents in color additive mixtures for food use... HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Foods § 73.1 Diluents in color additive mixtures for food use exempt from certification. The following substances may be...

21 CFR 73.1 - Diluents in color additive mixtures for food use exempt from certification.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 1 2012-04-01 2012-04-01 false Diluents in color additive mixtures for food use... HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Foods § 73.1 Diluents in color additive mixtures for food use exempt from certification. The following substances may be...

21 CFR 73.1 - Diluents in color additive mixtures for food use exempt from certification.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 1 2010-04-01 2010-04-01 false Diluents in color additive mixtures for food use... HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Foods § 73.1 Diluents in color additive mixtures for food use exempt from certification. The following substances may be...

21 CFR 73.1 - Diluents in color additive mixtures for food use exempt from certification.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 1 2013-04-01 2013-04-01 false Diluents in color additive mixtures for food use... HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Foods § 73.1 Diluents in color additive mixtures for food use exempt from certification. The following substances may be...

Fe2O3 hollow sphere nanocomposites for supercapacitor applications

NASA Astrophysics Data System (ADS)

Zhao, Yu; Wen, Yang; Xu, Bing; Lu, Lu; Ren, Reiming

2018-02-01

Nanomaterials have attracted increasing interest in electrochemical energy storage and conversion. Hollow sphere Fe2O3 nanocomposites were successfully prepared through facile low temperature water-bath method with carbon sphere as hard template. The morphology and microstructure of samples were characterized by X-ray diffraction (XRD) and Scanning electron microscope (SEM), respectively. Through hydrolysis mechanism, using ferric chloride direct hydrolysis, iron hydroxide coated on the surface of carbon sphere, after high temperature calcination can form the hollow spherical iron oxide materials. Electrochemical performances of the hollow sphere Fe2O3 nanocomposites electrodes were investigated by cyclic voltammery (CV) and galvanostatic charge/discharge. The Pure hollow sphere Fe2O3 nanocomposites achieves a specific capacitance of 125 F g-1 at the current density of 85 mA g-1. The results indicate that the uniform dispersion of hollow ball structure can effectively reduce the particle reunion in the process of charging and discharging.

Analysis of the Angle of Maximal Stability and Flow Regime Transitions in Different Proportions of Bi-phasic Granular Matter Mixtures

NASA Astrophysics Data System (ADS)

Maquiling, Joel Tiu; Visaga, Shane Marie

This study investigates the dependence of the critical angle θc of stability on different mass ratios γ of layered bi-phasic granular matter mixtures and on the critical angle of its mono-disperse individual components. It also aims to investigate and explain regime transitions of granular matter flowing down a tilted rough inclined plane. Critical angles and flow regimes for a bi-phasic mixture of sago spheres and bi-phasic pepper mixture of fine powder and rough spheres were observed and measured using video analysis. The critical angles θc MD of mono-disperse granular matter and θc BP of biphasic granular matter mixtures were observed and compared. All types of flow regimes and a supramaximal critical angle of stability exist at mass ratio γ = 0.5 for all biphasic granular matter mixtures. The θc BP of sago spheres was higher than the θc MD of sago spheres. Moreover, the θc BP of the pepper mixture was in between the θc MD of fine pepper and θc MD of rough pepper spheres. Comparison of different granular material shows that θc MD is not simply a function of particle diameter but of particle roughness as well. Results point to a superposition mechanism of the critical angles of biphasic sphere mixtures.

Performance characterizations of asphalt binders and mixtures incorporating silane additive ZycoTherm

NASA Astrophysics Data System (ADS)

Hasan, Mohd Rosli Mohd; Hamzah, Meor Othman; Yee, Teh Sek

2017-10-01

Experimental works were conducted to evaluate the properties of asphalt binders and mixtures produced using a relatively new silane additive, named ZycoTherm. In this study, 0.1wt% ZycoTherm was blended with asphalt binder to enable production of asphalt mixture at lower than normal temperatures, as well as improve mix workability and compactability. Asphalt mixture performances towards pavement distresses in tropical climate region were also investigated. The properties of control asphalt binders (60/70 and 80/10 penetration grade) and asphalt binders incorporating 0.1% ZycoTherm were reported based on the penetration, softening point, rotational viscosity, complex modulus and phase angle. Subsequently, to compare the performance of asphalt mixture incorporating ZycoTherm with the control asphalt mixture, cylindrical samples were prepared at recommended temperatures and air voids depending on the binder types and test requirements. The samples were tested for indirect tensile strength (ITS), resilient modulus, dynamic creep, Hamburg wheel tracking and moisture induced damage. From compaction data using the Servopak gyratory compactor, specimen prepared using ZycoTherm exhibit higher workability and compactability compared to the conventional mixture. From the mixture performance test results, mixtures prepared with ZycoTherm showed comparable if not better performance than the control sample in terms of the resistance to moisture damage, permanent deformation and cracking.

Shear viscosity for a heated granular binary mixture at low density.

PubMed

Montanero, José María; Garzó, Vicente

2003-02-01

The shear viscosity for a heated granular binary mixture of smooth hard spheres at low density is analyzed. The mixture is heated by the action of an external driving force (Gaussian thermostat) that exactly compensates for cooling effects associated with the dissipation of collisions. The study is made from the Boltzmann kinetic theory, which is solved by using two complementary approaches. First, a normal solution of the Boltzmann equation via the Chapman-Enskog method is obtained up to first order in the spatial gradients. The mass, heat, and momentum fluxes are determined and the corresponding transport coefficients identified. As in the free cooling case [V. Garzó and J. W. Dufty, Phys. Fluids 14, 1476 (2002)], practical evaluation requires a Sonine polynomial approximation, and here it is mainly illustrated in the case of the shear viscosity. Second, to check the accuracy of the Chapman-Enskog results, the Boltzmann equation is numerically solved by means of the direct simulation Monte Carlo method. The simulation is performed for a system under uniform shear flow, using the Gaussian thermostat to control inelastic cooling. The comparison shows an excellent agreement between theory and simulation over a wide range of values of the restitution coefficients and the parameters of the mixture (masses, concentrations, and sizes).

Using special additions to preparation of the moulding mixture for casting steel parts of drive wheel type

NASA Astrophysics Data System (ADS)

Josan, A.; Pinca Bretotean, C.

2015-06-01

The paper presents the possibility of using special additions to the execution of moulding mixtures for steel castings, drive wheel type. Critical analysis of moulding technology leads to the idea that most defects appear due to using improper moulding mixture. Using a improper moulding mixture leads to penetration of steel in moulding mixture, resulting in the formation of adherences, due to inadequate refractarity of the mould and core mixtures. Using only the unique mixture to the moulding leads to increasing consumption of new sand, respectively to the increase of price of piece. Acording to the dates registered in the industrial practice is necessary to use the special additions to obtain the moulding mixtures, carbonaceous materials respectively.

Optimization of lipid profile and hardness of low-fat mortadella following a sequential strategy of experimental design.

PubMed

Saldaña, Erick; Siche, Raúl; da Silva Pinto, Jair Sebastião; de Almeida, Marcio Aurélio; Selani, Miriam Mabel; Rios-Mera, Juan; Contreras-Castillo, Carmen J

2018-02-01

This study aims to optimize simultaneously the lipid profile and instrumental hardness of low-fat mortadella. For lipid mixture optimization, the overlapping of surface boundaries was used to select the quantities of canola, olive, and fish oils, in order to maximize PUFAs, specifically the long-chain n-3 fatty acids (eicosapentaenoic-EPA, docosahexaenoic acids-DHA) using the minimum content of fish oil. Increased quantities of canola oil were associated with higher PUFA/SFA ratios. The presence of fish oil, even in small amounts, was effective in improving the nutritional quality of the mixture, showing lower n-6/n-3 ratios and significant levels of EPA and DHA. Thus, the optimal lipid mixture comprised of 20, 30 and 50% fish, olive and canola oils, respectively, which present PUFA/SFA (2.28) and n-6/n-3 (2.30) ratios within the recommendations of a healthy diet. Once the lipid mixture was optimized, components of the pre-emulsion used as fat replacer in the mortadella, such as lipid mixture (LM), sodium alginate (SA), and milk protein concentrate (PC), were studied to optimize hardness and springiness to target ranges of 13-16 N and 0.86-0.87, respectively. Results showed that springiness was not significantly affected by these variables. However, as the concentration of the three components increased, hardness decreased. Through the desirability function, the optimal proportions were 30% LM, 0.5% SA, and 0.5% PC. This study showed that the pre-emulsion decreases hardness of mortadella. In addition, response surface methodology was efficient to model lipid mixture and hardness, resulting in a product with improved texture and lipid quality.

Universality of bridge functions and its relation to variational perturbation theory and additivity of equations of state

NASA Astrophysics Data System (ADS)

Rosenfeld, Yaakov

1984-05-01

Featuring the modified hypernetted-chain (MHNC) scheme as a variational fitting procedure, we demonstrate that the accuracy of the variational perturbation theory (VPT) and of the method based on additivity of equations of state is determined by the excess entropy dependence of the bridge-function parameters [i.e., η(s) when the Percus-Yevick hard-sphere bridge functions are employed]. It is found that η(s) is nearly universal for all soft (i.e., "physical") potentials while it is distinctly different for the hard spheres, providing a graphical display of the "jump" in pair-potential space (with respect to accuracy of VPT) from "hard" to "soft" behavior. The universality of η(s) provides a local criterion for the MHNC scheme that should be useful for inverting structure-factor data in order to obtain the potential. An alternative local MHNC criterion due to Lado is rederived and extended, and it is also analyzed in light of the plot of η(s).

Large-amplitude jumps and non-Gaussian dynamics in highly concentrated hard sphere fluids.

PubMed

Saltzman, Erica J; Schweizer, Kenneth S

2008-05-01

Our microscopic stochastic nonlinear Langevin equation theory of activated dynamics has been employed to study the real-space van Hove function of dense hard sphere fluids and suspensions. At very short times, the van Hove function is a narrow Gaussian. At sufficiently high volume fractions, such that the entropic barrier to relaxation is greater than the thermal energy, its functional form evolves with time to include a rapidly decaying component at small displacements and a long-range exponential tail. The "jump" or decay length scale associated with the tail increases with time (or particle root-mean-square displacement) at fixed volume fraction, and with volume fraction at the mean alpha relaxation time. The jump length at the alpha relaxation time is predicted to be proportional to a measure of the decoupling of self-diffusion and structural relaxation. At long times corresponding to mean displacements of order a particle diameter, the volume fraction dependence of the decay length disappears. A good superposition of the exponential tail feature based on the jump length as a scaling variable is predicted at high volume fractions. Overall, the theoretical results are in good accord with recent simulations and experiments. The basic aspects of the theory are also compared with a classic jump model and a dynamically facilitated continuous time random-walk model. Decoupling of the time scales of different parts of the relaxation process predicted by the theory is qualitatively similar to facilitated dynamics models based on the concept of persistence and exchange times if the elementary event is assumed to be associated with transport on a length scale significantly smaller than the particle size.

Research on High-RAP Asphalt Mixtures with Rejuvenators and WMA Additives.

DOT National Transportation Integrated Search

2016-09-27

This study is to evaluate the mechanical and chemical properties of the asphalt concrete (AC) mixture, fine aggregate matrix (FAM), and binder modified by three different rejuvenators and warm mix asphalt (WMA) additive. In this regard, for testing o...

Improved dehydrogenation performance of LiBH4 by 3D hierarchical flower-like MoS2 spheres additives

NASA Astrophysics Data System (ADS)

Zhao, Yan; Liu, Yongchang; Liu, Huiqiao; Kang, Hongyan; Cao, Kangzhe; Wang, Qinghong; Zhang, Chunling; Wang, Yijing; Yuan, Huatang; Jiao, Lifang

2015-12-01

In this work, 3D hierarchical flower-like MoS2 spheres are successfully fabricated via a hydrothermal method followed by a heat treatment. The obtained product is composed of few-layered MoS2 nanosheets with enlarged interlayer distance (ca. 0.66 nm) of the (002) plane. Meanwhile, the hydrogen storage properties of the as-prepared MoS2 ball milled with LiBH4 are systematically investigated. The results of temperature programmed desorption (TPD) and isothermal measurement suggest that the LiBH4-MoS2 (as-prepared) mixture exhibits favorable dehydrogenation properties in both lowering the hydrogen release temperature and improving kinetics of hydrogen release rate. LiBH4-MoS2 (as-prepared) sample (the preparation mass ratio is 1:1) starts to release hydrogen at 171 °C, and roughly 5.6 wt% hydrogen is released within 1 h when isothermally heated to 320 °C, which presents superior dehydrogenation performance compared to that of the bulk LiBH4. The excellent dehydrogenation performance of the LiBH4-MoS2 (as-prepared) mixture may be attributed to the high active site density and enlarged interlayer distance of the MoS2 nanosheets, 3D architectures and hierarchical structures.

Novel hard compositions and methods of preparation

DOEpatents

Sheinberg, Haskell

1983-08-23

Novel very hard compositions of matter are prepared by using in all embodiments only a minor amount of a particular carbide (or materials which can form the carbide in situ when subjected to heat and pressure); and no strategic cobalt is needed. Under a particular range of conditions, densified compositions of matter of the invention are prepared having hardnesses on the Rockwell A test substantially equal to the hardness of pure tungsten carbide and to two of the hardest commercial cobalt-bonded tungsten carbides. Alternately, other compositions of the invention which have slightly lower hardnesses than those described above in one embodiment also possess the advantage of requiring no tungsten and in another embodiment possess the advantage of having a good fracture toughness value. Photomicrographs show that the shapes of the grains of the alloy mixture with which the minor amount of carbide (or carbide-formers) is mixed are radically altered from large, rounded to small, very angular by the addition of the carbide. Superiority of one of these hard compositions of matter over cobalt-bonded tungsten carbide for ultra-high pressure anvil applications was demonstrated.

Novel hard compositions and methods of preparation

DOEpatents

Sheinberg, H.

1983-08-23

Novel very hard compositions of matter are prepared by using in all embodiments only a minor amount of a particular carbide (or materials which can form the carbide in situ when subjected to heat and pressure); and no strategic cobalt is needed. Under a particular range of conditions, densified compositions of matter of the invention are prepared having hardnesses on the Rockwell A test substantially equal to the hardness of pure tungsten carbide and to two of the hardest commercial cobalt-bonded tungsten carbides. Alternately, other compositions of the invention which have slightly lower hardnesses than those described above in one embodiment also possess the advantage of requiring no tungsten and in another embodiment possess the advantage of having a good fracture toughness value. Photomicrographs show that the shapes of the grains of the alloy mixture with which the minor amount of carbide (or carbide-formers) is mixed are radically altered from large, rounded to small, very angular by the addition of the carbide. Superiority of one of these hard compositions of matter over cobalt-bonded tungsten carbide for ultra-high pressure anvil applications was demonstrated. 3 figs.

Inhomogeneous fluid of penetrable-spheres: Application of the random phase approximation

NASA Astrophysics Data System (ADS)

Xiang, Yan; Frydel, Derek

2017-05-01

The focus of the present work is the application of the random phase approximation (RPA), derived for inhomogeneous fluids [Frydel and Ma, Phys. Rev. E 93, 062112 (2016)], to penetrable-spheres. As penetrable-spheres transform into hard-spheres with increasing interactions, they provide an interesting case for exploring the RPA, its shortcomings, and limitations, the weak- versus the strong-coupling limit. Two scenarios taken up by the present study are a one-component and a two-component fluid with symmetric interactions. In the latter case, the mean-field contributions cancel out and any contributions from particle interactions are accounted for by correlations. The accuracy of the RPA for this case is the result of a somewhat lucky cancellation of errors.

Research on hardness and tensile properties of A390 alloy with tin addition

NASA Astrophysics Data System (ADS)

Si, Yi

2018-03-01

The effect of tin content on hardness and tensile properties of A390 alloys has been discussed. The microstructure of the A390 alloy with tin addition has been surveyed by OM and investigated by SEM. Research showed that β-Sn in the alloy precipitation forms were mainly small blocks and thin strips, particles within the Al2Cu network or large blocks consisting of β-Sn and Al2Cu on Al/Si interfaces or α-Al grain boundaries. Spheroidization of the primary and eutectic silicon was improved due to Sn accretion. With the augment of element tin, hardness of casting alloy is much higher than that of alloy after heat treatment. The elongation and ultimate tensile strength (UTS) were increased in Sn addition from 0 to 1%, which is attributed to the multiple action of Sn.

A Four-Step and Four-Criteria Approach for Evaluating Evidence of Dose Addition in Chemical Mixture Toxicity

EPA Science Inventory

Dose addition is the most frequently-used component-based approach for predicting dose response for a mixture of toxicologically-similar chemicals and for statistical evaluation of whether the mixture response is consistent with dose additivity and therefore predictable from the ...

THE CARCINOGENIC RESPONSE TO A MIXTURE OF DRINKING WATER DISINFECTION BY-PRODUCTS (DBP) WAS LESS THAN ADDITIVE

EPA Science Inventory

THE CARCINOGENIC RESPONSE TO A MIXTURE OF DRINKING WATER DISINFECTION BY -PRODUCTS (DBP) W AS LESS THAN ADDITIVE.

Current default risk assessments for chemical mixtures assume additivity of carcinogenic effects but this may under or over represent the actual biological res...

Testing for departures from additivity in mixtures of perfluoroalkyl acids (PFAAs)

EPA Science Inventory

This study is a follow-up to a paper by Carr, et al. that determined a design structure to optimally test for departures from additivity in a fixed ratio mixture of four perfluoroalkyl acids (PFAAs) using an in vitro transiently-transfected COS- 1 PPARa reporter model with an NHA...

D-optimal experimental designs to test for departure from additivity in a fixed-ratio mixture ray.

PubMed

Coffey, Todd; Gennings, Chris; Simmons, Jane Ellen; Herr, David W

2005-12-01

Traditional factorial designs for evaluating interactions among chemicals in a mixture may be prohibitive when the number of chemicals is large. Using a mixture of chemicals with a fixed ratio (mixture ray) results in an economical design that allows estimation of additivity or nonadditive interaction for a mixture of interest. This methodology is extended easily to a mixture with a large number of chemicals. Optimal experimental conditions can be chosen that result in increased power to detect departures from additivity. Although these designs are used widely for linear models, optimal designs for nonlinear threshold models are less well known. In the present work, the use of D-optimal designs is demonstrated for nonlinear threshold models applied to a fixed-ratio mixture ray. For a fixed sample size, this design criterion selects the experimental doses and number of subjects per dose level that result in minimum variance of the model parameters and thus increased power to detect departures from additivity. An optimal design is illustrated for a 2:1 ratio (chlorpyrifos:carbaryl) mixture experiment. For this example, and in general, the optimal designs for the nonlinear threshold model depend on prior specification of the slope and dose threshold parameters. Use of a D-optimal criterion produces experimental designs with increased power, whereas standard nonoptimal designs with equally spaced dose groups may result in low power if the active range or threshold is missed.

Relaxation dynamics in a binary hard-ellipse liquid.

PubMed

Xu, Wen-Sheng; Sun, Zhao-Yan; An, Li-Jia

2015-01-21

Structural relaxation in binary hard spherical particles has been shown recently to exhibit a wealth of remarkable features when size disparity or mixture composition is varied. In this paper, we test whether or not similar dynamical phenomena occur in glassy systems composed of binary hard ellipses. We demonstrate via event-driven molecular dynamics simulation that a binary hard-ellipse mixture with an aspect ratio of two and moderate size disparity displays characteristic glassy dynamics upon increasing density in both the translational and the rotational degrees of freedom. The rotational glass transition density is found to be close to the translational one for the binary mixtures investigated. More importantly, we assess the influence of size disparity and mixture composition on the relaxation dynamics. We find that an increase of size disparity leads, both translationally and rotationally, to a speed up of the long-time dynamics in the supercooled regime so that both the translational and the rotational glass transition shift to higher densities. By increasing the number concentration of the small particles, the time evolution of both translational and rotational relaxation dynamics at high densities displays two qualitatively different scenarios, i.e., both the initial and the final part of the structural relaxation slow down for small size disparity, while the short-time dynamics still slows down but the final decay speeds up in the binary mixture with large size disparity. These findings are reminiscent of those observed in binary hard spherical particles. Therefore, our results suggest a universal mechanism for the influence of size disparity and mixture composition on the structural relaxation in both isotropic and anisotropic particle systems.

Fabrication of Self-Ordered Nanoporous Alumina with 69-115 nm Interpore Distances in Sulfuric/Oxalic Acid Mixtures by Hard Anodization

NASA Astrophysics Data System (ADS)

Almasi Kashi, Mohammad; Ramazani, Abdolali; Mayamai, Yashar; Noormohammadi, Mohammad

2010-01-01

Well-ordered nanoporous arrays have been obtained using hard anodization of aluminium in oxalic/sulfuric mixture. Various ordered nanoporous alumina films with pore intervals from 69 to 115 nm were fabricated on aluminum by high current anodization approach with various sulfuric concentrations in the oxalic/sulfuric mixture electrolyte under 36-60 V. The sulfuric acid concentration was changed from 0.06 to 0.2 M. Different configurations of the current-time curve are seen to influence the self-ordering of the nanohole arrays. A current density-time curve with exponential oscillating decay configuration is seen to damage the self-ordered array of the nanopores while those with exponential decay under certain conditions cause ordered nanopore arrays. For each electrolyte mixture, the interpore distance was dependent upon the anodization voltages with proportionality constants of almost 2 nm V-1. The porosity of the samples (about 3.5%) follows the porosity rule of HA. Final anodization and increasing voltage rate (rin) as a function of sulfuric acid concentration are the main sources to influence the self-ordering of the samples.

Freezing of soft spheres: A critical test for weighted-density-functional theories

NASA Astrophysics Data System (ADS)

Laird, Brian B.; Kroll, D. M.

1990-10-01

We study the freezing properties of systems with inverse-power and Yukawa interactions (soft spheres), using recently developed weighted-density-functional theories. We find that the modified weighted-density-functional approximation (MWDA) of Denton and Ashcroft yields results for the liquid to face-centered-cubic (fcc) structure transition that represent a significant improvement over those of earlier ``second-order'' density-functional freezing theories; however, this theory, like the earlier ones, fails to predict any liquid to body-centered-cubic (bcc) transition, even under conditions where the computer simulations indicate that this should be the equilibrium solid structure. In addition, we show that both the modified effective-liquid approximation (MELA) of Baus [J. Phys. Condens. Matter 2, 2111 (1990)] and the generalized effective-liquid approximation of Lutsko and Baus [Phys. Rev. Lett. 64, 761 (1990)], while giving excellent results for the freezing of hard spheres, fail completely to predict freezing into either fcc or bcc solid phases for soft inverse-power potentials. We also give an alternate derivation of the MWDA that makes clearer its connection to earlier theories.

Another resolution of the configurational entropy paradox as applied to hard spheres

NASA Astrophysics Data System (ADS)

Baranau, Vasili; Tallarek, Ulrich

2017-12-01

Ozawa and Berthier [J. Chem. Phys. 146, 014502 (2017)] recently studied the configurational and vibrational entropies Sconf and Svib from the relation Stot = Sconf + Svib for polydisperse mixtures of spheres. They noticed that because the total entropy per particle Stot/N shall contain the mixing entropy per particle kBsmix and Svib/N shall not, the configurational entropy per particle Sconf/N shall diverge in the thermodynamic limit for continuous polydispersity due to the diverging smix. They also provided a resolution for this paradox and related problems—it relies on a careful redefining of Sconf and Svib. Here, we note that the relation Stot = Sconf + Svib is essentially a geometric relation in the phase space and shall hold without redefining Sconf and Svib. We also note that Stot/N diverges with N → ∞ with continuous polydispersity as well. The usual way to avoid this and other difficulties with Stot/N is to work with the excess entropy ΔStot (relative to the ideal gas of the same polydispersity). Speedy applied this approach to the relation above in his work [Mol. Phys. 95, 169 (1998)] and wrote this relation as ΔStot = Sconf + ΔSvib. This form has flaws as well because Svib/N does not contain the kBsmix term and the latter is introduced into ΔSvib/N instead. Here, we suggest that this relation shall actually be written as ΔStot = ΔcSconf + ΔvSvib, where Δ = Δc + Δv, while ΔcSconf = Sconf - kBNsmix and ΔvSvib=Svib-kBN [1 +ln (V/ΛdN ]+U/N kBT) with N, V, T, U, d, and Λ standing for the number of particles, volume, temperature, internal energy, dimensionality, and de Broglie wavelength, respectively. In this form, all the terms per particle are always finite for N → ∞ and continuous when introducing a small polydispersity to a monodisperse system. We also suggest that the Adam-Gibbs and related relations shall in fact contain ΔcSconf/N instead of Sconf/N.

