Applications of the second virial coefficient: protein crystallization and solubility

PubMed Central

Wilson, William W.; DeLucas, Lawrence J.

2014-01-01

This article begins by highlighting some of the ground-based studies emanating from NASA’s Microgravity Protein Crystal Growth (PCG) program. This is followed by a more detailed discussion of the history of and the progress made in one of the NASA-funded PCG investigations involving the use of measured second virial coefficients (B values) as a diagnostic indicator of solution conditions conducive to protein crystallization. A second application of measured B values involves the determination of solution conditions that improve or maximize the solubility of aqueous and membrane proteins. These two important applications have led to several technological improvements that simplify the experimental expertise required, enable the measurement of membrane proteins and improve the diagnostic capability and measurement throughput. PMID:24817708

Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer

NASA Astrophysics Data System (ADS)

Song, Bo; Waldrop, Jonathan M.; Wang, Xiaopo; Patkowski, Konrad

2018-01-01

We have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus perturbative triples method with very large basis sets up to augmented correlation-consistent sextuple zeta as well as the corrections for core-core and core-valence correlation and relativistic effects. The analytical function of polarizability and our recently constructed reference interatomic potential [J. M. Waldrop et al., J. Chem. Phys. 142, 204307 (2015)] were used to predict the thermophysical and electromagnetic properties of krypton gas. The second pressure, acoustic, and dielectric virial coefficients were computed for the temperature range of 116 K-5000 K using classical statistical mechanics supplemented with high-order quantum corrections. The virial coefficients calculated were compared with the generally less precise available experimental data as well as with values computed from other potentials in the literature {in particular, the recent highly accurate potential of Jäger et al. [J. Chem. Phys. 144, 114304 (2016)]}. The detailed examination in this work suggests that the present theoretical prediction can be applied as reference values in disciplines involving thermophysical and electromagnetic properties of krypton gas.

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.

Path-Integral Monte Carlo Determination of the Fourth-Order Virial Coefficient for a Unitary Two-Component Fermi Gas with Zero-Range Interactions

NASA Astrophysics Data System (ADS)

Yan, Yangqian; Blume, D.

2016-06-01

The unitary equal-mass Fermi gas with zero-range interactions constitutes a paradigmatic model system that is relevant to atomic, condensed matter, nuclear, particle, and astrophysics. This work determines the fourth-order virial coefficient b4 of such a strongly interacting Fermi gas using a customized ab initio path-integral Monte Carlo (PIMC) algorithm. In contrast to earlier theoretical results, which disagreed on the sign and magnitude of b4 , our b4 agrees within error bars with the experimentally determined value, thereby resolving an ongoing literature debate. Utilizing a trap regulator, our PIMC approach determines the fourth-order virial coefficient by directly sampling the partition function. An on-the-fly antisymmetrization avoids the Thomas collapse and, combined with the use of the exact two-body zero-range propagator, establishes an efficient general means to treat small Fermi systems with zero-range interactions.

Extended law of corresponding states for protein solutions

NASA Astrophysics Data System (ADS)

Platten, Florian; Valadez-Pérez, Néstor E.; Castañeda-Priego, Ramón; Egelhaaf, Stefan U.

2015-05-01

The so-called extended law of corresponding states, as proposed by Noro and Frenkel [J. Chem. Phys. 113, 2941 (2000)], involves a mapping of the phase behaviors of systems with short-range attractive interactions. While it has already extensively been applied to various model potentials, here we test its applicability to protein solutions with their complex interactions. We successfully map their experimentally determined metastable gas-liquid binodals, as available in the literature, to the binodals of short-range square-well fluids, as determined by previous as well as new Monte Carlo simulations. This is achieved by representing the binodals as a function of the temperature scaled with the critical temperature (or as a function of the reduced second virial coefficient) and the concentration scaled by the cube of an effective particle diameter, where the scalings take into account the attractive and repulsive contributions to the interaction potential, respectively. The scaled binodals of the protein solutions coincide with simulation data of the adhesive hard-sphere fluid. Furthermore, once the repulsive contributions are taken into account by the effective particle diameter, the temperature dependence of the reduced second virial coefficients follows a master curve that corresponds to a linear temperature dependence of the depth of the square-well potential. We moreover demonstrate that, based on this approach and cloud-point measurements only, second virial coefficients can be estimated, which we show to agree with values determined by light scattering or by Derjaguin-Landau-Verwey-Overbeek (DLVO)-based calculations.

Extended law of corresponding states for protein solutions.

PubMed

Platten, Florian; Valadez-Pérez, Néstor E; Castañeda-Priego, Ramón; Egelhaaf, Stefan U

2015-05-07

The so-called extended law of corresponding states, as proposed by Noro and Frenkel [J. Chem. Phys. 113, 2941 (2000)], involves a mapping of the phase behaviors of systems with short-range attractive interactions. While it has already extensively been applied to various model potentials, here we test its applicability to protein solutions with their complex interactions. We successfully map their experimentally determined metastable gas-liquid binodals, as available in the literature, to the binodals of short-range square-well fluids, as determined by previous as well as new Monte Carlo simulations. This is achieved by representing the binodals as a function of the temperature scaled with the critical temperature (or as a function of the reduced second virial coefficient) and the concentration scaled by the cube of an effective particle diameter, where the scalings take into account the attractive and repulsive contributions to the interaction potential, respectively. The scaled binodals of the protein solutions coincide with simulation data of the adhesive hard-sphere fluid. Furthermore, once the repulsive contributions are taken into account by the effective particle diameter, the temperature dependence of the reduced second virial coefficients follows a master curve that corresponds to a linear temperature dependence of the depth of the square-well potential. We moreover demonstrate that, based on this approach and cloud-point measurements only, second virial coefficients can be estimated, which we show to agree with values determined by light scattering or by Derjaguin-Landau-Verwey-Overbeek (DLVO)-based calculations.

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

Virial Coefficients for the Liquid Argon

NASA Astrophysics Data System (ADS)

Korth, Micheal; Kim, Saesun

2014-03-01

We begin with a geometric model of hard colliding spheres and calculate probability densities in an iterative sequence of calculations that lead to the pair correlation function. The model is based on a kinetic theory approach developed by Shinomoto, to which we added an interatomic potential for argon based on the model from Aziz. From values of the pair correlation function at various values of density, we were able to find viral coefficients of liquid argon. The low order coefficients are in good agreement with theoretical hard sphere coefficients, but appropriate data for argon to which these results might be compared is difficult to find.

Simple relationship between the virial-route hypernetted-chain and the compressibility-route Percus-Yevick values of the fourth virial coefficient.

PubMed

Santos, Andrés; Manzano, Gema

2010-04-14

As is well known, approximate integral equations for liquids, such as the hypernetted chain (HNC) and Percus-Yevick (PY) theories, are in general thermodynamically inconsistent in the sense that the macroscopic properties obtained from the spatial correlation functions depend on the route followed. In particular, the values of the fourth virial coefficient B(4) predicted by the HNC and PY approximations via the virial route differ from those obtained via the compressibility route. Despite this, it is shown in this paper that the value of B(4) obtained from the virial route in the HNC theory is exactly three halves the value obtained from the compressibility route in the PY theory, irrespective of the interaction potential (whether isotropic or not), the number of components, and the dimensionality of the system. This simple relationship is confirmed in one-component systems by analytical results for the one-dimensional penetrable-square-well model and the three-dimensional penetrable-sphere model, as well as by numerical results for the one-dimensional Lennard-Jones model, the one-dimensional Gaussian core model, and the three-dimensional square-well model.

The osmotic virial formulation of the free energy of polymer mixing.

PubMed

Bosse, August W; Douglas, Jack F

2015-09-14

We derive an alternative formulation of the free energy of polymer mixing in terms of an osmotic virial expansion. Starting from a generalized free energy of mixing, and the assumption that the internal energy of mixing is analytic in the polymer composition variable, we demonstrate that the free energy of mixing can be represented as an infinite series in the osmotic virial coefficients. This osmotic virial formulation is consistent with, but more general than, a relationship derived for polymer blends with structured monomers by Dudowicz, Freed, and Douglas [J. Chem. Phys. 116, 9983 (2002)] and Douglas, Dudowicz, and Freed [J. Chem. Phys. 127, 224901 (2007)].

Path integral Monte Carlo determination of the fourth-order virial coefficient for unitary two-component Fermi gas with zero-range interactions

NASA Astrophysics Data System (ADS)

Yan, Yangqian; Blume, D.

2016-05-01

The unitary equal-mass Fermi gas with zero-range interactions constitutes a paradigmatic model system that is relevant to atomic, condensed matter, nuclear, particle, and astro physics. This work determines the fourth-order virial coefficient b4 of such a strongly-interacting Fermi gas using a customized ab inito path integral Monte Carlo (PIMC) algorithm. In contrast to earlier theoretical results, which disagreed on the sign and magnitude of b4, our b4 agrees with the experimentally determined value, thereby resolving an ongoing literature debate. Utilizing a trap regulator, our PIMC approach determines the fourth-order virial coefficient by directly sampling the partition function. An on-the-fly anti-symmetrization avoids the Thomas collapse and, combined with the use of the exact two-body zero-range propagator, establishes an efficient general means to treat small Fermi systems with zero-range interactions. We gratefully acknowledge support by the NSF.

Path-Integral Monte Carlo Determination of the Fourth-Order Virial Coefficient for a Unitary Two-Component Fermi Gas with Zero-Range Interactions.

PubMed

Yan, Yangqian; Blume, D

2016-06-10

The unitary equal-mass Fermi gas with zero-range interactions constitutes a paradigmatic model system that is relevant to atomic, condensed matter, nuclear, particle, and astrophysics. This work determines the fourth-order virial coefficient b_{4} of such a strongly interacting Fermi gas using a customized ab initio path-integral Monte Carlo (PIMC) algorithm. In contrast to earlier theoretical results, which disagreed on the sign and magnitude of b_{4}, our b_{4} agrees within error bars with the experimentally determined value, thereby resolving an ongoing literature debate. Utilizing a trap regulator, our PIMC approach determines the fourth-order virial coefficient by directly sampling the partition function. An on-the-fly antisymmetrization avoids the Thomas collapse and, combined with the use of the exact two-body zero-range propagator, establishes an efficient general means to treat small Fermi systems with zero-range interactions.

Short-time self-diffusion coefficient of a particle in a colloidal suspension bounded by a microchannel: Virial expansions and simulation

NASA Astrophysics Data System (ADS)

Kȩdzierski, Marcin; Wajnryb, Eligiusz

2011-10-01

Self-diffusion of colloidal particles confined to a cylindrical microchannel is considered theoretically and numerically. Virial expansion of the self-diffusion coefficient is performed. Two-body and three-body hydrodynamic interactions are evaluated with high precision using the multipole method. The multipole expansion algorithm is also used to perform numerical simulations of the self-diffusion coefficient, valid for all possible particle packing fractions. Comparison with earlier results shows that the widely used method of reflections is insufficient for calculations of hydrodynamic interactions even for small packing fractions and small particles radii, contrary to the prevalent opinion.

Osmotic pressures and second virial coefficients for aqueous saline solutions of lysozyme

DOE PAGES

Moon, Y. U.; Anderson, C. O.; Blanch, H. W.; ...

2000-03-27

Experimental data at 25 °C are reported for osmotic pressures of aqueous solutions containing lysozyme and any one of the following salts: ammonium sulfate, ammonium oxalate and ammonium phosphate at ionic strength 1 or 3M. Data were obtained using a Wescor Colloid Membrane Osmometer at lysozyme concentrations from about 4 to 20 grams per liter at pH 4, 7 or 8. Osmotic second virial coefficients for lysozyme were calculated from the osmotic-pressure data. All coefficients were negative, increasing in magnitude with ionic strength. Furthermore, tesults are insensitive to the nature of the anion, but rise slightly in magnitude as themore » size of the anion increases.« less

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.

Sound-velocity measurements for HFC-134a and HFC-152a with a spherical resonator

NASA Astrophysics Data System (ADS)

Hozumi, T.; Koga, T.; Sato, H.; Watanabe, K.

1993-07-01

A spherical acoustic resonator was developed for measuring sound velocities in the gaseous phase and ideal-gas specific heats for new refrigerants. The radius of the spherical resonator, being about 5 cm, was determined by measuring sound velocities in gaseous argon at temperatures from 273 to 348 K and pressures up to 240 kPa. The measurements of 23 sound velocities in gaseous HFC-134a (1,1,1,2-tetrafluoroethane) at temperatures of 273 and 298 K and pressures from 10 to 250 kPa agree well with the measurements of Goodwin and Moldover. In addition, 92 sound velocities in gaseous HFC-152a (1,1-difluoroethane) with an accuracy of ±0.01% were measured at temperatures from 273 to 348 K and pressures up to 250 kPa. The ideal-gas specific heats as well as the second acoustic virial coefficients have been obtained for both these important alternative refrigerants. The second virial coefficients for HFC-152a derived from the present sound velocity measurements agree extremely well with the reported second virial coefficient values obtained with a Burnett apparatus.

A potential for overestimating the absolute magnitudes of second virial coefficients by small-angle X-ray scattering.

PubMed

Scott, David J; Patel, Trushar R; Winzor, Donald J

2013-04-15

Theoretical consideration is given to the effect of cosolutes (including buffer and electrolyte components) on the determination of second virial coefficients for proteins by small-angle X-ray scattering (SAXS)-a factor overlooked in current analyses in terms of expressions for a two-component system. A potential deficiency of existing practices is illustrated by reassessment of published results on the effect of polyethylene glycol concentration on the second virial coefficient for urate oxidase. This error reflects the substitution of I(0,c3,0), the scattering intensity in the limit of zero scattering angle and solute concentration, for I(0,0,0), the corresponding parameter in the limit of zero cosolute concentration (c3) as well. Published static light scattering results on the dependence of the apparent molecular weight of ovalbumin on buffer concentration are extrapolated to zero concentration to obtain the true value (M2) and thereby establish the feasibility of obtaining the analogous SAXS parameter, I(0,0,0), experimentally. Copyright © 2013 Elsevier Inc. All rights reserved.

Theoretical Assessment of Compressibility Factor of Gases by Using Second Virial Coefficient

NASA Astrophysics Data System (ADS)

Mamedov, Bahtiyar A.; Somuncu, Elif; Askerov, Iskender M.

2018-01-01

We present a new analytical approximation for determining the compressibility factor of real gases at various temperature values. This algorithm is suitable for the accurate evaluation of the compressibility factor using the second virial coefficient with a Lennard-Jones (12-6) potential. Numerical examples are presented for the gases H2, N2, He, CO2, CH4 and air, and the results are compared with other studies in the literature. Our results showed good agreement with the data in the literature. The consistency of the results demonstrates the effectiveness of our analytical approximation for real gases.

On the interatomic potentials for noble gas mixtures

NASA Astrophysics Data System (ADS)

Watanabe, Kyoko; Allnatt, A. R.; Meath, William J.

1982-07-01

Recently, a relatively simple scheme for the construction of isotropic intermolecular potentials has been proposed and tested for the like species interactions involving He, Ne, Ar, Kr and H 2. The model potential has an adjustable parameter which controls the balance between its exchange and Coulomb energy components. The representation of the Coulomb energy contains a damped multipolar dispersion energy series (which is truncated through O( R-10) and provides additional flexibility through adjustment of the dispersion energy coefficients, particularly C8 and C10, within conservative error estimates. In this paper the scheme is tested further by application to interactions involving unlike noble gas atoms where the parameters in the potential model are determined by fitting mixed second virial coefficient data as a function of temperature. Generally the approach leads to potential of accuracy comparable to the best available literature potentials which are usually determined using a large base of experimental and theoretical input data. Our results also strongly indicate the need of high quality virial data.

Canonical partition functions: ideal quantum gases, interacting classical gases, and interacting quantum gases

NASA Astrophysics Data System (ADS)

Zhou, Chi-Chun; Dai, Wu-Sheng

2018-02-01

In statistical mechanics, for a system with a fixed number of particles, e.g. a finite-size system, strictly speaking, the thermodynamic quantity needs to be calculated in the canonical ensemble. Nevertheless, the calculation of the canonical partition function is difficult. In this paper, based on the mathematical theory of the symmetric function, we suggest a method for the calculation of the canonical partition function of ideal quantum gases, including ideal Bose, Fermi, and Gentile gases. Moreover, we express the canonical partition functions of interacting classical and quantum gases given by the classical and quantum cluster expansion methods in terms of the Bell polynomial in mathematics. The virial coefficients of ideal Bose, Fermi, and Gentile gases are calculated from the exact canonical partition function. The virial coefficients of interacting classical and quantum gases are calculated from the canonical partition function by using the expansion of the Bell polynomial, rather than calculated from the grand canonical potential.

Reproducibility of the Helium-3 Constant-Volume Gas Thermometry and New Data Down to 1.9 K at NMIJ/AIST

NASA Astrophysics Data System (ADS)

Nakano, Tohru; Shimazaki, Takeshi; Tamura, Osamu

2017-07-01

This study confirms reproducibility of the International Temperature Scale of 1990 (ITS-90) realized by interpolation using the constant-volume gas thermometer (CVGT) of National Metrology Institute of Japan (NMIJ)/AIST with 3He as the working gas from 3 K to 24.5561 K by comparing the newly obtained results and those of earlier reports, indicating that the CVGT has retained its capability after renovation undertaken since strong earthquakes struck Japan. The thermodynamic temperature T is also obtained using the single-isotherm fit to four working gas densities (127 mol\\cdot m^{-3}, 145 mol\\cdot m^{-3}, 171 mol\\cdot m^{-3} and 278 mol\\cdot m^{-3}) down to 1.9 K, using the triple point temperature of Ne as a reference temperature. In this study, only the second virial coefficient is taken into account for the single-isotherm fit. Differences between T and the ITS-90 temperature, T-T_{90}, reported in earlier works down to 3 K were confirmed in this study. At the temperatures below 3 K down to 2.5 K, T-T_{90} is much smaller than the standard combined uncertainty of thermodynamic temperature measurement. However, T- T_{90} seems to increase with decreasing temperature below 2.5 K down to 1.9 K, although still within the standard combined uncertainty of thermodynamic temperature measurement. In this study, T is obtained also from the CVGT with a single gas density of 278 mol\\cdot m^{-3} using the triple-point temperature of Ne as a reference temperature by making correction for the deviation from the ideal gas using theoretical values of the second and third virial coefficients down to 2.6 K, which is the lowest temperature of the theoretical values of the third virial coefficient. T values obtained using this method agree well with those obtained from the single-isotherm fit. We also found that the second virial coefficient obtained by the single-isotherm fit to experimental results agrees well with that obtained by the single-isotherm fit to the theoretically expected behavior of 3He gas with the theoretical second and third virial coefficients at four gas densities used in the present work.