Characterization of maximally random jammed sphere packings. III. Transport and electromagnetic properties via correlation functions

NASA Astrophysics Data System (ADS)

Klatt, Michael A.; Torquato, Salvatore

2018-01-01

In the first two papers of this series, we characterized the structure of maximally random jammed (MRJ) sphere packings across length scales by computing a variety of different correlation functions, spectral functions, hole probabilities, and local density fluctuations. From the remarkable structural features of the MRJ packings, especially its disordered hyperuniformity, exceptional physical properties can be expected. Here we employ these structural descriptors to estimate effective transport and electromagnetic properties via rigorous bounds, exact expansions, and accurate analytical approximation formulas. These property formulas include interfacial bounds as well as universal scaling laws for the mean survival time and the fluid permeability. We also estimate the principal relaxation time associated with Brownian motion among perfectly absorbing traps. For the propagation of electromagnetic waves in the long-wavelength limit, we show that a dispersion of dielectric MRJ spheres within a matrix of another dielectric material forms, to a very good approximation, a dissipationless disordered and isotropic two-phase medium for any phase dielectric contrast ratio. We compare the effective properties of the MRJ sphere packings to those of overlapping spheres, equilibrium hard-sphere packings, and lattices of hard spheres. Moreover, we generalize results to micro- and macroscopically anisotropic packings of spheroids with tensorial effective properties. The analytic bounds predict the qualitative trend in the physical properties associated with these structures, which provides guidance to more time-consuming simulations and experiments. They especially provide impetus for experiments to design materials with unique bulk properties resulting from hyperuniformity, including structural-color and color-sensing applications.

On the phase behavior of hard aspherical particles

NASA Astrophysics Data System (ADS)

Miller, William L.; Cacciuto, Angelo

2010-12-01

We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the fluid-solid coexistence pressures of both shape-polydisperse and monodisperse systems of aspherical hard particles. We find that when particles are sufficiently isotropic, the coexistence pressure can be predicted from a linear relation involving the product of two simple geometric parameters characterizing the asphericity of the particles. Finally, our results allow us to gain direct insight into the crystallizability limits of these systems by rationalizing empirical data obtained for analogous monodisperse systems.

Elasto-plastic impact of hemispherical shell impacting on hard rigid sphere

NASA Technical Reports Server (NTRS)

Raftopoulos, D. D.; Spicer, A. L.

1976-01-01

An analysis of plastic stress waves for cylindrical metallic projectile in impact is extended to an analysis of a hemispherical shell suffereing plastic deformation during the process of impact. It is assumed that the hemispherical shell with a prescribed launch velocity impinges a fixed rigid sphere of diameter equal to the internal diameter of the shell. The dynamic biaxial state of stress present in the shell during deformation is investigated. The analysis is valuable for studying the state of stress during large plastic deformation of a hemispherical shell.

Virial Coefficients and Equations of State for Hard Polyhedron Fluids.

PubMed

Irrgang, M Eric; Engel, Michael; Schultz, Andrew J; Kofke, David A; Glotzer, Sharon C

2017-10-24

Hard polyhedra are a natural extension of the hard sphere model for simple fluids, but there is no general scheme for predicting the effect of shape on thermodynamic properties, even in moderate-density fluids. Only the second virial coefficient is known analytically for general convex shapes, so higher-order equations of state have been elusive. Here we investigate high-precision state functions in the fluid phase of 14 representative polyhedra with different assembly behaviors. We discuss historic efforts in analytically approximating virial coefficients up to B 4 and numerically evaluating them to B 8 . Using virial coefficients as inputs, we show the convergence properties for four equations of state for hard convex bodies. In particular, the exponential approximant of Barlow et al. (J. Chem. Phys. 2012, 137, 204102) is found to be useful up to the first ordering transition for most polyhedra. The convergence behavior we explore can guide choices in expending additional resources for improved estimates. Fluids of arbitrary hard convex bodies are too complicated to be described in a general way at high densities, so the high-precision state data we provide can serve as a reference for future work in calculating state data or as a basis for thermodynamic integration.

Improving scattering layer through mixture of nanoporous spheres and nanoparticles in ZnO-based dye-sensitized solar cells.

PubMed

Kim, Chohui; Choi, Hongsik; Kim, Jae Ik; Lee, Sangheon; Kim, Jinhyun; Lee, Woojin; Hwang, Taehyun; Kang, Suji; Moon, Taeho; Park, Byungwoo

2014-01-01

A scattering layer is utilized by mixing nanoporous spheres and nanoparticles in ZnO-based dye-sensitized solar cells. Hundred-nanometer-sized ZnO spheres consisting of approximately 35-nm-sized nanoparticles provide not only effective light scattering but also a large surface area. Furthermore, ZnO nanoparticles are added to the scattering layer to facilitate charge transport and increase the surface area as filling up large voids. The mixed scattering layer of nanoparticles and nanoporous spheres on top of the nanoparticle-based electrode (bilayer geometry) improves solar cell efficiency by enhancing both the short-circuit current (J sc) and fill factor (FF), compared to the layer consisting of only nanoparticles or nanoporous spheres.

Colloidal synthesis of inorganic fullerene nanoparticles and hollow spheres of titanium disulfide.

PubMed

Prabakar, Sujay; Collins, Sean; Northover, Bryan; Tilley, Richard D

2011-01-07

The synthesis of inorganic fullerene (IF) nanoparticles and IF hollow spheres of titanium disulfide by a simple colloidal route is reported. The injection temperature of the titanium precursor into the solvent mixture was found to be important in controlling the morphology.

D-OPTIMAL EXPERIMENTAL DESIGNS TO TEST FOR DEPARTURE FROM ADDITIVITY IN A FIXED-RATIO MIXTURE RAY.

EPA Science Inventory

Humans are exposed to mixtures of environmental compounds. A regulatory assumption is that the mixtures of chemicals act in an additive manner. However, this assumption requires experimental validation. Traditional experimental designs (full factorial) require a large number of e...

TESTING FOR ADDITIVITY IN THE LOW DOSE REGION OF AN ENVIRONMENTALLY RELEVANT MIXTURE OF 18 OLYHALOGENATED AROMATIC HYDROCARBONS.

EPA Science Inventory

A common default assumption in risk assessment of chemical mixtures is that the chemicals combine additively in the low dose region. Under additivity, with information from single chemical dose-response data, the risk associated with the mixture can be estimated. The objective ...

Terminal energy distribution of blast waves from bursting spheres

NASA Technical Reports Server (NTRS)

Adamczyk, A. A.; Strehlow, R. A.

1977-01-01

The calculation results for the total energy delivered to the surroundings by the burst of an idealized massless sphere containing an ideal gas are presented. The logic development of various formulas for sphere energy is also presented. For all types of sphere bursts the fraction of the total initial energy available in the sphere that is delivered to the surroundings is shown to lie between that delivered for the constant pressure addition of energy to a source region and that delivered by isentropic expansion of the sphere. The relative value of E sub/Q increases at fixed sphere pressure/surrounding pressure as sphere temperature increases because the velocity of sound increases.

Scalable Metropolis Monte Carlo for simulation of hard shapes

NASA Astrophysics Data System (ADS)

Anderson, Joshua A.; Eric Irrgang, M.; Glotzer, Sharon C.

2016-07-01

We design and implement a scalable hard particle Monte Carlo simulation toolkit (HPMC), and release it open source as part of HOOMD-blue. HPMC runs in parallel on many CPUs and many GPUs using domain decomposition. We employ BVH trees instead of cell lists on the CPU for fast performance, especially with large particle size disparity, and optimize inner loops with SIMD vector intrinsics on the CPU. Our GPU kernel proposes many trial moves in parallel on a checkerboard and uses a block-level queue to redistribute work among threads and avoid divergence. HPMC supports a wide variety of shape classes, including spheres/disks, unions of spheres, convex polygons, convex spheropolygons, concave polygons, ellipsoids/ellipses, convex polyhedra, convex spheropolyhedra, spheres cut by planes, and concave polyhedra. NVT and NPT ensembles can be run in 2D or 3D triclinic boxes. Additional integration schemes permit Frenkel-Ladd free energy computations and implicit depletant simulations. In a benchmark system of a fluid of 4096 pentagons, HPMC performs 10 million sweeps in 10 min on 96 CPU cores on XSEDE Comet. The same simulation would take 7.6 h in serial. HPMC also scales to large system sizes, and the same benchmark with 16.8 million particles runs in 1.4 h on 2048 GPUs on OLCF Titan.

Polymer-Induced Depletion Interaction and Its Effect on Colloidal Sedimentation in Colloid-Polymer Mixtures

NASA Technical Reports Server (NTRS)

Tong, Penger

1996-01-01

In this paper we focus on the polymer-induced depletion attraction and its effect on colloidal sedimentation in colloid-polymer mixtures. We first report a small angle neutron scattering (SANS) study of the depletion effect in a mixture of hard-sphere-like colloid and non-adsorbing polymer. Then we present results of our recent sedimentation measurements in the same colloid-polymer mixture. A key parameter in controlling the sedimentation of heavy colloidal particles is the interparticle potential U(tau), which is the work required to bring two colloidal particles from infinity to a distance tau under a give solvent condition. This potential is known to affect the average settling velocity of the particles and experimentally one needs to have a way to continuously vary U(tau) in order to test the theory. The interaction potential U(tau) can be altered by adding polymer molecules into the colloidal suspension. In a mixture of colloid and non-adsorbing polymer, the potential U(tau) can develop an attractive well because of the depletion effect, in that the polymer chains are expelled from the region between two colloidal particles when their surface separation becomes smaller than the size of the polymer chains. The exclusion of polymer molecules from the space between the colloidal particles leads to an unbalanced osmotic pressure difference pushing the colloidal particles together, which results in an effective attraction between the two colloidal particles. The polymer-induced depletion attraction controls the phase stability of many colloid-polymer mixtures, which are directly of interest to industry.

Effect of polymerization technique and glass fiber addition on the surface roughness and hardness of PMMA denture base material.

PubMed

Gad, Mohammed M; Rahoma, Ahmed; Al-Thobity, Ahmad M

2018-06-20

The current study evaluated the effects of autoclave polymerization both with and without glass fiber (GF) reinforcement on the surface roughness and hardness of acrylic denture base material. Ninety disc specimens (30×2.5 mm) were prepared from Vertex resin and divided according to polymerization techniques into a water bath, short and long autoclave polymerization groups. Tested groups were divided into three subgroups according to the GF concentration (0, 2.5, and 5 wt%). Profilometer and Vickers hardness tests were performed to measure surface roughness and hardness. ANOVA and Tukey-Kramer multiple comparison tests analyzed the results, and p≤0.05 was considered statistically significant. Autoclave polymerization significantly decreased the surface roughness and increased the hardness of acrylic resin without GF reinforcement (p<0.05). However, 5 wt% GF addition significantly increased surface roughness and decreased hardness of the autoclave polymerized denture base resin (p<0.05). Surface properties of Polymethyl methacrylate (PMMA) denture base material improved with autoclave polymerization and negatively affected with GFs addition.

Enskog theory for polydisperse granular mixtures. I. Navier-Stokes order transport.

PubMed

Garzó, Vicente; Dufty, James W; Hrenya, Christine M

2007-09-01

A hydrodynamic description for an s -component mixture of inelastic, smooth hard disks (two dimensions) or spheres (three dimensions) is derived based on the revised Enskog theory for the single-particle velocity distribution functions. In this first part of the two-part series, the macroscopic balance equations for mass, momentum, and energy are derived. Constitutive equations are calculated from exact expressions for the fluxes by a Chapman-Enskog expansion carried out to first order in spatial gradients, thereby resulting in a Navier-Stokes order theory. Within this context of small gradients, the theory is applicable to a wide range of restitution coefficients and densities. The resulting integral-differential equations for the zeroth- and first-order approximations of the distribution functions are given in exact form. An approximate solution to these equations is required for practical purposes in order to cast the constitutive quantities as algebraic functions of the macroscopic variables; this task is described in the companion paper.

Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation.

PubMed

Weysser, F; Puertas, A M; Fuchs, M; Voigtmann, Th

2010-07-01

We analyze the slow glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory (MCT) of the glass transition. Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multicomponent calculation, but qualitative disagreement at small q when the system is treated as effectively monodisperse. The origin of the different small-q behavior is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantitative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behavior are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.

Antistripping additives in lieu of mineral fillers in asphaltic concrete mixtures : final report.

DOT National Transportation Integrated Search

1975-04-01

The major objective of the study was to determine the feasibility of specifying antistripping additives in lieu of mineral fillers in asphaltic concrete mixtures using Marshall Test and visual observation of stripping characteristics as criteria. : T...

Multimodality Prediction of Chaotic Time Series with Sparse Hard-Cut EM Learning of the Gaussian Process Mixture Model

NASA Astrophysics Data System (ADS)

Zhou, Ya-Tong; Fan, Yu; Chen, Zi-Yi; Sun, Jian-Cheng

2017-05-01

The contribution of this work is twofold: (1) a multimodality prediction method of chaotic time series with the Gaussian process mixture (GPM) model is proposed, which employs a divide and conquer strategy. It automatically divides the chaotic time series into multiple modalities with different extrinsic patterns and intrinsic characteristics, and thus can more precisely fit the chaotic time series. (2) An effective sparse hard-cut expectation maximization (SHC-EM) learning algorithm for the GPM model is proposed to improve the prediction performance. SHC-EM replaces a large learning sample set with fewer pseudo inputs, accelerating model learning based on these pseudo inputs. Experiments on Lorenz and Chua time series demonstrate that the proposed method yields not only accurate multimodality prediction, but also the prediction confidence interval. SHC-EM outperforms the traditional variational learning in terms of both prediction accuracy and speed. In addition, SHC-EM is more robust and insusceptible to noise than variational learning. Supported by the National Natural Science Foundation of China under Grant No 60972106, the China Postdoctoral Science Foundation under Grant No 2014M561053, the Humanity and Social Science Foundation of Ministry of Education of China under Grant No 15YJA630108, and the Hebei Province Natural Science Foundation under Grant No E2016202341.

Influence of propane additives on the detonation characteristics of H2-air mixtures

NASA Astrophysics Data System (ADS)

Cheng, Guanbing; Bauer, Pascal; Zitoun, Ratiba

2014-03-01

Hydrogen is more and more considered as a potential fuel for propulsion applications. However, due to its low ignition energy and wide flammability limits, H2-air mixtures raise a concern in terms of safety. This aspect can be partly solved by adding an alkane to these mixtures, which plays the role of an inhibitor. The present paper provides data on such binary fuel-air mixtures where various amounts of propane are added to hydrogen. The behavior of the corresponding mixtures, in terms of detonation characteristics and other fundamental properties, such as the cell size of the detonation front and induction delay, are presented and discussed for a series of equivalence ratios and propane addition. The experimental detonation velocity is in good agreement with calculated theoretical Chapman-Jouguet values. Based on soot tracks records, the cell size λ is measured, whereas the induction length L i is derived from data using a GRI-Mech kinetic mechanism. These data allow providing a value of the coefficient K = λ/L i .

Effect of the addition of antimicrobial agents on Shore A hardness and roughness of soft lining materials.

PubMed

Urban, Vanessa M; Lima, Thiago F; Bueno, Mirian G; Giannini, Marcelo; Arioli Filho, João N; de Almeida, Ana Lúcia P F; Neppelenbroek, Karin H

2015-04-01

While the incorporation of antimicrobial agents into soft denture liners has been suggested as a reliable alternative treatment for denture stomatitis, it may affect the liner's properties. The effect of addition of antimicrobial agents for the treatment of denture stomatitis on the surface roughness and Shore A hardness of soft lining materials was evaluated. The test groups comprised specimens (36 × 7 × 6 mm(3) ) of soft materials (Softone and Trusoft) without (control) or with incorporation of drugs (nystatin, miconazole, ketoconazole, chlorhexidine diacetate, and itraconazole). Hardness (Shore A) and roughness (Ra) were evaluated after immersion of specimens (n = 10) in distilled water at 37°C for 24 hours, 7 and 14 days. Data were analyzed by 3-way ANOVA/Tukey's test (α = 0.05). After 14 days, an increase (p < 0.05) was observed in the hardness of soft materials with time for the modified specimens, except for itraconazole. Addition of drugs increased the Softone roughness only for the addition of miconazole and chlorhexidine (p < 0.05), and did not increase the roughness of Trusoft with time. Only chlorhexidine and itraconazole altered the roughness compared to the control for each material (p < 0.05). The smallest changes of hardness and roughness with time in the modified groups compared to controls were observed for itraconazole groups for both materials. © 2014 by the American College of Prosthodontists.

Superelastic carbon spheres under high pressure

NASA Astrophysics Data System (ADS)

Li, Meifen; Guo, Junjie; Xu, Bingshe

2013-03-01

We report a superelastic deformation behavior of carbon spheres by the in situ Raman spectroscopy in a high-pressure diamond anvil cell. The carbon spheres produced by arc discharging in toluene have a mean diameter of 200 nm and an onion-like multilayer graphitic structure. We find that the elastic coefficients, during both the compression and decompression processes, remain a constant up to 10 GPa, indicating a superior high-pressure structural stability. Such superelastic behavior is related to the isotropic and concentric configuration of carbon spheres and provides additional insight into improving the microscopic mechanical properties of small-scale particles.

AIE-doped poly(ionic liquid) photonic spheres: a single sphere-based customizable sensing platform for the discrimination of multi-analytes† †Electronic supplementary information (ESI) available: Synthesis and characterization of the AIE luminogen, experimental details, response profiles and results of the multivariate analysis. See DOI: 10.1039/c7sc02409f Click here for additional data file.

PubMed Central

Zhang, Wanlin; Gao, Ning; Cui, Jiecheng; Wang, Chen; Wang, Shiqiang; Zhang, Guanxin; Dong, Xiaobiao

2017-01-01

By simultaneously exploiting the unique properties of ionic liquids and aggregation-induced emission (AIE) luminogens, as well as photonic structures, a novel customizable sensing system for multi-analytes was developed based on a single AIE-doped poly(ionic liquid) photonic sphere. It was found that due to the extraordinary multiple intermolecular interactions involved in the ionic liquid units, one single sphere could differentially interact with broader classes of analytes, thus generating response patterns with remarkable diversity. Moreover, the optical properties of both the AIE luminogen and photonic structure integrated in the poly(ionic liquid) sphere provide multidimensional signal channels for transducing the involved recognition process in a complementary manner and the acquisition of abundant and sufficient sensing information could be easily achieved on only one sphere sensor element. More importantly, the sensing performance of our poly(ionic liquid) photonic sphere is designable and customizable through a simple ion-exchange reaction and target-oriented multi-analyte sensing can be conveniently realized using a selective receptor species, such as counterions, showing great flexibility and extendibility. The power of our single sphere-based customizable sensing system was exemplified by the successful on-demand detection and discrimination of four multi-analyte challenge systems: all 20 natural amino acids, nine important phosphate derivatives, ten metal ions and three pairs of enantiomers. To further demonstrate the potential of our spheres for real-life application, 20 amino acids in human urine and their 26 unprecedented complex mixtures were also discriminated between by the single sphere-based array. PMID:28989662

Breakdown and Limit of Continuum Diffusion Velocity for Binary Gas Mixtures from Direct Simulation

NASA Astrophysics Data System (ADS)

Martin, Robert Scott; Najmabadi, Farrokh

2011-05-01

This work investigates the breakdown of the continuum relations for diffusion velocity in inert binary gas mixtures. Values of the relative diffusion velocities for components of a gas mixture may be calculated using of Chapman-Enskog theory and occur not only due to concentration gradients, but also pressure and temperature gradients in the flow as described by Hirschfelder. Because Chapman-Enskog theory employs a linear perturbation around equilibrium, it is expected to break down when the velocity distribution deviates significantly from equilibrium. This breakdown of the overall flow has long been an area of interest in rarefied gas dynamics. By comparing the continuum values to results from Bird's DS2V Monte Carlo code, we propose a new limit on the continuum approach specific to binary gases. To remove the confounding influence of an inconsistent molecular model, we also present the application of the variable hard sphere (VSS) model used in DS2V to the continuum diffusion velocity calculation. Fitting sample asymptotic curves to the breakdown, a limit, Vmax, that is a fraction of an analytically derived limit resulting from the kinetic temperature of the mixture is proposed. With an expected deviation of only 2% between the physical values and continuum calculations within ±Vmax/4, we suggest this as a conservative estimate on the range of applicability for the continuum theory.

Generalized concentration addition: a method for examining mixtures containing partial agonists.

PubMed

Howard, Gregory J; Webster, Thomas F

2009-08-07

Environmentally relevant toxic exposures often consist of simultaneous exposure to multiple agents. Methods to predict the expected outcome of such combinations are critical both to risk assessment and to an accurate judgment of whether combinations are synergistic or antagonistic. Concentration addition (CA) has commonly been used to assess the presence of synergy or antagonism in combinations of similarly acting chemicals, and to predict effects of combinations of such agents. CA has the advantage of clear graphical interpretation: Curves of constant joint effect (isoboles) must be negatively sloped straight lines if the mixture is concentration additive. However, CA cannot be directly used to assess combinations that include partial agonists, although such agents are of considerable interest. Here, we propose a natural extension of CA to a functional form that may be applied to mixtures including full agonists and partial agonists. This extended definition, for which we suggest the term "generalized concentration addition," encompasses linear isoboles with slopes of any sign. We apply this approach to the simple example of agents with dose-response relationships described by Hill functions with slope parameter n=1. The resulting isoboles are in all cases linear, with negative, zero and positive slopes. Using simple mechanistic models of ligand-receptor systems, we show that the same isobole pattern and joint effects are generated by modeled combinations of full and partial agonists. Special cases include combinations of two full agonists and a full agonist plus a competitive antagonist.

THE COMBINED CARCINOGENIC RISK FOR EXPOSURE TO MIXTURES OF DRINKING WATER DISINFECTION BY-PRODUCTS MAY BE LESS THAN ADDITIVE

EPA Science Inventory

The Combined Carcinogenic Risk for Exposure to Mixtures of Drinking Water Disinfection By-Products May be Less Than Additive

Risk assessment methods for chemical mixtures in drinking water are not well defined. Current default risk assessments for chemical mixtures assume...

Mesoporous carbon spheres with controlled porosity for high-performance lithium-sulfur batteries

NASA Astrophysics Data System (ADS)

Wang, Dexian; Fu, Aiping; Li, Hongliang; Wang, Yiqian; Guo, Peizhi; Liu, Jingquan; Zhao, Xiu Song

2015-07-01

Mesoporous carbon (MC) spheres with hierarchical pores, controlled pore volume and high specific surface areas have been prepared by a mass-producible spray drying assisted template method using sodium alginate as carbon precursor and commercial colloidal silica particles as hard template. The resulting MC spheres, possessing hierarchical pores in the range of 3-30 nm, are employed as conductive matrices for the preparation of cathode materials for lithium-sulfur batteries. A high pressure induced one-step impregnation of elemental sulfur into the pore of the MC spheres has been exploited. The electrochemical performances of sulfur-impregnated MC spheres (S-MC) derived from MC spheres with different pore volume and specific surface area but with the same sulfur loading ratio of 60 wt% (S-MC-X-60) have been investigated in details. The S-MC-4-60 composite cathode material displayed a high initial discharge capacity of 1388 mAhg-1 and a good cycling stability of 857 mAhg-1 after 100 cycles at 0.2C, and shows also excellent rate capability of 864 mAhg-1 at 2C. More importantly, the sulfur loading content in MC-4 spheres can reach as high as 80%, and it still can deliver a capacity of 569 mAhg-1 after 100 cycles at 0.2C.

Molecular dynamics simulation of a piston driven shock wave in a hard sphere gas. Final Contractor ReportPh.D. Thesis

NASA Technical Reports Server (NTRS)

Woo, Myeung-Jouh; Greber, Isaac

1995-01-01

Molecular dynamics simulation is used to study the piston driven shock wave at Mach 1.5, 3, and 10. A shock tube, whose shape is a circular cylinder, is filled with hard sphere molecules having a Maxwellian thermal velocity distribution and zero mean velocity. The piston moves and a shock wave is generated. All collisions are specular, including those between the molecules and the computational boundaries, so that the shock development is entirely causal, with no imposed statistics. The structure of the generated shock is examined in detail, and the wave speed; profiles of density, velocity, and temperature; and shock thickness are determined. The results are compared with published results of other methods, especially the direct simulation Monte-Carlo method. Property profiles are similar to those generated by direct simulation Monte-Carlo method. The shock wave thicknesses are smaller than the direct simulation Monte-Carlo results, but larger than those of the other methods. Simulation of a shock wave, which is one-dimensional, is a severe test of the molecular dynamics method, which is always three-dimensional. A major challenge of the thesis is to examine the capability of the molecular dynamics methods by choosing a difficult task.

Thermal Signature Measurements for Ammonium Nitrate/Fuel Mixtures by Laser Heating.

PubMed

Nazarian, Ashot; Presser, Cary

2016-01-10

Measurements were carried out to obtain thermal signatures of several ammonium nitrate/fuel (ANF) mixtures, using a laser-heating technique referred to as the laser-driven thermal reactor (LDTR). The mixtures were ammonium nitrate (AN)/kerosene, AN/ethylene glycol, AN/paraffin wax, AN/petroleum jelly, AN/confectioner's sugar, AN/cellulose (tissue paper), nitromethane/cellulose, nitrobenzene/cellulose, AN/cellulose/nitromethane, AN/cellulose/nitrobenzene. These mixtures were also compared with AN/nitromethane and AN/diesel fuel oil, obtained from an earlier investigation. Thermograms for the mixtures, as well as individual constituents, were compared to better understand how the sample thermal signature changes with mixture composition. This is the first step in development of a thermal-signature database, to be used along with other signature databases, to improve identification of energetic substances of unknown composition. The results indicated that each individual thermal signature was associated unambiguously with a particular mixture composition. The signature features of a particular mixture were shaped by the individual constituent signatures. It was also uncovered that the baseline signature was modified after an experiment due to coating of unreacted residue on the substrate surface and a change in the reactor sphere oxide layer. Thus, care was required to pre-oxidize the sphere prior to an experiment. A minimum sample mass (which was dependent on composition) was required to detect the signature characteristics. Increased laser power served to magnify signal strength while preserving the signature features. For the mixtures examined, the thermal response of each ANF mixture was found to be different, which was based on the mixture composition and the thermal behavior of each mixture constituent.

Thermal Signature Measurements for Ammonium Nitrate/Fuel Mixtures by Laser Heating

PubMed Central

Nazarian, Ashot; Presser, Cary

2016-01-01

Measurements were carried out to obtain thermal signatures of several ammonium nitrate/fuel (ANF) mixtures, using a laser-heating technique referred to as the laser-driven thermal reactor (LDTR). The mixtures were ammonium nitrate (AN)/kerosene, AN/ethylene glycol, AN/paraffin wax, AN/petroleum jelly, AN/confectioner’s sugar, AN/cellulose (tissue paper), nitromethane/cellulose, nitrobenzene/cellulose, AN/cellulose/nitromethane, AN/cellulose/nitrobenzene. These mixtures were also compared with AN/nitromethane and AN/diesel fuel oil, obtained from an earlier investigation. Thermograms for the mixtures, as well as individual constituents, were compared to better understand how the sample thermal signature changes with mixture composition. This is the first step in development of a thermal-signature database, to be used along with other signature databases, to improve identification of energetic substances of unknown composition. The results indicated that each individual thermal signature was associated unambiguously with a particular mixture composition. The signature features of a particular mixture were shaped by the individual constituent signatures. It was also uncovered that the baseline signature was modified after an experiment due to coating of unreacted residue on the substrate surface and a change in the reactor sphere oxide layer. Thus, care was required to pre-oxidize the sphere prior to an experiment. A minimum sample mass (which was dependent on composition) was required to detect the signature characteristics. Increased laser power served to magnify signal strength while preserving the signature features. For the mixtures examined, the thermal response of each ANF mixture was found to be different, which was based on the mixture composition and the thermal behavior of each mixture constituent. PMID:26955190

High-quality poly-dispersed mixtures applied in additive 3D technologies.

NASA Astrophysics Data System (ADS)

Gerasimov, M. D.; Brazhnik, Yu V.; Gorshkov, P. S.; Latyshev, S. S.

2018-03-01

The paper describes the new mixer design to obtain high-quality poly-dispersed powders applied in additive 3D technologies. It also considers a new mixing principle of dry powder particles ensuring the distribution of such particles in the total volume, which is close to ideal. The paper presents the mathematical model of mixer operation providing for the quality assessment of the ready mixtures. Besides, it demonstrates experimental results and obtained rational values of mixer process parameters.

Concentration addition and independent action model: Which is better in predicting the toxicity for metal mixtures on zebrafish larvae.

PubMed

Gao, Yongfei; Feng, Jianfeng; Kang, Lili; Xu, Xin; Zhu, Lin

2018-01-01

The joint toxicity of chemical mixtures has emerged as a popular topic, particularly on the additive and potential synergistic actions of environmental mixtures. We investigated the 24h toxicity of Cu-Zn, Cu-Cd, and Cu-Pb and 96h toxicity of Cd-Pb binary mixtures on the survival of zebrafish larvae. Joint toxicity was predicted and compared using the concentration addition (CA) and independent action (IA) models with different assumptions in the toxic action mode in toxicodynamic processes through single and binary metal mixture tests. Results showed that the CA and IA models presented varying predictive abilities for different metal combinations. For the Cu-Cd and Cd-Pb mixtures, the CA model simulated the observed survival rates better than the IA model. By contrast, the IA model simulated the observed survival rates better than the CA model for the Cu-Zn and Cu-Pb mixtures. These findings revealed that the toxic action mode may depend on the combinations and concentrations of tested metal mixtures. Statistical analysis of the antagonistic or synergistic interactions indicated that synergistic interactions were observed for the Cu-Cd and Cu-Pb mixtures, non-interactions were observed for the Cd-Pb mixtures, and slight antagonistic interactions for the Cu-Zn mixtures. These results illustrated that the CA and IA models are consistent in specifying the interaction patterns of binary metal mixtures. Copyright © 2017 Elsevier B.V. All rights reserved.

A Concentration Addition Model to Assess Activation of the Pregnane X Receptor (PXR) by Pesticide Mixtures Found in the French Diet

PubMed Central

de Sousa, Georges; Nawaz, Ahmad; Cravedi, Jean-Pierre; Rahmani, Roger

2014-01-01

French consumers are exposed to mixtures of pesticide residues in part through food consumption. As a xenosensor, the pregnane X receptor (hPXR) is activated by numerous pesticides, the combined effect of which is currently unknown. We examined the activation of hPXR by seven pesticide mixtures most likely found in the French diet and their individual components. The mixture's effect was estimated using the concentration addition (CA) model. PXR transactivation was measured by monitoring luciferase activity in hPXR/HepG2 cells and CYP3A4 expression in human hepatocytes. The three mixtures with the highest potency were evaluated using the CA model, at equimolar concentrations and at their relative proportion in the diet. The seven mixtures significantly activated hPXR and induced the expression of CYP3A4 in human hepatocytes. Of the 14 pesticides which constitute the three most active mixtures, four were found to be strong hPXR agonists, four medium, and six weak. Depending on the mixture and pesticide proportions, additive, greater than additive or less than additive effects between compounds were demonstrated. Predictions of the combined effects were obtained with both real-life and equimolar proportions at low concentrations. Pesticides act mostly additively to activate hPXR, when present in a mixture. Modulation of hPXR activation and its target genes induction may represent a risk factor contributing to exacerbate the physiological response of the hPXR signaling pathways and to explain some adverse effects in humans. PMID:25028461

21 CFR 73.1001 - Diluents in color additive mixtures for drug use exempt from certification.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 1 2012-04-01 2012-04-01 false Diluents in color additive mixtures for drug use exempt from certification. 73.1001 Section 73.1001 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Drugs...

21 CFR 73.1001 - Diluents in color additive mixtures for drug use exempt from certification.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 1 2014-04-01 2014-04-01 false Diluents in color additive mixtures for drug use exempt from certification. 73.1001 Section 73.1001 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Drugs...

21 CFR 73.1001 - Diluents in color additive mixtures for drug use exempt from certification.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 1 2010-04-01 2010-04-01 false Diluents in color additive mixtures for drug use exempt from certification. 73.1001 Section 73.1001 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Drugs...

21 CFR 73.1001 - Diluents in color additive mixtures for drug use exempt from certification.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 1 2013-04-01 2013-04-01 false Diluents in color additive mixtures for drug use exempt from certification. 73.1001 Section 73.1001 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Drugs...

MIXTURES OF THYROID DISRUPTING CHEMICALS: TESTING ADDITIVITY OF HEPATIC INDUCERS AND THYROID PEROXIDASE INHIBITORS.

EPA Science Inventory

Humans are exposed to chemical mixtures via diet, occupation, and the environment. Previous data demonstrated that low doses of polycyclic halogenated aromatic hydrocarbons (PHAHs) acting through similar mechanisms result in an additive reduction of thyroxine (T4). If xenobioti...

SPHERES HALO

NASA Image and Video Library

2017-06-23

iss052e006482 (6/23/2017) --- Astronaut Peggy Whitson is photographed during a test session of the Synchronized Position Hold, Engage, Reorient, Experimental Satellites (SPHERES) Halo investigation in the Kibo module. The SPHERES Halo investigation studies the possibility of launching several separate components and then attaching them once they are in space. The investigation upgrades the International Space Station’s fleet of SPHERES to enable each SPHERE to communicate with six external objects at the same time, testing new control and remote assembly methods.

MODEL OF ADDITIVE EFFECTS OF MIXTURES OF NARCOTIC CHEMICALS

EPA Science Inventory

Biological effects data with single chemicals are far more abundant than with mixtures. et, environmental exposures to chemical mixtures, for example near hazardous waste sites or nonpoint sources, are very common and using test data from single chemicals to approximate effects o...

Non-Gaussian effects, space-time decoupling, and mobility bifurcation in glassy hard-sphere fluids and suspensions.

PubMed

Saltzman, Erica J; Schweizer, Kenneth S

2006-12-01

Brownian trajectory simulation methods are employed to fully establish the non-Gaussian fluctuation effects predicted by our nonlinear Langevin equation theory of single particle activated dynamics in glassy hard-sphere fluids. The consequences of stochastic mobility fluctuations associated with the space-time complexities of the transient localization and barrier hopping processes have been determined. The incoherent dynamic structure factor was computed for a range of wave vectors and becomes of an increasingly non-Gaussian form for volume fractions beyond the (naive) ideal mode coupling theory (MCT) transition. The non-Gaussian parameter (NGP) amplitude increases markedly with volume fraction and is well described by a power law in the maximum restoring force of the nonequilibrium free energy profile. The time scale associated with the NGP peak becomes much smaller than the alpha relaxation time for systems characterized by significant entropic barriers. An alternate non-Gaussian parameter that probes the long time alpha relaxation process displays a different shape, peak intensity, and time scale of its maximum. However, a strong correspondence between the classic and alternate NGP amplitudes is predicted which suggests a deep connection between the early and final stages of cage escape. Strong space-time decoupling emerges at high volume fractions as indicated by a nondiffusive wave vector dependence of the relaxation time and growth of the translation-relaxation decoupling parameter. Displacement distributions exhibit non-Gaussian behavior at intermediate times, evolving into a strongly bimodal form with slow and fast subpopulations at high volume fractions. Qualitative and semiquantitative comparisons of the theoretical results with colloid experiments, ideal MCT, and multiple simulation studies are presented.

A computational investigation of the thermodynamics and structure in colloid and polymer mixtures

NASA Astrophysics Data System (ADS)

Mahynski, Nathan Alexander

In this dissertation I use computational tools to study the structure and thermodynamics of colloid-polymer mixtures. I show that fluid-fluid phase separation in mixtures of colloids and linear polymers cannot be universally reduced using polymer-based scaling principles since these assume the binodals exist in a single scaling regime, whereas accurate simulations clearly demonstrate otherwise. I show that rethinking these solutions in terms of multiple length scales is necessary to properly explain the thermodynamic stability and structure of these fluid phases, and produce phase diagrams in nearly quantitative agreement with experimental results. I then extend this work to encompass more geometrically complex "star" polymers revealing how the phase behavior for many of these binary mixtures may be mapped onto that of mixtures containing only linear polymers. I further consider the depletion-driven crystallization of athermal colloidal hard spheres induced by polymers. I demonstrate how the partitioning of a finite amount of polymer into the colloidal crystal phase implies that the polymer's architecture can be tailored to interact with the internal void structure of different crystal polymorphs uniquely, thus providing a direct route to thermodynamically stabilizing one arbitrarily chosen structure over another, e.g., the hexagonal close-packed crystal over the face-centered cubic. I then begin to generalize this result by considering the consequences of thermal interactions and complex polymer architectures. These principles lay the groundwork for intelligently engineering co-solute additives in crystallizing colloidal suspensions that can be used to thermodynamically isolate single crystal morphologies. Finally, I examine the competition between self-assembly and phase separation in polymer-grafted nanoparticle systems by comparing and contrasting the validity of two different models for grafted nanoparticles: "nanoparticle amphiphiles" versus "patchy particles

Pool boiling from rotating and stationary spheres in liquid nitrogen

NASA Technical Reports Server (NTRS)

Cuan, Winston M.; Schwartz, Sidney H.

1988-01-01

Results are presented for a preliminary experiment involving saturated pool boiling at 1 atm from rotating 2 and 3 in. diameter spheres which were immersed in liquid nitrogen (LN2). Additional results are presented for a stationary, 2 inch diameter sphere, quenched in LN2, which were obtained utilizing a more versatile and complete experimental apparatus that will eventually be used for additional rotating sphere experiments. The speed for the rotational tests was varied from 0 to 10,000 rpm. The stationary experiments parametrically varied pressure and subcooling levels from 0 to 600 psig and from 0 to 50 F, respectively. During the rotational tests, a high speed photographic analysis was undertaken to measure the thickness of the vapor film surrounding the sphere. The average Nusselt number over the cooling period was plotted against the rotational Reynolds number. Stationary sphere results included local boiling heat transfer coefficients at different latitudinal locations, for various pressure and subcooling levels.

The single scattering properties of the aerosol particles as aggregated spheres

NASA Astrophysics Data System (ADS)

Wu, Y.; Gu, X.; Cheng, T.; Xie, D.; Yu, T.; Chen, H.; Guo, J.

2012-08-01

The light scattering and absorption properties of anthropogenic aerosol particles such as soot aggregates are complicated in the temporal and spatial distribution, which introduce uncertainty of radiative forcing on global climate change. In order to study the single scattering properties of anthorpogenic aerosol particles, the structures of these aerosols such as soot paticles and soot-containing mixtures with the sulfate or organic matter, are simulated using the parallel diffusion limited aggregation algorithm (DLA) based on the transmission electron microscope images (TEM). Then, the single scattering properties of randomly oriented aerosols, such as scattering matrix, single scattering albedo (SSA), and asymmetry parameter (AP), are computed using the superposition T-matrix method. The comparisons of the single scattering properties of these specific types of clusters with different morphological and chemical factors such as fractal parameters, aspect ratio, monomer radius, mixture mode and refractive index, indicate that these different impact factors can respectively generate the significant influences on the single scattering properties of these aerosols. The results show that aspect ratio of circumscribed shape has relatively small effect on single scattering properties, for both differences of SSA and AP are less than 0.1. However, mixture modes of soot clusters with larger sulfate particles have remarkably important effects on the scattering and absorption properties of aggregated spheres, and SSA of those soot-containing mixtures are increased in proportion to the ratio of larger weakly absorbing attachments. Therefore, these complex aerosols come from man made pollution cannot be neglected in the aerosol retrievals. The study of the single scattering properties on these kinds of aggregated spheres is important and helpful in remote sensing observations and atmospheric radiation balance computations.

DETERMINING A ROBUST D-OPTIMAL DESIGN FOR TESTING FOR DEPARTURE FROM ADDITIVITY IN A MIXTURE OF FOUR PFAAS

EPA Science Inventory

Our objective was to determine an optimal experimental design for a mixture of perfluoroalkyl acids (PFAAs) that is robust to the assumption of additivity. Of particular focus to this research project is whether an environmentally relevant mixture of four PFAAs with long half-liv...

Spheres of discharge of springs

NASA Astrophysics Data System (ADS)

Springer, Abraham E.; Stevens, Lawrence E.

2009-02-01

Although springs have been recognized as important, rare, and globally threatened ecosystems, there is as yet no consistent and comprehensive classification system or common lexicon for springs. In this paper, 12 spheres of discharge of springs are defined, sketched, displayed with photographs, and described relative to their hydrogeology of occurrence, and the microhabitats and ecosystems they support. A few of the spheres of discharge have been previously recognized and used by hydrogeologists for over 80 years, but others have only recently been defined geomorphologically. A comparison of these spheres of discharge to classification systems for wetlands, groundwater dependent ecosystems, karst hydrogeology, running waters, and other systems is provided. With a common lexicon for springs, hydrogeologists can provide more consistent guidance for springs ecosystem conservation, management, and restoration. As additional comprehensive inventories of the physical, biological, and cultural characteristics are conducted and analyzed, it will eventually be possible to associate spheres of discharge with discrete vegetation and aquatic invertebrate assemblages, and better understand the habitat requirements of rare or unique springs species. Given the elevated productivity and biodiversity of springs, and their highly threatened status, identification of geomorphic similarities among spring types is essential for conservation of these important ecosystems.

40 CFR 716.105 - Additions of substances and mixtures to which this subpart applies.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Additions of substances and mixtures to which this subpart applies. 716.105 Section 716.105 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT HEALTH AND SAFETY DATA REPORTING Specific Chemical...

40 CFR 716.105 - Additions of substances and mixtures to which this subpart applies.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Additions of substances and mixtures to which this subpart applies. 716.105 Section 716.105 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT HEALTH AND SAFETY DATA REPORTING Specific Chemical...

40 CFR 716.105 - Additions of substances and mixtures to which this subpart applies.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Additions of substances and mixtures to which this subpart applies. 716.105 Section 716.105 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT HEALTH AND SAFETY DATA REPORTING Specific Chemical...

40 CFR 716.105 - Additions of substances and mixtures to which this subpart applies.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Additions of substances and mixtures to which this subpart applies. 716.105 Section 716.105 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT HEALTH AND SAFETY DATA REPORTING Specific Chemical...

40 CFR 716.105 - Additions of substances and mixtures to which this subpart applies.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Additions of substances and mixtures to which this subpart applies. 716.105 Section 716.105 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT HEALTH AND SAFETY DATA REPORTING Specific Chemical...

Structure of finite sphere packings via exact enumeration: Implications for colloidal crystal nucleation

NASA Astrophysics Data System (ADS)

Hoy, Robert S.; Harwayne-Gidansky, Jared; O'Hern, Corey S.

2012-05-01

We analyze the geometric structure and mechanical stability of a complete set of isostatic and hyperstatic sphere packings obtained via exact enumeration. The number of nonisomorphic isostatic packings grows exponentially with the number of spheres N, and their diversity of structure and symmetry increases with increasing N and decreases with increasing hyperstaticity H≡Nc-NISO, where Nc is the number of pair contacts and NISO=3N-6. Maximally contacting packings are in general neither the densest nor the most symmetric. Analyses of local structure show that the fraction f of nuclei with order compatible with the bulk (rhcp) crystal decreases sharply with increasing N due to a high propensity for stacking faults, five- and near-fivefold symmetric structures, and other motifs that preclude rhcp order. While f increases with increasing H, a significant fraction of hyperstatic nuclei for N as small as 11 retain non-rhcp structure. Classical theories of nucleation that consider only spherical nuclei, or only nuclei with the same ordering as the bulk crystal, cannot capture such effects. Our results provide an explanation for the failure of classical nucleation theory for hard-sphere systems of N≲10 particles; we argue that in this size regime, it is essential to consider nuclei of unconstrained geometry. Our results are also applicable to understanding kinetic arrest and jamming in systems that interact via hard-core-like repulsive and short-ranged attractive interactions.

Percolation of disordered jammed sphere packings

NASA Astrophysics Data System (ADS)

Ziff, Robert M.; Torquato, Salvatore

2017-02-01

We determine the site and bond percolation thresholds for a system of disordered jammed sphere packings in the maximally random jammed state, generated by the Torquato-Jiao algorithm. For the site threshold, which gives the fraction of conducting versus non-conducting spheres necessary for percolation, we find {{p}\\text{c}}=0.3116(3) , consistent with the 1979 value of Powell 0.310(5) and identical within errors to the threshold for the simple-cubic lattice, 0.311 608, which shares the same average coordination number of 6. In terms of the volume fraction ϕ, the threshold corresponds to a critical value {φ\\text{c}}=0.199 . For the bond threshold, which apparently was not measured before, we find {{p}\\text{c}}=0.2424(3) . To find these thresholds, we considered two shape-dependent universal ratios involving the size of the largest cluster, fluctuations in that size, and the second moment of the size distribution; we confirmed the ratios’ universality by also studying the simple-cubic lattice with a similar cubic boundary. The results are applicable to many problems including conductivity in random mixtures, glass formation, and drug loading in pharmaceutical tablets.

Positional ordering of hard adsorbate particles in tubular nanopores

NASA Astrophysics Data System (ADS)

Gurin, Péter; Varga, Szabolcs; Martínez-Ratón, Yuri; Velasco, Enrique

2018-05-01

The phase behavior and structural properties of a monolayer of hard particles is examined in such a confinement where the adsorbed particles are constrained to the surface of a narrow hard cylindrical pore. The diameter of the pore is chosen such that only first- and second-neighbor interactions occur between the hard particles. The transfer operator method of [Percus and Zhang, Mol. Phys. 69, 347 (1990), 10.1080/00268979000100241] is reformulated to obtain information about the structure of the monolayer. We have found that a true phase transition is not possible in the examined range of pore diameters. The monolayer of hard spheres undergoes a structural change from fluidlike order to a zigzaglike solid one with increasing surface density. The case of hard cylinders is different in the sense that a layering takes place continuously between a low-density one-row and a high-density two-row monolayer. Our results reveal a clear discrepancy with classical density functional theories, which do not distinguish smecticlike ordering in bulk from that in narrow periodic pores.

Fluids in porous media. IV. Quench effect on chemical potential.

PubMed

Qiao, C Z; Zhao, S L; Liu, H L; Dong, W

2017-06-21

It appears to be a common sense to measure the crowdedness of a fluid system by the densities of the species constituting it. In the present work, we show that this ceases to be valid for confined fluids under some conditions. A quite thorough investigation is made for a hard sphere (HS) fluid adsorbed in a hard sphere matrix (a quench-annealed system) and its corresponding equilibrium binary mixture. When fluid particles are larger than matrix particles, the quench-annealed system can appear much more crowded than its corresponding equilibrium binary mixture, i.e., having a much higher fluid chemical potential, even when the density of each species is strictly the same in both systems, respectively. We believe that the insight gained from this study should be useful for the design of functionalized porous materials.

Surface-enhanced Raman spectroscopy substrate based on Ag-coated self-assembled polystyrene spheres

NASA Astrophysics Data System (ADS)

Mikac, Lara; Ivanda, Mile; Gotić, Marijan; Janicki, Vesna; Zorc, Hrvoje; Janči, Tibor; Vidaček, Sanja

2017-10-01

The silver (Ag) films were deposited on the monodispersed polystyrene spheres that were drop-coated on hydrophilic glass substrates in order to form a self-assembled 2D monolayer. Thus prepared Ag films over polystyrene nanospheres (AgFONs) were used to record the surface-enhanced Raman scattering (SERS) spectra of rhodamine 6G (R6G) and pyridine (λex = 514.5 nm). AgFONs were prepared by depositing 120, 180 and 240 nm thick Ag layer on the 1000 nm polystyrene spheres and 80, 120, 160 and 200 nm thick Ag layer on the 350 nm spheres as well as on their mixture (350 + 1000 nm). The silver was deposited by electron beam evaporation technique. The best enhancement of the Raman signal for both test molecules was obtained using 180 nm Ag film deposited on the 1000 nm spheres and using 80 nm Ag film deposited on the 350 nm polystyrene spheres. The lowest detectable concentrations of R6G and pyridine were 10-9 mol L-1 and 1.2 × 10-3 mol L-1, respectively. This study has shown that AgFONs could be regarded as good and reproducible SERS substrate for analytical detection of various organic molecules.

Template method synthesis of mesoporous carbon spheres and its applications as supercapacitors

PubMed Central

2012-01-01

Mesoporous carbon spheres (MCS) have been fabricated from structured mesoporous silica sphere using chemical vapor deposition (CVD) with ethylene as a carbon feedstock. The mesoporous carbon spheres have a high specific surface area of 666.8 m2/g and good electrochemical properties. The mechanism of formation mesoporous carbon spheres (carbon spheres) is investigated. The important thing is a surfactant hexadecyl trimethyl ammonium bromide (CTAB), which accelerates the process of carbon deposition. An additional advantage of this surfactant is an increase the yield of product. These mesoporous carbon spheres, which have good electrochemical properties is suitable for supercapacitors. PMID:22643113

Template method synthesis of mesoporous carbon spheres and its applications as supercapacitors.

PubMed

Wilgosz, Karolina; Chen, Xuecheng; Kierzek, Krzysztof; Machnikowski, Jacek; Kalenczuk, Ryszard J; Mijowska, Ewa

2012-05-29

Mesoporous carbon spheres (MCS) have been fabricated from structured mesoporous silica sphere using chemical vapor deposition (CVD) with ethylene as a carbon feedstock. The mesoporous carbon spheres have a high specific surface area of 666.8 m2/g and good electrochemical properties. The mechanism of formation mesoporous carbon spheres (carbon spheres) is investigated. The important thing is a surfactant hexadecyl trimethyl ammonium bromide (CTAB), which accelerates the process of carbon deposition. An additional advantage of this surfactant is an increase the yield of product. These mesoporous carbon spheres, which have good electrochemical properties is suitable for supercapacitors.