Determining the Intermolecular Potential Energy in a Gas: A Physical Chemistry Experiment

ERIC Educational Resources Information Center

Olbregts, J.; Walgraeve, J. P.

1976-01-01

Describes an experiment in which gas viscosity coefficients over a large temperature range are used to determine the parameters of the intermolecular potential energy and other properties such as virial coefficients. (MLH)

A comparative study of monoclonal antibodies. 1. Phase behavior and protein-protein interactions

PubMed Central

Lewus, Rachael A.; Levy, Nicholas E.; Lenhoff, Abraham M.; Sandler, Stanley I.

2018-01-01

Protein phase behavior is involved in numerous aspects of downstream processing, either by design as in crystallization or precipitation processes, or as an undesired effect, such as aggregation. This work explores the phase behavior of eight monoclonal antibodies (mAbs) that exhibit liquid-liquid separation, aggregation, gelation, and crystallization. The phase behavior has been studied systematically as a function of a number of factors, including solution composition and pH, in order to explore the degree of variability among different antibodies. Comparisons of the locations of phase boundaries show consistent trends as a function of solution composition; however, changing the solution pH has different effects on each of the antibodies studied. Furthermore, the types of dense phases formed varied among the antibodies. Protein-protein interactions, as reflected by values of the osmotic second virial coefficient, are used to correlate the phase behavior. The primary findings are that values of the osmotic second virial coefficient are useful for correlating phase boundary locations, though there is appreciable variability among the antibodies in the apparent strengths of the intrinsic protein-protein attraction manifested. However, the osmotic second virial coefficient does not provide a clear basis to predict the type of dense phase likely to result under a given set of solution conditions. PMID:25378269

The 129Xe nuclear shielding surfaces for Xe interacting with linear molecules CO2, N2, and CO

NASA Astrophysics Data System (ADS)

de Dios, Angel C.; Jameson, Cynthia J.

1997-09-01

We have calculated the intermolecular nuclear magnetic shielding surfaces for 129Xe in the systems Xe-CO2, Xe-N2, and Xe-CO using a gauge-invariant ab initio method at the coupled Hartree-Fock level with gauge-including atomic orbitals (GIAO). Implementation of a large basis set (240 basis functions) on the Xe gives very small counterpoise corrections which indicates that the basis set superposition errors in the calculated shielding values are negligible. These are the first intermolecular shielding surfaces for Xe-molecule systems. The surfaces are highly anisotropic and can be described adequately by a sum of inverse even powers of the distance with explicit angle dependence in the coefficients expressed by Legendre polynomials P2n(cos θ), n=0-3, for Xe-CO2 and Xe-N2. The Xe-CO shielding surface is well described by a similar functional form, except that Pn(cos θ), n=0-4 were used. When averaged over the anisotropic potential function these shielding surfaces provide the second virial coefficient of the nuclear magnetic resonance (NMR) chemical shift observed in gas mixtures. The energies from the self-consistent field (SCF) calculations were used to construct potential surfaces, using a damped dispersion form. These potential functions are compared with existing potentials in their predictions of the second virial coefficients of NMR shielding, the pressure virial coefficients, the density coefficient of the mean-square torque from infrared absorption, and the rotational constants and other average properties of the van der Waals complexes. Average properties of the van der Waals complexes were obtained by quantum diffusion Monte Carlo solutions of the vibrational motion using the various potentials and compared with experiment.

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field

PubMed Central

Stark, Austin C.; Andrews, Casey T.

2013-01-01

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods – especially with regard to using them to model, for example, intracellular environments – is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields. PMID:24223529

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field.

PubMed

Stark, Austin C; Andrews, Casey T; Elcock, Adrian H

2013-09-10

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods - especially with regard to using them to model, for example, intracellular environments - is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields.

Phase behavior of the modified-Yukawa fluid and its sticky limit.

PubMed

Schöll-Paschinger, Elisabeth; Valadez-Pérez, Néstor E; Benavides, Ana L; Castañeda-Priego, Ramón

2013-11-14

Simple model systems with short-range attractive potentials have turned out to play a crucial role in determining theoretically the phase behavior of proteins or colloids. However, as pointed out by D. Gazzillo [J. Chem. Phys. 134, 124504 (2011)], one of these widely used model potentials, namely, the attractive hard-core Yukawa potential, shows an unphysical behavior when one approaches its sticky limit, since the second virial coefficient is diverging. However, it is exactly this second virial coefficient that is typically used to depict the experimental phase diagram for a large variety of complex fluids and that, in addition, plays an important role in the Noro-Frenkel scaling law [J. Chem. Phys. 113, 2941 (2000)], which is thus not applicable to the Yukawa fluid. To overcome this deficiency of the attractive Yukawa potential, D. Gazzillo has proposed the so-called modified hard-core attractive Yukawa fluid, which allows one to correctly obtain the second and third virial coefficients of adhesive hard-spheres starting from a system with an attractive logarithmic Yukawa-like interaction. In this work we present liquid-vapor coexistence curves for this system and investigate its behavior close to the sticky limit. Results have been obtained with the self-consistent Ornstein-Zernike approximation (SCOZA) for values of the reduced inverse screening length parameter up to 18. The accuracy of SCOZA has been assessed by comparison with Monte Carlo simulations.

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

Costigliola, Lorenzo; Schrøder, Thomas B.; Dyre, Jeppe C.

The recent theoretical prediction by Maimbourg and Kurchan [e-print http://arxiv.org/abs/1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature. In both cases the virial potential-energy correlation coefficient increases significantly. For a given density and temperature relative to the critical point, with increasing number of dimension the Lennard-Jones system conforms better to the hidden-scale-invariance property characterized bymore » high virial potential-energy correlations (a property that leads to the existence of isomorphs in the thermodynamic phase diagram, implying that it becomes effectively one-dimensional in regard to structure and dynamics). The present paper also gives the first numerical demonstration of isomorph invariance of structure and dynamics in four dimensions. Our findings emphasize the need for a universally applicable 1/d expansion in liquid-state theory; we conjecture that the systems known to obey hidden scale invariance in three dimensions are those for which the yet-to-be-developed 1/d expansion converges rapidly.« less

The effective colloid interaction in the Asakura-Oosawa model. Assessment of non-pairwise terms from the virial expansion.

PubMed

Santos, Andrés; López de Haro, Mariano; Fiumara, Giacomo; Saija, Franz

2015-06-14

The relevance of neglecting three- and four-body interactions in the coarse-grained version of the Asakura-Oosawa model is examined. A mapping between the first few virial coefficients of the binary nonadditive hard-sphere mixture representative of this model and those arising from the coarse-grained (pairwise) depletion potential approximation allows for a quantitative evaluation of the effect of such interactions. This turns out to be especially important for large size ratios and large reservoir polymer packing fractions.

Molar mass, radius of gyration and second virial coefficient from new static light scattering equations for dilute solutions: application to 21 (macro)molecules.

PubMed

Illien, Bertrand; Ying, Ruifeng

2009-05-11

New static light scattering (SLS) equations for dilute binary solutions are derived. Contrarily to the usual SLS equations [Carr-Zimm (CZ)], the new equations have no need for the experimental absolute Rayleigh ratio of a reference liquid and solely rely on the ratio of scattered intensities of solutions and solvent. The new equations, which are based on polarizability equations, take into account the usual refractive index increment partial differential n/partial differential rho(2) complemented by the solvent specific polarizability and a term proportional to the slope of the solution density rho versus the solute mass concentration rho(2) (density increment). Then all the equations are applied to 21 (macro)molecules with a wide range of molar mass (0.2500 kg mol(-1)), for which the scattered intensity is no longer independent of the scattering angle, the new equations give the same value of the radius of gyration as the CZ equation and consistent values of the second virial coefficient.

First-Principles Calculation of the Third Virial Coefficient of Helium

PubMed Central

Garberoglio, Giovanni; Harvey, Allan H.

2009-01-01

Knowledge of the pair and three-body potential-energy surfaces of helium is now sufficient to allow calculation of the third density virial coefficient, C(T), with significantly smaller uncertainty than that of existing experimental data. In this work, we employ the best available pair and three-body potentials for helium and calculate C(T) with path-integral Monte Carlo (PIMC) calculations supplemented by semiclassical calculations. The values of C(T) presented extend from 24.5561 K to 10 000 K. In the important metrological range of temperatures near 273.16 K, our uncertainties are smaller than the best experimental results by approximately an order of magnitude, and the reduction in uncertainty at other temperatures is at least as great. For convenience in calculation of C(T) and its derivatives, a simple correlating equation is presented. PMID:27504226

Selecting Temperature for Protein Crystallization Screens Using the Temperature Dependence of the Second Virial Coefficient

PubMed Central

Liu, Jun; Yin, Da-Chuan; Guo, Yun-Zhu; Wang, Xi-Kai; Xie, Si-Xiao; Lu, Qin-Qin; Liu, Yong-Ming

2011-01-01

Protein crystals usually grow at a preferable temperature which is however not known for a new protein. This paper reports a new approach for determination of favorable crystallization temperature, which can be adopted to facilitate the crystallization screening process. By taking advantage of the correlation between the temperature dependence of the second virial coefficient (B 22) and the solubility of protein, we measured the temperature dependence of B 22 to predict the temperature dependence of the solubility. Using information about solubility versus temperature, a preferred crystallization temperature can be proposed. If B 22 is a positive function of the temperature, a lower crystallization temperature is recommended; if B 22 shows opposite behavior with respect to the temperature, a higher crystallization temperature is preferred. Otherwise, any temperature in the tested range can be used. PMID:21479212

Fractional superstatistics from a kinetic approach

NASA Astrophysics Data System (ADS)

Ourabah, Kamel; Tribeche, Mouloud

2018-03-01

Through a kinetic approach, in which temperature fluctuations are taken into account, we obtain generalized fractional statistics interpolating between Fermi-Dirac and Bose-Einstein statistics. The latter correspond to the superstatistical analogues of the Polychronakos and Haldane-Wu statistics. The virial coefficients corresponding to these statistics are worked out and compared to those of an ideal two-dimensional anyon gas. It is shown that the obtained statistics reproduce correctly the second and third virial coefficients of an anyon gas. On this basis, a link is established between the statistical parameter and the strength of fluctuations. A further generalization is suggested by allowing the statistical parameter to fluctuate. As a by-product, superstatistics of ewkons, introduced recently to deal with dark energy [Phys. Rev. E 94, 062115 (2016), 10.1103/PhysRevE.94.062115], are also obtained within the same method.

Thermodynamics of ferrofluids in applied magnetic fields.

PubMed

Elfimova, Ekaterina A; Ivanov, Alexey O; Camp, Philip J

2013-10-01

The thermodynamic properties of ferrofluids in applied magnetic fields are examined using theory and computer simulation. The dipolar hard sphere model is used. The second and third virial coefficients (B(2) and B(3)) are evaluated as functions of the dipolar coupling constant λ, and the Langevin parameter α. The formula for B(3) for a system in an applied field is different from that in the zero-field case, and a derivation is presented. The formulas are compared to results from Mayer-sampling calculations, and the trends with increasing λ and α are examined. Very good agreement between theory and computation is demonstrated for the realistic values λ≤2. The analytical formulas for the virial coefficients are incorporated in to various forms of virial expansion, designed to minimize the effects of truncation. The theoretical results for the equation of state are compared against results from Monte Carlo simulations. In all cases, the so-called logarithmic free energy theory is seen to be superior. In this theory, the virial expansion of the Helmholtz free energy is re-summed in to a logarithmic function. Its success is due to the approximate representation of high-order terms in the virial expansion, while retaining the exact low-concentration behavior. The theory also yields the magnetization, and a comparison with simulation results and a competing modified mean-field theory shows excellent agreement. Finally, the putative field-dependent critical parameters for the condensation transition are obtained and compared against existing simulation results for the Stockmayer fluid. Dipolar hard spheres do not undergo the transition, but the presence of isotropic attractions, as in the Stockmayer fluid, gives rise to condensation even in zero field. A comparison of the relative changes in critical parameters with increasing field strength shows excellent agreement between theory and simulation, showing that the theoretical treatment of the dipolar interactions is robust.

A rational design for hepatitis B virus X protein refolding and bioprocess development guided by second virial coefficient studies.

PubMed

Basu, Anindya; Chen, Wei Ning; Leong, Susanna Su Jan

2011-04-01

The hepatitis B virus X (HBx) protein is well known for its role in hepatitis B virus infection that often leads to hepatocellular carcinoma. Despite the clinical importance of HBx, there is little progress in anti-HBx drug development strategies due to shortage of HBx from native sources. Consistent expression of HBx as insoluble inclusion bodies within various expression systems has largely hindered HBx manufacturing via economical biosynthesis routes. Confronted by this roadblock, this study aims to quantitatively understand HBx protein behaviour in solution that will guide the rational development of a refolding-based bioprocess for HBx production. Second virial coefficient (SVC) measurements were employed to study the effects of varying physicochemical parameters on HBx intermolecular protein interaction. The SVC results suggest that covalent HBx aggregates play a key role in protein destabilisation during refolding. The use of an SVC-optimised refolding environment yielded bioactive and soluble HBx proteins from the denatured-reduced inclusion body state. This study provides new knowledge on HBx solubility behaviour in vitro, which is important in structure-function elucidation behaviour of this hydrophobic protein. Importantly, a rational refolding-based Escherichia coli bioprocess that can deliver purified and soluble HBx at large scale is successfully developed, which opens the way for rapid preparation of soluble HBx for further clinical and characterisation studies.

Osmotic pressure and virial coefficients of star and comb polymer solutions: dissipative particle dynamics.

PubMed

Wang, Tzu-Yu; Fang, Che-Ming; Sheng, Yu-Jane; Tsao, Heng-Kwong

2009-03-28

The effects of macromolecular architecture on the osmotic pressure pi and virial coefficients (B(2) and B(3)) of star and comb polymers in good solvents are studied by dissipative particle dynamics simulations for both dilute and semiconcentrated regimes. The dependence of the osmotic pressure on polymer concentration is directly calculated by considering two reservoirs separated by a semipermeable, fictitious membrane. Our simulation results show that the ratios A(n+1) identical with B(n+1)/R(g)(3n) are essentially constant and A(2) and A(3) are arm number (f) dependent, where R(g) is zero-density radius of gyration. The value of dimensionless virial ratio g = A(3)/A(2)(2) increases with arm number of stars whereas it is essentially arm number independent for comb polymers. In semiconcentrated regime the scaling relation between osmotic pressure and volume fraction, pi proportional to phi(lambda), still holds for both star and comb polymers. For comb polymers, the exponent lambda is close to lambda(*) (approximately = 2.73 for linear chains) and is independent of the arm number. However, for star polymers, the exponent lambda deviates from lambda(*) and actually grows with increasing the arm number. This may be attributed to the significant ternary interactions near the star core in the many-arm systems.

Communication: Studies of the Lennard-Jones fluid in 2, 3, and 4 dimensions highlight the need for a liquid-state 1/d expansion.

PubMed

Costigliola, Lorenzo; Schrøder, Thomas B; Dyre, Jeppe C

2016-06-21

The recent theoretical prediction by Maimbourg and Kurchan [e-print arXiv:1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature. In both cases the virial potential-energy correlation coefficient increases significantly. For a given density and temperature relative to the critical point, with increasing number of dimension the Lennard-Jones system conforms better to the hidden-scale-invariance property characterized by high virial potential-energy correlations (a property that leads to the existence of isomorphs in the thermodynamic phase diagram, implying that it becomes effectively one-dimensional in regard to structure and dynamics). The present paper also gives the first numerical demonstration of isomorph invariance of structure and dynamics in four dimensions. Our findings emphasize the need for a universally applicable 1/d expansion in liquid-state theory; we conjecture that the systems known to obey hidden scale invariance in three dimensions are those for which the yet-to-be-developed 1/d expansion converges rapidly.

Second virial coefficient of starch

NASA Astrophysics Data System (ADS)

Wohlfarth, Ch.

This document is part of Subvolume D2 'Polymer Solutions - Physical Properties and their Relations I (Thermodynamic Properties: PVT -Data and miscellaneous Properties of polymer Solutions) of Volume 6 `Polymers' of Landolt-Börnstein - Group VIII `Advanced Materials and Technologies'.

The polarizability of diatomic helium. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Fortune, P. J.

1974-01-01

The calculation of the electric dipole polarizability tensor of the He 2 dimer is described, and the results are used in the computation of several dielectric and optical properties of helium gas, at both high (322 K) and low (4 K) temperatures. The properties considered are the second dielectric virial coefficient, the second Kerr virial coefficient, and the depolarization ratio of the integrated intensities for the Raman scattering experiments. The thesis consists of five parts: the polarizability and various properties are defined; the calculation of the polarizability in the long-range region in terms of a quantum mechanical multipole expansion is described; the calculation of the He2 polarizability in the overlap region via coupled Hartree-Fock perturbation theory is described; the calculation of the quantum pair distribution function for both the He-3 and He-4 isotopes at 4 K is discussed; and the calculated values of the properties of helium gas are given.

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

Kim, Sun Ung, E-mail: sunung@umich.edu; Monroe, Charles W., E-mail: cwmonroe@umich.edu

The inverse problem of parameterizing intermolecular potentials given macroscopic transport and thermodynamic data is addressed. Procedures are developed to create arbitrary-precision algorithms for transport collision integrals, using the Lennard-Jones (12–6) potential as an example. Interpolation formulas are produced that compute these collision integrals to four-digit accuracy over the reduced-temperature range 0.3≤T{sup ⁎}≤400, allowing very fast computation. Lennard-Jones parameters for neon, argon, and krypton are determined by simultaneously fitting the observed temperature dependences of their viscosities and second virial coefficients—one of the first times that a thermodynamic and a dynamic property have been used simultaneously for Lennard-Jones parameterization. In addition tomore » matching viscosities and second virial coefficients within the bounds of experimental error, the determined Lennard-Jones parameters are also found to predict the thermal conductivity and self-diffusion coefficient accurately, supporting the value of the Lennard-Jones (12–6) potential for noble-gas transport-property correlation.« less

Corresponding states law for a generalized Lennard-Jones potential.

PubMed

Orea, P; Romero-Martínez, A; Basurto, E; Vargas, C A; Odriozola, G

2015-07-14

It was recently shown that vapor-liquid coexistence densities derived from Mie and Yukawa models collapse to define a single master curve when represented against the difference between the reduced second virial coefficient at the corresponding temperature and that at the critical point. In this work, we further test this proposal for another generalization of the Lennard-Jones pair potential. This is carried out for vapor-liquid coexistence densities, surface tension, and vapor pressure, along a temperature window set below the critical point. For this purpose, we perform molecular dynamics simulations by varying the potential softness parameter to produce from very short to intermediate attractive ranges. We observed all properties to collapse and yield master curves. Moreover, the vapor-liquid curve is found to share the exact shape of the Mie and attractive Yukawa. Furthermore, the surface tension and the logarithm of the vapor pressure are linear functions of this difference of reduced second virial coefficients.

Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient.

PubMed

Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco

2013-12-10

The development of a "first principles" water potential with flexible monomers (MB-pol) for molecular simulations of water systems from gas to condensed phases is described. MB-pol is built upon the many-body expansion of the intermolecular interactions, and the specific focus of this study is on the two-body term (V2B) representing the full-dimensional intermolecular part of the water dimer potential energy surface. V2B is constructed by fitting 40,000 dimer energies calculated at the CCSD(T)/CBS level of theory and imposing the correct asymptotic behavior at long-range as predicted from "first principles". The comparison of the calculated vibration-rotation tunneling (VRT) spectrum and second virial coefficient with the corresponding experimental results demonstrates the accuracy of the MB-pol dimer potential energy surface.

The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations

NASA Astrophysics Data System (ADS)

Paula Leite, Rodolfo; Freitas, Rodrigo; Azevedo, Rodolfo; de Koning, Maurice

2016-11-01

The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B11 through B13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations.

Intermolecular Interactions and the Viscosity of Highly Concentrated Monoclonal Antibody Solutions.

PubMed

Binabaji, Elaheh; Ma, Junfen; Zydney, Andrew L

2015-09-01

The large increase in viscosity of highly concentrated monoclonal antibody solutions can be challenging for downstream processing, drug formulation, and delivery steps. The objective of this work was to examine the viscosity of highly concentrated solutions of a high purity IgG1 monoclonal antibody over a wide range of protein concentrations, solution pH, ionic strength, and in the presence / absence of different excipients. Experiments were performed with an IgG1 monoclonal antibody provided by Amgen. The steady-state viscosity was evaluated using a Rheometrics strain-controlled rotational rheometer with a concentric cylinder geometry. The viscosity data were well-described by the Mooney equation. The data were analyzed in terms of the antibody virial coefficients obtained from osmotic pressure data evaluated under the same conditions. The viscosity coefficient in the absence of excipients was well correlated with the third osmotic virial coefficient, which has a negative value (corresponding to short range attractive interactions) at the pH and ionic strength examined in this work. These results provide important insights into the effects of intermolecular protein-protein interactions on the behavior of highly concentrated antibody solutions.

Corresponding-states laws for protein solutions.

PubMed

Katsonis, Panagiotis; Brandon, Simon; Vekilov, Peter G

2006-09-07

The solvent around protein molecules in solutions is structured and this structuring introduces a repulsion in the intermolecular interaction potential at intermediate separations. We use Monte Carlo simulations with isotropic, pair-additive systems interacting with such potentials. We test if the liquid-liquid and liquid-solid phase lines in model protein solutions can be predicted from universal curves and a pair of experimentally determined parameters, as done for atomic and colloid materials using several laws of corresponding states. As predictors, we test three properties at the critical point for liquid-liquid separation: temperature, as in the original van der Waals law, the second virial coefficient, and a modified second virial coefficient, all paired with the critical volume fraction. We find that the van der Waals law is best obeyed and appears more general than its original formulation: A single universal curve describes all tested nonconformal isotropic pair-additive systems. Published experimental data for the liquid-liquid equilibrium for several proteins at various conditions follow a single van der Waals curve. For the solid-liquid equilibrium, we find that no single system property serves as its predictor. We go beyond corresponding-states correlations and put forth semiempirical laws, which allow prediction of the critical temperature and volume fraction solely based on the range of attraction of the intermolecular interaction potential.

Second virial coefficient of hydroxypropyl starch

NASA Astrophysics Data System (ADS)

Wohlfarth, Ch.

This document is part of Subvolume D2 'Polymer Solutions - Physical Properties and their Relations I (Thermodynamic Properties: PVT -Data and miscellaneous Properties of polymer Solutions) of Volume 6 `Polymers' of Landolt-Börnstein - Group VIII `Advanced Materials and Technologies'.

Learning that Prepares for More Learning: Symbolic Mathematics in Physical Chemistry

ERIC Educational Resources Information Center

Zielinski, Theresa Julia

2004-01-01

The well-crafted templates are useful to learn the new concepts of chemistry. The templates focus on pressure-volume work, the Boltzmann distribution, the Gibbs free energy function, intermolecular potentials, the second virial coefficient and quantum mechanical tunneling.

Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

PubMed

Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

2004-09-22

Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

Intermolecular Potentials of Methane Assessed by Second Virial Coefficients, ab Initio Dimer Interaction Energies, and Aggregate Cohesive Energies.

PubMed

Ribeiro, Douglas S

2017-06-01

This study presents computations of three energy related properties for 26 previously published multisite intermolecular potentials of methane: MM2, MM3, MM2en, MM3en, MM2mc, MM3mc, MM3envir, RMK, OPLS all-atom, MUB-2, AMBER, BOYD, Williams, Sheikh, MG, Tsuzuki, E2-Gay, E4-Gay, MP4exp-6(iii), MP4exp-6(iv), Rowley-A, Rowley-B, TraPPE-EH, Ouyang, CLC, and Chao and three united atom potentials: Saager-Fischer (SF), OPLS united atom, and HFD. The three properties analyzed are the second virial coefficients for 14 temperature points in the range of 110 to 623.15 K, the interaction energies for 12 orientations of the methane dimer as a function of distance followed by a comparison to three ab initio data sets and the cohesive energy of the aggregate of 512 methane molecules. The latter computed energies are correlated to latent heat of evaporation of 11 potentials and are proposed as surrogate approximate parameters for ΔH vap for the studied potentials. The 10 best performing potentials are selected by rms order in each one of the properties and three of them are found to be present simultaneously in the three sets: Tsuzuki, MM3mc, and MM2mc. On the basis of the cohesive energy of the aggregate, a quantitative measure of the anisotropy of the potentials is proposed. The results are discussed on the basis of anisotropy, nonadditivity and ability of the potentials to reproduce ab initio data. It is concluded that the nonadditivity of the pair potentials holds and the available ab initio data did not lead to pair potentials that are cohesive enough to reproduce accurately the second virial coefficients.

An Accurate New Potential Function for Ground-State X{e}_2 from UV and Virial Coefficient Data

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Mackie, J. Cameron; Chandrasekhar, Pragna

2011-06-01

Determining accurate analytic pair potentials for rare gas dimers has been a longstanding goal in molecular physics. However, most potential energy functions reported to date fail to optimally represent the available spectroscopic data, in spite of the fact that such data provide constraints of unparalleled precision on the attractive potential energy wells of these species. A recent study of ArXe showed that it is a straightforward matter to combine multi-isotopologue spectroscopic data (in that case, microwave, and high resolution UV measurements) and virial coefficients in a direct fit to obtain a flexible analytic potential function that incorporates the theoretically predicted damped inverse-power long-range behaviour. The present work reports the application of this approach to Xe_2, with a direct fit to high resolution rotationally resolved UV emission data for v''=0 and 1, band head data for v''=0-9, and virial coefficient data for T=165-950 K being used to obtain an accurate new potential energy function for the ground state of this Van der Waals molecule. Analogous results for other rare-gas pairs will also be presented, as time permits. L. Piticco, F. Merkt, A.A. Cholewinski, F.R. McCourt and R.J. Le Roy, J. Mol. Spectrosc. 264, 83 (2010). A. Wüest and K.G. Bruin and F. Merkt, Can. J. Chem. 82, 750 (2004). D.E. Freeman, K. Yoshino, and Y. Tanaka, J. Chem. Phys. 61, 4880 (1974). J.H. Dymond, K.N. Marsh, R.C. Wilhoit and K.C. Wong, in Landold-Börnstein, New Series, Group IV, edited by M. Frenkel and K.N. Marsh, Vol. 21 (2003).

Osmotic second virial cross-coefficient measurements for binary combination of lysozyme, ovalbumin, and α-amylase in salt solutions.

PubMed

Mehta, Chirag M; White, Edward T; Litster, James D

2013-01-01

Interactions measurement is a valuable tool to predict equilibrium phase separation of a desired protein in the presence of unwanted macromolecules. In this study, cross-interactions were measured as the osmotic second virial cross-coefficients (B23 ) for the three binary protein systems involving lysozyme, ovalbumin, and α-amylase in salt solutions (sodium chloride and ammonium sulfate). They were correlated with solubility for the binary protein mixtures. The cross-interaction behavior at different salt concentrations was interpreted by either electrostatic or hydrophobic interaction forces. At low salt concentrations, the protein surface charge dominates cross-interaction behavior as a function of pH. With added ovalbumin, the lysozyme solubility decreased linearly at low salt concentration in sodium chloride and increased at high salt concentration in ammonium sulfate. The B23 value was found to be proportional to the slope of the lysozyme solubility against ovalbumin concentration and the correlation was explained by preferential interaction theory. © 2013 American Institute of Chemical Engineers.

Real-Gas Flow Properties for NASA Langley Research Center Aerothermodynamic Facilities Complex Wind Tunnels

NASA Technical Reports Server (NTRS)

Hollis, Brian R.

1996-01-01

A computational algorithm has been developed which can be employed to determine the flow properties of an arbitrary real (virial) gas in a wind tunnel. A multiple-coefficient virial gas equation of state and the assumption of isentropic flow are used to model the gas and to compute flow properties throughout the wind tunnel. This algorithm has been used to calculate flow properties for the wind tunnels of the Aerothermodynamics Facilities Complex at the NASA Langley Research Center, in which air, CF4. He, and N2 are employed as test gases. The algorithm is detailed in this paper and sample results are presented for each of the Aerothermodynamic Facilities Complex wind tunnels.

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.

Combined temperature and density series for fluid-phase properties. I. Square-well spheres

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

Elliott, J. Richard; Schultz, Andrew J.; Kofke, David A.

Cluster integrals are evaluated for the coefficients of the combined temperature- and density-expansion of pressure: Z = 1 + B{sub 2}(β) η + B{sub 3}(β) η{sup 2} + B{sub 4}(β) η{sup 3} + ⋯, where Z is the compressibility factor, η is the packing fraction, and the B{sub i}(β) coefficients are expanded as a power series in reciprocal temperature, β, about β = 0. The methodology is demonstrated for square-well spheres with λ = [1.2-2.0], where λ is the well diameter relative to the hard core. For this model, the B{sub i} coefficients can be expressed in closed form asmore » a function of β, and we develop appropriate expressions for i = 2-6; these expressions facilitate derivation of the coefficients of the β series. Expanding the B{sub i} coefficients in β provides a correspondence between the power series in density (typically called the virial series) and the power series in β (typically called thermodynamic perturbation theory, TPT). The coefficients of the β series result in expressions for the Helmholtz energy that can be compared to recent computations of TPT coefficients to fourth order in β. These comparisons show good agreement at first order in β, suggesting that the virial series converges for this term. Discrepancies for higher-order terms suggest that convergence of the density series depends on the order in β. With selection of an appropriate approximant, the treatment of Helmholtz energy that is second order in β appears to be stable and convergent at least to the critical density, but higher-order coefficients are needed to determine how far this behavior extends into the liquid.« less

Selection of higher eigenmode amplitude based on dissipated power and virial contrast in bimodal atomic force microscopy

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

Diaz, Alfredo J.; Eslami, Babak; López-Guerra, Enrique A.

2014-09-14

This paper explores the effect of the amplitude ratio of the higher to the fundamental eigenmode in bimodal atomic force microscopy (AFM) on the phase contrast and the dissipated power contrast of the higher eigenmode. We explore the optimization of the amplitude ratio in order to maximize the type of contrast that is most relevant to the particular study. Specifically, we show that the trends in the contrast range behave differently for different quantities, especially the dissipated power and the phase, with the former being more meaningful than the latter (a similar analysis can be carried out using the virial,more » for which we also provide a brief example). Our work is based on numerical simulations using two different conservative-dissipative tip-sample models, including the standard linear solid and the combination of a dissipation coefficient with a conservative model, as well as experimental images of thin film Nafion{sup ®} proton exchange polymers. We focus on the original bimodal AFM method, where the higher eigenmode is driven with constant amplitude and frequency (i.e., in “open loop”).« less

Communication: Virial coefficients and demixing in highly asymmetric binary additive hard-sphere mixtures.

PubMed

López de Haro, Mariano; Tejero, Carlos F; Santos, Andrés

2013-04-28

The problem of demixing in a binary fluid mixture of highly asymmetric additive hard spheres is revisited. A comparison is presented between the results derived previously using truncated virial expansions for three finite size ratios with those that one obtains with the same approach in the extreme case in which one of the components consists of point particles. Since this latter system is known not to exhibit fluid-fluid segregation, the similarity observed for the behavior of the critical constants arising in the truncated series in all instances, while not being conclusive, may cast serious doubts as to the actual existence of a demixing fluid-fluid transition in disparate-sized binary additive hard-sphere mixtures.

Physicochemical application of capillary chromatography

NASA Astrophysics Data System (ADS)

Vasil'ev, A. V.; Aleksandrov, E. N.

1992-04-01

The application of capillary gas chromatography in the determination of the free energy, enthalpy, and entropy of sorption, the saturated vapour pressure and activity coefficients, the assessment of the lipophilicity of volatile compounds, and the study of the properties of polymers and liquid crystals is described. The use of reaction cappillary chromatography in kinetic studies of conformational conversions, thermal degradation, and photochemical reactions is examined. Studies on the use of capillary columns for determination of the second virial coefficients and viscosity of gases and the diffusion coefficients in gases, liquids, supercritical fluids, and polymers are analysed. The bibliography includes 114 references.

Computer simulation and high level virial theory of Saturn-ring or UFO colloids.

PubMed

Bates, Martin A; Dennison, Matthew; Masters, Andrew

2008-08-21

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B(8).

Computer simulation and high level virial theory of Saturn-ring or UFO colloids

NASA Astrophysics Data System (ADS)

Bates, Martin A.; Dennison, Matthew; Masters, Andrew

2008-08-01

Monte Carlo simulations are used to map out the complete phase diagram of hard body UFO systems, in which the particles are composed of a concentric sphere and thin disk. The equation of state and phase behavior are determined for a range of relative sizes of the sphere and disk. We show that for relatively large disks, nematic and solid phases are observed in addition to the isotropic fluid. For small disks, two different solid phases exist. For intermediate sizes, only a disordered fluid phase is observed. The positional and orientational structure of the various phases are examined. We also compare the equations of state and the nematic-isotropic coexistence densities with those predicted by an extended Onsager theory using virial coefficients up to B8.

Non-ideality by sedimentation velocity of halophilic malate dehydrogenase in complex solvents.

PubMed Central

Solovyova, A; Schuck, P; Costenaro, L; Ebel, C

2001-01-01

We have investigated the potential of sedimentation velocity analytical ultracentrifugation for the measurement of the second virial coefficients of proteins, with the goal of developing a method that allows efficient screening of different solvent conditions. This may be useful for the study of protein crystallization. Macromolecular concentration distributions were modeled using the Lamm equation with the approximation of linear concentration dependencies of the diffusion constant, D = D(o) (1 + k(D)c), and the reciprocal sedimentation coefficient s = s(o)/(1 + k(s)c). We have studied model distributions for their information content with respect to the particle and its non-ideal behavior, developed a strategy for their analysis by direct boundary modeling, and applied it to data from sedimentation velocity experiments on halophilic malate dehydrogenase in complex aqueous solvents containing sodium chloride and 2-methyl-2,4-pentanediol, including conditions near phase separation. Using global modeling for three sets of data obtained at three different protein concentrations, very good estimates for k(s) and s degrees and also for D degrees and the buoyant molar mass were obtained. It was also possible to obtain good estimates for k(D) and the second virial coefficients. Modeling of sedimentation velocity profiles with the non-ideal Lamm equation appears as a good technique to investigate weak inter-particle interactions in complex solvents and also to extrapolate the ideal behavior of the particle. PMID:11566761

Thermodynamic properties of seven gaseous halogenated hydrocarbons from acoustic measurements: CHClFCF3, CHF2 CF3, CF3 CH3, CHF2CH3, CF3CHFCHF2, CF3CH2CF3, and CHF2CF2CH2F

NASA Astrophysics Data System (ADS)

Gillis, K. A.

1997-01-01

Measurements of the speed of sound in seven halogenated hydrocarbons are presented. The compounds in this study are 1-chloro-1,2,2,2-tetrafluoroethane (CHClFCF3 or HCFC-124), pentafluoroethane (CHF2 CF3 or HFC-125), 1,1,1-trifluoroethane (CF3CH3 or HFC-143a), 1,1-difluoroethane (CHF2CH3 or HFC-152a), 1,1,1,2,3,3-hexafluoropropane (CF3CHFCHF2 or HFC-236ea), 1,1,1,3,3,3-hexafluoropropane (CF3CH2CF3 or HFC-236fa), and 1,1,2,2,3-pentafluoropropane (CHF2CF2CH2F or HFC-245ca). The measurements were performed with a cylindrical resonator at temperatures between 240 and 400 K and at pressures up to 1.0 MPa. Ideal-gas heat capacities and acoustic virial coefficients were directly deduced from the data. The ideal-gas heat capacity of HFC-125 from this work differs from spectroscopic calculations by less than 0.2% over the measurement range. The coefficients for virial equations of state were obtained from the acoustic data and hard-core square-well intermolecular potentials. Gas densities that were calculated from the virial equations of state for HCFC-124 and HFC-125 differ from independent density measurements by at most 0.15%, for the ranges of temperature and pressure over which both acoustic and Burnett data exist. The uncertainties in the derived properties for the other five compounds are comparable to those for HCFC-124 and HFC-125.

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.

All-Dimensional H2–CO Potential: Validation with Fully Quantum Second Virial Coefficients

PubMed Central

Garberoglio, Giovanni; Jankowski, Piotr; Szalewicz, Krzysztof; Harvey, Allan H.

2017-01-01

We use a new high-accuracy all-dimensional potential to compute the cross second virial coefficient B12(T) between molecular hydrogen and carbon monoxide. The path-integral method is used to fully account for quantum effects. Values are calculated from 10 K to 2000 K and the uncertainty of the potential is propagated into uncertainties of B12. Our calculated B12(T) are in excellent agreement with most of the limited experimental data available, but cover a much wider range of temperatures and have lower uncertainties. Similar to recently reported findings from scattering calculations, we find that the reduced-dimensionality potential obtained by averaging over the rovibrational motion of the monomers gives results that are a good approximation to those obtained when flexibility is fully taken into account. Also, the four-dimensional approximation with monomers taken at their vibrationally averaged bond lengths works well. This finding is important, since full-dimensional potentials are difficult to develop even for triatomic monomers and are not currently possible to obtain for larger molecules. Likewise, most types of accurate quantum mechanical calculations, e.g., spectral or scattering, are severely limited in the number of dimensions that can be handled. PMID:28178790

All-dimensional H2-CO potential: Validation with fully quantum second virial coefficients.