Template method synthesis of mesoporous carbon spheres and its applications as supercapacitors

NASA Astrophysics Data System (ADS)

Wilgosz, Karolina; Chen, Xuecheng; Kierzek, Krzysztof; Machnikowski, Jacek; Kalenczuk, Ryszard J.; Mijowska, Ewa

2012-05-01

Mesoporous carbon spheres (MCS) have been fabricated from structured mesoporous silica sphere using chemical vapor deposition (CVD) with ethylene as a carbon feedstock. The mesoporous carbon spheres have a high specific surface area of 666.8 m2/g and good electrochemical properties. The mechanism of formation mesoporous carbon spheres (carbon spheres) is investigated. The important thing is a surfactant hexadecyl trimethyl ammonium bromide (CTAB), which accelerates the process of carbon deposition. An additional advantage of this surfactant is an increase the yield of product. These mesoporous carbon spheres, which have good electrochemical properties is suitable for supercapacitors.

Construction of adhesion maps for contacts between a sphere and a half-space: Considering size effects of the sphere.

PubMed

Zhang, Yuyan; Wang, Xiaoli; Li, Hanqing; Yang, Weixu

2015-11-15

Previous adhesion maps, such as the JG (Johnson-Greenwood) and YCG (Yao-Ciavarella-Gao) maps, are used to guide the selection of Bradley, DMT, M-D, JKR and Hertz models. However, when the size of the contact sphere decreases to the small scale, the applicability of JG and YCG maps is limited because the assumptions regarding the contact region profile, interaction between contact bodies and sphere shape in the classical models constituting these two maps are no longer valid. To avoid this limitation, in this paper, a new numerical model considering size effects of the sphere is established first and then introduced into the new adhesion maps together with the YGG (Yao-Guduru-Gao) model and Hertz model. Regimes of these models in the new map under a certain sphere radius are demarcated by the criteria related to the relative force differences and the ratio of contact radius to sphere radius. In addition, the approaches at pull-off, jump-in and jump-out for different Tabor parameters and sphere radii are provided in the new maps. Finally, to make the new maps more feasible, the numerical results of approaches, force and contact radius involved in the maps are formularized by using the piecewise fitting. Copyright © 2015 Elsevier Inc. All rights reserved.

Equation of state and critical point behavior of hard-core double-Yukawa fluids.

PubMed

Montes, J; Robles, M; López de Haro, M

2016-02-28

A theoretical study on the equation of state and the critical point behavior of hard-core double-Yukawa fluids is presented. Thermodynamic perturbation theory, restricted to first order in the inverse temperature and having the hard-sphere fluid as the reference system, is used to derive a relatively simple analytical equation of state of hard-core multi-Yukawa fluids. Using such an equation of state, the compressibility factor and phase behavior of six representative hard-core double-Yukawa fluids are examined and compared with available simulation results. The effect of varying the parameters of the hard-core double-Yukawa intermolecular potential on the location of the critical point is also analyzed using different perspectives. The relevance of this analysis for fluids whose molecules interact with realistic potentials is also pointed out.

The hardness, microstructure, and pitting resistance of austenitic stainless steel Fe25Ni15Cr with the addition of tungsten, niobium, and vanadium

NASA Astrophysics Data System (ADS)

Prifiharni, Siska; Anwar, Moch. Syaiful; Nikitasari, Arini; Mabruri, Efendi

2018-05-01

In this work, the effect of 2% W, 1%Nb, and 1% V addition on the hardness, microstructure, and pitting resistance to austenitic stainless steel Fe25Ni15Cr was investigated. The specimens were prepared in induction melting furnace, followed by homogenizing at 1100°C for 24 h. Then, the specimens were solution treated at 975°C for 2 h followed by water quenching and aging at 725°C for 15 h. The hardness was measured by using Rockwell hardness B, and metallographic observation was conducted using optical microscope and SEM-EDS. The results show that the increament of W, Nb, and V in the austenitic stainless steel Fe25Ni15Crby increased the hardness. The metal carbide precipitation occurred at grain boundaries in niobium free alloy. The addition of Nb in the alloy promotes the Laves phase transformation, and addition of V increase Nb content in the Laves phase. Laves phase formation in alloys containing niobium during aging heat treatments lead to an increase in hardness. Addition of W, Nb, and V also increase pitting resistance of the Fe25Ni15Cr austenitic stainless steel. This can be attributed to an increasing level of niobium in the matrix.

van der Waals-Tonks-type equations of state for hard-hypersphere fluids in four and five dimensions

NASA Astrophysics Data System (ADS)

Wang, Xian-Zhi

2004-04-01

Recently, we developed accurate van der Waals-Tonks-type equations of state for hard-disk and hard-sphere fluids by using the known virial coefficients. In this paper, we derive the van der Waals-Tonks-type equations of state. We further apply these equations of state to hard-hypersphere fluids in four and five dimensions. In the low-density fluid regime, these equations of state are in good agreement with the simulation results and existing equations of state.

Confined Assembly of Hollow Carbon Spheres in Carbonaceous Nanotube: A Spheres-in-Tube Carbon Nanostructure with Hierarchical Porosity for High-Performance Supercapacitor.

PubMed

Chen, Ze; Ye, Sunjie; Evans, Stephen D; Ge, Yuanhang; Zhu, Zhifeng; Tu, Yingfeng; Yang, Xiaoming

2018-05-01

Carbonaceous nanotubes (CTs) represent one of the most popular and effective carbon electrode materials for supercapacitors, but the electrochemistry performance of CTs is largely limited by their relatively low specific surface area, insufficient usage of intratube cavity, low content of heteroatom, and poor porosity. An emerging strategy for circumventing these issues is to design novel porous CT-based nanostructures. Herein, a spheres-in-tube nanostructure with hierarchical porosity is successfully engineered, by encapsulating heteroatom-doping hollow carbon spheres into one carbonaceous nanotube (HCSs@CT). This intriguing nanoarchitecture integrates the merits of large specific surface area, good porosity, and high content of heteroatoms, which synergistically facilitates the transportation and exchange of ions and electrons. Accordingly, the as-prepared HCSs@CTs possess outstanding performances as electrode materials of supercapacitors, including superior capacitance to that of CTs, HCSs, and their mixtures, coupled with excellent cycling life, demonstrating great potential for applications in energy storage. © 2018 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-013914 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronauts Steve Swanson (left), Expedition 40 commander; and Reid Wiseman, flight engineer, conduct test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity.

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-013952 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronaut Reid Wiseman, Expedition 40 flight engineer, enters data in a computer during test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES (out of frame). The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity.

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-014615 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronauts Steve Swanson (top), Expedition 40 commander; and Reid Wiseman, flight engineer, conduct test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity.

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-014147 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronauts Steve Swanson (foreground), Expedition 40 commander; and Reid Wiseman, flight engineer, conduct test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity.

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-014536 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronauts Steve Swanson (left), Expedition 40 commander; and Reid Wiseman, flight engineer, conduct test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity.

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-014444 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronauts Steve Swanson (left), Expedition 40 commander; and Reid Wiseman, flight engineer, conduct test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity.

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-015415 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronauts Steve Swanson, Expedition 40 commander; and Reid Wiseman (partially obscured), flight engineer, conduct test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity.

Metal-PAH mixtures in the aquatic environment: a review of co-toxic mechanisms leading to more-than-additive outcomes.

PubMed

Gauthier, Patrick T; Norwood, Warren P; Prepas, Ellie E; Pyle, Greg G

2014-09-01

Mixtures of metals and polycyclic aromatic hydrocarbons (PAHs) occur ubiquitously in aquatic environments, yet relatively little is known regarding their combined toxicities. Emerging reports investigating the additive mortality in metal-PAH mixtures have indicated that more-than-additive effects are equally as common as strictly-additive effects, raising concern for ecological risk assessment typically based on the summation of individual toxicities. Moreover, the current separation of focus between in vivo and in vitro studies, and fine- and coarse-scale endpoints, creates uncertainty regarding the mechanisms of co-toxicity involved in more-than-additive effects on whole organisms. Drawing from literature on metal and PAH toxicity in bacteria, protozoa, invertebrates, fish, and mammalian models, this review outlines several key mechanistic interactions likely to promote more-than-additive toxicity in metal-PAH mixtures. Namely, the deleterious effects of PAHs on membrane integrity and permeability to metals, the potential for metal-PAH complexation, the inhibitory nature of metals to the detoxification of PAHs via the cytochrome P450 pathway, the inhibitory nature of PAHs towards the detoxification of metals via metallothionein, and the potentiated production of reactive oxygenated species (ROS) in certain metal (e.g. Cu) and PAH (e.g., phenanthrenequinone) mixtures. Moreover, the mutual inhibition of detoxification suggests the possibility of positive feedback among these mechanisms. The individual toxicities and interactive aspects of contaminant transport, detoxification, and the production of ROS are herein discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

Indentation of a rigid sphere into an elastic substrate with surface tension and adhesion

PubMed Central

Hui, Chung-Yuen; Liu, Tianshu; Salez, Thomas; Raphael, Elie; Jagota, Anand

2015-01-01

The surface tension of compliant materials such as gels provides resistance to deformation in addition to and sometimes surpassing that owing to elasticity. This paper studies how surface tension changes the contact mechanics of a small hard sphere indenting a soft elastic substrate. Previous studies have examined the special case where the external load is zero, so contact is driven by adhesion alone. Here, we tackle the much more complicated problem where, in addition to adhesion, deformation is driven by an indentation force. We present an exact solution based on small strain theory. The relation between indentation force (displacement) and contact radius is found to depend on a single dimensionless parameter: ω=σ(μR)−2/3((9π/4)Wad)−1/3, where σ and μ are the surface tension and shear modulus of the substrate, R is the sphere radius and Wad is the interfacial work of adhesion. Our theory reduces to the Johnson–Kendall–Roberts (JKR) theory and Young–Dupre equation in the limits of small and large ω, respectively, and compares well with existing experimental data. Our results show that, although surface tension can significantly affect the indentation force, the magnitude of the pull-off load in the partial wetting liquid-like limit is reduced only by one-third compared with the JKR limit and the pull-off behaviour is completely determined by ω. PMID:25792953

SPHERES Slosh

NASA Image and Video Library

2014-06-18

ISS040-E-014468 (18 June 2014) --- In the International Space Station's Kibo laboratory, NASA astronauts Steve Swanson (left), Expedition 40 commander; and Reid Wiseman, flight engineer, conduct test runs of the SPHERES-Slosh experiment, using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The SPHERES-Slosh investigation uses small robotic satellites on the space station to examine how liquids move around inside containers in microgravity. Russian cosmonaut Maxim Suraev (bottom right), flight engineer, looks on.

Polarization effects on hard target calibration of lidar systems

NASA Technical Reports Server (NTRS)

Kavaya, Michael J.

1987-01-01

The theory of hard target calibration of lidar backscatter data, including laboratory measurements of the pertinent target reflectance parameters, is extended to include the effects of polarization of the transmitted and received laser radiation. The bidirectional reflectance-distribution function model of reflectance is expanded to a 4 x 4 matrix allowing Mueller matrix and Stokes vector calculus to be employed. Target reflectance parameters for calibration of lidar backscatter data are derived for various lidar system polarization configurations from integrating sphere and monostatic reflectometer measurements. It is found that correct modeling of polarization effects is mandatory for accurate calibration of hard target reflectance parameters and, therefore, for accurate calibration of lidar backscatter data.

Prediction of toxicity of zinc and nickel mixtures to Artemia sp. at various salinities: From additivity to antagonism.

PubMed

Damasceno, Évila Pinheiro; de Figuerêdo, Lívia Pitombeira; Pimentel, Marcionília Fernandes; Loureiro, Susana; Costa-Lotufo, Letícia Veras

2017-08-01

Few studies have examined the toxicity of metal mixtures to marine organisms exposed to different salinities. The aim of the present study was to investigate the acute toxicity of zinc and nickel exposures singly and in combination to Artemia sp. under salinities of 10, 17, and 35 psu. The mixture concentrations were determined according to individual toxic units (TUs) to follow a fixed ratio design. Zinc was more toxic than nickel, and both their individual toxicities were higher at lower salinities. These changes in toxicity can be attributed to the Biotic Ligand Model (BLM) rather than to metal speciation. To analyze the mixture effect, the observed data were compared with the expected mixture effects predicted by the concentration addition (CA) model and by deviations for synergistic/antagonistic interactions and dose-level and dose-ratio dependencies. For a salinity of 35 psu, the mixture had no deviations; therefore, the effects were additive. After decreasing the salinity to 17 psu, the toxicity pattern changed to antagonism at low concentrations and synergism at higher equivalent LC 50 levels. For the lowest salinity tested (10 psu), antagonism was observed. The speciations of both metals were similar when in a mixture and when isolated, and changes in toxicity patterns are more related to the organism's physiology than metal speciation. Therefore, besides considering chemical interactions in real-world scenarios, where several chemicals can be present, the influence of abiotic factors, such as salinity, should also be considered. Copyright © 2017 Elsevier Inc. All rights reserved.

Annual Report - Compatibility of ZDDP and ionic liquid anti-wear additives with hard coatings for engine lubrications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qu, Jun; Zhou, Yan; Leonard, Donovan N

The objectives for this considerations described here are to; investigate the compatibility of engine lubricant antiwear (AW) additives, specifically conventional zinc dialkyldithiophosphate (ZDDP) and newly developed ionic liquids (ILs), with selected commercial hard coatings, and provide fundamental understanding to guide future development of engine lubricants.

Chinese Armillary Spheres

NASA Astrophysics Data System (ADS)

Sun, Xiaochun

The armillary sphere was perhaps the most important type of astronomical instrument in ancient China. It was first invented by Luoxia Hong in the first century BC. After Han times, the structure of the armillary sphere became increasingly sophisticated by including more and more rings representing various celestial movements as recognized by the Chinese astronomers. By the eighth century, the Chinese armillary sphere consisted of three concentric sets of rings revolving on the south-north polar axis. The relative position of the rings could be adjusted to reflect the precession of the equinoxes and the regression of the Moon's nodes along the ecliptic. To counterbalance the defect caused by too many rings, Guo Shoujing from the late thirteenth century constructed the Simplified Instruments which reorganized the rings of the armillary sphere into separate instruments for measuring equatorial coordinates and horizontal coordinates. The armillary sphere was still preserved because it was a good illustration of celestial movements. A fifteenth-century replica of Guo Shoujing's armillary sphere still exists today.

Statistical Mechanical Theory of Penetrant Diffusion in Polymer Melts and Glasses

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth

We generalize our force-level, self-consistent nonlinear Langevin equation theory of activated diffusion of a dilute spherical penetrant in hard sphere fluids to predict the long-time diffusivity of molecular penetrants in supercooled polymer liquids and non-aging glasses. Chemical complexity is treated using an a priori mapping to a temperature-dependent hard sphere mixture model where polymers are disconnected into effective spheres based on the Kuhn length as the relevant coarse graining scale. A key parameter for mobility is the penetrant to polymer segment diameter ratio, R. Our calculations agree well with experimental measurements for a wide range of temperatures, penetrant sizes (from gas molecules with R ~0.3 to aromatic molecules with R ~1) and diverse amorphous polymers, over 10 decades variation of penetrant diffusivity. Structural parameter transferability is good. We have also formulated a theory at finite penetrant loading for the coupled penetrant-polymer dynamics in chemically (nearly) matched mixtures (e.g., toluene-polystyrene) which captures well the increase of penetrant diffusivity and decrease of polymer matrix vitrification temperature with increasing loading.

Hard Constraints in Optimization Under Uncertainty

NASA Technical Reports Server (NTRS)

Crespo, Luis G.; Giesy, Daniel P.; Kenny, Sean P.

2008-01-01

This paper proposes a methodology for the analysis and design of systems subject to parametric uncertainty where design requirements are specified via hard inequality constraints. Hard constraints are those that must be satisfied for all parameter realizations within a given uncertainty model. Uncertainty models given by norm-bounded perturbations from a nominal parameter value, i.e., hyper-spheres, and by sets of independently bounded uncertain variables, i.e., hyper-rectangles, are the focus of this paper. These models, which are also quite practical, allow for a rigorous mathematical treatment within the proposed framework. Hard constraint feasibility is determined by sizing the largest uncertainty set for which the design requirements are satisfied. Analytically verifiable assessments of robustness are attained by comparing this set with the actual uncertainty model. Strategies that enable the comparison of the robustness characteristics of competing design alternatives, the description and approximation of the robust design space, and the systematic search for designs with improved robustness are also proposed. Since the problem formulation is generic and the tools derived only require standard optimization algorithms for their implementation, this methodology is applicable to a broad range of engineering problems.

Sphere based fluid systems

NASA Technical Reports Server (NTRS)

Elleman, Daniel D. (Inventor); Wang, Taylor G. (Inventor)

1989-01-01

Systems are described for using multiple closely-packed spheres. In one system for passing fluid, a multiplicity of spheres lie within a container, with all of the spheres having the same outside diameter and with the spheres being closely nested in one another to create multiple interstitial passages of a known size and configuration and smooth walls. The container has an inlet and outlet for passing fluid through the interstitial passages formed between the nested spheres. The small interstitial passages can be used to filter out material, especially biological material such as cells in a fluid, where the cells can be easily destroyed if passed across sharp edges. The outer surface of the spheres can contain a material that absorbs a constitutent in the flowing fluid, such as a particular contamination gas, or can contain a catalyst to chemically react the fluid passing therethrough, the use of multiple small spheres assuring a large area of contact of these surfaces of the spheres with the fluid. In a system for storing and releasing a fluid such as hydrogen as a fuel, the spheres can include a hollow shell containing the fluid to be stored, and located within a compressable container that can be compressed to break the shells and release the stored fluid.

SPHERES Slosh Run

NASA Image and Video Library

2014-01-22

ISS038-E-033888 (22 Jan. 2014) --- A new experiment using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES, already on the station, is featured in this image photographed by an Expedition 38 crew member in the International Space Station's Kibo laboratory. For the SPHERES-Slosh experiment, two SPHERES robots are attached to opposite ends of a metal frame holding a plastic tank with green-colored water. The new hardware for the SPHERES-Slosh study was delivered to the station aboard Orbital Sciences' Cygnus cargo craft on Jan. 12.

SPHERES Slosh Run

NASA Image and Video Library

2014-01-22

ISS038-E-033890 (22 Jan. 2014) --- In the International Space Station's Kibo laboratory, NASA astronaut Mike Hopkins, Expedition 38 flight engineer, works with a new experiment using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES, which are already on the station. For the SPHERES-Slosh experiment, two SPHERES robots are attached to opposite ends of a metal frame holding the plastic tank with the green-colored water. The new hardware for the SPHERES-Slosh study was delivered to the station aboard Orbital Sciences' Cygnus cargo craft on Jan. 12.

Chiral Structures of Thermoresponsive Soft Spheres in Hollow Cylinders

NASA Astrophysics Data System (ADS)

Lohr, Matthew A.; Alsayed, Ahmed; Zhang, Zexin; Yodh, Arjun G.

2009-03-01

We experimentally observe the formation of closely packed crystalline structures in hollow cylinders. The structures have varying degrees of chiral order. The systems are created from aqueous suspensions of thermoresponsive N-isopropylacrylamide (NIPA) microgel particles packed in micron-diameter glass capillaries. We categorize these structures according to classifications used by Erickson for tubular packings of hard spheres [1]. By varying the temperature-tunable diameter of these particles, the system's volume fraction is changed, permitting observations of the resilience of these structures and their melting transitions. Melting of these thermal crystalline structures is observed. [1] R. O. Erickson, Science 181 (1973) 705-716.

Study of Unsteady, Sphere-Driven, Shock-Induced Combustion for Application to Hypervelocity Airbreathing Propulsion

NASA Technical Reports Server (NTRS)

Axdahl, Erik; Kumar, Ajay; Wilhite, Alan

2011-01-01

A premixed, shock-induced combustion engine has been proposed in the past as a viable option for operating in the Mach 10 to 15 range in a single stage to orbit vehicle. In this approach, a shock is used to initiate combustion in a premixed fuel/air mixture. Apparent advantages over a conventional scramjet engine include a shorter combustor that, in turn, results in reduced weight and heating loads. There are a number of technical challenges that must be understood and resolved for a practical system: premixing of fuel and air upstream of the combustor without premature combustion, understanding and control of instabilities of the shock-induced combustion front, ability to produce sufficient thrust, and the ability to operate over a range of Mach numbers. This study evaluated the stability of the shock-induced combustion front in a model problem of a sphere traveling in a fuel/air mixture at high Mach numbers. A new, rapid analysis method was developed and applied to study such flows. In this method the axisymmetric, body-centric Navier-Stokes equations were expanded about the stagnation streamline of a sphere using the local similarity hypothesis in order to reduce the axisymmetric equations to a quasi-1D set of equations. These reduced sets of equations were solved in the stagnation region for a number of flow conditions in a premixed, hydrogen/air mixture. Predictions from the quasi-1D analysis showed very similar stable or unstable behavior of the shock-induced combustion front as compared to experimental studies and higher-fidelity computational results. This rapid analysis tool could be used in parametric studies to investigate effects of fuel rich/lean mixtures, non-uniformity in mixing, contaminants in the mixture, and different chemistry models.

Depletion force between two large spheres suspended in a bath of small spheres: onset of the Derjaguin limit.

PubMed

Oettel, M

2004-04-01

We analyze the depletion interaction between two hard colloids in a hard-sphere solvent and pay special attention to the limit of large size ratio between colloids and solvent particles which is governed by the well-known Derjaguin approximation. For separations between the colloids of less than the diameter of the solvent particles (defining the depletion region), the solvent structure between the colloids can be analyzed in terms of an effective two-dimensional gas. Thereby we find that the Derjaguin limit is approached more slowly than previously thought. This analysis is in good agreement with simulation data which are available for a moderate size ratio of 10. Small discrepancies in results from density functional theory (DFT) at this size ratio become amplified for larger size ratios. Therefore we have improved upon previous DFT techniques by imposing test-particle consistency which connects DFT to integral equations. However, the improved results show no convergence towards the Derjaguin limit and thus we conclude that this implementation of DFT together with previous ones which rely on test-particle insertion become unreliable in predicting the force in the depletion region for size ratios larger than 10.

Hot isostatic pressing (HIP) of powder mixtures and composites: Packing, densification, and microstructural effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, E.K.H.; Funkenbusch, P.D.

1993-06-01

Hot isostatic pressing (HIP) of powder mixtures (containing differently sized components) and of composite powders is analyzed. Recent progress, including development of a simple scheme for estimating radial distribution functions, has made modeling of these systems practical. Experimentally, powders containing bimodal or continuous size distributions are observed to hot isostatically press to a higher density tinder identical processing conditions and to show large differences in the densification rate as a function of density when compared with the monosize powders usually assumed for modeling purposes. Modeling correctly predicts these trends and suggests that they can be partially, but not entirely, attributedmore » to initial packing density differences. Modeling also predicts increased deformation in the smaller particles within a mixture. This effect has also been observed experimentally and is associated with microstructural changes, such as preferential recrystallization of small particles. Finally, consolidation of a composite mixture containing hard, but deformable, inclusions has been modeled for comparison with existing experimental data. Modeling results match both the densification and microstructural observations reported experimentally. Densification is retarded due to contacts between the reinforcing particles which support a significant portion of the applied pressure. In addition, partitioning of deformation between soft matrix and hard inclusion powders results in increased deformation of the softer material.« less

Photonic bandgap of inverse opals prepared from core-shell spheres

PubMed Central

2012-01-01

In this study, we synthesized monodispersed polystyrene (PS)-silica core-shell spheres with various shell thicknesses for the fabrication of photonic crystals. The shell thickness of the spheres was controlled by various additions of tetraethyl orthosilicate during the shell growth process. The shrinkage ratio of the inverse opal photonic crystals prepared from the core-shell spheres was significantly reduced from 14.7% to within 3%. We suspected that the improvement resulted from the confinement of silica shell to the contraction of PS space during calcination. Due to the shell effect, the inverse opals prepared from the core-shell spheres have higher filling fraction and larger wavelength of stop band maximum. PMID:22894600

Predicting herbicide mixture effects on multiple algal species using mixture toxicity models.

PubMed

Nagai, Takashi

2017-10-01

The validity of the application of mixture toxicity models, concentration addition and independent action, to a species sensitivity distribution (SSD) for calculation of a multisubstance potentially affected fraction was examined in laboratory experiments. Toxicity assays of herbicide mixtures using 5 species of periphytic algae were conducted. Two mixture experiments were designed: a mixture of 5 herbicides with similar modes of action and a mixture of 5 herbicides with dissimilar modes of action, corresponding to the assumptions of the concentration addition and independent action models, respectively. Experimentally obtained mixture effects on 5 algal species were converted to the fraction of affected (>50% effect on growth rate) species. The predictive ability of the concentration addition and independent action models with direct application to SSD depended on the mode of action of chemicals. That is, prediction was better for the concentration addition model than the independent action model for the mixture of herbicides with similar modes of action. In contrast, prediction was better for the independent action model than the concentration addition model for the mixture of herbicides with dissimilar modes of action. Thus, the concentration addition and independent action models could be applied to SSD in the same manner as for a single-species effect. The present study to validate the application of the concentration addition and independent action models to SSD supports the usefulness of the multisubstance potentially affected fraction as the index of ecological risk. Environ Toxicol Chem 2017;36:2624-2630. © 2017 SETAC. © 2017 SETAC.