PubMed

Garberoglio, Giovanni; Jankowski, Piotr; Szalewicz, Krzysztof; Harvey, Allan H

2017-02-07

We use a new high-accuracy all-dimensional potential to compute the cross second virial coefficient B 12 (T) between molecular hydrogen and carbon monoxide. The path-integral method is used to fully account for quantum effects. Values are calculated from 10 K to 2000 K and the uncertainty of the potential is propagated into uncertainties of B 12 . Our calculated B 12 (T) are in excellent agreement with most of the limited experimental data available, but cover a much wider range of temperatures and have lower uncertainties. Similar to recently reported findings from scattering calculations, we find that the reduced-dimensionality potential obtained by averaging over the rovibrational motion of the monomers gives results that are a good approximation to those obtained when flexibility is fully taken into account. Also, the four-dimensional approximation with monomers taken at their vibrationally averaged bond lengths works well. This finding is important, since full-dimensional potentials are difficult to develop even for triatomic monomers and are not currently possible to obtain for larger molecules. Likewise, most types of accurate quantum mechanical calculations, e.g., spectral or scattering, are severely limited in the number of dimensions that can be handled.

Molecular origins of osmotic second virial coefficients of proteins.

PubMed Central

Neal, B L; Asthagiri, D; Lenhoff, A M

1998-01-01

The thermodynamic properties of protein solutions are determined by the molecular interactions involving both solvent and solute molecules. A quantitative understanding of the relationship would facilitate more systematic procedures for manipulating the properties in a process environment. In this work the molecular basis for the osmotic second virial coefficient, B22, is studied; osmotic effects are critical in membrane transport, and the value of B22 has also been shown to correlate with protein crystallization behavior. The calculations here account for steric, electrostatic, and short-range interactions, with the structural and functional anisotropy of the protein molecules explicitly accounted for. The orientational dependence of the protein interactions is seen to have a pronounced effect on the calculations; in particular, the relatively few protein-protein configurations in which the apposing surfaces display geometric complementarity contribute disproportionately strongly to B22. The importance of electrostatic interactions is also amplified in these high-complementarity configurations. The significance of molecular recognition in determining B22 can explain the correlation with crystallization behavior, and it suggests that alteration of local molecular geometry can help in manipulating protein solution behavior. The results also have implications for the role of protein interactions in biological self-organization. PMID:9788942

Concentration-Induced Association in a Protein System Caused by a Highly Directional Patch Attraction.

PubMed

Li, Weimin; Persson, Björn A; Lund, Mikael; Bergenholtz, Johan; Zackrisson Oskolkova, Malin

2016-09-01

Self-association of the protein lactoferrin is studied in solution using small-angle X-ray scattering techniques. Effective static structure factors have been shown to exhibit either a monotonic or a nonmonotonic dependence on protein concentration in the small wavevector limit, depending on salt concentration. The behavior correlates with a nonmonotonic dependence of the second virial coefficient on salt concentration, such that a maximum appears in the structure factor at a low protein concentration when the second virial coefficient is negative and close to a minimum. The results are interpreted in terms of an integral equation theory with explicit dimers, formulated by Wertheim, which provides a consistent framework able to explain the behavior in terms of a monomer-dimer equilibrium that appears because of a highly directional patch attraction. Short attraction ranges preclude trimer formation, which explains why the protein system behaves as if it were subject to a concentration-dependent isotropic protein-protein attraction. Superimposing an isotropic interaction, comprising screened Coulomb repulsion and van der Waals attraction, on the patch attraction allows for a semiquantitative modeling of the complete transition pathway from monomers in the dilute limit to monomer-dimer systems at somewhat higher protein concentrations.

The second virial coefficient of bounded Mie potentials

NASA Astrophysics Data System (ADS)

Heyes, D. M.; Pereira de Vasconcelos, T.

2017-12-01

The second virial coefficient (SVC) of bounded generalizations of the Mie m:n potential ϕ (r ) =λ [1 /(aq+rq ) m /q-1 /(aq+rq ) n /q ] , where λ, a, q, m, and n are constants (a ≥ 0), is explored. The particle separation distance is r. This potential could be used as an effective interaction between polymeric dispersed colloidal particles of various degrees of interpenetrability. The SVC is negative for all temperatures for a, greater than a critical value, ac, which coincides with the range of a, where the system is thermodynamically unstable. The Boyle temperature and the temperature at which the SVC is a maximum diverge to +∞ as a → ac from below. Various series expansion expressions for the SVC are derived following on from those derived for the Mie potential itself (i.e., a = 0) in the study of Heyes et al. [J. Chem. Phys. 145, 084505 (2016)]. Formulas based on an expansion of the exponential in the Mayer function definition of the SVC are formally convergent, but pose numerical problems for the useful range of a < 1. High temperature expansion (HTE) formulas extending those in the previous publication are derived, which in contrast converge rapidly for the full a range. The HTE formulas derived in this work could be useful in guiding the choice of nucleation and growth experimental conditions for dispersed soft polymeric particles. Inter alia, the SVC of the inverse power special case of the Bounded Mie potential, i .e ., ϕ (r ) =1 /(aq+rq ) m /q, are also derived.

A computer program incorporating Pitzer's equations for calculation of geochemical reactions in brines

USGS Publications Warehouse

Plummer, Niel; Parkhurst, D.L.; Fleming, G.W.; Dunkle, S.A.

1988-01-01

The program named PHRQPITZ is a computer code capable of making geochemical calculations in brines and other electrolyte solutions to high concentrations using the Pitzer virial-coefficient approach for activity-coefficient corrections. Reaction-modeling capabilities include calculation of (1) aqueous speciation and mineral-saturation index, (2) mineral solubility, (3) mixing and titration of aqueous solutions, (4) irreversible reactions and mineral water mass transfer, and (5) reaction path. The computed results for each aqueous solution include the osmotic coefficient, water activity , mineral saturation indices, mean activity coefficients, total activity coefficients, and scale-dependent values of pH, individual-ion activities and individual-ion activity coeffients , and scale-dependent values of pH, individual-ion activities and individual-ion activity coefficients. A data base of Pitzer interaction parameters is provided at 25 C for the system: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O, and extended to include largely untested literature data for Fe(II), Mn(II), Sr, Ba, Li, and Br with provision for calculations at temperatures other than 25C. An extensive literature review of published Pitzer interaction parameters for many inorganic salts is given. Also described is an interactive input code for PHRQPITZ called PITZINPT. (USGS)

Helium Atom Scattering from C2H6, F2HCCH3, F3CCH2F and C2F6 in Crossed Molecular Beams

NASA Astrophysics Data System (ADS)

Hammer, Markus; Seidel, Wolfhart

1997-10-01

Rotationally unresolved differential cross sections were measured in crossed molecular beam experiments by scattering Helium atoms from Ethane, 1,1-Difluoroethane, 1,1,1,2-Tetrafluoroethane and Hexafluoroethane. The damping of observed diffraction oscillations was used to extract anisotropic interaction potentials for these scattering systems applying the infinite order sudden approximation (IOSA). Binary macroscopic parameters such as second heterogeneous virial coefficients and the coefficients of diffusion and viscosity were computed from these potentials and compared to results from macroscopic experiments.

Inter-DNA Attraction Mediated by Divalent Counterions

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

Qiu Xiangyun; Andresen, Kurt; Kwok, Lisa W.

2007-07-20

Can nonspecifically bound divalent counterions induce attraction between DNA strands? Here, we present experimental evidence demonstrating attraction between short DNA strands mediated by Mg{sup 2+} ions. Solution small angle x-ray scattering data collected as a function of DNA concentration enable model independent extraction of the second virial coefficient. As the [Mg{sup 2+}] increases, this coefficient turns from positive to negative reflecting the transition from repulsive to attractive inter-DNA interaction. This surprising observation is corroborated by independent light scattering experiments. The dependence of the observed attraction on experimental parameters including DNA length provides valuable clues to its origin.

On the effects of subvirial initial conditions and the birth temperature of R136

NASA Astrophysics Data System (ADS)

Caputo, Daniel P.; de Vries, Nathan; Portegies Zwart, Simon

2014-11-01

We investigate the effect of different initial virial temperatures, Q, on the dynamics of star clusters. We find that the virial temperature has a strong effect on many aspects of the resulting system, including among others: the fraction of bodies escaping from the system, the depth of the collapse of the system, and the strength of the mass segregation. These differences deem the practice of using `cold' initial conditions no longer a simple choice of convenience. The choice of initial virial temperature must be carefully considered as its impact on the remainder of the simulation can be profound. We discuss the pitfalls and aim to describe the general behaviour of the collapse and the resultant system as a function of the virial temperature so that a well-reasoned choice of initial virial temperature can be made. We make a correction to the previous theoretical estimate for the minimum radius, Rmin, of the cluster at the deepest moment of collapse to include a Q dependency, Rmin ≈ Q + N(-1/3), where N is the number of particles. We use our numerical results to infer more about the initial conditions of the young cluster R136. Based on our analysis, we find that R136 was likely formed with a rather cool, but not cold, initial virial temperature (Q ≈ 0.13). Using the same analysis method, we examined 15 other young clusters and found the most common initial virial temperature to be between 0.18 and 0.25.

Molecular driving forces behind the tetrahydrofuran–water miscibility gap

DOE PAGES

Smith, Micholas Dean; Mostofian, Barmak; Petridis, Loukas; ...

2016-01-06

The tetrahydrofuran water binary system exhibits an unusual closed-loop miscibility gap (transitions from a miscible regime to an immiscible regime back to another miscible regime as the temperature increases). Here, using all-atom molecular dynamics simulations, we probe the structural and dynamical behavior of the binary system in the temperature regime of this gap at four different mass ratios, and we compare the behavior of bulk water and tetrahydrofuran. The changes in structure and dynamics observed in the simulations indicate that the temperature region associated with the miscibility gap is distinctive. Within the miscibility-gap temperature region, the self diffusion of watermore » is significantly altered and the second virial coefficients (pair interaction strengths) show parabolic-like behavior. Altogether, the results suggest that the gap is the result of differing trends with temperature of minor structural changes, which produces interaction virials with parabolic temperature dependence near the miscibility gap.« less

A Modified Benedict-Webb-Rubin Equation of State for the Thermodynamic Properties of R152a (1,1-difluoroethane)

NASA Astrophysics Data System (ADS)

Outcalt, Stephanie L.; McLinden, Mark O.

1996-03-01

A modified Benedict-Webb-Rubin (MBWR) equation of state has been developed for R152a (1,1-difluoroethane). The correlation is based on a selection of available experimental thermodynamic property data. Single-phase pressure-volume-temperature (PVT), heat capacity, and sound speed data, as well as second virial coefficient, vapor pressure, and saturated liquid and saturated vapor density data, were used with multi-property linear least-squares fitting to determine the 32 adjustable coefficients of the MBWR equation. Ancillary equations representing the vapor pressure, saturated liquid and saturated vapor densities, and the ideal gas heat capacity were determined. Coefficients for the equation of state and the ancillary equations are given. Experimental data used in this work covered temperatures from 162 K to 453 K and pressures to 35 MPa. The MBWR equation established in this work may be used to predict thermodynamic properties of R152a from the triple-point temperature of 154.56 K to 500 K and for pressures up to 60 MPa except in the immediate vicinity of the critical point.

Similar interaction chromatography of proteins: A cross interaction chromatographic approach to estimate the osmotic second virial coefficient.

PubMed

Quigley, A; Williams, D R

2016-08-12

Self-interaction chromatography (SIC) has established itself as an important experimental technique for the measurement of the second osmotic virial coefficients B22. B22 data are critical for understanding a range of protein solution phenomena, particularly aggregation and crystallisation. A key limitation to the more extensive use of SIC is the need to develop a method for immobilising each specific protein of interest onto a chromatographic support. This requirement is both a time and protein consuming constraint, which means that SIC cannot be used as a high throughput method for screening a wide range of proteins and their variants. Here an experimental framework is presented for estimating B22 values using Similar Interaction Chromatography (SimIC). This work uses experimental B23 and B32 data for lysozyme, lactoferrin, catalase and concanavalin A to reliably estimate B22 using arithmetic mean field approximations and is demonstrated to give good agreement with SIC measurements of B22 for the same proteins. SimIC could form the basis of a rapid protein variant screening methods to assess the developability of protein therapeutic candidates for industrial and academic researchers with respect to aggregation behaviour by eluting target proteins through a series of well-characterised protein immobilized reference columns. Copyright © 2016. Published by Elsevier B.V.

Correlation of second virial coefficient with solubility for proteins in salt solutions.

PubMed

Mehta, Chirag M; White, Edward T; Litster, James D

2012-01-01

In this work, osmotic second virial coefficients (B(22)) were determined and correlated with the measured solubilities for the proteins, α-amylase, ovalbumin, and lysozyme. The B(22) values and solubilities were determined in similar solution conditions using two salts, sodium chloride and ammonium sulfate in an acidic pH range. An overall decrease in the solubility of the proteins (salting out) was observed at high concentrations of ammonium sulfate and sodium chloride solutions. However, for α-amylase, salting-in behavior was also observed in low concentration sodium chloride solutions. In ammonium sulfate solutions, the B(22) are small and close to zero below 2.4 M. As the ammonium sulfate concentrations were further increased, B(22) values decreased for all systems studied. The effect of sodium chloride on B(22) varies with concentration, solution pH, and the type of protein studied. Theoretical models show a reasonable fit to the experimental derived data of B(22) and solubility. B(22) is also directly proportional to the logarithm of the solubility values for individual proteins in salt solutions, so the log-linear empirical models developed in this work can also be used to rapidly predict solubility and B(22) values for given protein-salt systems. Copyright © 2011 American Institute of Chemical Engineers (AIChE).

Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures

NASA Astrophysics Data System (ADS)

Bishop, Kevin P.; Roy, Pierre-Nicholas

2018-03-01

Free energy calculations are a crucial part of understanding chemical systems but are often computationally expensive for all but the simplest of systems. Various enhanced sampling techniques have been developed to improve the efficiency of these calculations in numerical simulations. However, the majority of these approaches have been applied using classical molecular dynamics. There are many situations where nuclear quantum effects impact the system of interest and a classical description fails to capture these details. In this work, path integral molecular dynamics has been used in conjunction with umbrella sampling, and it has been observed that correct results are only obtained when the umbrella sampling potential is applied to a single path integral bead post quantization. This method has been validated against a Lennard-Jones benchmark system before being applied to the more complicated water dimer system over a broad range of temperatures. Free energy profiles are obtained, and these are utilized in the calculation of the second virial coefficient as well as the change in free energy from the separated water monomers to the dimer. Comparisons to experimental and ground state calculation values from the literature are made for the second virial coefficient at higher temperature and the dissociation energy of the dimer in the ground state.

Quantum mechanical free energy profiles with post-quantization restraints: Binding free energy of the water dimer over a broad range of temperatures.

PubMed

Bishop, Kevin P; Roy, Pierre-Nicholas

2018-03-14

Free energy calculations are a crucial part of understanding chemical systems but are often computationally expensive for all but the simplest of systems. Various enhanced sampling techniques have been developed to improve the efficiency of these calculations in numerical simulations. However, the majority of these approaches have been applied using classical molecular dynamics. There are many situations where nuclear quantum effects impact the system of interest and a classical description fails to capture these details. In this work, path integral molecular dynamics has been used in conjunction with umbrella sampling, and it has been observed that correct results are only obtained when the umbrella sampling potential is applied to a single path integral bead post quantization. This method has been validated against a Lennard-Jones benchmark system before being applied to the more complicated water dimer system over a broad range of temperatures. Free energy profiles are obtained, and these are utilized in the calculation of the second virial coefficient as well as the change in free energy from the separated water monomers to the dimer. Comparisons to experimental and ground state calculation values from the literature are made for the second virial coefficient at higher temperature and the dissociation energy of the dimer in the ground state.

Convergence of Mayer and Virial expansions and the Penrose tree-graph identity

NASA Astrophysics Data System (ADS)

Procacci, Aldo; Yuhjtman, Sergio A.

2017-01-01

We establish new lower bounds for the convergence radius of the Mayer series and the Virial series of a continuous particle system interacting via a stable and tempered pair potential. Our bounds considerably improve those given by Penrose (J Math Phys 4:1312, 1963) and Ruelle (Ann Phys 5:109-120, 1963) for the Mayer series and by Lebowitz and Penrose (J Math Phys 7:841-847, 1964) for the Virial series. To get our results, we exploit the tree-graph identity given by Penrose (Statistical mechanics: foundations and applications. Benjamin, New York, 1967) using a new partition scheme based on minimum spanning trees.

MAGIICAT III. Interpreting Self-similarity of the Circumgalactic Medium with Virial Mass Using Mg II Absorption

NASA Astrophysics Data System (ADS)

Churchill, Christopher W.; Trujillo-Gomez, Sebastian; Nielsen, Nikole M.; Kacprzak, Glenn G.

2013-12-01

In Churchill et al., we used halo abundance matching applied to 182 galaxies in the Mg II Absorber-Galaxy Catalog (MAGIICAT) and showed that the mean Mg II λ2796 equivalent width follows a tight inverse-square power law, Wr (2796)vprop(D/R vir)-2, with projected location relative to the galaxy virial radius and that the Mg II absorption covering fraction is effectively invariant with galaxy virial mass, M h, over the range 10.7 <= log M h/M ⊙ <= 13.9. In this work, we explore multivariate relationships between Wr (2796), virial mass, impact parameter, virial radius, and the theoretical cooling radius that further elucidate self-similarity in the cool/warm (T = 104-104.5 K) circumgalactic medium (CGM) with virial mass. We show that virial mass determines the extent and strength of the Mg II absorbing gas such that the mean Wr (2796) increases with virial mass at fixed distance while decreasing with galactocentric distance for fixed virial mass. The majority of the absorbing gas resides within D ~= 0.3 R vir, independent of both virial mass and minimum absorption threshold; inside this region, and perhaps also in the region 0.3 < D/R vir <= 1, the mean Wr (2796) is independent of virial mass. Contrary to absorber-galaxy cross-correlation studies, we show there is no anti-correlation between Wr (2796) and virial mass. We discuss how simulations and theory constrained by observations support self-similarity of the cool/warm CGM via the physics governing star formation, gas-phase metal enrichment, recycling efficiency of galactic scale winds, filament and merger accretion, and overdensity of local environment as a function of virial mass.

Thermodynamic properties of seven gaseous halogenated hydrocarbons from acoustic measurements: CHClFCF{sub 3}, CHF{sub 2}CF{sub 3}, CF{sub 3}CH{sub 3}, CHF{sub 2}CH{sub 3}, CF{sub 3}CHFCHF{sub 2},CF{sub 3}CH{sub 2}CF{sub 3}, and CHF{sub 2}CF{sub 2}CH{sub 2}F

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

Gillis, K.A.

1997-01-01

Measurements of the speed of sound in seven halogenated hydrocarbons are presented. The compounds in this study are 1-chloro-,2,2,2-tetrafluoroethane (CHCIFCF{sub 3} or HCFC-124), pentafluoroethane (CHF{sub 2}CF{sub 3} or HFC-125), 1,1,1-trifluoroethane (CF{sub 3}CH{sub 3} or HFC-143a), 1,1-difluoroethane (CHF{sub 2}CH{sub 3} or HFC-152a), 1,1,2,3,3-hexafluoropropane (CF{sub 3}CHFCHF{sub 2} or HFC-236ea), 1,1,1,3,3,3-hexafluoropropane (CF{sub 3}CH{sub 2}CF{sub 3} or HFC-236fa), and 1,1,2,2,3-pentafluoropropane (CHF{sub 2}CF{sub 2}CH{sub 2}F or HFC-245ca). The measurements were performed with a cylindrical resonator at temperatures between 240 and 400 K and at pressures up to 1.0 MPa. Ideal-gas heat capacities and acoustic virial coefficients were directly deduced from the data. The ideal-gas heatmore » capacity of HFC-125 from this work differs from spectroscopic calculations by less than 0.2% over the measurement range. The coefficients for virial equations of state were obtained from the acoustic data and hard-core square-well intermolecular potentials. Gas densities that were calculated from the virial equations of state for HCFC-124 and HFC-125 differ from independent density measurements by at most 0.15%, for the ranges of temperature and pressure over which both acoustic and Burnett data exist. The uncertainties in the derived properties of the other five compounds are comparable to those for HCFC-124 and HFC-125.« less

On the Application of the Onsager DFT Theory to Two-Dimensional System of Hard Needles

NASA Astrophysics Data System (ADS)

Chrzanowska, A.

2005-10-01

We present a simple Onsager type density functional theory (DFT) of a two-dimensional system of hard needles and assume that it can be applied to describe intensive and short range properties of a real system which, on the other hand, on larger scales exhibits topological order. It is shown that the transition point of the isotropic-nematic transformation and the state equation obtained are almost the same as those predicted from the computer simulations [ Phys. Rev. A31, 1776 (1985)] for small and undistorted system, which is never the case in liquid crystals, where these results are shifted in the density and require rescalings like, for instance, the Parson--Lee approach Phys. Rev. A19, 1225 (1979); J. Chem. Phys. 87, 4972 (1987); J. Chem. Phys. 89, 7036 (1988). Similar effect occurs for the chemical potential. Such behavior is attributed to the presence of negative values of higher virial coefficients, which may cancel the influence of the other positive coefficients in such a way that the second virial approximation gives accurate predictions. The above conclusion coincides with the Onsager idea that the second virial DFT theory for infinitely 3D hard particles is accurate. We notice that this coincidence comes from the fact that the 3D and 2D interaction models are governed by the same theoretical formulation. We also claim that the observed in the Monte Carlo simulation the disclinations unbinding process does not mean the change from the isotropic to the nematic phase (IN), as believed before, since the spontaneously drifting disclinations cannot be responsible for the changes of the system symmetry. The IN transition, as usual, is driven by the molecular interactions and the disclination unbinding must undergo then in the uniaxial phase. We also confirm that the chemical potential has a smooth character as a function of pressure, whereas it has an abrupt change in the slope at the point of transition while plotted versus density.

Solubility of lysozyme in the presence of aqueous chloride salts: common-ion effect and its role on solubility and crystal thermodynamics.

PubMed

Annunziata, Onofrio; Payne, Andrew; Wang, Ying

2008-10-08

Understanding protein solubility is important for a rational design of the conditions of protein crystallization. We report measurements of lysozyme solubility in aqueous solutions as a function of NaCl, KCl, and NH4Cl concentrations at 25 degrees C and pH 4.5. Our solubility results are directly compared to preferential-interaction coefficients of these ternary solutions determined in the same experimental conditions by ternary diffusion. This comparison has provided new important insight on the dependence of protein solubility on salt concentration. We remark that the dependence of the preferential-interaction coefficient as a function of salt concentration is substantially shaped by the common-ion effect. This effect plays a crucial role also on the observed behavior of lysozyme solubility. We find that the dependence of solubility on salt type and concentration strongly correlates with the corresponding dependence of the preferential-interaction coefficient. Examination of both preferential-interaction coefficients and second virial coefficients has allowed us to demonstrate that the solubility dependence on salt concentration is substantially affected by the corresponding change of protein chemical potential in the crystalline phase. We propose a simple model for the crystalline phase based on salt partitioning between solution and the hydrated protein crystal. A novel solubility equation is reported that quantitatively explains the observed experimental dependence of protein solubility on salt concentration.

Patterns of protein–protein interactions in salt solutions and implications for protein crystallization

PubMed Central

Dumetz, André C.; Snellinger-O'Brien, Ann M.; Kaler, Eric W.; Lenhoff, Abraham M.

2007-01-01

The second osmotic virial coefficients of seven proteins—ovalbumin, ribonuclease A, bovine serum albumin, α-lactalbumin, myoglobin, cytochrome c, and catalase—were measured in salt solutions. Comparison of the interaction trends in terms of the dimensionless second virial coefficient b2 shows that, at low salt concentrations, protein–protein interactions can be either attractive or repulsive, possibly due to the anisotropy of the protein charge distribution. At high salt concentrations, the behavior depends on the salt: In sodium chloride, protein interactions generally show little salt dependence up to very high salt concentrations, whereas in ammonium sulfate, proteins show a sharp drop in b2 with increasing salt concentration beyond a particular threshold. The experimental phase behavior of the proteins corroborates these observations in that precipitation always follows the drop in b2. When the proteins crystallize, they do so at slightly lower salt concentrations than seen for precipitation. The b2 measurements were extended to other salts for ovalbumin and catalase. The trends follow the Hofmeister series, and the effect of the salt can be interpreted as a water-mediated effect between the protein and salt molecules. The b2 trends quantify protein–protein interactions and provide some understanding of the corresponding phase behavior. The results explain both why ammonium sulfate is among the best crystallization agents, as well as some of the difficulties that can be encountered in protein crystallization. PMID:17766383

High-functionality star-branched macromolecules: polymer size and virial coefficients.

PubMed

Randisi, Ferdinando; Pelissetto, Andrea

2013-10-21

We perform high-statistics Monte Carlo simulations of a lattice model to compute the radius of gyration Rg, the center-to-end distance, the monomer distribution, and the second and third virial coefficients of star polymers for a wide range of functionalities f, 6 ≤ f ≤ 120. We consider systems with a large number L of monomers per arm (100 is approximately < L is approximately < 1000 for f ≤ 40 and 100 is approximately < L is approximately < 400 for f = 80, 120), which allows us to determine accurately all quantities in the scaling regime. Results are extrapolated to determine the behavior of the different quantities in the limit f → ∞. Structural results are finally compared with the predictions of the Daoud-Cotton model. It turns out that the blob picture of a star polymer is essentially correct up to the corona radius Rc, which depends on f and which varies from 0.7Rg for f = 6 to 1.0Rg for f = 40. The outer region (r > Rc), in which the monomer distribution decays exponentially, shrinks as f increases, but it does not disappear in the scaling regime even in the limit f → ∞. We also consider the Daoud-Cotton scaling relation Rg (2)~f(1-ν)L(2ν), which is found to hold only for f > 100.

Modified Van der Waals equation and law of corresponding states

NASA Astrophysics Data System (ADS)

Zhong, Wei; Xiao, Changming; Zhu, Yongkai

2017-04-01

It is well known that the Van der Waals equation is a modification of the ideal gas law, yet it can be used to describe both gas and liquid, and some important messages can be obtained from this state equation. However, the Van der Waals equation is not a precise state equation, and it does not give a good description of the law of corresponding states. In this paper, we expand the Van der Waals equation into its Taylor's series form, and then modify the fourth order expansion by changing the constant Virial coefficients into their analogous ones. Via this way, a more precise result about the law of corresponding states has been obtained, and the law of corresponding states can then be expressed as: in terms of the reduced variables, all fluids should obey the same equation with the analogous Virial coefficients. In addition, the system of 3 He with quantum effects has also been taken into consideration with our modified Van der Waals equation, and it is found that, for a normal system without quantum effect, the modification on ideal gas law from the Van der Waals equation is more significant than the real case, however, for a system with quantum effect, this modification is less significant than the real case, thus a factor is introduced in this paper to weaken or strengthen the modification of the Van der Waals equation, respectively.

The equation of state of Song and Mason applied to fluorine

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

Eslami, H.; Boushehri, A.

1999-03-01

An analytical equation of state is applied to calculate the compressed and saturation thermodynamic properties of fluorine. The equation of state is that of Song and Mason. It is based on a statistical mechanical perturbation theory of hard convex bodies and is a fifth-order polynomial in the density. There exist three temperature-dependent parameters: the second virial coefficient, an effective molecular volume, and a scaling factor for the average contact pair distribution function of hard convex bodies. The temperature-dependent parameters can be calculated if the intermolecular pair potential is known. However, the equation is usable with much less input than themore » full intermolecular potential, since the scaling factor and effective volume are nearly universal functions when expressed in suitable reduced units. The equation of state has been applied to calculate thermodynamic parameters including the critical constants, the vapor pressure curve, the compressibility factor, the fugacity coefficient, the enthalpy, the entropy, the heat capacity at constant pressure, the ratio of heat capacities, the Joule-Thomson coefficient, the Joule-Thomson inversion curve, and the speed of sound for fluorine. The agreement with experiment is good.« less

On physical scales of dark matter halos

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

Zemp, Marcel, E-mail: mzemp@pku.edu.cn

2014-09-10

It is common practice to describe formal size and mass scales of dark matter halos as spherical overdensities with respect to an evolving density threshold. Here, we critically investigate the evolutionary effects of several such commonly used definitions and compare them to the halo evolution within fixed physical scales as well as to the evolution of other intrinsic physical properties of dark matter halos. It is shown that, in general, the traditional way of characterizing sizes and masses of halos dramatically overpredicts the degree of evolution in the last 10 Gyr, especially for low-mass halos. This pseudo-evolution leads to themore » illusion of growth even though there are no major changes within fixed physical scales. Such formal size definitions also serve as proxies for the virialized region of a halo in the literature. In general, those spherical overdensity scales do not coincide with the virialized region. A physically more precise nomenclature would be to simply characterize them by their very definition instead of calling such formal size and mass definitions 'virial'. In general, we find a discrepancy between the evolution of the underlying physical structure of dark matter halos seen in cosmological structure formation simulations and pseudo-evolving formal virial quantities. We question the importance of the role of formal virial quantities currently ubiquitously used in descriptions, models, and relations that involve properties of dark matter structures. Concepts and relations based on pseudo-evolving formal virial quantities do not properly reflect the actual evolution of dark matter halos and lead to an inaccurate picture of the physical evolution of our universe.« less

Baryon Budget of the Hot Circumgalactic Medium of Massive Spiral Galaxies

NASA Astrophysics Data System (ADS)

Li, Jiang-Tao; Bregman, Joel N.; Wang, Q. Daniel; Crain, Robert A.; Anderson, Michael E.

2018-03-01

The baryon content around local galaxies is observed to be much less than is needed in Big Bang nucleosynthesis. Simulations indicate that a significant fraction of these “missing baryons” may be stored in a hot tenuous circumgalactic medium (CGM) around massive galaxies extending to or even beyond the virial radius of their dark matter halos. Previous observations in X-ray and Sunyaev–Zel’dovich (SZ) signals claimed that ∼(1–50)% of the expected baryons are stored in a hot CGM within the virial radius. The large scatter is mainly caused by the very uncertain extrapolation of the hot gas density profile based on the detection in a small radial range (typically within 10%–20% of the virial radius). Here, we report stacking X-ray observations of six local isolated massive spiral galaxies from the CGM-MASS sample. We find that the mean density profile can be characterized by a single power law out to a galactocentric radius of ≈200 kpc (or ≈130 kpc above the 1σ background uncertainty), about half the virial radius of the dark matter halo. We can now estimate that the hot CGM within the virial radius accounts for (8 ± 4)% of the baryonic mass expected for the halos. Including the stars, the baryon fraction is (27 ± 16)%, or (39 ± 20)% by assuming a flattened density profile at r ≳ 130 kpc. We conclude that the hot baryons within the virial radius of massive galaxy halos are insufficient to explain the “missing baryons.”

Joule-Thomson inversion curves and related coefficients for several simple fluids

NASA Technical Reports Server (NTRS)

Hendricks, R. C.; Peller, I. C.; Baron, A. K.

1972-01-01

The equations of state (PVT relations) for methane, oxygen, argon, carbon dioxide, carbon monoxide, neon, hydrogen, and helium were used to establish Joule-Thomson inversion curves for each fluid. The principle of corresponding states was applied to the inversion curves, and a generalized inversion curve for fluids with small acentric factors was developed. The quantum fluids (neon, hydrogen, and helium) were excluded from the generalization, but available data for the fluids xenon and krypton were included. The critical isenthalpic Joule-Thomson coefficient mu sub c was determined; and a simplified approximation mu sub c approximates T sub c divided by 6P sub c was found adequate, where T sub c and P sub c are the temperature and pressure at the thermodynamic critical point. The maximum inversion temperatures were obtained from the second virial coefficient (maximum (B/T)).

Complex Equilibrium Calculations of Nonideal Multiphase Systems (CEC- NMS) and Applications to Liquid Metal Fuel Combustion

DTIC Science & Technology

1989-03-15

3. F 2(g) -Li(L) 4. SF 6(g)-Li(L ) - vii - Several different modeling techniques are used to accurately estimate the activity coefficients of the...electrolytes with molecular species. The gas phase of the electrolytic solution is modeled using a pressure-explicit second order virial equation. The pure...calculated using the van Laar model . - viii - ACKNOWLEDGMENT This research was sponsored by the Office of Naval Research, Contract No. N00014-85--k

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.

The classical equation of state of fully ionized plasmas

NASA Astrophysics Data System (ADS)

Eisa, Dalia Ahmed

2011-03-01

The aim of this paper is to calculate the analytical form of the equation of state until the third virial coefficient of a classical system interacting via an effective potential of fully Ionized Plasmas. The excess osmotic pressure is represented in the forms of a convergent series expansions in terms of the plasma Parameter μ _{ab} = {{{e_a e_b χ } over {DKT}}}, where χ2 is the square of the inverse Debye radius. We consider only the thermal equilibrium plasma.

129Xe nuclear magnetic resonance study of pitch-based activated carbon modified by air oxidation/pyrolysis cycles: a new approach to probe the micropore size.

PubMed

Romanenko, Konstantin V; Py, Xavier; d'Espinose de Lacaillerie, Jean-Baptiste; Lapina, Olga B; Fraissard, Jacques

2006-02-23

(129)Xe NMR has been used to study a series of homologous activated carbons obtained from a KOH-activated pitch-based carbon molecular sieve modified by air oxidation/pyrolysis cycles. A clear correlation between the pore size of microporous carbons and the (129)Xe NMR of adsorbed xenon is proposed for the first time. The virial coefficient delta(Xe)(-)(Xe) arising from binary xenon collisions varied linearly with the micropore size and appeared to be a better probe of the microporosity than the chemical shift extrapolated to zero pressure. This correlation was explained by the fact that the xenon collision frequency increases with increasing micropore size. The chemical shift has been shown to vary very little with temperature (less than 9 ppm) for xenon trapped inside narrow and wide micropores. This is indicative of a smooth xenon-surface interaction potential.

Simulation and Experimental Study on Thermal Conductivity of [EMIM][DEP] + H_2 O + SWCNTs Nanofluids as a New Working Pairs

NASA Astrophysics Data System (ADS)

Li, Chang; Zhao, Zongchang; Zhang, Xiaodong; Li, Tianyu

2018-03-01

In this paper, the single-wall carbon nanotubes (SWCNTs) were dispersed into ionic liquid, 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]), and its aqueous solution [EMIM][DEP](1) + H2O(2) to enhance the thermal conductivity of base liquids, which will be the promising working pairs for absorption heat pumps and refrigerators. The enhancement effects on thermal conductivity were studied by experiment and molecular dynamic simulation (MD) methods. The thermal conductivities of [EMIM][DEP] + SWCNTs (INF) and [EMIM][DEP](1) + H2O(2) + SWCNT(SNF) both with SWCNT mass fraction of 0.5, 1, and 2 (wt%) were measured by transient hot-wire method. The results indicate that the enhancement ratio of thermal conductivity of INF, and SNF can approach 1.30 when SWCNT is 2 (wt%). Moreover, SWCNTs has a higher enhancement ratio than multi-wall carbon nanotubes (MWCNTs). Density and thermal conductivity of [EMIM][DEP], [EMIM][DEP](1) + H2O(2), INF and SNF systems, together with self-diffusion coefficients of [EMIM]+, [DEP]-, [EMIM][DEP] and water in solution [EMIM][DEP](1) + H2O(2), were investigated by MD simulations. The results indicate that the maximum relative error between the simulated and experimental densities is about 2 %, and the simulated self-diffusion coefficient of [EMIM][DEP] is in the order of magnitude of 10^{-11} m2\\cdot s^{-1}. The average relative deviation for the simulated thermal conductivity of [EMIM][DEP](1) + H2O(2), INF and SNF from experimental ones are 23.57 %, 5 %, and 5 %, respectively. In addition, the contributions of kinetic energy, potential energy, and virial and partial enthalpy terms to thermal conductivity were also calculated. The results indicate that virial term's contribution to thermal conductivity is the maximum, which accounts for 75 % to 80 % of total thermal conductivity.

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

NASA Astrophysics Data System (ADS)

Crusius, Johann-Philipp; Hellmann, Robert; Castro-Palacio, Juan Carlos; Vesovic, Velisa

2018-06-01

A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO2—N2 cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO2—N2 mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data.

Influence of macromolecular precipitants on phase behavior of monoclonal antibodies.