An intersecting chord method for minimum circumscribed sphere and maximum inscribed sphere evaluations of sphericity error

NASA Astrophysics Data System (ADS)

Liu, Fei; Xu, Guanghua; Zhang, Qing; Liang, Lin; Liu, Dan

2015-11-01

As one of the Geometrical Product Specifications that are widely applied in industrial manufacturing and measurement, sphericity error can synthetically scale a 3D structure and reflects the machining quality of a spherical workpiece. Following increasing demands in the high motion performance of spherical parts, sphericity error is becoming an indispensable component in the evaluation of form error. However, the evaluation of sphericity error is still considered to be a complex mathematical issue, and the related research studies on the development of available models are lacking. In this paper, an intersecting chord method is first proposed to solve the minimum circumscribed sphere and maximum inscribed sphere evaluations of sphericity error. This new modelling method leverages chord relationships to replace the characteristic points, thereby significantly reducing the computational complexity and improving the computational efficiency. Using the intersecting chords to generate a virtual centre, the reference sphere in two concentric spheres is simplified as a space intersecting structure. The position of the virtual centre on the space intersecting structure is determined by characteristic chords, which may reduce the deviation between the virtual centre and the centre of the reference sphere. In addition,two experiments are used to verify the effectiveness of the proposed method with real datasets from the Cartesian coordinates. The results indicate that the estimated errors are in perfect agreement with those of the published methods. Meanwhile, the computational efficiency is improved. For the evaluation of the sphericity error, the use of high performance computing is a remarkable change.

Hyperuniformity, quasi-long-range correlations, and void-space constraints in maximally random jammed particle packings. I. Polydisperse spheres.

PubMed

Zachary, Chase E; Jiao, Yang; Torquato, Salvatore

2011-05-01

Hyperuniform many-particle distributions possess a local number variance that grows more slowly than the volume of an observation window, implying that the local density is effectively homogeneous beyond a few characteristic length scales. Previous work on maximally random strictly jammed sphere packings in three dimensions has shown that these systems are hyperuniform and possess unusual quasi-long-range pair correlations decaying as r(-4), resulting in anomalous logarithmic growth in the number variance. However, recent work on maximally random jammed sphere packings with a size distribution has suggested that such quasi-long-range correlations and hyperuniformity are not universal among jammed hard-particle systems. In this paper, we show that such systems are indeed hyperuniform with signature quasi-long-range correlations by characterizing the more general local-volume-fraction fluctuations. We argue that the regularity of the void space induced by the constraints of saturation and strict jamming overcomes the local inhomogeneity of the disk centers to induce hyperuniformity in the medium with a linear small-wave-number nonanalytic behavior in the spectral density, resulting in quasi-long-range spatial correlations scaling with r(-(d+1)) in d Euclidean space dimensions. A numerical and analytical analysis of the pore-size distribution for a binary maximally random jammed system in addition to a local characterization of the n-particle loops governing the void space surrounding the inclusions is presented in support of our argument. This paper is the first part of a series of two papers considering the relationships among hyperuniformity, jamming, and regularity of the void space in hard-particle packings.

Numerical simulation of a sphere moving down an incline with identical spheres placed equally apart

USGS Publications Warehouse

Ling, Chi-Hai; Jan, Chyan-Deng; Chen, Cheng-lung; Shen, Hsieh Wen

1992-01-01

This paper describes a numerical study of an elastic sphere moving down an incline with a string of identical spheres placed equally apart. Two momentum equations and a moment equation formulated for the moving sphere are solved numerically for the instantaneous velocity of the moving sphere on an incline with different angles of inclination. Input parameters for numerical simulation include the properties of the sphere (the radius, density, Poison's ratio, and Young's Modulus of elasticity), the coefficient of friction between the spheres, and a damping coefficient of the spheres during collision.

Determination of the combustion behavior for pure components and mixtures using a 20-liter sphere

NASA Astrophysics Data System (ADS)

Mashuga, Chad Victor

1999-11-01

The safest method to prevent fires and explosions of flammable vapors is to prevent the existence of flammable mixtures in the first place. This methodology requires detailed knowledge of the flammability region as a function of the fuel, oxygen, and nitrogen concentrations. A triangular flammability diagram is the most useful tool to display the flammability region, and to determine if a flammable mixture is present during plant operations. An automated apparatus for assessing the flammability region and for determining the potential effect of confined fuel-air explosions is described. Data derived from the apparatus included the limits of combustion, maximum combustion pressure, and the deflagration index, or KG. Accurate measurement of these parameters can be influenced by numerous experimental conditions, including igniter energy, humidity and gas composition. Gas humidity had a substantial effect on the deflagration index, but had little effect on the maximum combustion pressure. Small changes in gas compositions had a greater effect on the deflagration index than the maximum combustion pressure. Both the deflagration indices and the maximum combustion pressure proved insensitive to the range of igniter energies examined. Estimation of flammability limits using a calculated adiabatic flame temperature (CAFT) method is demonstrated. The CAFT model is compared with the extensive experimental data from this work for methane, ethylene and a 50/50 mixture of methane and ethylene. The CAFT model compares well to methane and ethylene throughout the flammability zone when using a 1200K threshold temperature. Deviations between the method and the experimental data occurs in the fuel rich region. For the 50/50 fuel mixture the CAFT deviates only in the fuel rich region---the inclusion of carbonaceous soot as one of the equilibrium products improved the fit. Determination of burning velocities from a spherical flame model utilizing the extensive pressure---time data was

Diagnosis of a Poorly Performing Liquid Hydrogen Bulk Storage Sphere

NASA Technical Reports Server (NTRS)

Krenn, Angela G.

2011-01-01

There are two 850,000 gallon Liquid Hydrogen (LH2) storage spheres used to support the Space Shuttle Program; one residing at Launch Pad A and the other at Launch Pad B. The LH2 Sphere at Pad B has had a high boiloff rate since being brought into service in the 1960's. The daily commodity loss was estimated to be approximately double that of the Pad A sphere, and well above the minimum required by the sphere's specification. Additionally, after being re-painted in the late 1990's a "cold spot" appeared on the outer sphere which resulted in a poor paint bond, and mold formation. Thermography was used to characterize the area, and the boiloff rate was continually evaluated. All evidence suggested that the high boiloff rate was caused by an excessive heat leak into the inner sphere due to an insulation void in the annulus. Pad B was recently taken out of Space Shuttle program service which provided a unique opportunity to diagnose the sphere's poor performance. The sphere was drained and inerted, and then opened from the annular relief device on the top where a series of boroscoping operations were accomplished. Boroscoping revealed a large Perlite insulation void in the region of the sphere where the cold spot was apparent. Perlite was then trucked in and off-loaded into the annular void region until the annulus was full. The sphere has not yet been brought back into service.

Enhanced removal of toxic Cr(VI) in tannery wastewater by photoelectrocatalysis with synthetic TiO2 hollow spheres

NASA Astrophysics Data System (ADS)

Zhao, Yang; Chang, Wenkai; Huang, Zhiding; Feng, Xugen; Ma, Lin; Qi, Xiaoxia; Li, Zenghe

2017-05-01

Owing to the acute toxicity and mobility, the Cr(VI) in tannery wastewater is a huge threat to biological and environmental systems. Herein, an effective photoelectrocatalytic reduction of Cr(VI) was carried out by applying electric field to photocatalysis of as-prepared TiO2 spheres. The synthesis of spherical TiO2 catalytic materials with hollow structure and high surface areas was based on a self-assembly process induced by a mixture of organic acetic acid and ethanol. The possible formation mechanism of TiO2 spheres was proposed and verified by acid concentration-dependent and temperature-dependent experiments. It was found that the reaction rate constant of photoelectrocatalytic reduction of Cr(VI) exhibited an almost 3 fold improvement (0.0362 min-1) as compared to that of photocatalysis (0.0126 min-1). As a result, the mechanism of photoelectrocatalytic reduction of Cr(VI) was described according to the simultaneous determination of Cr(VI), Cr(III) and total Cr in the system. In addition, the effect of pH value and voltage of potential were also discussed. Moreover, this photoelectrocatalysis with TiO2 hollow spheres exhibited excellent activity for reduction of Cr(VI) in actual tannery wastewater produced from three different tanning procedures. These attributes suggest that this photoelectrocatalysis has strong potential applications in the treatment of tannery pollutants.

Theory and computer simulation of hard-core Yukawa mixtures: thermodynamical, structural and phase coexistence properties.

PubMed

Mkanya, Anele; Pellicane, Giuseppe; Pini, Davide; Caccamo, Carlo

2017-09-13

We report extensive calculations, based on the modified hypernetted chain (MHNC) theory, on the hierarchical reference theory (HRT), and on Monte Carlo simulations, of thermodynamical, structural and phase coexistence properties of symmetric binary hard-core Yukawa mixtures (HCYM) with attractive interactions at equal species concentration. The obtained results are throughout compared with those available in the literature for the same systems. It turns out that the MHNC predictions for thermodynamic and structural quantities are quite accurate in comparison with the MC data. The HRT is equally accurate for thermodynamics, and slightly less accurate for structure. Liquid-vapor (LV) and liquid-liquid (LL) consolute coexistence conditions as emerging from simulations, are also highly satisfactorily reproduced by both the MHNC and HRT for relatively long ranged potentials. When the potential range reduces, the MHNC faces problems in determining the LV binodal line; however, the LL consolute line and the critical end point (CEP) temperature and density turn out to be still satisfactorily predicted within this theory. The HRT also predicts with good accuracy the CEP position. The possibility of employing liquid state theories HCYM for the purpose of reliably determining phase equilibria in multicomponent colloidal fluids of current technological interest, is discussed.

Theory and computer simulation of hard-core Yukawa mixtures: thermodynamical, structural and phase coexistence properties

NASA Astrophysics Data System (ADS)

Mkanya, Anele; Pellicane, Giuseppe; Pini, Davide; Caccamo, Carlo

2017-09-01

We report extensive calculations, based on the modified hypernetted chain (MHNC) theory, on the hierarchical reference theory (HRT), and on Monte Carlo simulations, of thermodynamical, structural and phase coexistence properties of symmetric binary hard-core Yukawa mixtures (HCYM) with attractive interactions at equal species concentration. The obtained results are throughout compared with those available in the literature for the same systems. It turns out that the MHNC predictions for thermodynamic and structural quantities are quite accurate in comparison with the MC data. The HRT is equally accurate for thermodynamics, and slightly less accurate for structure. Liquid-vapor (LV) and liquid-liquid (LL) consolute coexistence conditions as emerging from simulations, are also highly satisfactorily reproduced by both the MHNC and HRT for relatively long ranged potentials. When the potential range reduces, the MHNC faces problems in determining the LV binodal line; however, the LL consolute line and the critical end point (CEP) temperature and density turn out to be still satisfactorily predicted within this theory. The HRT also predicts with good accuracy the CEP position. The possibility of employing liquid state theories HCYM for the purpose of reliably determining phase equilibria in multicomponent colloidal fluids of current technological interest, is discussed.

A Comparison between 3D Model Results Using Two Different Collision Schemes: Forward Scattering vs. Hard Sphere Collision

NASA Astrophysics Data System (ADS)

Lee, Y.; Combi, M. R.; Tenishev, V.; Bougher, S. W.; Johnson, R. E.; Tully, C.

2016-12-01

The recent observations of the Martian geomorphology suggest that water has played a critical role in forming the present status of the Martian atmosphere and environment. The inventory of water has been depleted throughout the planet's geologic time via various mechanisms from the surface to the uppermost atmosphere where the Sun-Mars interaction occurs. During the current epoch, dissociative recombination of O2+ is suggested as the main nonthermal mechanism that regulates the escape of atomic O, forming the hot O corona. A nascent hot O atom produced deep in the thermosphere undergoes collisions with the background thermal species, where the particle can lose energy and become thermalized before it reaches the collisionless regime and escape. The major hot O collisions with the background species that contribute to the thermalization of hot O are Ohot-Ocold, Ohot-CO2,cold, Ohot-COcold, and Ohot-N2,cold. In order to describe these collisions, there have been different collisions schemes used by the previous models. One of the most realistic descriptions involves using angular differential cross sections, and the simplest approach is using isotropic collision cross sections. Here, we present a comparison between the 3D model results using two different collision schemes to find equivalent hard sphere collision cross sections that satisfy the effects from using forward scattering cross sections. We adapted the newly calculated angular differential cross sections to the major hot O collisions. The hot O corona is simulated by coupling our Mars application of the 3D Adaptive Mesh Particle Simulator (M-AMPS) [Tenishev et al., 2008, 2013] and the Mars Global Ionosphere-Thermosphere Model (M-GITM) [Bougher et al., 2015].

Dyadic Green's function of an eccentrically stratified sphere.

PubMed

Moneda, Angela P; Chrissoulidis, Dimitrios P

2014-03-01

The electric dyadic Green's function (dGf) of an eccentrically stratified sphere is built by use of the superposition principle, dyadic algebra, and the addition theorem of vector spherical harmonics. The end result of the analytical formulation is a set of linear equations for the unknown vector wave amplitudes of the dGf. The unknowns are calculated by truncation of the infinite sums and matrix inversion. The theory is exact, as no simplifying assumptions are required in any one of the analytical steps leading to the dGf, and it is general in the sense that any number, position, size, and electrical properties can be considered for the layers of the sphere. The point source can be placed outside of or in any lossless part of the sphere. Energy conservation, reciprocity, and other checks verify that the dGf is correct. A numerical application is made to a stratified sphere made of gold and glass, which operates as a lens.

Catalytic hollow spheres

NASA Technical Reports Server (NTRS)

Wang, Taylor G. (Inventor); Elleman, Daniel D. (Inventor); Lee, Mark C. (Inventor); Kendall, Jr., James M. (Inventor)

1989-01-01

The improved, heterogeneous catalysts are in the form of gas-impervious, hollow, thin-walled spheres (10) suitably formed of a shell (12) of metal such as aluminum having a cavity (14) containing a gas at a pressure greater than atmospheric pressure. The wall material may be, itself, catalytic or the catalyst can be coated onto the sphere as a layer (16), suitably platinum or iron, which may be further coated with a layer (18) of activator or promoter. The density of the spheres (30) can be uniformly controlled to a preselected value within .+-.10 percent of the density of the fluid reactant such that the spheres either remain suspended or slowly fall or rise through the liquid reactant.

Catalytic hollow spheres

NASA Technical Reports Server (NTRS)

Wang, Taylor G. (Inventor); Elleman, Daniel D. (Inventor); Lee, Mark C. (Inventor); Kendall, Jr., James M. (Inventor)

1986-01-01

The improved, heterogeneous catalysts are in the form of gas-impervious, hollow, thin-walled spheres (10) suitably formed of a shell (12) of metal such as aluminum having a cavity (14) containing a gas at a pressure greater than atmospheric pressure. The wall material may be, itself, catalytic or the catalyst can be coated onto the sphere as a layer (16), suitably platinum or iron, which may be further coated with a layer (18) of activator or promoter. The density of the spheres (30) can be uniformly controlled to a preselected value within .+-.10 percent of the density of the fluid reactant such that the spheres either remain suspended or slowly fall or rise through the liquid reactant.

Adiabatic compressibility of an immiscible molten NaCl-AgI salt mixture

NASA Astrophysics Data System (ADS)

Stepanov, V. P.; Tkachev, N. K.; Kulik, N. P.; Peshkina, K. G.

2016-08-01

Adiabatic compressibility β of an immiscible 0.5NaCl + 0.5AgI liquid mixture in the immiscibility range is studied experimentally and theoretically using the model of charged hard spheres. The compressibility is calculated by the relationship β = 1/ u 2ρ studied using sound velocity u measured by a pulse method and density ρ determined by hydrostatic weighing. It is shown that the compressibility of the upper phase decreases and that of the lower phase increases when the temperature increases because of the superposition of the effects of the thermal motion of ions and the phase compositions. The temperature dependence of the difference between the compressibilities of the equilibrium phases is described using the empirical equation Δβ = ( T c- T)0.442, which is close to the mean-field theory description. The results of the model calculations adequately reproduce the experimentally observed temperature dependence of the compressibility of the coexisting phases. However, the theoretically predicted critical exponent (1/2) differs from the experimentally determined exponent by 13%. These results are discussed in terms of the nature of chemical bond in silver iodide.

Thermodynamics of Thomas-Fermi screened Coulomb systems

NASA Technical Reports Server (NTRS)

Firey, B.; Ashcroft, N. W.

1977-01-01

We obtain in closed analytic form, estimates for the thermodynamic properties of classical fluids with pair potentials of Yukawa type, with special reference to dense fully ionized plasmas with Thomas-Fermi or Debye-Hueckel screening. We further generalize the hard-sphere perturbative approach used for similarly screened two-component mixtures, and demonstrate phase separation in this simple model of a liquid mixture of metallic helium and hydrogen.

SPHERES National Lab Facility

NASA Technical Reports Server (NTRS)

Benavides, Jose

2014-01-01

SPHERES is a facility of the ISS National Laboratory with three IVA nano-satellites designed and delivered by MIT to research estimation, control, and autonomy algorithms. Since Fall 2010, The SPHERES system is now operationally supported and managed by NASA Ames Research Center (ARC). A SPHERES Program Office was established and is located at NASA Ames Research Center. The SPHERES Program Office coordinates all SPHERES related research and STEM activities on-board the International Space Station (ISS), as well as, current and future payload development. By working aboard ISS under crew supervision, it provides a risk tolerant Test-bed Environment for Distributed Satellite Free-flying Control Algorithms. If anything goes wrong, reset and try again! NASA has made the capability available to other U.S. government agencies, schools, commercial companies and students to expand the pool of ideas for how to test and use these bowling ball-sized droids. For many of the researchers, SPHERES offers the only opportunity to do affordable on-orbit characterization of their technology in the microgravity environment. Future utilization of SPHERES as a facility will grow its capabilities as a platform for science, technology development, and education.

The Effect of Modified Atmosphere Packaging and Addition of Rosemary Extract, Sodium Acetate and Calcium Lactate Mixture on the Quality of Pre-cooked Hamburger Patties during Refrigerated Storage

PubMed Central

Muhlisin; Kang, Sun Moon; Choi, Won Hee; Lee, Keun Taik; Cheong, Sung Hee; Lee, Sung Ki

2013-01-01

The effect of modified atmosphere packaging (MAP; 30% CO2+70% N2 or 100% N2) and an additive mixture (500 ppm rosemary extract, 3,000 ppm sodium acetate and 1,500 ppm calcium lactate) on the quality of pre-cooked hamburger patties during storage at 5°C for 14 d was evaluated. The addition of the additive mixture reduced aerobic and anaerobic bacteria counts in both 30% CO2-MAP (30% CO2+70% N2) and 100% N2-MAP (p<0.05). The 30% CO2-MAP was more effective to suppress the microbial growth than 100% N2-MAP, moreover the 30% CO2-MAP combined with additive mixture resulted in the lowest bacterial counts. The hamburger patties with additive mixture showed lower CIE L* and CIE a*, and higher CIE b* than those with no additive mixture. The 30% CO2-MAP tended to decrease the TBARS during storage regardless of the addition of additives. The use of 30% CO2-MAP in combination with additives mixture was effective for maintaining the quality and extending the shelf-life of pre-cooked hamburger patties. PMID:25049716

Electromagnetic δ -function sphere

NASA Astrophysics Data System (ADS)

Parashar, Prachi; Milton, Kimball A.; Shajesh, K. V.; Brevik, Iver

2017-10-01

We develop a formalism to extend our previous work on the electromagnetic δ -function plates to a spherical surface. The electric (λe) and magnetic (λg) couplings to the surface are through δ -function potentials defining the dielectric permittivity and the diamagnetic permeability, with two anisotropic coupling tensors. The formalism incorporates dispersion. The electromagnetic Green's dyadic breaks up into transverse electric and transverse magnetic parts. We derive the Casimir interaction energy between two concentric δ -function spheres in this formalism and show that it has the correct asymptotic flat-plate limit. We systematically derive expressions for the Casimir self-energy and the total stress on a spherical shell using a δ -function potential, properly regulated by temporal and spatial point splitting, which are different from the conventional temporal point splitting. In the strong-coupling limit, we recover the usual result for the perfectly conducting spherical shell but in addition there is an integrated curvature-squared divergent contribution. For finite coupling, there are additional divergent contributions; in particular, there is a familiar logarithmic divergence occurring in the third order of the uniform asymptotic expansion that renders it impossible to extract a unique finite energy except in the case of an isorefractive sphere, which translates into λg=-λe.

Equivalence between three scattering formulations for ultrasonic wave propagation in particulate mixtures

NASA Astrophysics Data System (ADS)

Challis, R. E.; Tebbutt, J. S.; Holmes, A. K.

1998-12-01

The aim of this paper is to present a unified approach to the calculation of the complex wavenumber for a randomly distributed ensemble of homogeneous isotropic spheres suspended in a homogeneous isotropic continuum. Three classical formulations of the diffraction problem for a compression wave incident on a single particle are reviewed; the first is for liquid particles in a liquid continuum (Epstein and Carhart), the second for solid or liquid particles in a liquid continuum (Allegra and Hawley), and the third for solid particles in a solid continuum (Ying and Truell). Equivalences between these formulations are demonstrated and it is shown that the Allegra and Hawley formulation can be adapted to provide a basis for calculation in all three regimes. The complex wavenumber that results from an ensemble of such scatterers is treated using the formulations of Foldy (simple forward scattering), Waterman and Truell, and Lloyd and Berry (multiple scattering). The analysis is extended to provide an approximation for the case of a distribution of particle sizes in the mixture. A number of experimental measurements using a broadband spectrometric technique (reported elsewhere) to obtain the attenuation coefficient and phase velocity as functions of frequency are presented for various mixtures of differing contrasts in physical properties between phases in order to provide a comparison with theory. The materials used were aqueous suspensions of polystyrene spheres, silica spheres, iron spheres, 0022-3727/31/24/012/img1 pigment (AHR), droplets of 1-bromohexadecane, and a suspension of talc particles in a cured epoxy resin.

[Assessment of the effect of selected mixture of food additives on the protein metabolism--model studies].

PubMed

Friedrich, Mariola; Kuchlewska, Magdalena

2012-01-01

Contemporarily, food production without food additives is very rare. Increasingly often, however, scientific works report on adverse effects of specified, single food additives on the body. Data is, in turn, lacking on the synergistic effect of a mixture of different food additives on body functions and its main metabolic pathways. The objective of this study, an animal model, was to evaluate if and in what way the compound of chosen and most frequently used and consumed food additives, along with the change of diet composition to processed, purified, influence the selected markers of protein metabolism. The animals were divided into four groups, which were fed with compound of feed pellets: group I and II with basic compound, group III and IV with modified compound in which part of the full grain was replaced by isocalorie wheat flour type 500 and saccharose. Animals from groups I and III received tap water, which was standing for some time, to drink. Animals from groups II and IV received solution of chosen additives to food and next they were given water to drink. The amount of given food additives was evaluated by taking into consideration their consumption by people recalculated to 1 kg of their body mass. The experiment spanned for 7 weeks. It was ascertained that the applied additives caused significant changes in total protein concentration and its fractions: albumin, alpha1-globulin, alpha2-globulin, beta-globulin and gamma-globulin in the blood serum of the animals under research, which can indicate and contribute to disclosure of creation of undesirable food reaction, especially when recommended levels of consumption of those additives are being exceeded. The organism response to the applied additives and accompanying it change of diet was essentially connected to sex of the animals. Undesirable character of changes taking place under the influence of applied additives, was observed both in animals fed with basic feed and modified feed with various

An Unusual Rolling-Sphere Phenomenon.

ERIC Educational Resources Information Center

Cromer, Alan

1996-01-01

Discusses the theory behind a study of motion where a hollow plastic sphere racing against a steel sphere in two parallel sections of inclined channeling always reaches the bottom first; once on the floor, however, the steel sphere travels faster, speeding past the plastic sphere when both are about one meter from the base of the track. (JRH)

SPHERES: From Ground Development to Operations on ISS

NASA Technical Reports Server (NTRS)

Katterhagen, A.