PubMed

Rakel, Natalie; Galm, Lara; Bauer, Katharina Christin; Hubbuch, Juergen

2015-01-01

For the successful application of protein crystallization as a downstream step, a profound knowledge of protein phase behavior in solutions is needed. Therefore, a systematic screening was conducted to analyze the influence of macromolecular precipitants in the form of polyethylene glycol (PEG). First, the influence of molecular weight and concentration of PEG at different pH-values were investigated and analyzed in three-dimensional (3-D) phase diagrams to find appropriate conditions in terms of a fast kinetic and crystal size for downstream processing. In comparison to the use of salts as precipitant, PEG was more suitable to obtain compact 3-D crystals over a broad range of conditions, whereby the molecular weight of PEG is, besides the pH-value, the most important parameter. Second, osmotic second virial coefficients as parameters for protein interactions are experimentally determined with static light scattering to gain a deep insight view in the phase behavior on a molecular basis. The PEG-protein solutions were analyzed as a pseudo-one-compartment system. As the precipitant is also a macromolecule, the new approach of analyzing cross-interactions between the protein and the macromolecule PEG in form of the osmotic second cross-virial coefficient (B23 ) was applied. Both parameters help to understand the protein phase behavior. However, a predictive description of protein phase behavior for systems consisting of monoclonal antibodies and PEG as precipitant is not possible, as kinetic phenomena and concentration dependencies were not taken into account. © 2014 American Institute of Chemical Engineers.

Interacting hadron resonance gas model in the K -matrix formalism

NASA Astrophysics Data System (ADS)

Dash, Ashutosh; Samanta, Subhasis; Mohanty, Bedangadas

2018-05-01

An extension of hadron resonance gas (HRG) model is constructed to include interactions using relativistic virial expansion of partition function. The noninteracting part of the expansion contains all the stable baryons and mesons and the interacting part contains all the higher mass resonances which decay into two stable hadrons. The virial coefficients are related to the phase shifts which are calculated using K -matrix formalism in the present work. We have calculated various thermodynamics quantities like pressure, energy density, and entropy density of the system. A comparison of thermodynamic quantities with noninteracting HRG model, calculated using the same number of hadrons, shows that the results of the above formalism are larger. A good agreement between equation of state calculated in K -matrix formalism and lattice QCD simulations is observed. Specifically, the lattice QCD calculated interaction measure is well described in our formalism. We have also calculated second-order fluctuations and correlations of conserved charges in K -matrix formalism. We observe a good agreement of second-order fluctuations and baryon-strangeness correlation with lattice data below the crossover temperature.

A generalized Uhlenbeck and Beth formula for the third cluster coefficient

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

Larsen, Sigurd Yves; Lassaut, Monique; Amaya-Tapia, Alejandro, E-mail: jano@icf.unam.mx

2016-11-15

Relatively recently (Amaya-Tapia et al., 2011), we presented a formula for the evaluation of the third Bose fugacity coefficient–leading to the third virial coefficient–in terms of three-body eigenphase shifts, for particles subject to repulsive forces. An analytical calculation for a 1-dim. model, for which the result is known, confirmed the validity of this approach. We now extend the formalism to particles with attractive forces, and therefore must allow for the possibility that the particles have bound states. We thus obtain a true generalization of the famous formula of Uhlenbeck and Beth (Uhlenbeck and Beth, 1936; Beth and Uhlenbeck, 1937) and ofmore » Gropper (Gropper, 1936, 1937) for the second virial. We illustrate our formalism by a calculation, in an adiabatic approximation, of the third cluster in one dimension, using McGuire’s model as in our previous paper, but with attractive forces. The inclusion of three-body bound states is trivial; taking into account states having asymptotically two particles bound, and one free, is not.« less

Coupled-cluster based basis sets for valence correlation calculations

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

Claudino, Daniel; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu; Gargano, Ricardo

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These newmore » sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.« less

The dependence of cosmic ray-driven galactic winds on halo mass

NASA Astrophysics Data System (ADS)

Jacob, Svenja; Pakmor, Rüdiger; Simpson, Christine M.; Springel, Volker; Pfrommer, Christoph

2018-03-01

Galactic winds regulate star formation in disc galaxies and help to enrich the circum-galactic medium. They are therefore crucial for galaxy formation, but their driving mechanism is still poorly understood. Recent studies have demonstrated that cosmic rays (CRs) can drive outflows if active CR transport is taken into account. Using hydrodynamical simulations of isolated galaxies with virial masses between 1010 and 1013 M⊙, we study how the properties of CR-driven winds depend on halo mass. CRs are treated in a two-fluid approximation and their transport is modelled through isotropic or anisotropic diffusion. We find that CRs are only able to drive mass-loaded winds beyond the virial radius in haloes with masses below 1012 M⊙. For our lowest examined halo mass, the wind is roughly spherical and has velocities of ˜20 km s-1. With increasing halo mass, the wind becomes biconical and can reach 10 times higher velocities. The mass loading factor drops rapidly with virial mass, a dependence that approximately follows a power law with a slope between -1 and -2. This scaling is slightly steeper than observational inferences, and also steeper than commonly used prescriptions for wind feedback in cosmological simulations. The slope is quite robust to variations of the CR injection efficiency or the CR diffusion coefficient. In contrast to the mass loading, the energy loading shows no significant dependence on halo mass. While these scalings are close to successful heuristic models of wind feedback, the CR-driven winds in our present models are not yet powerful enough to fully account for the required feedback strength.

Rotational Energy Transfer of N2 Determined Using a New Ab Initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

Towards universal potentials for (H2)2 and isotopic variants: post-Born-Oppenheimer contributions.

PubMed

Diniz, Leonardo G; Mohallem, José R

2008-06-07

Adiabatic corrections are evaluated for the interaction of two hydrogen molecules (H(2))(2) and isotopic variants. Their contribution to the cluster formation amount up to 10% of the interaction energy. Added to the best ab initio Born-Oppenheimer isotropic potential, they correct especially its short range repulsive part. Calculations of second virial coefficients are improved in general, with an impressive agreement with experiments for gaseous D(2) in a large range of temperatures. The potentials are available in both analytical and numerical forms.

A critical evaluation of perturbation theories by Monte Carlo simulation of the first four perturbation terms in a Helmholtz energy expansion for the Lennard-Jones fluid

NASA Astrophysics Data System (ADS)

van Westen, Thijs; Gross, Joachim

2017-07-01

The Helmholtz energy of a fluid interacting by a Lennard-Jones pair potential is expanded in a perturbation series. Both the methods of Barker-Henderson (BH) and of Weeks-Chandler-Andersen (WCA) are evaluated for the division of the intermolecular potential into reference and perturbation parts. The first four perturbation terms are evaluated for various densities and temperatures (in the ranges ρ*=0 -1.5 and T*=0.5 -12 ) using Monte Carlo simulations in the canonical ensemble. The simulation results are used to test several approximate theoretical methods for describing perturbation terms or for developing an approximate infinite order perturbation series. Additionally, the simulations serve as a basis for developing fully analytical third order BH and WCA perturbation theories. The development of analytical theories allows (1) a careful comparison between the BH and WCA formalisms, and (2) a systematic examination of the effect of higher-order perturbation terms on calculated thermodynamic properties of fluids. Properties included in the comparison are supercritical thermodynamic properties (pressure, internal energy, and chemical potential), vapor-liquid phase equilibria, second virial coefficients, and heat capacities. For all properties studied, we find a systematically improved description upon using a higher-order perturbation theory. A result of particular relevance is that a third order perturbation theory is capable of providing a quantitative description of second virial coefficients to temperatures as low as the triple-point of the Lennard-Jones fluid. We find no reason to prefer the WCA formalism over the BH formalism.

The compressibility and the capacitance coefficient of helium-oxygen atmospheres.

PubMed

Imbert, G; Dejours, P; Hildwein, G

1982-12-01

The capacitance coefficient beta of an ideal gas mixture depends only on its temperature T, and its value is derived from the ideal gas law (i.e., beta = 1/RT, R being the ideal gas constant). But real gases behave as ideal gases only at low pressures, and this would not be the case in deep diving. High pressures of helium-oxygen are used in human and animal experimental dives (up to 7 or 12 MPa or more, respectively). At such pressures deviations from the ideal gas law cannot be neglected in hyperbaric atmospheres with respect to current accuracy of measuring instruments. As shown both theoretically and experimentally by this study, the non-ideal nature of helium-oxygen has a significant effect on the capacitance coefficient of hyperbaric atmospheres. The theoretical study is based on interaction energy in either homogeneous (He-He and O2-O2) or heterogeneous (He-O2) molecular pairs, and on the virial equation of state for gas mixtures. The experimental study is based on weight determination of samples of known volume of binary helium-oxygen mixtures, which are prepared in well-controlled pressure and temperature conditions. Our experimental results are in good agreement with theoretical predictions. 1) The helium compressibility factor ZHe increases linearly with pressure [ZHe = 1 + 0.0045 P (in MPa) at 30 degrees C]; and 2) in same temperature and pressure conditions (T = 303 K and P = 0.1 to 15 MPa), the same value for Z is valid for a helium-oxygen binary mixture and for pure helium. As derived from the equation of state of real gases, the capacitance coefficient is inversely related to Z (beta = 1/ZRT); therefore, for helium-oxygen mixtures, this coefficient would decrease with increasing pressure. A table is given for theoretical values of helium-oxygen capacitance coefficient, at pressures ranging from 0.1 to 15.0 MPa and at temperatures ranging from 25 degrees C to 37 degrees C.

Combination Rules for Morse-Based van der Waals Force Fields.

PubMed

Yang, Li; Sun, Lei; Deng, Wei-Qiao

2018-02-15

In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH 4 at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.

The Two-Component Virial Theorem and the Physical Properties of Stellar Systems.

PubMed

Dantas; Ribeiro; Capelato; de Carvalho RR

2000-01-01

Motivated by present indirect evidence that galaxies are surrounded by dark matter halos, we investigate whether their physical properties can be described by a formulation of the virial theorem that explicitly takes into account the gravitational potential term representing the interaction of the dark halo with the baryonic or luminous component. Our analysis shows that the application of such a "two-component virial theorem" not only accounts for the scaling relations displayed by, in particular, elliptical galaxies, but also for the observed properties of all virialized stellar systems, ranging from globular clusters to galaxy clusters.

Bond lifetime and diffusion coefficient in colloids with short-range interactions.

PubMed

Ndong Mintsa, E; Germain, Ph; Amokrane, S

2015-03-01

We use molecular dynamics simulations to study the influence of short-range structures in the interaction potential between hard-sphere-like colloidal particles. Starting from model potentials and effective potentials in binary mixtures computed from the Ornstein-Zernike equations, we investigate the influence of the range and strength of a possible tail beyond the usual core repulsion or the presence of repulsive barriers. The diffusion coefficient and mean "bond" lifetimes are used as indicators of the effect of this structure on the dynamics. The existence of correlations between the variations of these quantities with the physical parameters is discussed to assess the interpretation of dynamics slowing down in terms of long-lived bonds. We also discuss the question of a universal behaviour determined by the second virial coefficient B ((2)) and the interplay of attraction and repulsion. While the diffusion coefficient follows the B ((2)) law for purely attractive tails, this is no longer true in the presence of repulsive barriers. Furthermore, the bond lifetime shows a dependence on the physical parameters that differs from that of the diffusion coefficient. This raises the question of the precise role of bonds on the dynamics slowing down in colloidal gels.

Effect of glycerol and dimethyl sulfoxide on the phase behavior of lysozyme: Theory and experiments

NASA Astrophysics Data System (ADS)

Gögelein, Christoph; Wagner, Dana; Cardinaux, Frédéric; Nägele, Gerhard; Egelhaaf, Stefan U.

2012-01-01

Salt, glycerol, and dimethyl sulfoxide (DMSO) are used to modify the properties of protein solutions. We experimentally determined the effect of these additives on the phase behavior of lysozyme solutions. Upon the addition of glycerol and DMSO, the fluid-solid transition and the gas-liquid coexistence curve (binodal) shift to lower temperatures and the gap between them increases. The experimentally observed trends are consistent with our theoretical predictions based on the thermodynamic perturbation theory and the Derjaguin-Landau-Verwey-Overbeek model for the lysozyme-lysozyme pair interactions. The values of the parameters describing the interactions, namely the refractive indices, dielectric constants, Hamaker constant and cut-off length, are extracted from literature or are experimentally determined by independent experiments, including static light scattering, to determine the second virial coefficient. We observe that both, glycerol and DMSO, render the potential more repulsive, while sodium chloride reduces the repulsion.

Generalized virial theorem for massless electrons in graphene and other Dirac materials

NASA Astrophysics Data System (ADS)

Sokolik, A. A.; Zabolotskiy, A. D.; Lozovik, Yu. E.

2016-05-01

The virial theorem for a system of interacting electrons in a crystal, which is described within the framework of the tight-binding model, is derived. We show that, in the particular case of interacting massless electrons in graphene and other Dirac materials, the conventional virial theorem is violated. Starting from the tight-binding model, we derive the generalized virial theorem for Dirac electron systems, which contains an additional term associated with a momentum cutoff at the bottom of the energy band. Additionally, we derive the generalized virial theorem within the Dirac model using the minimization of the variational energy. The obtained theorem is illustrated by many-body calculations of the ground-state energy of an electron gas in graphene carried out in Hartree-Fock and self-consistent random-phase approximations. Experimental verification of the theorem in the case of graphene is discussed.

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.

Stability of casein micelles in milk

NASA Astrophysics Data System (ADS)

Tuinier, R.; de Kruif, C. G.

2002-07-01

Casein micelles in milk are proteinaceous colloidal particles and are essential for the production of flocculated and gelled products such as yogurt, cheese, and ice-cream. The colloidal stability of casein micelles is described here by a calculation of the pair potential, containing the essential contributions of brush repulsion, electrostatic repulsion, and van der Waals attraction. The parameters required are taken from the literature. The results are expressed by the second osmotic virial coefficient and are quite consistent with experimental findings. It appears that the stability is mainly attributable to a steric layer of κ-casein, which can be described as a salted polyelectrolyte brush.

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.

A new look at the atomic level virial stress: on continuum-molecular system equivalence

NASA Astrophysics Data System (ADS)

Zhou, Min

2003-09-01

The virial stress is the most commonly used definition of stress in discrete particle systems. This quantity includes two parts. The first part depends on the mass and velocity (or, in some versions, the fluctuation part of the velocity) of atomic particles, reflecting an assertion that mass transfer causes mechanical stress to be applied on stationary spatial surfaces external to an atomic-particle system. The second part depends on interatomic forces and atomic positions, providing a continuum measure for the internal mechanical interactions between particles. Historic derivations of the virial stress include generalization from the virial theorem of Clausius (1870) for gas pressure and solution of the spatial equation of balance of momentum. The virial stress is stress-like a measure for momentum change in space. This paper shows that, contrary to the generally accepted view, the virial stress is not a measure for mechanical force between material points and cannot be regarded as a measure for mechanical stress in any sense. The lack of physical significance is both at the individual atom level in a time-resolved sense and at the system level in a statistical sense. It is demonstrated that the interatomic force term alone is a valid stress measure and can be identified with the Cauchy stress. The proof in this paper consists of two parts. First, for the simple conditions of rigid translation, uniform tension and tension with thermal oscillations, the virial stress yields clearly erroneous interpretations of stress. Second, the conceptual flaw in the generalization from the virial theorem for gas pressure to stress and the confusion over spatial and material equations of balance of momentum in theoretical derivations of the virial stress that led to its erroneous acceptance as the Cauchy stress are pointed out. Interpretation of the virial stress as a measure for mechanical force violates balance of momentum and is inconsistent with the basic definition of stress. The versions of the virial-stress formula that involve total particle velocity and the thermal fluctuation part of the velocity are demonstrated to be measures of spatial momentum flow relative to, respectively, a fixed reference frame and a moving frame with a velocity equal to the part of particle velocity not included in the virial formula. To further illustrate the irrelevance of mass transfer to the evaluation of stress, an equivalent continuum (EC) for dynamically deforming atomistic particle systems is defined. The equivalence of the continuum to discrete atomic systems includes (i) preservation of linear and angular momenta, (ii) conservation of internal, external and inertial work rates, and (iii) conservation of mass. This equivalence allows fields of work- and momentum-preserving Cauchy stress, surface traction, body force and deformation to be determined. The resulting stress field depends only on interatomic forces, providing an independent proof that as a measure for internal material interaction stress is independent of kinetic energy or mass transfer.

Thermodynamic studies of drug-alpha-cyclodextrin interactions in water at 298.15 K: promazine hydrochloride/chlorpromazine hydrochloride + alpha-cyclodextrin + H(2)O systems.

PubMed

Terdale, Santosh S; Dagade, Dilip H; Patil, Kesharsingh J

2007-12-06

Data on osmotic coefficients have been obtained for a binary aqueous solution of two drugs, namely, promazine hydrochloride (PZ) and chlorpromazine hydrochloride (CPZ) using a vapor pressure osmometer at 298.15 K. The observed critical micelle concentration (cmc) agrees excellently with the available literature data. The measurements are extended to aqueous ternary solutions containing fixed a concentration of alpha-cyclodextrin (alpha-CD) of 0.1 mol kg(-1) and varied concentrations (approximately 0.005-0.2 mol kg(-1)) of drugs at 298.15 K. It has been found that the cmc values increase by the addition of alpha-CD. The mean molal activity coefficients of the ions and the activity coefficient of alpha-CD in binary as well as ternary solutions were obtained, which have been further used to calculate the excess Gibbs free energies and transfer Gibbs free energies. The lowering of the activity coefficients of ions and of alpha-CD is attributed to the existence of host-guest (inclusion)-type complex equilibria. It is suggested that CPZ forms 2:1 and 1:1 complexed species with alpha-CD, while PZ forms only 1:1 complexed species. The salting constant (ks) values are determined at 298.15 K for promazine-alpha-CD and chlorpromazine-alpha-CD complexes, respectively, by following the method based on the application of the McMillan-Mayer theory of virial coefficients to transfer free energy data. It is noted that the presence of chlorine in the drug molecule imparts better complexing capacity, the effect of which gets attenuated as a result of hydrophobic interaction. The results are discussed from the point of view of associative equilibria before the cmc and complexed equilibria for binary and ternary solutions, respectively.

Osmotic virial coefficients for model protein and colloidal solutions: importance of ensemble constraints in the analysis of light scattering data.