2015-01-01

SPHERES (Synchronized Position Hold Engage and Reorient Experimental Satellites) is an internal International Space Station (ISS) Facility that supports multiple investigations for the development of multi-spacecraft and robotic control algorithms. The SPHERES Facility on ISS is managed and operated by the SPHERES National Lab Facility at NASA Ames Research Center (ARC) at Moffett Field California. The SPHERES Facility on ISS consists of three self-contained eight-inch diameter free-floating satellites which perform the various flight algorithms and serve as a platform to support the integration of experimental hardware. To help make science a reality on the ISS, the SPHERES ARC team supports a Guest Scientist Program (GSP). This program allows anyone with new science the possibility to interface with the SPHERES team and hardware. In addition to highlighting the available SPHERES hardware on ISS and on the ground, this presentation will also highlight ground support, facilities, and resources available to guest researchers. Investigations on the ISS evolve through four main phases: Strategic, Tactical, Operations, and Post Operations. The Strategic Phase encompasses early planning beginning with initial contact by the Principle Investigator (PI) and the SPHERES program who may work with the PI to assess what assistance the PI may need. Once the basic parameters are understood, the investigation moves to the Tactical Phase which involves more detailed planning, development, and testing. Depending on the nature of the investigation, the tactical phase may be split into the Lab Tactical Phase or the ISS Tactical Phase due to the difference in requirements for the two destinations. The Operations Phase is when the actual science is performed; this can be either in the lab, or on the ISS. The Post Operations Phase encompasses data analysis and distribution, and generation of summary status and reports. The SPHERES Operations and Engineering teams at ARC is composed of

Assessing the effect, on animal model, of mixture of food additives, on the water balance.

PubMed

Friedrich, Mariola; Kuchlewska, Magdalena

2013-01-01

The purpose of this study was to determine, on the animal model, the effect of modification of diet composition and administration of selected food additives on water balance in the body. The study was conducted with 48 males and 48 females (separately for each sex) of Wistar strain rats divided into four groups. For drinking, the animals from groups I and III were receiving water, whereas the animals from groups II and IV were administered 5 ml of a solution of selected food additives (potassium nitrate - E 252, sodium nitrite - E 250, benzoic acid - E 210, sorbic acid - E 200, and monosodium glutamate - E 621). Doses of the administered food additives were computed taking into account the average intake by men, expressed per body mass unit. Having drunk the solution, the animals were provided water for drinking. The mixture of selected food additives applied in the experiment was found to facilitate water retention in the body both in the case of both male and female rats, and differences observed between the volume of ingested fluids and the volume of excreted urine were statistically significant in the animals fed the basal diet. The type of feed mixture provided to the animals affected the site of water retention - in the case of animals receiving the basal diet analyses demonstrated a significant increase in water content in the liver tissue, whereas in the animals fed the modified diet water was observed to accumulate in the vascular bed. Taking into account the fact of water retention in the vascular bed, the effects of food additives intake may be more adverse in the case of females.

Formation of macromolecules in wheat gluten/starch mixtures during twin-screw extrusion: effect of different additives.

PubMed

Wang, Kaiqiang; Li, Cheng; Wang, Bingzhi; Yang, Wen; Luo, Shuizhong; Zhao, Yanyan; Jiang, Shaotong; Mu, Dongdong; Zheng, Zhi

2017-12-01

Wheat gluten comprises a good quality and inexpensive vegetable protein with an ideal amino acid composition. To expand the potential application of wheat gluten in the food industry, the effect of different additives on the physicochemical and structural properties of wheat gluten/starch mixtures during twin-screw extrusion was investigated. Macromolecules were observed to form in wheat gluten/starch mixtures during twin-screw extrusion, which may be attributed to the formation of new disulfide bonds and non-covalent interactions, as well as Maillard reaction products. Additionally, the water retention capacity and in vitro protein digestibility of all extruded wheat gluten/starch products significantly increased, whereas the nitrogen solubility index and free sulfhydryl group (SH) content decreased, during twin-screw extrusion. Secondary structural analysis showed that α-helices disappeared with the concomitant increase of antiparallel β-sheets, demonstrating the occurrence of protein aggregation. Microstructures suggested that the irregular wheat gluten granular structure was disrupted, with additive addition favoring transformation into a more layered or fibrous structure during twin-screw extrusion. The findings of the present study demonstrate that extrusion might affect the texture and quality of extruded wheat gluten-based foods and suggest that this process might serve as a basis for the high-value application of wheat gluten products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

Emergent structures in reaction-advection-diffusion systems on a sphere.

PubMed

Krause, Andrew L; Burton, Abigail M; Fadai, Nabil T; Van Gorder, Robert A

2018-04-01

We demonstrate unusual effects due to the addition of advection into a two-species reaction-diffusion system on the sphere. We find that advection introduces emergent behavior due to an interplay of the traditional Turing patterning mechanisms with the compact geometry of the sphere. Unidirectional advection within the Turing space of the reaction-diffusion system causes patterns to be generated at one point of the sphere, and transported to the antipodal point where they are destroyed. We illustrate these effects numerically and deduce conditions for Turing instabilities on local projections to understand the mechanisms behind these behaviors. We compare this behavior to planar advection which is shown to only transport patterns across the domain. Analogous transport results seem to hold for the sphere under azimuthal transport or away from the antipodal points in unidirectional flow regimes.

Emergent structures in reaction-advection-diffusion systems on a sphere

NASA Astrophysics Data System (ADS)

Krause, Andrew L.; Burton, Abigail M.; Fadai, Nabil T.; Van Gorder, Robert A.

2018-04-01

We demonstrate unusual effects due to the addition of advection into a two-species reaction-diffusion system on the sphere. We find that advection introduces emergent behavior due to an interplay of the traditional Turing patterning mechanisms with the compact geometry of the sphere. Unidirectional advection within the Turing space of the reaction-diffusion system causes patterns to be generated at one point of the sphere, and transported to the antipodal point where they are destroyed. We illustrate these effects numerically and deduce conditions for Turing instabilities on local projections to understand the mechanisms behind these behaviors. We compare this behavior to planar advection which is shown to only transport patterns across the domain. Analogous transport results seem to hold for the sphere under azimuthal transport or away from the antipodal points in unidirectional flow regimes.

Optical levitation of 10-ng spheres with nano-g acceleration sensitivity

NASA Astrophysics Data System (ADS)

Monteiro, Fernando; Ghosh, Sumita; Fine, Adam Getzels; Moore, David C.

2017-12-01

We demonstrate optical levitation of SiO2 spheres with masses ranging from 0.1 to 30 ng. In high vacuum, we observe that the measured acceleration sensitivity improves for larger masses and obtain a sensitivity of 0.4 ×10-6g /√{Hz } for a 12-ng sphere, more than an order of magnitude better than previously reported for optically levitated masses. In addition, these techniques permit long integration times and a mean acceleration of (-0.7 ±2.4 [stat] ±0.2 [syst] ) ×10-9g is measured in 1.4 ×104 s. Spheres larger than 10 ng are found to lose mass in high vacuum where heating due to absorption of the trapping laser dominates radiative cooling. This absorption constrains the maximum size of spheres that can be levitated and allows a measurement of the absorption of the trapping light for the commercially available spheres tested here. Spheres consisting of material with lower absorption may allow larger objects to be optically levitated in high vacuum.

Heterogeneous organocatalysis at work: functionalization of hollow periodic mesoporous organosilica spheres with MacMillan catalyst.

PubMed

Shi, Jiao Yi; Wang, Chang An; Li, Zhi Jun; Wang, Qiong; Zhang, Yuan; Wang, Wei

2011-05-23

We report a new method for the synthesis of hollow-structured phenylene-bridged periodic mesoporous organosilica (PMO) spheres with a uniform particle size of 100-200 nm using α-Fe(2)O(3) as a hard template. Based on this method, the hollow-structured phenylene PMO could be easily functionalized with MacMillan catalyst (H-PhPMO-Mac) by a co-condensation process and a "click chemistry" post-modification. The synthesized H-PhPMO-Mac catalyst has been found to exhibit high catalytic activity (98% yield, 81% enantiomeric excess (ee) for endo and 81% ee for exo) in asymmetric Diels-Alder reactions with water as solvent. The catalyst could be reused for at least seven runs without a significant loss of catalytic activity. Our results have also indicated that hollow-structured PMO spheres exhibit higher catalytic efficiency than solid (non-hollow) PMO spheres, and that catalysts prepared by the co-condensation process and "click chemistry" post-modification exhibit higher catalytic efficiency than those prepared by a grafting method. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optical rotation of levitated spheres in high vacuum

NASA Astrophysics Data System (ADS)

Monteiro, Fernando; Ghosh, Sumita; van Assendelft, Elizabeth C.; Moore, David C.

2018-05-01

A circularly polarized laser beam is used to levitate and control the rotation of microspheres in high vacuum. At low pressure, rotation frequencies as high as 6 MHz are observed for birefringent vaterite spheres, limited by centrifugal stresses. Due to the extremely low damping in high vacuum, the controlled optical rotation of amorphous SiO2 spheres is also observed at rates above several MHz. At 10-7 mbar, a damping time of 6 ×104 s is measured for a 10 -μ m -diam SiO2 sphere. No additional damping mechanisms are observed above gas damping, indicating that even longer damping times may be possible with operation at lower pressure. The controlled optical rotation of microspheres at MHz frequencies with low damping, including for materials that are not intrinsically birefringent, provides a tool for performing precision measurements using optically levitated systems.

Capillary spreading of contact line over a sinking sphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Seong Jin; Fezzaa, Kamel; An, Jim

The contact line dynamics over a sinking solid sphere are investigated in comparison with classical spreading theories. Experimentally, high-speed imaging systems with optical light or x-ray illumination are employed to accurately measure the spreading motion and dynamic contact angle of the contact line. Millimetric spheres are controlled to descend with a constant speed ranging from 7.3 × 10-5 to 0.79 m/s. We observed three different spreading stages over a sinking sphere, which depends on the contact line velocity and contact angle. These stages consistently showed the characteristics of capillarity-driven spreading as the contact line spreads faster with a higher contactmore » angle. The contact line velocity is observed to follow a classical capillary-viscous model at a high Ohnesorge number (> 0.02). For the cases with a relatively low Ohnesorge number (< 0.02), the contact line velocity is significantly lower than the speed predicted by the capillary-viscous balance. This indicates the existence of an additional opposing force (inertia) for a decreasing Ohnesorge number. The capillary-inertial balance is only observed at the very beginning of the capillary rise, in which the maximum velocity is independent of the sphere’s sinking speed. Additionally, we observed the linear relation between the contact line velocity and the sphere sinking speed during the second stage, which represents capillary adjustment by dynamic contact angle.« less

StenniSphere

NASA Image and Video Library

2000-10-25

The John C. Stennis Space Center's visitor center, StenniSphere, is one of Mississippi's leading tourist attractions and features a 14,000-square-foot interactive review of Stennis Space Center's role in America's space program. Designed to entertain while educating, StenniSphere includes informative displays and exhibits from NASA, the Naval Meteorology and Oceanography Command, and other resident agencies located at Stennis Space Center in Hancock County, Miss.

StenniSphere

NASA Technical Reports Server (NTRS)

2000-01-01

The John C. Stennis Space Center's visitor center, StenniSphere, is one of Mississippi's leading tourist attractions and features a 14,000-square-foot interactive review of Stennis Space Center's role in America's space program. Designed to entertain while educating, StenniSphere includes informative displays and exhibits from NASA, the Naval Meteorology and Oceanography Command, and other resident agencies located at Stennis Space Center in Hancock County, Miss.

General Method for the Synthesis of Hollow Mesoporous Carbon Spheres with Tunable Textural Properties.

PubMed

Mezzavilla, Stefano; Baldizzone, Claudio; Mayrhofer, Karl J J; Schüth, Ferdi

2015-06-17

A versatile synthetic procedure to prepare hollow mesoporous carbon spheres (HMCS) is presented here. This approach is based on the deposition of a homogeneous hybrid polymer/silica composite shell on the outer surface of silica spheres through the surfactant-assisted simultaneous polycondensation of silica and polymer precursors in a colloidal suspension. Such composite materials can be further processed to give hollow mesoporous carbon spheres. The flexibility of this method allows for independent control of the morphological (i.e., core diameter and shell thickness) and textural features of the carbon spheres. In particular, it is demonstrated that the size of the pores within the mesoporous shell can be precisely tailored over an extended range (2-20 nm) by simply adjusting the reaction conditions. In a similar fashion, also the specific carbon surface area as well as the total shell porosity can be tuned. Most importantly, the textural features can be adjusted without affecting the dimension or the morphology of the spheres. The possibility to directly modify the shell textural properties by varying the synthetic parameters in a scalable process represents a distinct asset over the multistep hard-templating (nanocasting) routes. As an exemplary application, Pt nanoparticles were encapsulated in the mesoporous shell of HMCS. The resulting Pt@HMCS catalyst showed an enhanced stability during the oxygen reduction reaction, one of the most important reactions in electrocatalysis. This new synthetic procedure could allow the expansion, perhaps even beyond the lab-scale, of advanced carbon nanostructured supports for applications in catalysis.

Testing for Additivity in Chemical Mixtures Using a Fixed-Ratio Ray Design and Statistical Equivalence Testing Methods

EPA Science Inventory

Fixed-ratio ray designs have been used for detecting and characterizing interactions of large numbers of chemicals in combination. Single chemical dose-response data are used to predict an “additivity curve” along an environmentally relevant ray. A “mixture curve” is estimated fr...

Engineering and environmental properties of thermally treated mixtures containing MSWI fly ash and low-cost additives.

PubMed

Polettini, A; Pomi, R; Trinci, L; Muntoni, A; Lo Mastro, S

2004-09-01

An experimental work was carried out to investigate the feasibility of application of a sintering process to mixtures composed of Municipal Solid Waste Incinerator (MSWI) fly ash and low-cost additives (waste from feldspar production and cullet). The proportions of the three constituents were varied to adjust the mixture compositions to within the optimal range for sintering. The material was compacted in cylindrical specimens and treated at 1100 and 1150 degrees C for 30 and 60 min. Engineering and environmental characteristics including weight loss, dimensional changes, density, open porosity, mechanical strength, chemical stability and leaching behavior were determined for the treated material, allowing the relationship between the degree of sintering and both mixture composition and treatment conditions to be singled out. Mineralogical analyses detected the presence of neo-formation minerals from the pyroxene group. Estimation of the extent of metal loss from the samples indicated that the potential for volatilization of species of Pb, Cd and Zn is still a matter of major concern when dealing with thermal treatment of incinerator ash.

SPHERES and Astrobee: Space Station Robotic Free Flyers

NASA Technical Reports Server (NTRS)

Benavides, Jose V.

2017-01-01

Free-flying space robots can be used when humans are present to off-load routine work, to increase astronaut productivity, and to handle contingencies. The International Space Station (ISS), for example, is a continuously manned orbital laboratory the size of a large house, which contains many thousands of inventory items and hundreds of diverse payloads and experiments - all of which have to be managed by 6 person crew. To help with this, NASA is developing and testing robotic free-flyers on the ISS. SPHERES (Synchronized Position Hold, Engage, Reorient, Experimental Satellites) is an ISS facility with three nano-satellites designed to research estimation, control, and autonomy algorithms. SPHERES are volleyball-sized, have their own power, propulsion and navigation systems, and work on the ISS under astronaut supervision. For more than 10 years, NASA has made SPHERES available to other U.S. government agencies, schools, commercial companies and students as a platform for science, technology development, and education. SPHERES will soon be succeeded by the new Astrobee free-flying robot. Astrobee builds on the success of SPHERES, but in addition to research, the robot will also be used for housekeeping and monitoring duties without astronaut supervision. Astrobee makes extensive use of open-source (the complete software stack is available on GitHub) and is scheduled to be installed on the ISS in late Spring 2018.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information.

PubMed

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D; Cox, Kenneth R; Chapman, Walter G

2017-04-28

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Thermodynamics of mixtures of patchy and spherical colloids of different sizes: A multi-body association theory with complete reference fluid information

NASA Astrophysics Data System (ADS)

Bansal, Artee; Valiya Parambathu, Arjun; Asthagiri, D.; Cox, Kenneth R.; Chapman, Walter G.

2017-04-01

We present a theory to predict the structure and thermodynamics of mixtures of colloids of different diameters, building on our earlier work [A. Bansal et al., J. Chem. Phys. 145, 074904 (2016)] that considered mixtures with all particles constrained to have the same size. The patchy, solvent particles have short-range directional interactions, while the solute particles have short-range isotropic interactions. The hard-sphere mixture without any association site forms the reference fluid. An important ingredient within the multi-body association theory is the description of clustering of the reference solvent around the reference solute. Here we account for the physical, multi-body clusters of the reference solvent around the reference solute in terms of occupancy statistics in a defined observation volume. These occupancy probabilities are obtained from enhanced sampling simulations, but we also present statistical mechanical models to estimate these probabilities with limited simulation data. Relative to an approach that describes only up to three-body correlations in the reference, incorporating the complete reference information better predicts the bonding state and thermodynamics of the physical solute for a wide range of system conditions. Importantly, analysis of the residual chemical potential of the infinitely dilute solute from molecular simulation and theory shows that whereas the chemical potential is somewhat insensitive to the description of the structure of the reference fluid, the energetic and entropic contributions are not, with the results from the complete reference approach being in better agreement with particle simulations.

Synthesis and Properties of a Clean and Sustainable Deicing Additive for Asphalt Mixture

PubMed Central

Peng, Chao; Yu, Jianying; Zhao, Zhijie; Dai, Jing; Fu, Jingyi; Zhao, Meiling; Wang, Wei

2015-01-01

A clean and sustainable deicing additive was prepared via the adsorption of acetate anions (Ac-) by magnesium (Mg) and aluminum (Al) calcined layered double hydroxide (Mg/Al-CLDH). Fourier transform infrared spectroscopy spectrums proved that Ac- had intercalated into LDH structure. X-ray diffraction patterns, scanning electron microscopy and transmission electron microscopy images showed that the intercalation spacing and platelet thickness of Mg and Al layered double hydroxide containing Ac- anions (Mg/Al-Ac- LDH) had been enlarged due to substitution of divalent CO3 2- anions by a larger quantity of monovalent Ac– anions. Differential scanning calorimetry tests testified that the insoluble Mg2/Al-Ac- LDH evidently decreased the freeze point (FP) of water to -10.68°C. X-ray photoelectron spectroscopy analyses confirmed that the Ac- were strongly confined by the metal layers of LDHs. FP test of asphalt mixtures confirmed that Mg/Al-Ac- LDHs reduced FP to -5.5°C. Immersion test results indicated that Mg/Al-Ac- LDH had a good deicing durability and Ac- did not released from asphalt mixture. Snow melting observation was conducted further testified that Mg/Al-Ac- LDH melted snow or ice sustainably. PMID:25625279

Synthesis and properties of a clean and sustainable deicing additive for asphalt mixture.

PubMed

Peng, Chao; Yu, Jianying; Zhao, Zhijie; Dai, Jing; Fu, Jingyi; Zhao, Meiling; Wang, Wei

2015-01-01

A clean and sustainable deicing additive was prepared via the adsorption of acetate anions (Ac-) by magnesium (Mg) and aluminum (Al) calcined layered double hydroxide (Mg/Al-CLDH). Fourier transform infrared spectroscopy spectrums proved that Ac- had intercalated into LDH structure. X-ray diffraction patterns, scanning electron microscopy and transmission electron microscopy images showed that the intercalation spacing and platelet thickness of Mg and Al layered double hydroxide containing Ac- anions (Mg/Al-Ac- LDH) had been enlarged due to substitution of divalent CO32- anions by a larger quantity of monovalent Ac- anions. Differential scanning calorimetry tests testified that the insoluble Mg2/Al-Ac- LDH evidently decreased the freeze point (FP) of water to -10.68°C. X-ray photoelectron spectroscopy analyses confirmed that the Ac- were strongly confined by the metal layers of LDHs. FP test of asphalt mixtures confirmed that Mg/Al-Ac- LDHs reduced FP to -5.5°C. Immersion test results indicated that Mg/Al-Ac- LDH had a good deicing durability and Ac- did not released from asphalt mixture. Snow melting observation was conducted further testified that Mg/Al-Ac- LDH melted snow or ice sustainably.

The use of additive ceramic hollow spheres on cement slurry to prevent lost circulation in formation `X' having low pressure fracture

NASA Astrophysics Data System (ADS)

Rita, Novia; Mursyidah, Syahindra, Michael

2018-03-01

When drilling, if the hydrostatic pressure is higher than formation pressure (fracture pressure) it will cause lost circulation during cementing process. To solve this problem, hydrostatic pressure of slurry can be decreased by lowering the slurry density by using some additives. Ceramic Hollow Spheres (CHS) is lightweight additive. This additive comes with low specific gravity so it can lowered the slurry density. When the low-density slurry used in cementing process, it can prevent low circulation and fractured formation caused by cement itself. Class G cement is used in this experiment with the standard density of this slurry is 15.8 ppg. With the addition of CHS, slurry density lowered to 12.5 ppg. CHS not only used to lower the slurry density, it also used to make the same properties with the standard slurry even the density has been lowered. Both thickening time and compressive strength have not change if the CHS added to the slurry. With addition of CHS, thickening time at 70 Bc reached in 03 hours 12 minutes. For the compressive strength, 2000 psi reached in 07 hours 07 minutes. Addition of CHS can save more time in cementing process of X formation.

Accurate schemes for calculation of thermodynamic properties of liquid mixtures from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Caro, Miguel A.; Laurila, Tomi; Lopez-Acevedo, Olga

2016-12-01

We explore different schemes for improved accuracy of entropy calculations in aqueous liquid mixtures from molecular dynamics (MD) simulations. We build upon the two-phase thermodynamic (2PT) model of Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and explore new ways to obtain the partition between the gas-like and solid-like parts of the density of states, as well as the effect of the chosen ideal "combinatorial" entropy of mixing, both of which have a large impact on the results. We also propose a first-order correction to the issue of kinetic energy transfer between degrees of freedom (DoF). This problem arises when the effective temperatures of translational, rotational, and vibrational DoF are not equal, either due to poor equilibration or reduced system size/time sampling, which are typical problems for ab initio MD. The new scheme enables improved convergence of the results with respect to configurational sampling, by up to one order of magnitude, for short MD runs. To ensure a meaningful assessment, we perform MD simulations of liquid mixtures of water with several other molecules of varying sizes: methanol, acetonitrile, N, N-dimethylformamide, and n-butanol. Our analysis shows that results in excellent agreement with experiment can be obtained with little computational effort for some systems. However, the ability of the 2PT method to succeed in these calculations is strongly influenced by the choice of force field, the fluidicity (hard-sphere) formalism employed to obtain the solid/gas partition, and the assumed combinatorial entropy of mixing. We tested two popular force fields, GAFF and OPLS with SPC/E water. For the mixtures studied, the GAFF force field seems to perform as a slightly better "all-around" force field when compared to OPLS+SPC/E.

Catalytic, hollow, refractory spheres

NASA Technical Reports Server (NTRS)

Wang, Taylor G. (Inventor); Elleman, Daniel D. (Inventor); Lee, Mark C. (Inventor); Kendall, Jr., James M. (Inventor)

1987-01-01

Improved, heterogeneous, refractory catalysts are in the form of gas-impervious, hollow, thin-walled spheres (10) suitable formed of a shell (12) of refractory such as alumina having a cavity (14) containing a gas at a pressure greater than atmospheric pressure. The wall material may be itself catalytic or a catalytically active material coated onto the sphere as a layer (16), suitably platinum or iron, which may be further coated with a layer (18) of activator or promoter. The density of the spheres (30) can be uniformly controlled to a preselected value within .+-.10 percent of the density of the fluid reactant such that the spheres either remain suspended or slowly fall or rise through the liquid reactant.

Sphere launcher

NASA Technical Reports Server (NTRS)

Reed, W. B.

1972-01-01

The sphere launcher was designed to eject a 200 lb, 15 in. diameter sphere from a space vehicle or missile, at a velocity of 58 ft/sec without imparting excessive lateral loads to the vehicle. This launching is accomplished with the vehicle operating in vacuum conditions and under a 9 g acceleration. Two principal elements are used: a high thrust, short burn time rocket motor and two snubbers for reducing the lateral loads to acceptable limits.

Species diversity and chemical properties of litter influence non-additive effects of litter mixtures on soil carbon and nitrogen cycling

PubMed Central

Mao, Bing; Mao, Rong; Zeng, De-Hui

2017-01-01

Decomposition of litter mixtures generally cannot be predicted from the component species incubated in isolation. Therefore, such non-additive effects of litter mixing on soil C and N dynamics remain poorly understood in terrestrial ecosystems. In this study, litters of Mongolian pine and three dominant understory species and soil were collected from a Mongolian pine plantation in Northeast China. In order to examine the effects of mixed-species litter on soil microbial biomass N, soil net N mineralization and soil respiration, four single litter species and their mixtures consisting of all possible 2-, 3- and 4-species combinations were added to soils, respectively. In most instances, species mixing produced synergistic non-additive effects on soil microbial biomass N and soil respiration, but antagonistic non-additive effects on net N mineralization. Species composition rather than species richness explained the non-additive effects of species mixing on soil microbial biomass N and net N mineralization, due to the interspecific differences in litter chemical composition. Both litter species composition and richness explained non-additive soil respiration responses to mixed-species litter, while litter chemical diversity and chemical composition did not. Our study indicated that litter mixtures promoted soil microbial biomass N and soil respiration, and inhibited net N mineralization. Soil N related processes rather than soil respiration were partly explained by litter chemical composition and chemical diversity, highlighting the importance of functional diversity of litter on soil N cycling. PMID:28686660

Species diversity and chemical properties of litter influence non-additive effects of litter mixtures on soil carbon and nitrogen cycling.