PubMed

Siderius, Daniel W; Krekelberg, William P; Roberts, Christopher J; Shen, Vincent K

2012-05-07

Protein-protein interactions in solution may be quantified by the osmotic second virial coefficient (OSVC), which can be measured by various experimental techniques including light scattering. Analysis of Rayleigh light scattering measurements from such experiments requires identification of a scattering volume and the thermodynamic constraints imposed on that volume, i.e., the statistical mechanical ensemble in which light scattering occurs. Depending on the set of constraints imposed on the scattering volume, one can obtain either an apparent OSVC, A(2,app), or the true thermodynamic OSVC, B(22)(osm), that is rigorously defined in solution theory [M. A. Blanco, E. Sahin, Y. Li, and C. J. Roberts, J. Chem. Phys. 134, 225103 (2011)]. However, it is unclear to what extent A(2,app) and B(22)(osm) differ, which may have implications on the physical interpretation of OSVC measurements from light scattering experiments. In this paper, we use the multicomponent hard-sphere model and a well-known equation of state to directly compare A(2,app) and B(22)(osm). Our results from the hard-sphere equation of state indicate that A(2,app) underestimates B(22)(osm), but in a systematic manner that may be explained using fundamental thermodynamic expressions for the two OSVCs. The difference between A(2,app) and B(22)(osm) may be quantitatively significant, but may also be obscured in experimental application by statistical uncertainty or non-steric interactions. Consequently, the two OSVCs that arise in the analysis of light scattering measurements do formally differ, but in a manner that may not be detectable in actual application.

Novel Displacement Agents for Aqueous 2-Phase Extraction Can Be Estimated Based on Hybrid Shortcut Calculations.

PubMed

Kress, Christian; Sadowski, Gabriele; Brandenbusch, Christoph

2016-10-01

The purification of therapeutic proteins is a challenging task with immediate need for optimization. Besides other techniques, aqueous 2-phase extraction (ATPE) of proteins has been shown to be a promising alternative to cost-intensive state-of-the-art chromatographic protein purification. Most likely, to enable a selective extraction, protein partitioning has to be influenced using a displacement agent to isolate the target protein from the impurities. In this work, a new displacement agent (lithium bromide [LiBr]) allowing for the selective separation of the target protein IgG from human serum albumin (represents the impurity) within a citrate-polyethylene glycol (PEG) ATPS is presented. In order to characterize the displacement suitability of LiBr on IgG, the mutual influence of LiBr and the phase formers on the aqueous 2-phase system (ATPS) and partitioning is investigated. Using osmotic virial coefficients (B22 and B23) accessible by composition gradient multiangle light-scattering measurements, the precipitating effect of LiBr on both proteins and an estimation of both protein partition coefficients is estimated. The stabilizing effect of LiBr on both proteins was estimated based on B22 and experimentally validated within the citrate-PEG ATPS. Our approach contributes to an efficient implementation of ATPE within the downstream processing development of therapeutic proteins. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Fisher information framework for time series modeling

NASA Astrophysics Data System (ADS)

Venkatesan, R. C.; Plastino, A.

2017-08-01

A robust prediction model invoking the Takens embedding theorem, whose working hypothesis is obtained via an inference procedure based on the minimum Fisher information principle, is presented. The coefficients of the ansatz, central to the working hypothesis satisfy a time independent Schrödinger-like equation in a vector setting. The inference of (i) the probability density function of the coefficients of the working hypothesis and (ii) the establishing of constraint driven pseudo-inverse condition for the modeling phase of the prediction scheme, is made, for the case of normal distributions, with the aid of the quantum mechanical virial theorem. The well-known reciprocity relations and the associated Legendre transform structure for the Fisher information measure (FIM, hereafter)-based model in a vector setting (with least square constraints) are self-consistently derived. These relations are demonstrated to yield an intriguing form of the FIM for the modeling phase, which defines the working hypothesis, solely in terms of the observed data. Cases for prediction employing time series' obtained from the: (i) the Mackey-Glass delay-differential equation, (ii) one ECG signal from the MIT-Beth Israel Deaconess Hospital (MIT-BIH) cardiac arrhythmia database, and (iii) one ECG signal from the Creighton University ventricular tachyarrhythmia database. The ECG samples were obtained from the Physionet online repository. These examples demonstrate the efficiency of the prediction model. Numerical examples for exemplary cases are provided.

Hidden scale invariance of metals

NASA Astrophysics Data System (ADS)

Hummel, Felix; Kresse, Georg; Dyre, Jeppe C.; Pedersen, Ulf R.

2015-11-01

Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between the thermal fluctuations of the virial and the potential energy in the isochoric ensemble. This demonstrates a general "hidden" scale invariance of metals making the condensed part of the thermodynamic phase diagram effectively one dimensional with respect to structure and dynamics. DFT computed density scaling exponents, related to the Grüneisen parameter, are in good agreement with experimental values for the 16 elements where reliable data were available. Hidden scale invariance is demonstrated in detail for magnesium by showing invariance of structure and dynamics. Computed melting curves of period three metals follow curves with invariance (isomorphs). The experimental structure factor of magnesium is predicted by assuming scale invariant inverse power-law (IPL) pair interactions. However, crystal packings of several transition metals (V, Cr, Mn, Fe, Nb, Mo, Ta, W, and Hg), most post-transition metals (Ga, In, Sn, and Tl), and the metalloids Si and Ge cannot be explained by the IPL assumption. The virial-energy correlation coefficients of iron and phosphorous are shown to increase at elevated pressures. Finally, we discuss how scale invariance explains the Grüneisen equation of state and a number of well-known empirical melting and freezing rules.

A WISE Selection of MIR AGN in Different Environments

NASA Astrophysics Data System (ADS)

Cheeseboro, Belinda D.; Norman, Dara J.

2015-01-01

This study was undertaken to understand the role of large scale environment in the evolution of MIR-selected AGN. In this study we examine AGN candidates in two types of environments: 7 clusters and 6 blank fields. Two types of clusters were studied in this project: 3 virialized and 4 non-virialized. The redshift of the clusters ranged 0.22≤z≤0.28. We used the mid-infrared WISE All-Sky database to identify AGN, applying various methods to refine our AGN candidate selection. To ascertain if there is an excess or deficit of MIR AGN in galaxy clusters vs. blank fields, we compared the AGN candidate distributions in virialized vs. non-virialized clusters to the blank fields. After close examination and comparison of the results to X-ray selected AGN from the Gilmour et al. (2009) study, we concluded that we do not detect an excess or deficit of MIR AGN in our clusters whether the cluster was virialized or non-virialized. This contrasted the conclusion of the Gilmour et al. (2009) study where there was an excess of X-Ray selected AGN in clusters.We also note an interesting feature in our WISE color-color plots that might be used for further investigation.Cheeseboro was supported by the NOAO/KPNO ResearchExperiences for Undergraduates (REU) Program which is funded by theNational Science Foundation Research Experiences for UndergraduatesProgram (AST-1262829).

Generalized virial theorem and pressure relation for a strongly correlated Fermi gas

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

Tan, Shina

2008-12-15

For a two-component Fermi gas in the unitarity limit (i.e., with infinite scattering length), there is a well-known virial theorem, first shown by J.E. Thomas et al. A few people rederived this result, and extended it to few-body systems, but their results are all restricted to the unitarity limit. Here I show that there is a generalized virial theorem for FINITE scattering lengths. I also generalize an exact result concerning the pressure to the case of imbalanced populations.

Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite.

PubMed

Totton, Tim S; Misquitta, Alston J; Kraft, Markus

2011-11-24

In this work we assess a recently published anisotropic potential for polycyclic aromatic hydrocarbon (PAH) molecules (J. Chem. Theory Comput. 2010, 6, 683-695). Comparison to recent high-level symmetry-adapted perturbation theory based on density functional theory (SAPT(DFT)) results for coronene (C(24)H(12)) demonstrate the transferability of the potential while highlighting some limitations with simple point charge descriptions of the electrostatic interaction. The potential is also shown to reproduce second virial coefficients of benzene (C(6)H(6)) with high accuracy, and this is enhanced by using a distributed multipole model for the electrostatic interaction. The graphene dimer interaction energy and the exfoliation energy of graphite have been estimated by extrapolation of PAH interaction energies. The contribution of nonlocal fluctuations in the π electron density in graphite have also been estimated which increases the exfoliation energy by 3.0 meV atom(-1) to 47.6 meV atom(-1), which compares well to recent theoretical and experimental results.

Surface term effects on mass estimators

NASA Astrophysics Data System (ADS)

Membrado, M.; Pacheco, A. F.

2016-05-01

Context. We propose a way of estimating the mass contained in the volume occupied by a sample of galaxies in a virialized system. Aims: We analyze the influence of surface effects and the contribution of the cosmological constant terms on our mass estimations of galaxy systems. Methods: We propose two equations that contain surface terms to estimate galaxy sample masses. When the surface terms are neglected, these equations provide the so-called virial and projected masses. Both equations lead to a single equation that allows sample masses to be estimated without the need for calculating surface terms. Sample masses for some nearest galaxy groups are estimated and compared with virialized masses determined from turn-around radii and results of a spherical infall model. Results: Surface effects have a considerable effect on the mass estimations of the studied galaxy groups. According to our results, they lead sample masses of some groups to being less than half the virial mass estimations and even less than 10% of projected mass estimations. However, the contributions of cosmological constant terms to mass estimations are smaller than 2% for the majority of the virialized groups studied. Our estimations are in agreement with virialized masses calculated from turn-around radii. Virialized masses for complexes were found to be: (8.9 ± 2.8) × 1011 M⊙ for the Milky Way - M 31; (12.5 ± 2.5) × 1011 M⊙ for M 81 - NGC 2403; (21.5 ± 7.7) × 1011 M⊙. for Cantaurs A - M 83; and (7.9 ± 2.6) × 1011 M⊙. for IC 324 - Maffei. Conclusions: The nearest galaxy groups located inside a sphere of 5 Mpc have been addressed to explore the performance of our mass estimator. We have seen that surface effects make mass estimations of galaxy groups rather smaller than both virial and projected masses. In mass calculations, cosmological constant terms can be neglected; nevertheless, the collapse of cold dark matter leading to virialized structures is strongly affected by the cosmological constant. We have also seen that, if mass density were proportional to luminosity density on different scales in the Universe, the 5 Mpc sphere would have a mean density close to that of the sphere region containing galaxies and systems of galaxies; thus, the rest of the sphere could contain regions of low-mass dark halos with similar mass density. This mass density would be about 4.5 times greater than that of the matter background of the Universe at present.

EFFECTS OF BIASES IN VIRIAL MASS ESTIMATION ON COSMIC SYNCHRONIZATION OF QUASAR ACCRETION

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

Steinhardt, Charles L.

2011-09-01

Recent work using virial mass estimates and the quasar mass-luminosity plane has yielded several new puzzles regarding quasar accretion, including a sub-Eddington boundary (SEB) on most quasar accretion, near-independence of the accretion rate from properties of the host galaxy, and a cosmic synchronization of accretion among black holes of a common mass. We consider how these puzzles might change if virial mass estimation turns out to have a systematic bias. As examples, we consider two recent claims of mass-dependent biases in Mg II masses. Under any such correction, the surprising cosmic synchronization of quasar accretion rates and independence from themore » host galaxy remain. The slope and location of the SEB are very sensitive to biases in virial mass estimation, and various mass calibrations appear to favor different possible physical explanations for feedback between the central black hole and its environment. The alternative mass estimators considered do not simply remove puzzling quasar behavior, but rather replace it with new puzzles that may be more difficult to solve than those using current virial mass estimators and the Shen et al. catalog.« less

Takahasi Nearest-Neighbour Gas Revisited II: Morse Gases

NASA Astrophysics Data System (ADS)

Matsumoto, Akira

2011-12-01

Some thermodynamic quantities for the Morse potential are analytically evaluated at an isobaric process. The parameters of Morse gases for 21 substances are obtained by the second virial coefficient data and the spectroscopic data of diatomic molecules. Also some thermodynamic quantities for water are calculated numerically and drawn graphically. The inflexion point of the length L which depends on temperature T and pressure P corresponds physically to a boiling point. L indicates the liquid phase from lower temperature to the inflexion point and the gaseous phase from the inflexion point to higher temperature. The boiling temperatures indicate reasonable values compared with experimental data. The behaviour of L suggests a chance of a first-order phase transition in one dimension.

A Discontinuous Potential Model for Protein-Protein Interactions.

PubMed

Shao, Qing; Hall, Carol K

2016-01-01

Protein-protein interactions play an important role in many biologic and industrial processes. In this work, we develop a two-bead-per-residue model that enables us to account for protein-protein interactions in a multi-protein system using discontinuous molecular dynamics simulations. This model deploys discontinuous potentials to describe the non-bonded interactions and virtual bonds to keep proteins in their native state. The geometric and energetic parameters are derived from the potentials of mean force between sidechain-sidechain, sidechain-backbone, and backbone-backbone pairs. The energetic parameters are scaled with the aim of matching the second virial coefficient of lysozyme reported in experiment. We also investigate the performance of several bond-building strategies.

Comparison of gas-solid chromatography and MM2 force field molecular binding energies for greenhouse gases on a carbonaceous surface.

PubMed

Rybolt, Thomas R; Bivona, Kevin T; Thomas, Howard E; O'Dell, Casey M

2009-10-01

Gas-solid chromatography was used to determine B(2s) (gas-solid virial coefficient) values for eight molecular adsorbates interacting with a carbon powder (Carbopack B, Supelco). B(2s) values were determined by multiple size variant injections within the temperature range of 313-553 K. The molecular adsorbates included: carbon dioxide (CO(2)); tetrafluoromethane (CF(4)); hexafluoroethane (C(2)F(6)); 1,1-difluoroethane (C(2)H(4)F(2)); 1-chloro-1,1-difluoroethane (C(2)H(3)ClF(2)); dichlorodifluoromethane (CCl(2)F(2)); trichlorofluoromethane (CCl(3)F); and 1,1,1-trichloroethane (C(2)H(3)Cl(3)). Two of these molecules are of special interest because they are "super greenhouse gases". The global warming potential, GWP, for CF(4) is 6500 and for C(2)F(6) is 9200 relative to the reference value of 1 for CO(2). The GWP index considers both radiative blocking and molecular lifetime. For these and other industrial greenhouse gases, adsorptive trapping on a carbonaceous solid, which depends on molecule-surface binding energy, could avoid atmospheric release. The temperature variations of the gas-solid virial coefficients in conjunction with van't Hoff plots were used to find the experimental adsorption energy or binding energy values (E(*)) for each adsorbate. A molecular mechanics based, rough-surface model was used to calculate the molecule-surface binding energy (Ecal(*)) using augmented MM2 parameters. The surface model consisted of parallel graphene layers with two separated nanostructures each containing 17 benzene rings arranged in linear strips. The separation of the parallel nanostructures had been optimized in a prior study to appropriately represent molecule-surface interactions for Carbopack B. Linear regressions of E(*) versus Ecal(*) for the current data set of eight molecules and the same surface model gave E(*)=0.926 Ecal(*) and r(2)=0.956. A combined set of the current and prior Carbopack B adsorbates studied (linear alkanes, branched alkanes, cyclic alkanes, ethers, and halogenated hydrocarbons) gave a data set with 33 molecules and a regression of E(*)=0.991 Ecal(*) and r(2)=0.968. These results indicated a good correlation between the experimental and the MM2 computed molecule-surface binding energies.

Neutron scattering characterization of homopolymers and graft-copolymer micelles in supercritical carbon dioxide

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

Chillura-Martino, D; Triolo, R.; McClain, J.B.

1995-12-31

Supercritical fluids are becoming an attractive alternative to the liquid solvents traditionally used as polymerization media. As the synthesis proceeds, a wide range of colloidal aggregates form, but there has hitherto been no way to measure such structures directly. We have applied small-angle neutron scattering (SANS) to characterize such systems, and although SCF polymerizations are carried out at high pressures, the penetrating power of the neutron beam means that typical cell windows are virtually transparent. Systems studied include molecules soluble in CO{sub 2} (e.g. polyfluoro-octyl acrylate or PFOA) and this polymer has previously been shown to exhibit a positive secondmore » virial coefficient (A{sub 2}). Other CO{sub 2}-soluble polymers include hexafluoro-polypropylene oxide (HFPPO), which appears to have a second virial coefficient which is close to zero (10{sup 4}A{sub 2} {approx_equal} 0 +{+-} 0.2 cm{sup 3} g{sup -2} mol). Polydimethylsiloxane (PDMS), is soluble on the molecular level only in the limit of dilute solution and seems to form aggregates as the concentration increases (c > 0.01 g cm{sup -3}). Other polymers (e.g. polystyrene) are insoluble in CO{sub 2}, though polymerizations may be accomplished via the use of PS-PFOA blockcopolymer stabilizers, which are also amenable to SANS characterization, and have been shown to form micelles in CO{sub 2}. Other amphiphilic surfactant molecules that form micelles include PFOA-polyethylene oxide (PFOA-PEO) graft copolymers, which swell as the CO{sub 2} medium is saturated with water. These systems have been characterized by SANS, by taking advantage of the different contrast options afforded by substituting D{sub 2}O for H{sub 2}O. This paper illustrates the utility of SANS to measure molecular dimensions, thermodynamic variables, molecular weights, micelle structures etc. in supercritical CO{sub 2}.« less

On virial analysis at low aspect ratio

DOE PAGES

Bongard, Michael W.; Barr, Jayson L.; Fonck, Raymond J.; ...

2016-07-28

The validity of virial analysis to infer global MHD equilibrium poloidal beta β p and internal inductance ℓ i from external magnetics measurements is examined for low aspect ratio configurations with A < 2. Numerical equilibrium studies at varied aspect ratio are utilized to validate the technique at finite aspect ratio. The effect of applying high-A approximations to low-A experimental data is quantified and demonstrates significant over-estimation of stored energy (factors of 2–10) in spherical tokamak geometry. Experimental approximations to equilibrium-dependent volume integral terms in the analysis are evaluated at low-A. Highly paramagnetic configurations are found to be inadequately representedmore » through the virial mean radius parameter R T. Alternate formulations for inferring β p and ℓ i that are independent of R T to avoid this difficulty are presented for the static isotropic limit. Lastly, these formulations are suitable for fast estimation of tokamak stored energy components at low aspect ratio using virial analysis.« less

Gas loss in simulated galaxies as they fall into clusters

PubMed Central

Cen, Renyue; Pop, Ana Roxana; Bahcall, Neta A.

2014-01-01

We use high-resolution cosmological hydrodynamic galaxy formation simulations to gain insights into how galaxies lose their cold gas at low redshift as they migrate from the field to the high-density regions of clusters of galaxies. We find that beyond three cluster virial radii, the fraction of gas-rich galaxies is constant, representing the field. Within three cluster-centric radii, the fraction of gas-rich galaxies declines steadily with decreasing radius, reaching <10% near the cluster center. Our results suggest galaxies start to feel the effect of the cluster environment on their gas content well beyond the cluster virial radius. We show that almost all gas-rich galaxies at the cluster virial radius are falling in for the first time at nearly radial orbits. Furthermore, we find that almost no galaxy moving outward at the cluster virial radius is gas-rich (with a gas-to-baryon ratio greater than 1%). These results suggest that galaxies that fall into clusters lose their cold gas within a single radial round-trip. PMID:24843167

Gas loss in simulated galaxies as they fall into clusters.