PubMed

Mao, Bing; Mao, Rong; Zeng, De-Hui

2017-01-01

Decomposition of litter mixtures generally cannot be predicted from the component species incubated in isolation. Therefore, such non-additive effects of litter mixing on soil C and N dynamics remain poorly understood in terrestrial ecosystems. In this study, litters of Mongolian pine and three dominant understory species and soil were collected from a Mongolian pine plantation in Northeast China. In order to examine the effects of mixed-species litter on soil microbial biomass N, soil net N mineralization and soil respiration, four single litter species and their mixtures consisting of all possible 2-, 3- and 4-species combinations were added to soils, respectively. In most instances, species mixing produced synergistic non-additive effects on soil microbial biomass N and soil respiration, but antagonistic non-additive effects on net N mineralization. Species composition rather than species richness explained the non-additive effects of species mixing on soil microbial biomass N and net N mineralization, due to the interspecific differences in litter chemical composition. Both litter species composition and richness explained non-additive soil respiration responses to mixed-species litter, while litter chemical diversity and chemical composition did not. Our study indicated that litter mixtures promoted soil microbial biomass N and soil respiration, and inhibited net N mineralization. Soil N related processes rather than soil respiration were partly explained by litter chemical composition and chemical diversity, highlighting the importance of functional diversity of litter on soil N cycling.

Filter Bed of Packed Spheres

NASA Technical Reports Server (NTRS)

Elleman, D. D.; Wang, T. G.

1986-01-01

Spheres sized and treated for desired sieve properties. Filter constructed from densely packed spheres restrained by screens. Hollow gas-filled plastic or metal spheres normally used. Manufactured within one percent or better diameter tolerance. Normally, all spheres in filter of same nominal diameter. Filter used as sieve to pass only particles smaller than given size or to retain particles larger than that size. Options available under filter concept make it easy to design for specific applications.

SPHERES

NASA Image and Video Library

2013-08-27

ISS036-E-037288 (27 Aug. 2013) --- In the International Space Station?s Kibo laboratory, NASA astronaut Karen Nyberg, Expedition 36 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites with ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS, Nyberg performed a demonstration of how power can be transferred between two satellites without physical contact. Station crews beginning with Expedition 8 have operated these robots to test techniques that could lead to advancements in automated dockings, satellite servicing, spacecraft assembly and emergency repairs.

SPHERES

NASA Image and Video Library

2013-08-08

ISS036-E-029522 (7 Aug. 2013) --- In the International Space Station’s Kibo laboratory, NASA astronaut Karen Nyberg, Expedition 36 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Nyberg and NASA astronaut Chris Cassidy (not pictured) put the miniature satellites through their paces for a dry run of the SPHERES Zero Robotics tournament scheduled for Aug. 13. Teams of middle school students from Florida, Georgia, Idaho and Massachusetts will gather at the Massachusetts Institute of Technology in Cambridge to see which teams’ algorithms do the best job of commanding the free-flying robots through a series of maneuvers and objectives.

SPHERES

NASA Image and Video Library

2013-08-08

ISS036-E-029521 (7 Aug. 2013) --- In the International Space Station’s Kibo laboratory, NASA astronaut Karen Nyberg, Expedition 36 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Nyberg and NASA astronaut Chris Cassidy (not pictured) put the miniature satellites through their paces for a dry run of the SPHERES Zero Robotics tournament scheduled for Aug. 13. Teams of middle school students from Florida, Georgia, Idaho and Massachusetts will gather at the Massachusetts Institute of Technology in Cambridge to see which teams’ algorithms do the best job of commanding the free-flying robots through a series of maneuvers and objectives.

SPHERES

NASA Image and Video Library

2013-08-08

ISS036-E-029545 (7 Aug. 2013) --- In the International Space Station’s Kibo laboratory, NASA astronaut Karen Nyberg, Expedition 36 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Nyberg and NASA astronaut Chris Cassidy (not pictured) put the miniature satellites through their paces for a dry run of the SPHERES Zero Robotics tournament scheduled for Aug. 13. Teams of middle school students from Florida, Georgia, Idaho and Massachusetts will gather at the Massachusetts Institute of Technology in Cambridge to see which teams’ algorithms do the best job of commanding the free-flying robots through a series of maneuvers and objectives.

SPHERES

NASA Image and Video Library

2013-08-08

ISS036-E-029539 (7 Aug. 2013) --- In the International Space Station’s Kibo laboratory, NASA astronaut Karen Nyberg, Expedition 36 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Nyberg and NASA astronaut Chris Cassidy (not pictured) put the miniature satellites through their paces for a dry run of the SPHERES Zero Robotics tournament scheduled for Aug. 13. Teams of middle school students from Florida, Georgia, Idaho and Massachusetts will gather at the Massachusetts Institute of Technology in Cambridge to see which teams’ algorithms do the best job of commanding the free-flying robots through a series of maneuvers and objectives.

SPHERES: Synchronized, Position, Hold, Engage, Reorient, Experimental Satellites: SPHERES/Astrobee Working Group (SAWG)

NASA Technical Reports Server (NTRS)

Benavides, Jose

2017-01-01

SPHERES/Astrobee Working Group (SAWG) Quarterly meeting. Membership includes MIT, FIT, AFS, DARPA, CASIS, SJSU, and NASA (HQ, KSC, JSC, MSFC, and ARC)Face-to-Face, twice a year Purpose: Information sharing across the SPHERES community Program office shares National Lab Facility availability Status of resources (batteries, CO2 tanks, etc.), Overall Calendar (scheduled Test Sessions, up mass return), and Updates on new PD, Investigations, and ISS infrastructure. Provide the SPHERES community (PD, investigators, etc.) with up-to-date information to determine opportunities to use the NL Facility Discuss proposed changes updates to SPHERES Nat Lab which may be required to support a specific activity or research. Discuss specific support requests made to the ISS Office.

Poisson denoising on the sphere

NASA Astrophysics Data System (ADS)

Schmitt, J.; Starck, J. L.; Fadili, J.; Grenier, I.; Casandjian, J. M.

2009-08-01

In the scope of the Fermi mission, Poisson noise removal should improve data quality and make source detection easier. This paper presents a method for Poisson data denoising on sphere, called Multi-Scale Variance Stabilizing Transform on Sphere (MS-VSTS). This method is based on a Variance Stabilizing Transform (VST), a transform which aims to stabilize a Poisson data set such that each stabilized sample has an (asymptotically) constant variance. In addition, for the VST used in the method, the transformed data are asymptotically Gaussian. Thus, MS-VSTS consists in decomposing the data into a sparse multi-scale dictionary (wavelets, curvelets, ridgelets...), and then applying a VST on the coefficients in order to get quasi-Gaussian stabilized coefficients. In this present article, the used multi-scale transform is the Isotropic Undecimated Wavelet Transform. Then, hypothesis tests are made to detect significant coefficients, and the denoised image is reconstructed with an iterative method based on Hybrid Steepest Descent (HST). The method is tested on simulated Fermi data.

A study on hardness behavior of geopolymer paste in different condition

NASA Astrophysics Data System (ADS)

Zainal, Farah Farhana; Hussin, Kamarudin; Rahmat, Azmi; Abdullah, Mohd Mustafa Al Bakri; Shamsudin, Shaiful Rizam

2016-07-01

This study has been conducted to understand the hardness behavior of geopolymer paste in different conditions; with and without being immersed in water. Geopolymer paste has been used nowadays as an alternative way to reduce global warming pollution by carbon dioxide (CO2) released to the air caused from the production of Ordinary Portland Cement (OPC). Geopolymer has many advantages such as high compressive strength, lower water absorption and lower porosity. Geopolymer paste in this study was made from a mixture of fly ash and alkaline activators. The alkaline activators that have been used were sodium hydroxide (NaOH) solution and sodium silicate (Na2SiO3) solution. Then the mixture was allowed to harden for 24hrs at ambient temperature and then placed in the oven for 24hrs with 60°C for the curing process. The hardness testing was conducted after a few months when the samples already achieved the optimum design. The samples were divided to two conditions; without immersion which was placed at ambient temperature (S1) and immersed in water for one week (S2). The samples then are divided into two at the center and testing was conducted into 4 parts which are part 1, part 2, part 3 and part 4. Various methods of non-destructively testing concrete and mortar have been in use for many years such as Vickers hardness test, Rockwell hardness test, Brinell hardness test and many more. The Rockwell hardness test method as defined in ASTM E-18 is the most commonly used hardness test method which is also used in this study. From the results, S1 has higher hardness value than S2 for all parts with the maximum value of S1 is 118.6 and the minimum value is 71.8. The maximum value of S2 is 114.4 and the minimum value is 0. The central part of the geopolymer paste also showed greater hardness values than the edge area of the samples.

Image method for induced surface charge from many-body system of dielectric spheres

NASA Astrophysics Data System (ADS)

Qin, Jian; de Pablo, Juan J.; Freed, Karl F.

2016-09-01

Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of (a/R)3ɛ, where a is the sphere radius, R the average inter-sphere separation, and ɛ the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.

IImage method for induced surface charge from many-body system of dielectric spheres

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qin, Jian; de Pablo, Juan J.; Freed, Karl F.

2016-09-28

Charged dielectric spheres embedded in a dielectric medium provide the simplest model for many-body systems of polarizable ions and charged colloidal particles. We provide a multiple scattering formulation for the total electrostatic energy for such systems and demonstrate that the polarization energy can be rapidly evaluated by an image method that generalizes the image methods for conducting spheres. Individual contributions to the total electrostatic energy are ordered according to the number of polarized surfaces involved, and each additional surface polarization reduces the energy by a factor of (a/R)(3) epsilon, where a is the sphere radius, R the average inter-sphere separation,more » and. the relevant dielectric mismatch at the interface. Explicit expressions are provided for both the energy and the forces acting on individual spheres, which can be readily implemented in Monte Carlo and molecular dynamics simulations of polarizable charged spheres, thereby avoiding costly computational techniques that introduce a surface charge distribution that requires numerical solution.« less

Balls and Spheres

ERIC Educational Resources Information Center

Szekely, George

2011-01-01

This article describes an art lesson that allows students to set up and collect sphere canvases. Spheres move art away from a rectangular canvas into a dimension that requires new planning and painting. From balls to many other spherical canvases that bounce, roll, float and fly, art experiences are envisioned by students. Even if adults recognize…

Fabrication of malachite with a hierarchical sphere-like architecture.

PubMed

Xu, Jiasheng; Xue, Dongfeng

2005-09-15

Malachite (Cu2(OH)2CO3) with a hierarchical sphere-like architecture has been successfully synthesized via a simple and mild hydrothermal route in the absence of any external inorganic additives or organic structure-directing templates. Powder X-ray diffraction, scanning electron microscopy, and Fourier transmission infrared spectrometry are used to characterize various properties of the obtained malachite samples. The hierarchical malachite particles are uniform spheres with a diameter of 10-20 microm, which are comprised of numerous two-dimensional microplatelets paralleling the sphere surface. The initial concentration of reagents, the hydrothermal reaction time, and temperature are important factors which dominantly affect the evolution of crystal morphologies. The growth of the hierarchical architecture is believed to be a layer-by-layer growth process. Further, copper oxide with the similar morphology can be easily obtained from the as-prepared malachite.

Modified release matrix prepared by compaction of spheres containing waxy material.

PubMed

Bado, L; Ghaly, E S

1995-09-01

In this study, chlorpheniramine maleate spheres were prepared by the extruder/marumerizer. A new waxy material, Gelucire 50/02 at three levels (10%, 30% and 50%) was added and Avicel PH-101 was used as spheronizing material. The drug was incorporated into the waxy material by two methods. The first was the direct method, in which the drug (10%), wax and Avicel PH-101 were mixed together. The second was the fusion method, in which the drug was dispersed in the melted wax and the solidified mass was milled and mixed with Avicel PH-101. The data obtained indicated that simple addition of waxy material into chlorpheniramine maleate-Avicel PH-101 spheres interrupted matrix formation and increased drug release. Also in this study, a multiparticulate delivery system was prepared successfully by compaction of spheres into tablets. Tablets compacted from spheres prepared by fusion method gave less drug release than those compacted from spheres of the same composition but prepared with direct method. As the level of wax was increased in tablet formulation, drug release was decreased.

The Effect of Copper Addition on the Properties of Sn-0.7Cu Solder Paste

NASA Astrophysics Data System (ADS)

Said, R. M.; Mohamad Johari, F. H.; Salleh, M. A. A. Mohd; Sandu, A. V.

2018-03-01

The effect of copper addition on the properties of Sn-Cu based solder paste were investigate through this study. The Sn-0.7Cu solder paste doped with different concentration of Cu were prepared using solder paste mixture. The bulk solder microstructure of assolidified solder paste was studied. Besides that, intermetallic compound (IMC) formation on Cu substrate and hardness of all solder paste also being investigated. Results shows that increasing Cu concentration cause formation of large Cu6Sn5 IMC at bulk solder and the size of the IMC grew larger at high temperature. In addition, β-Sn area reduce when Cu concentration was high. The IMC morphology for all solder paste almost remain unchanged. However, there are large Cu6Sn5 IMC form near the interfacial IMC in Sn-Cu solder paste with high amount of Cu (Sn-10Cu). The hardness value was decrease when processing temperature at 250 °C due to present of small void in the microstructure while hardness of solder material increased at high temperature.

Densest local sphere-packing diversity. II. Application to three dimensions

NASA Astrophysics Data System (ADS)

Hopkins, Adam B.; Stillinger, Frank H.; Torquato, Salvatore

2011-01-01

The densest local packings of N three-dimensional identical nonoverlapping spheres within a radius Rmin(N) of a fixed central sphere of the same size are obtained for selected values of N up to N=1054. In the predecessor to this paper [A. B. Hopkins, F. H. Stillinger, and S. Torquato, Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.81.041305 81, 041305 (2010)], we described our method for finding the putative densest packings of N spheres in d-dimensional Euclidean space Rd and presented those packings in R2 for values of N up to N=348. Here we analyze the properties and characteristics of the densest local packings in R3 and employ knowledge of the Rmin(N), using methods applicable in any d, to construct both a realizability condition for pair correlation functions of sphere packings and an upper bound on the maximal density of infinite sphere packings. In R3, we find wide variability in the densest local packings, including a multitude of packing symmetries such as perfect tetrahedral and imperfect icosahedral symmetry. We compare the densest local packings of N spheres near a central sphere to minimal-energy configurations of N+1 points interacting with short-range repulsive and long-range attractive pair potentials, e.g., 12-6 Lennard-Jones, and find that they are in general completely different, a result that has possible implications for nucleation theory. We also compare the densest local packings to finite subsets of stacking variants of the densest infinite packings in R3 (the Barlow packings) and find that the densest local packings are almost always most similar as measured by a similarity metric, to the subsets of Barlow packings with the smallest number of coordination shells measured about a single central sphere, e.g., a subset of the fcc Barlow packing. Additionally, we observe that the densest local packings are dominated by the dense arrangement of spheres with centers at distance Rmin(N). In particular, we find two “maracas” packings at N=77 and

Bidispersed Sphere Packing on Spherical Surfaces

NASA Astrophysics Data System (ADS)

Atherton, Timothy; Mascioli, Andrew; Burke, Christopher

Packing problems on spherical surfaces have a long history, originating in the classic Thompson problem of finding the ground state configuration of charges on a sphere. Such packings contain a minimal number of defects needed to accommodate the curvature; this is predictable using the Gauss-Bonnet theorem from knowledge of the topology of the surface and the local symmetry of the ordering. Famously, the packing of spherical particles on a sphere contains a 'scar' transition, where additional defects over those required by topology appear above a certain critical number of particles and self-organize into chains or scars. In this work, we study the packing of bidispersed packings on a sphere, and hence determine the interaction of bidispersity and curvature. The resultant configurations are nearly crystalline for low values of bidispersity and retain scar-like structures; these rapidly become disordered for intermediate values and approach a so-called Appollonian limit at the point where smaller particles can be entirely accommodated within the voids left by the larger particles. We connect our results with studies of bidispersed packings in the bulk and on flat surfaces from the literature on glassy systems and jamming. Supported by a Cottrell Award from the Research Corporation for Science Advancement.

SPHERES Vertigo

NASA Image and Video Library

2014-07-25

ISS040-E-079083 (25 July 2014) --- In the International Space Station?s Kibo laboratory, NASA astronaut Steve Swanson, Expedition 40 commander, enters data in a computer in preparation for a session with a trio of soccer-ball-sized robots known as the Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The free-flying robots were equipped with stereoscopic goggles called the Visual Estimation and Relative Tracking for Inspection of Generic Objects, or VERTIGO, to enable the SPHERES to perform relative navigation based on a 3D model of a target object.

Hopkins with SPHERES RINGS

NASA Image and Video Library

2013-11-04

ISS037-E-025870 (4 Nov. 2013) --- In the International Space Station?s Kibo laboratory, NASA astronaut Michael Hopkins, Expedition 37 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

Hopkins with SPHERES RINGS

NASA Image and Video Library

2013-11-04

ISS037-E-025868 (4 Nov. 2013) --- In the International Space Station?s Kibo laboratory, NASA astronaut Michael Hopkins, Expedition 37 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

Hopkins with SPHERES RINGS

NASA Image and Video Library

2013-11-04

ISS037-E-025866 (4 Nov. 2013) --- In the International Space Station?s Kibo laboratory, NASA astronaut Michael Hopkins, Expedition 37 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

Hopkins with SPHERES RINGS

NASA Image and Video Library

2013-11-04

ISS037-E-025872 (4 Nov. 2013) --- In the International Space Station?s Kibo laboratory, NASA astronaut Michael Hopkins, Expedition 37 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

Hopkins with SPHERES RINGS

NASA Image and Video Library

2013-11-04

ISS037-E-025879 (4 Nov. 2013) --- In the International Space Station?s Kibo laboratory, NASA astronaut Michael Hopkins, Expedition 37 flight engineer, conducts a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

Additive Manufacturing of Reactive In Situ Zr Based Ultra-High Temperature Ceramic Composites

NASA Astrophysics Data System (ADS)

Sahasrabudhe, Himanshu; Bandyopadhyay, Amit

2016-03-01

Reactive in situ multi-material additive manufacturing of ZrB2-based ultra-high-temperature ceramics in a Zr metal matrix was demonstrated using LENS™. Sound metallurgical bonding was achieved between the Zr metal and Zr-BN composites with Ti6Al4V substrate. Though the feedstock Zr power had α phase, LENS™ processing of the Zr powder and Zr-BN premix powder mixture led to the formation of some β phase of Zr. Microstructure of the Zr-BN composite showed primary grains of zirconium diboride phase in zirconium metal matrix. The presence of ZrB2 ceramic phase was confirmed by X-ray diffraction (XRD) analysis. Hardness of pure Zr was measured as 280 ± 12 HV and, by increasing the BN content in the feedstock, the hardness was found to increase. In Zr-5%BN composite, the hardness was 421 ± 10 HV and the same for Zr-10%BN composite was 562 ± 10 HV. It is envisioned that such multi-materials additive manufacturing will enable products in the future that cannot be manufactured using traditional approaches particularly in the areas of high-temperature metal-ceramic composites with compositional and functional gradation.

Soft repulsive mixtures under gravity: Brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking

NASA Astrophysics Data System (ADS)

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-01

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

Soft repulsive mixtures under gravity: brazil-nut effect, depletion bubbles, boundary layering, nonequilibrium shaking.

PubMed

Kruppa, Tobias; Neuhaus, Tim; Messina, René; Löwen, Hartmut

2012-04-07

A binary mixture of particles interacting via long-ranged repulsive forces is studied in gravity by computer simulation and theory. The more repulsive A-particles create a depletion zone of less repulsive B-particles around them reminiscent to a bubble. Applying Archimedes' principle effectively to this bubble, an A-particle can be lifted in a fluid background of B-particles. This "depletion bubble" mechanism explains and predicts a brazil-nut effect where the heavier A-particles float on top of the lighter B-particles. It also implies an effective attraction of an A-particle towards a hard container bottom wall which leads to boundary layering of A-particles. Additionally, we have studied a periodic inversion of gravity causing perpetuous mutual penetration of the mixture in a slit geometry. In this nonequilibrium case of time-dependent gravity, the boundary layering persists. Our results are based on computer simulations and density functional theory of a two-dimensional binary mixture of colloidal repulsive dipoles. The predicted effects also occur for other long-ranged repulsive interactions and in three spatial dimensions. They are therefore verifiable in settling experiments on dipolar or charged colloidal mixtures as well as in charged granulates and dusty plasmas.

Phase diagram of two-dimensional hard rods from fundamental mixed measure density functional theory

NASA Astrophysics Data System (ADS)

Wittmann, René; Sitta, Christoph E.; Smallenburg, Frank; Löwen, Hartmut

2017-10-01

A density functional theory for the bulk phase diagram of two-dimensional orientable hard rods is proposed and tested against Monte Carlo computer simulation data. In detail, an explicit density functional is derived from fundamental mixed measure theory and freely minimized numerically for hard discorectangles. The phase diagram, which involves stable isotropic, nematic, smectic, and crystalline phases, is obtained and shows good agreement with the simulation data. Our functional is valid for a multicomponent mixture of hard particles with arbitrary convex shapes and provides a reliable starting point to explore various inhomogeneous situations of two-dimensional hard rods and their Brownian dynamics.

Ceramic Spheres From Cation Exchange Beads

NASA Technical Reports Server (NTRS)

Dynys, F. W.

2003-01-01

Porous ZrO2 and hollow TiO2 spheres were synthesized from a strong acid cation exchange resin. Spherical cation exchange beads, polystyrene based polymer, were used as a morphological-directing template. Aqueous ion exchange reaction was used to chemically bind (ZrO)(2+) ions to the polystyrene structure. The pyrolysis of the polystyrene at 600 C produces porous ZrO2 spheres with a surface area of 24 sq m/g with a mean sphere size of 42 microns. Hollow TiO2 spheres were synthesized by using the beads as a micro-reactor. A direct surface reaction - between titanium isopropoxide and the resin beads forms a hydrous TiO2 shell around the polystyrene core. The pyrolysis of the polystyrene core at 600 C produces hollow anatase spheres with a surface area of 42 sq m/g with a mean sphere size of 38 microns. The formation of ceramic spheres was studied by XRD, SEM and B.E.T. nitrogen adsorption measurements.

Additive effects in high-voltage layered-oxide cells: A statistics of mixtures approach

DOE PAGES

Sahore, Ritu; Peebles, Cameron; Abraham, Daniel P.; ...

2017-07-20

Li 1.03(Ni 0.5Mn 0.3Co 0.2) 0.97O 2 (NMC)-based coin cells containing the electrolyte additives vinylene carbonate (VC) and tris(trimethylsilyl)phosphite (TMSPi) in the range of 0-2 wt% were cycled between 3.0 and 4.4 V. The changes in capacity at rates of C/10 and C/1 and resistance at 60% state of charge were found to follow linear-with-time kinetic rate laws. Further, the C/10 capacity and resistance data were amenable to modeling by a statistics of mixtures approach. Applying physical meaning to the terms in the empirical models indicated that the interactions between the electrolyte and additives were not simple. For example, theremore » were strong, synergistic interactions between VC and TMSPi affecting C/10 capacity loss, as expected, but there were other, more subtle interactions between the electrolyte components. In conclusion, the interactions between these components controlled the C/10 capacity decline and resistance increase.« less

SPHERES-RINGS Time Lapse

NASA Image and Video Library

2014-07-10

ISS040-E-059344 (10 July 2014) --- In the International Space Station’s Kibo laboratory, NASA astronaut Reid Wiseman (left) and European Space Agency astronaut Alexander Gerst, both Expedition 40 flight engineers, conduct a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

SPHERES-RINGS Time Lapse

NASA Image and Video Library

2014-07-10

ISS040-E-059467 (10 July 2014) --- In the International Space Station's Kibo laboratory, European Space Agency astronaut Alexander Gerst and NASA astronaut Reid Wiseman (mostly obscured), both Expedition 40 flight engineers, conduct a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

SPHERES-RINGS Time Lapse

NASA Image and Video Library

2014-07-10

ISS040-E-059478 (10 July 2014) --- In the International Space Station's Kibo laboratory, European Space Agency astronaut Alexander Gerst (left) and NASA astronaut Reid Wiseman, both Expedition 40 flight engineers, conduct a session with a pair of bowling-ball-sized free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. Surrounding the two SPHERES mini-satellites is ring-shaped hardware known as the Resonant Inductive Near-field Generation System, or RINGS. SPHERES-RINGS seeks to demonstrate wireless power transfer between satellites at a distance for enhanced operations.

Orsphere: Physics Measurments For Bare, HEU(93.2)-Metal Sphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marshall, Margaret A.; Bess, John D.; Briggs, J. Blair

In the early 1970s Dr. John T. Mihalczo (team leader), J.J. Lynn, and J.R. Taylor performed experiments at the Oak Ridge Critical Experiments Facility (ORCEF) with highly enriched uranium (HEU) metal (called Oak Ridge Alloy or ORALLOY) in an attempt to recreate GODIVA I results with greater accuracy than those performed at Los Alamos National Laboratory in the 1950s (HEU-MET-FAST-001). The purpose of the Oak Ridge ORALLOY Sphere (ORSphere) experiments was to estimate the unreflected and unmoderated critical mass of an idealized sphere of uranium metal corrected to a density, purity, and enrichment such that it could be compared withmore » the GODIVA I experiments. “The very accurate description of this sphere, as assembled, establishes it as an ideal benchmark for calculational methods and cross-section data files” (Reference 1). While performing the ORSphere experiments care was taken to accurately document component dimensions (±0.0001 inches), masses (±0.01 g), and material data. The experiment was also set up to minimize the amount of structural material in the sphere proximity. Two, correlated spheres were evaluated and judged to be acceptable as criticality benchmark experiments. This evaluation is given in HEU-MET-FAST-100. The second, smaller sphere was used for additional reactor physics measurements. Worth measurements (Reference 1, 2, 3 and 4), the delayed neutron fraction (Reference 3, 4 and 5) and surface material worth coefficient (Reference 1 and 2) are all measured and judged to be acceptable as benchmark data. The prompt neutron decay (Reference 6), relative fission density (Reference 7) and relative neutron importance (Reference 7) were measured, but are not evaluated. Information for the evaluation was compiled from References 1 through 7, the experimental logbooks 8 and 9 ; additional drawings and notes provided by the experimenter; and communication with the lead experimenter, John T. Mihalczo.« less

Science on a Sphere

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

Researchers at the National Oceanic and Atmospheric Administration developed Science on a Sphere to help explain Earth system science to people of all ages. Animated images, ranging from space to ocean temperatures and more, can be seen on this interactive sphere.

Development and validation of new spectrophotometric ratio H-point standard addition method and application to gastrointestinal acting drugs mixtures

NASA Astrophysics Data System (ADS)

Yehia, Ali M.

2013-05-01

New, simple, specific, accurate and precise spectrophotometric technique utilizing ratio spectra is developed for simultaneous determination of two different binary mixtures. The developed ratio H-point standard addition method (RHPSAM) was managed successfully to resolve the spectral overlap in itopride hydrochloride (ITO) and pantoprazole sodium (PAN) binary mixture, as well as, mosapride citrate (MOS) and PAN binary mixture. The theoretical background and advantages of the newly proposed method are presented. The calibration curves are linear over the concentration range of 5-60 μg/mL, 5-40 μg/mL and 4-24 μg/mL for ITO, MOS and PAN, respectively. Specificity of the method was investigated and relative standard deviations were less than 1.5. The accuracy, precision and repeatability were also investigated for the proposed method according to ICH guidelines.

Ionic Asymmetry and Solvent Excluded Volume Effects on Spherical Electric Double Layers: A Density Functional Approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Medasani, Bharat; Ovanesyan, Zaven; Thomas, Dennis G.

In this article we present a classical density functional theory for electrical double layers of spherical macroions that extends the capabilities of conventional approaches by accounting for electrostatic ion correlations, size asymmetry and excluded volume effects. The approach is based on a recent approximation introduced by Hansen-Goos and Roth for the hard sphere excess free energy of inhomogeneous fluids (J. Chem. Phys. 124, 154506). It accounts for the proper and efficient description of the effects of ionic asymmetry and solvent excluded volume, especially at high ion concentrations and size asymmetry ratios including those observed in experimental studies. Additionally, we utilizemore » a leading functional Taylor expansion approximation of the ion density profiles. In addition, we use the Mean Spherical Approximation for multi-component charged hard sphere fluids to account for the electrostatic ion correlation effects. These approximations are implemented in our theoretical formulation into a suitable decomposition of the excess free energy which plays a key role in capturing the complex interplay between charge correlations and excluded volume effects. We perform Monte Carlo simulations in various scenarios to validate the proposed approach, obtaining a good compromise between accuracy and computational cost. We use the proposed computational approach to study the effects of ion size, ion size asymmetry and solvent excluded volume on the ion profiles, integrated charge, mean electrostatic potential, and ionic coordination number around spherical macroions in various electrolyte mixtures. Our results show that both solvent hard sphere diameter and density play a dominant role in the distribution of ions around spherical macroions, mainly for experimental water molarity and size values where the counterion distribution is characterized by a tight binding to the macroion, similar to that predicted by the Stern model.« less

Integrating spheres for improved skin photodynamic therapy

NASA Astrophysics Data System (ADS)

Glennie, Diana L.; Farrell, Thomas J.; Hayward, Joseph E.; Patterson, Michael S.

2010-09-01

The prescribed radiant exposures for photodynamic therapy (PDT) of superficial skin cancers are chosen empirically to maximize the success of the treatment while minimizing adverse reactions for the majority of patients. They do not take into account the wide range of tissue optical properties for human skin, contributing to relatively low treatment success rates. Additionally, treatment times can be unnecessarily long for large treatment areas if the laser power is not sufficient. Both of these concerns can be addressed by the incorporation of an integrating sphere into the irradiation apparatus. The light fluence rate can be increased by as much as 100%, depending on the tissue optical properties. This improvement can be determined in advance of treatment by measuring the reflectance from the tissue through a side port on the integrating sphere, allowing for patient-specific treatment times. The sphere is also effective at improving beam flatness, and reducing the penumbra, creating a more uniform light field. The side port reflectance measurements are also related to the tissue transport albedo, enabling an approximation of the penetration depth, which is useful for real-time light dosimetry.

Dynamical tachyons on fuzzy spheres

DOE Office of Scientific and Technical Information (OSTI.GOV)

Berenstein, David; Institute for Advanced Study, School of Natural Science, Princeton, New Jersey 08540; Trancanelli, Diego

2011-05-15

We study the spectrum of off-diagonal fluctuations between displaced fuzzy spheres in the Berenstein-Maldacena-Nastase plane wave matrix model. The displacement is along the plane of the fuzzy spheres. We find that when two fuzzy spheres intersect at angles, classical tachyons develop and that the spectrum of these modes can be computed analytically. These tachyons can be related to the familiar Nielsen-Olesen instabilities in Yang-Mills theory on a constant magnetic background. Many features of the problem become more apparent when we compare with maximally supersymmetric Yang-Mills theory on a sphere, of which this system is a truncation. We also set upmore » a simple oscillatory trajectory on the displacement between the fuzzy spheres and study the dynamics of the modes as they become tachyonic for part of the oscillations. We speculate on their role regarding the possible thermalization of the system.« less

Carbonaceous spheres—an unusual template for solid metal oxide mesoscale spheres: Application to ZnO spheres

NASA Astrophysics Data System (ADS)

Patrinoiu, Greta; Calderón-Moreno, Jose Maria; Culita, Daniela C.; Birjega, Ruxandra; Ene, Ramona; Carp, Oana

2013-06-01

A green template route for the synthesis of mesoscale solid ZnO spheres was ascertained. The protocol involves a double coating of the carbonaceous spheres with successive layers of zinc-containing species by alternating a non-ultrasound and ultrasound-assisted deposition, followed by calcination treatments. The composites were characterized by FTIR spectroscopy, thermal analysis, scanning electron microscopy while the obtained ZnO spheres by X-ray diffraction, Raman spectroscopy, scanning and transmission electron microscopy, N2 adsorption-desorption isotherms and photoluminescence investigations. A growth mechanism of the solid spheres is advanced based on these results. While the spheres' diameters and the mean size values of ZnO are independent on deposition order, the surface area and the external porosity are fairly dependent. The photoluminescence measurements showed interesting emission features, with emission bands in the violet to orange region. The spheres present high photocatalytical activity towards the degradation of phenol under UV irradiation, the main reaction being its mineralization.

SPHERES Vertigo

NASA Image and Video Library

2014-07-25

ISS040-E-079355 (25 July 2014) --- In the International Space Station?s Kibo laboratory, NASA astronaut Steve Swanson (foreground), Expedition 40 commander; and European Space Agency astronaut Alexander Gerst, flight engineer, conduct a session with a trio of soccer-ball-sized robots known as the Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The free-flying robots were equipped with stereoscopic goggles called the Visual Estimation and Relative Tracking for Inspection of Generic Objects, or VERTIGO, to enable the SPHERES to perform relative navigation based on a 3D model of a target object.

SPHERES Vertigo

NASA Image and Video Library

2014-07-25

ISS040-E-079129 (25 July 2014) --- In the International Space Station?s Kibo laboratory, NASA astronaut Steve Swanson (left), Expedition 40 commander; and European Space Agency astronaut Alexander Gerst, flight engineer, conduct a session with a trio of soccer-ball-sized robots known as the Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The free-flying robots were equipped with stereoscopic goggles called the Visual Estimation and Relative Tracking for Inspection of Generic Objects, or VERTIGO, to enable the SPHERES to perform relative navigation based on a 3D model of a target object.

SPHERES Vertigo

NASA Image and Video Library

2014-07-25

ISS040-E-079910 (25 July 2014) --- In the International Space Station?s Kibo laboratory, NASA astronaut Steve Swanson (left), Expedition 40 commander; and European Space Agency astronaut Alexander Gerst, flight engineer, conduct a session with a trio of soccer-ball-sized robots known as the Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The free-flying robots were equipped with stereoscopic goggles called the Visual Estimation and Relative Tracking for Inspection of Generic Objects, or VERTIGO, to enable the SPHERES to perform relative navigation based on a 3D model of a target object.

SPHERES Vertigo

NASA Image and Video Library

2014-07-25

ISS040-E-079332 (25 July 2014) --- In the International Space Station?s Kibo laboratory, NASA astronaut Steve Swanson (foreground), Expedition 40 commander; and European Space Agency astronaut Alexander Gerst, flight engineer, conduct a session with a trio of soccer-ball-sized robots known as the Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES. The free-flying robots were equipped with stereoscopic goggles called the Visual Estimation and Relative Tracking for Inspection of Generic Objects, or VERTIGO, to enable the SPHERES to perform relative navigation based on a 3D model of a target object.

Beneficial effect of mixture of additives amendment on enzymatic activities, organic matter degradation and humification during biosolids co-composting.

PubMed

Awasthi, Mukesh Kumar; Wang, Quan; Chen, Hongyu; Awasthi, Sanjeev Kumar; Wang, Meijing; Ren, Xiuna; Zhao, Junchao; Zhang, Zengqiang

2018-01-01

The objective of this study was to identify the effect of mixture of additives to improve the enzymatic activities, organic matter humification and diminished the bioavailability of heavy metals (HMs) during biosolids co-composting. In this study, zeolite (Z) (10%, 15% and 30%) with 1%lime (L) (dry weight basis of biosolids) was blended into the mixture of biosolids and wheat straw, respectively. The without any amendment and 1%lime applied treatments were run for comparison (Control). The Z+L addition resulted rapid organic matter degradation and humification with maximum enzymatic activities. In addition, higher dosage of Z+1%L amendment reduced the bioavailability of HMs (Cu and Zn) and improved the end product quality as compared to control and 1%L applied treatments. However, the 30%Z+1%L applied treatment showed maximum humification and low bioavailability of HMs but considering the economic feasibility and compost quality results, the treatment with 10%Z+1%L is recommended for biosolids co-composting. Copyright © 2017 Elsevier Ltd. All rights reserved.

Mass measurement of 1 kg silicon spheres to establish a density standard

NASA Astrophysics Data System (ADS)

Mizushima, S.; Ueki, M.; Fujii, K.

2004-04-01

Air buoyancy causes a significant systematic effect in precision mass determination of 1 kg silicon spheres. In order to correct this effect accurately, mass measurement of the silicon sphere was conducted using buoyancy artefacts; additionally, in order to stabilize atmospheric conditions, we used a vacuum chamber in which a mass comparator had been installed. The silicon sphere was also weighed in vacuum to verify the air buoyancy correction. Mass differences measured in air and in vacuum showed good agreement with each other in spite of the desorption effect from weight surfaces. Furthermore, the result of weighing under vacuum conditions demonstrated better repeatability than that obtained in air.

Experiment SPHERE status 2008

NASA Astrophysics Data System (ADS)

Shaulov, S. B.; Besshapov, S. P.; Kabanova, N. V.; Sysoeva, T. I.; Antonov, R. A.; Anyuhina, A. M.; Bronvech, E. A.; Chernov, D. V.; Galkin, V. I.; Tkaczyk, W.; Finger, M.; Sonsky, M.

2009-12-01

The expedition carried out in March, 2008 to Lake Baikal became an important stage in the development of the SPHERE experiment. During the expedition the SPHERE-2 installation was hoisted, for the first time, on a tethered balloon, APA, to a height of 700 m over the lake surface covered with ice and snow. A series of test measurements were made. Preliminary results of the data processing are presented. The next plan of the SPHERE experiment is to begin a set of statistics for constructing the CR spectrum in the energy range 10-10 eV.

Experimental study of the oscillation of spheres in an acoustic levitator.

PubMed

Andrade, Marco A B; Pérez, Nicolás; Adamowski, Julio C

2014-10-01

The spontaneous oscillation of solid spheres in a single-axis acoustic levitator is experimentally investigated by using a high speed camera to record the position of the levitated sphere as a function of time. The oscillations in the axial and radial directions are systematically studied by changing the sphere density and the acoustic pressure amplitude. In order to interpret the experimental results, a simple model based on a spring-mass system is applied in the analysis of the sphere oscillatory behavior. This model requires the knowledge of the acoustic pressure distribution, which was obtained numerically by using a linear finite element method (FEM). Additionally, the linear acoustic pressure distribution obtained by FEM was compared with that measured with a laser Doppler vibrometer. The comparison between numerical and experimental pressure distributions shows good agreement for low values of pressure amplitude. When the pressure amplitude is increased, the acoustic pressure distribution becomes nonlinear, producing harmonics of the fundamental frequency. The experimental results of the spheres oscillations for low pressure amplitudes are consistent with the results predicted by the simple model based on a spring-mass system.

New Insights into Hard Phases of CoCrMo Metal-on-Metal Hip Replacements

PubMed Central

Liao, Y.; Pourzal, R.; Stemmer, P.; Wimmer, M.A.; Jacobs, J.J.; Fischer, A.; Marks, L. D.

2012-01-01

The microstructural and mechanical properties of the hard phases in CoCrMo prosthetic alloys in both cast and wrought conditions were examined using transmission electron microscopy and nanoindentation. Besides the known carbides of M23C6-type (M=Cr, Mo, Co) and M6C-type which are formed by either eutectic solidification or precipitation, a new mixed-phase hard constituent has been found in the cast alloys, which is composed of ~100 nm fine grains. The nanosized grains were identified to be mostly of M23C6 type using nano-beam precession electron diffraction, and the chemical composition varied from grain to grain being either Cr- or Co-rich. In contrast, the carbides within the wrought alloy having the same M23C6 structure were homogeneous, which can be attributed to the repeated heating and deformation steps. Nanoindentation measurements showed that the hardness of the hard phase mixture in the cast specimen was ~15.7 GPa, while the M23C6 carbides in the wrought alloy were twice as hard (~30.7 GPa). The origin of the nanostructured hard phase mixture was found to be related to slow cooling during casting. Mixed hard phases were produced at a cooling rate of 0.2 °C/s, whereas single phase carbides were formed at a cooling rate of 50 °C/s. This is consistent with sluggish kinetics and rationalizes different and partly conflicting microstructural results in the literature, and could be a source of variations in the performance of prosthetic devices in-vivo. PMID:22659365

Determining a Robust D-Optimal Design for Testing for Departure from Additivity in a Mixture of Four Perfluoroalkyl Acids.

EPA Science Inventory

Our objective is to determine an optimal experimental design for a mixture of perfluoroalkyl acids (PFAAs) that is robust to the assumption of additivity. PFAAs are widely used in consumer products and industrial applications. The presence and persistence of PFAAs, especially in ...

Liquid hydrogen sphere project

NASA Image and Video Library

2011-06-22

A 107,000-gallon liquid hydrogen sphere no longer needed at Stennis Space Center is barged through the facility locks June 21. The rocket engine test facility has teamed with the Mississippi Department of Marine Resource to place the sphere in offshore waters as an artificial reef.

Effects of Mn addition on microstructure and hardness of Al-12.6Si alloy

NASA Astrophysics Data System (ADS)

Biswas, Prosanta; Patra, Surajit; Mondal, Manas Kumar

2018-03-01

In this work, eutectic Al-12.6Si alloy with and without manganese (Mn) have been developed through gravity casting route. The effect of Mn concentration (0.0 wt.%, 1 wt%, 2 wt% and 3 wt%) on microstructural morphology and hardness property of the alloy has been investigated. The eutectic Al-12.6 Si alloy exhibits the presence of combine plate, needle and rod-like eutectic silicon phase with very sharp corners and coarser primary silicon particles within the α-Al phase. In addition of 1wt.% of Mn in the eutectic Al-12.6Si alloy, sharp corners of the primary Si and needle-like eutectic Si are became blunt and particles size is reduced. Further, increase in Mn concentration (2.0 wt.%) in the Al-12.6Si alloy, irregular plate shape Al6(Mn,Fe) intermetallics are formed inside the α-Al phase, but the primary and eutectic phase morphology is similar to the eutectic Al-12.6Si alloy. The volume fraction of Al6(Mn,Fe) increases and Al6(Mn,Fe) particles appear as like chain structure in the alloy with 3 wt.% Mn. An increase in Mn concentration in the Al-12.6Si alloys result in the increase in bulk hardness of the alloy as an effects of microstructure modification as well as the presence of harder Al6(Mn,Fe) phase in the developed alloy.

Eddy currents in a conducting sphere

NASA Technical Reports Server (NTRS)

Bergman, John; Hestenes, David

1986-01-01

This report analyzes the eddy current induced in a solid conducting sphere by a sinusoidal current in a circular loop. Analytical expressions for the eddy currents are derived as a power series in the vectorial displacement of the center of the sphere from the axis of the loop. These are used for first order calculations of the power dissipated in the sphere and the force and torque exerted on the sphere by the electromagnetic field of the loop.

Hierarchical Self-Organization of Perylene Bisimides into Supramolecular Spheres and Periodic Arrays Thereof.

PubMed

Sahoo, Dipankar; Peterca, Mihai; Aqad, Emad; Partridge, Benjamin E; Heiney, Paul A; Graf, Robert; Spiess, Hans W; Zeng, Xiangbing; Percec, Virgil

2016-11-09

Perylene bisimide derivatives (PBIs) are known to form only columnar or lamellar assemblies. There is no known example of a PBI self-assembling into a supramolecular sphere. Therefore, periodic and quasiperiodic arrays generated from spherical assemblies produced from PBIs are also not known. Here, a PBI functionalized at its imide groups with a second generation self-assembling dendron is reported to self-assemble into supramolecular spheres. These spheres self-organize in a body-centered cubic (BCC) periodic array, rarely encountered for self-assembling dendrons but often encountered in block copolymers. These supramolecular spheres also assemble into a columnar hexagonal array in which the supramolecular columns are unexpectedly and unprecedentedly made from spheres. At lower temperature, two additional columnar hexagonal phases consisting of symmetric and asymmetric tetrameric crowns of PBI are observed. Structural and retrostructural analysis via X-ray diffraction (XRD), molecular modeling, molecular simulation, and solid state NMR suggests that inversion of the symmetric tetrameric crowns at high temperature mediates their transformation into supramolecular spheres. The tetrameric crowns of PBIs are able to form an isotropic sphere in the cubic phase due to rapid molecular motion at high temperature, unobservable by XRD but demonstrated by solid state NMR studies. This mechanism of hierarchical self-organization of PBI into supramolecular spheres is most probably general and can be applied to other related planar molecules to generate new functions.

Hopkins during SPHERES Slosh Run

NASA Image and Video Library

2014-01-22

ISS038-E-033884 (22 Jan. 2014) --- In the International Space Station's Kibo laboratory, NASA astronaut Mike Hopkins, Expedition 38 flight engineer, holds a plastic container partially filled with green-colored water which will be used in a new experiment using the soccer-ball-sized, free-flying satellites known as Synchronized Position Hold, Engage, Reorient, Experimental Satellites, or SPHERES, which are already on the station. For the SPHERES-Slosh experiment, two SPHERES robots are attached to opposite ends of a metal frame holding the plastic tank with the green-colored water. The new hardware for the SPHERES-Slosh study was delivered to the station aboard Orbital Sciences' Cygnus cargo craft on Jan. 12.

SPHERES experiment session

NASA Image and Video Library

2007-03-24

ISS014-E-17880 (24 March 2007) --- This medium close-up view shows three bowling-ball-sized free-flying satellites called Synchronized Position Hold, Engage, Reorient, Experimental Satellites (SPHERES) in the Destiny laboratory of the International Space Station. SPHERES were designed to test control algorithms for spacecraft by performing autonomous rendezvous and docking maneuvers inside the station. The results are important for multi-body control and in designing constellation and array spacecraft configurations.

Development and validation of new spectrophotometric ratio H-point standard addition method and application to gastrointestinal acting drugs mixtures.

PubMed

Yehia, Ali M

2013-05-15

New, simple, specific, accurate and precise spectrophotometric technique utilizing ratio spectra is developed for simultaneous determination of two different binary mixtures. The developed ratio H-point standard addition method (RHPSAM) was managed successfully to resolve the spectral overlap in itopride hydrochloride (ITO) and pantoprazole sodium (PAN) binary mixture, as well as, mosapride citrate (MOS) and PAN binary mixture. The theoretical background and advantages of the newly proposed method are presented. The calibration curves are linear over the concentration range of 5-60 μg/mL, 5-40 μg/mL and 4-24 μg/mL for ITO, MOS and PAN, respectively. Specificity of the method was investigated and relative standard deviations were less than 1.5. The accuracy, precision and repeatability were also investigated for the proposed method according to ICH guidelines. Copyright © 2013 Elsevier B.V. All rights reserved.

Science on a Sphere exhibit

NASA Image and Video Library

2009-03-31

Students from Xavier University Preparatory School in New Orleans view the newest exhibit at StenniSphere, the visitor center at NASA's John C. Stennis Space Center - Science on a Sphere, a 68-inch global presentation of planetary data. StenniSphere is only the third NASA visitor center to offer the computer system, which uses four projectors to display data on a globe and present a dynamic, revolving, animated view of Earth and other planets.

Science on a Sphere exhibit

NASA Technical Reports Server (NTRS)

2009-01-01

Students from Xavier University Preparatory School in New Orleans view the newest exhibit at StenniSphere, the visitor center at NASA's John C. Stennis Space Center - Science on a Sphere, a 68-inch global presentation of planetary data. StenniSphere is only the third NASA visitor center to offer the computer system, which uses four projectors to display data on a globe and present a dynamic, revolving, animated view of Earth and other planets.

Phase behaviour of the symmetric binary mixture from thermodynamic perturbation theory.

PubMed

Dorsaz, N; Foffi, G

2010-03-17

We study the phase behaviour of symmetric binary mixtures of hard core Yukawa (HCY) particles via thermodynamic perturbation theory (TPT). We show that all the topologies of phase diagram reported for the symmetric binary mixtures are correctly reproduced within the TPT approach. In a second step we use the capability of TPT to be straightforwardly extended to mixtures that are nonsymmetric in size. Starting from mixtures that belong to the different topologies of symmetric binary mixtures we investigate the effect on the phase behaviour when an asymmetry in the diameters of the two components is introduced. Interestingly, when the energy of interaction between unlike particles is weaker than the interaction between like particles, the propensity for the solution to demix is found to increase strongly with size asymmetry.

The electromagnetic radiation from simple sources in the presence of a homogeneous dielectric sphere

NASA Technical Reports Server (NTRS)

Mason, V. B.

1973-01-01

In this research, the effect of a homogeneous dielectric sphere on the electromagnetic radiation from simple sources is treated as a boundary value problem, and the solution is obtained by the technique of dyadic Green's functions. Exact representations of the electric fields in the various regions due to a source located inside, outside, or on the surface of a dielectric sphere are formulated. Particular attention is given to the effect of sphere size, source location, dielectric constant, and dielectric loss on the radiation patterns and directivity of small spheres (less than 5 wavelengths in diameter) using the Huygens' source excitation. The computed results are found to closely agree with those measured for waveguide-excited plexiglas spheres. Radiation patterns for an extended Huygens' source and for curved electric dipoles located on the sphere's surface are also presented. The resonance phenomenon associated with the dielectric sphere is studied in terms of the modal representation of the radiated fields. It is found that when the sphere is excited at certain frequencies, much of the energy is radiated into the sidelobes. The addition of a moderate amount of dielectric loss, however, quickly attenuates this resonance effect. A computer program which may be used to calculate the directivity and radiation pattern of a Huygens' source located inside or on the surface of a lossy dielectric sphere is listed.

Disordered hyperuniformity in two-component nonadditive hard-disk plasmas

NASA Astrophysics Data System (ADS)

Lomba, Enrique; Weis, Jean-Jacques; Torquato, Salvatore

2017-12-01