PubMed

Cen, Renyue; Pop, Ana Roxana; Bahcall, Neta A

2014-06-03

We use high-resolution cosmological hydrodynamic galaxy formation simulations to gain insights into how galaxies lose their cold gas at low redshift as they migrate from the field to the high-density regions of clusters of galaxies. We find that beyond three cluster virial radii, the fraction of gas-rich galaxies is constant, representing the field. Within three cluster-centric radii, the fraction of gas-rich galaxies declines steadily with decreasing radius, reaching <10% near the cluster center. Our results suggest galaxies start to feel the effect of the cluster environment on their gas content well beyond the cluster virial radius. We show that almost all gas-rich galaxies at the cluster virial radius are falling in for the first time at nearly radial orbits. Furthermore, we find that almost no galaxy moving outward at the cluster virial radius is gas-rich (with a gas-to-baryon ratio greater than 1%). These results suggest that galaxies that fall into clusters lose their cold gas within a single radial round-trip.

Detachment dynamics of colloidal spheres with adhesive interactions

NASA Astrophysics Data System (ADS)

Bergenholtz, J.

2018-04-01

Escape of colloidal-size particles from various kinds of solids, such as aggregates and surfaces, occurs in a wide variety of settings of both fundamental and applied scientific interest. In this paper an exact solution for the detachment of adhesive spheres from each other by means of diffusion is presented. The solution takes into account repeated detachment and reattachment events in the course of time on the way toward the permanently separated state. For strongly adhesive spheres this state is approached in an exponential manner essentially regardless of how the bound state is specified. The analytical solution is shown to capture semiquantitatively the escape from more realistic potential wells using a mapping procedure whereby equality of second virial coefficients is imposed.

Sphericalization of the potential of interaction of anisotropic molecules with spherical particles

NASA Astrophysics Data System (ADS)

Fernández-Prini, R.; Japas, María L.

1986-09-01

The possibility of employing sphericalized intermolecular potentials to describe the interactions between nonpolar anisotropic molecules (CCl4 and benzene) with spherical nonpolar molecules (Ar, Xe, and CH4) has been tested for binary systems having liquid- and gas-like densities. Median and RAM sphericalization procedures have been used and their capacity to account for the experimental values of cross second virial coefficients and Henry's constants are compared. It is shown that the median sphericalized potentials, which are temperature and density independent, give a fairly good description of the data which is better than that provided by RAM potentials. The possibility of accounting correctly for the change of properties when the relative size of the interacting partners changes (e.g., conformal systems) is noteworthy.

Third Bose fugacity coefficient in one dimension, as a function of asymptotic quantities

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

Amaya-Tapia, A., E-mail: jano@fis.unam.mx; Larsen, S.Y.; Lassaut, M.

2011-02-15

In one of the very few exact quantum mechanical calculations of fugacity coefficients, [L.R. Dodd, A.M. Gibbs. J. Math. Phys. 15 (1974) 41] obtained b{sub 2} and b{sub 3} for a one dimensional Bose gas, subject to repulsive delta-function interactions, by direct integration of the wave functions. For b{sub 2}, we have shown [A. Amaya-Tapia, S.Y. Larsen, M. Lassaut. Mol. Phys. 103 (2005) 1301-1306. < (arXiv:physics/0405150)>] that Dodd and Gibbs' result can be obtained from a phase shift formalism, if one also includes the contribution of oscillating terms, usually contributing only in one dimension. Now, we develop an exact expressionmore » for b{sub 3}-b{sub 3}{sup 0} (where b{sub 3}{sup 0} is the free particle fugacity coefficient) in terms of sums and differences of three-body eigenphase shifts. Further, we show that if we obtain these eigenphase shifts in a Distorted-Born approximation, then, to first order, we reproduce the leading low temperature behaviour, obtained from an expansion of the twofold integral of Dodd and Gibbs. The contributions of the oscillating terms cancel. The formalism that we propose is not limited to one dimension, but seeks to provide a general method to obtain virial coefficients, fugacity coefficients, in terms of asymptotic quantities. The exact one dimensional results allow us to confirm the validity of our approach in this domain.« less

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 indicates that increased γ-γ attraction can raise γ-α mixture light scattering far more than it does for solutions of γ-crystallin alone, and can produce marked turbidity tens of degrees celsius above liquid-liquid separation.

BOOK REVIEW: Mathematica for Theoretical Physics: Electrodynamics, Quantum Mechanics, General Relativity and Fractals

NASA Astrophysics Data System (ADS)

Heusler, Stefan

2006-12-01

The main focus of the second, enlarged edition of the book Mathematica for Theoretical Physics is on computational examples using the computer program Mathematica in various areas in physics. It is a notebook rather than a textbook. Indeed, the book is just a printout of the Mathematica notebooks included on the CD. The second edition is divided into two volumes, the first covering classical mechanics and nonlinear dynamics, the second dealing with examples in electrodynamics, quantum mechanics, general relativity and fractal geometry. The second volume is not suited for newcomers because basic and simple physical ideas which lead to complex formulas are not explained in detail. Instead, the computer technology makes it possible to write down and manipulate formulas of practically any length. For researchers with experience in computing, the book contains a lot of interesting and non-trivial examples. Most of the examples discussed are standard textbook problems, but the power of Mathematica opens the path to more sophisticated solutions. For example, the exact solution for the perihelion shift of Mercury within general relativity is worked out in detail using elliptic functions. The virial equation of state for molecules' interaction with Lennard-Jones-like potentials is discussed, including both classical and quantum corrections to the second virial coefficient. Interestingly, closed solutions become available using sophisticated computing methods within Mathematica. In my opinion, the textbook should not show formulas in detail which cover three or more pages—these technical data should just be contained on the CD. Instead, the textbook should focus on more detailed explanation of the physical concepts behind the technicalities. The discussion of the virial equation would benefit much from replacing 15 pages of Mathematica output with 15 pages of further explanation and motivation. In this combination, the power of computing merged with physical intuition would be of benefit even for newcomers. In summary, this book shows in a convincing manner how classical problems in physics can be attacked with modern computing technology. The second volume is interesting for experienced users of Mathematica. For students, the textbook can be very useful in combination with a seminar.

Molecular dynamics studies of transport properties and equation of state of supercritical fluids

NASA Astrophysics Data System (ADS)

Nwobi, Obika C.

Many chemical propulsion systems operate with one or more of the reactants above the critical point in order to enhance their performance. Most of the computational fluid dynamics (CFD) methods used to predict these flows require accurate information on the transport properties and equation of state at these supercritical conditions. This work involves the determination of transport coefficients and equation of state of supercritical fluids by equilibrium molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. MD involves the solution of equations of motion of a system of molecules that interact with each other through an intermolecular potential. Provided that an accurate potential can be found for the system of interest, MD can be used regardless of the phase and thermodynamic conditions of the substances involved. The MD program uses the effective Lennard-Jones potential, with system sizes of 1000-1200 molecules and, simulations of 2,000,000 time-steps for computing transport coefficients and 200,000 time-steps for pressures. The computer code also uses linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a modified velocity Verlet algorithm for particle displacement. Particle decomposition is used for distributing the molecules to different processors of a parallel computer. Simulations have been carried out on pure argon, nitrogen, oxygen and ethylene at various supercritical conditions, with self-diffusion coefficients, shear viscosity coefficients, thermal conductivity coefficients and pressures computed for most of the conditions. Results compare well with experimental and the National Institute of Standards and Technology (NIST) values. The results show that the number of molecules and the potential cut-off radius have no significant effect on the computed coefficients, while long-time integration is necessary for accurate determination of the coefficients.

Influence of structure properties on protein-protein interactions-QSAR modeling of changes in diffusion coefficients.

PubMed

Bauer, Katharina Christin; Hämmerling, Frank; Kittelmann, Jörg; Dürr, Cathrin; Görlich, Fabian; Hubbuch, Jürgen

2017-04-01

Information about protein-protein interactions provides valuable knowledge about the phase behavior of protein solutions during the biopharmaceutical production process. Up to date it is possible to capture their overall impact by an experimentally determined potential of mean force. For the description of this potential, the second virial coefficient B22, the diffusion interaction parameter kD, the storage modulus G', or the diffusion coefficient D is applied. In silico methods do not only have the potential to predict these parameters, but also to provide deeper understanding of the molecular origin of the protein-protein interactions by correlating the data to the protein's three-dimensional structure. This methodology furthermore allows a lower sample consumption and less experimental effort. Of all in silico methods, QSAR modeling, which correlates the properties of the molecule's structure with the experimental behavior, seems to be particularly suitable for this purpose. To verify this, the study reported here dealt with the determination of a QSAR model for the diffusion coefficient of proteins. This model consisted of diffusion coefficients for six different model proteins at various pH values and NaCl concentrations. The generated QSAR model showed a good correlation between experimental and predicted data with a coefficient of determination R2 = 0.9 and a good predictability for an external test set with R2 = 0.91. The information about the properties affecting protein-protein interactions present in solution was in agreement with experiment and theory. Furthermore, the model was able to give a more detailed picture of the protein properties influencing the diffusion coefficient and the acting protein-protein interactions. Biotechnol. Bioeng. 2017;114: 821-831. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Fermi liquid, clustering, and structure factor in dilute warm nuclear matter

NASA Astrophysics Data System (ADS)

Röpke, G.; Voskresensky, D. N.; Kryukov, I. A.; Blaschke, D.

2018-02-01

Properties of nuclear systems at subsaturation densities can be obtained from different approaches. We demonstrate the use of the density autocorrelation function which is related to the isothermal compressibility and, after integration, to the equation of state. This way we connect the Landau Fermi liquid theory well elaborated in nuclear physics with the approaches to dilute nuclear matter describing cluster formation. A quantum statistical approach is presented, based on the cluster decomposition of the polarization function. The fundamental quantity to be calculated is the dynamic structure factor. Comparing with the Landau Fermi liquid theory which is reproduced in lowest approximation, the account of bound state formation and continuum correlations gives the correct low-density result as described by the second virial coefficient and by the mass action law (nuclear statistical equilibrium). Going to higher densities, the inclusion of medium effects is more involved compared with other quantum statistical approaches, but the relation to the Landau Fermi liquid theory gives a promising approach to describe not only thermodynamic but also collective excitations and non-equilibrium properties of nuclear systems in a wide region of the phase diagram.

Pharmaceutical Perspective on Opalescence and Liquid-Liquid Phase Separation in Protein Solutions.

PubMed

Raut, Ashlesha S; Kalonia, Devendra S

2016-05-02

Opalescence in protein solutions reduces aesthetic appeal of a formulation and can be an indicator of the presence of aggregates or precursor to phase separation in solution signifying reduced product stability. Liquid-liquid phase separation of a protein solution into a protein-rich and a protein-poor phase has been well-documented for globular proteins and recently observed for monoclonal antibody solutions, resulting in physical instability of the formulation. The present review discusses opalescence and liquid-liquid phase separation (LLPS) for therapeutic protein formulations. A brief discussion on theoretical concepts based on thermodynamics, kinetics, and light scattering is presented. This review also discusses theoretical concepts behind intense light scattering in the vicinity of the critical point termed as "critical opalescence". Both opalescence and LLPS are affected by the formulation factors including pH, ionic strength, protein concentration, temperature, and excipients. Literature reports for the effect of these formulation factors on attractive protein-protein interactions in solution as assessed by the second virial coefficient (B2) and the cloud-point temperature (Tcloud) measurements are also presented. The review also highlights pharmaceutical implications of LLPS in protein solutions.

Structure of a Unimolecular Dendritic Reverse Micelle in Dense CO2 Via Small Angle Scattering

NASA Astrophysics Data System (ADS)

Lin, J. S.

1997-03-01

Dilute solutions in dense CO2 (5Kpsi and 25 degC) of a unimolecular reverse micelle were studied via small angle x ray scattering (SAXS). The unimolecular micelle was based on a fourth generation poly(propylene imine) dendrimer, functionalized with perfluoropolyether acid fluoride chains. A value of 26 added chains per dendrimer was obtained from other characterization techniques, and this number of chains was fixed in the fitting of the SAXS data to an f-arm star model. The molecular weight ( 33.5K g mol-1) agreed well with estimates from other techniques. The observed negative second virial coefficient, A2 = -1.2 x 10-4 cm^3 g-2 mol, correlates with prior observations, as does the observed radius of gyration, Rg = 32ÅSponsors: Div. of Mat. Sci., Basic Energy Sc., USDOE, contract DE-AC05-96OR22464, Oak Ridge Nat. Lab., managed by Lockheed Martin Energy Research Corp.; The Royal Commission for the Exhibition of 1851; National Science Foundation; Consortium for the Sythesis and Processing of Polymeric Materials in Carbon Dioxide.

Satellite dwarf galaxies in a hierarchical universe: the prevalence of dwarf-dwarf major mergers

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

Deason, Alis; Wetzel, Andrew; Garrison-Kimmel, Shea, E-mail: alis@ucolick.org

Mergers are a common phenomenon in hierarchical structure formation, especially for massive galaxies and clusters, but their importance for dwarf galaxies in the Local Group remains poorly understood. We investigate the frequency of major mergers between dwarf galaxies in the Local Group using the ELVIS suite of cosmological zoom-in dissipationless simulations of Milky Way- and M31-like host halos. We find that ∼10% of satellite dwarf galaxies with M {sub star} > 10{sup 6} M {sub ☉} that are within the host virial radius experienced a major merger of stellar mass ratio closer than 0.1 since z = 1, with amore » lower fraction for lower mass dwarf galaxies. Recent merger remnants are biased toward larger radial distance and more recent virial infall times, because most recent mergers occurred shortly before crossing within the virial radius of the host halo. Satellite-satellite mergers also occur within the host halo after virial infall, catalyzed by the large fraction of dwarf galaxies that fell in as part of a group. The merger fraction doubles for dwarf galaxies outside of the host virial radius, so the most distant dwarf galaxies in the Local Group are the most likely to have experienced a recent major merger. We discuss the implications of these results on observable dwarf merger remnants, their star formation histories, the gas content of mergers, and massive black holes in dwarf galaxies.« less

The virial theorem and the dark matter problem in hybrid metric-Palatini gravity

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

Capozziello, Salvatore; Harko, Tiberiu; Koivisto, Tomi S.

2013-07-01

Hybrid metric-Palatini gravity is a recently proposed theory, consisting of the superposition of the metric Einstein-Hilbert Lagrangian with an f(R) term constructed à la Palatini. The theory predicts the existence of a long-range scalar field, which passes the Solar System observational constraints, even if the scalar field is very light, and modifies the cosmological and galactic dynamics. Thus, the theory opens new possibilities to approach, in the same theoretical framework, the problems of both dark energy and dark matter. In this work, we consider the generalized virial theorem in the scalar-tensor representation of the hybrid metric-Palatini gravity. More specifically, takingmore » into account the relativistic collisionless Boltzmann equation, we show that the supplementary geometric terms in the gravitational field equations provide an effective contribution to the gravitational potential energy. We show that the total virial mass is proportional to the effective mass associated with the new terms generated by the effective scalar field, and the baryonic mass. In addition to this, we also consider astrophysical applications of the model and show that the model predicts that the mass associated to the scalar field and its effects extend beyond the virial radius of the clusters of galaxies. In the context of the galaxy cluster velocity dispersion profiles predicted by the hybrid metric-Palatini model, the generalized virial theorem can be an efficient tool in observationally testing the viability of this class of generalized gravity models.« less

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.

Bertrand's theorem and virial theorem in fractional classical mechanics

NASA Astrophysics Data System (ADS)

Yu, Rui-Yan; Wang, Towe

2017-09-01

Fractional classical mechanics is the classical counterpart of fractional quantum mechanics. The central force problem in this theory is investigated. Bertrand's theorem is generalized, and virial theorem is revisited, both in three spatial dimensions. In order to produce stable, closed, non-circular orbits, the inverse-square law and the Hooke's law should be modified in fractional classical mechanics.

Singlet-triplet splittings from the virial theorem and single-particle excitation energies

NASA Astrophysics Data System (ADS)

Becke, Axel D.

2018-01-01

The zeroth-order (uncorrelated) singlet-triplet energy difference in single-particle excited configurations is 2Kif, where Kif is the Coulomb self-energy of the product of the transition orbitals. Here we present a non-empirical, virial-theorem argument that the correlated singlet-triplet energy difference should be half of this, namely, Kif. This incredibly simple result gives vertical HOMO-LUMO excitation energies in small-molecule benchmarks as good as the popular TD-B3LYP time-dependent approach to excited states. For linear acenes and nonlinear polycyclic aromatic hydrocarbons, the performance is significantly better than TD-B3LYP. In addition to the virial theorem, the derivation borrows intuitive pair-density concepts from density-functional theory.

Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54

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

Bunge, C.F.; Barrientos, J.A.; Bunge, A.V.

1993-01-01

Roothaan-Hartree-Fock orbitals expressed in a Slater-type basis are reported for the ground states of He through Xe. Energy accuracy ranges between 8 and 10 significant figures, reducing by between 21 and 2,770 times the energy errors of the previous such compilation (E. Clementi and C. Roetti, Atomic Data and Nuclear Data Tables 14, 177, 1974). For each atom, the total energy, kinetic energy, potential energy, virial ratio, electron density at the nucleus, and the Kato cusp are given together with radial expectation values [l angle]r[sup n][r angle] with n from [minus]3 to 2 for each orbital, orbital energies, and orbitalmore » expansion coefficients. 29 refs., 1 tab.« less

Quantum statistical mechanics of dense partially ionized hydrogen.

NASA Technical Reports Server (NTRS)

Dewitt, H. E.; Rogers, F. J.

1972-01-01

The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

A new empirical potential energy function for Ar2

NASA Astrophysics Data System (ADS)

Myatt, Philip T.; Dham, Ashok K.; Chandrasekhar, Pragna; McCourt, Frederick R. W.; Le Roy, Robert J.

2018-06-01

A critical re-analysis of all available spectroscopic and virial coefficient data for Ar2 has been used to determine an improved empirical analytic potential energy function that has been 'tuned' to optimise its agreement with viscosity, diffusion and thermal diffusion data, and whose short-range behaviour is in reasonably good agreement with the most recent ab initio calculations for this system. The recommended Morse/long-range potential function is smooth and differentiable at all distances, and incorporates both the correct theoretically predicted long-range behaviour and the correct limiting short-range functional behaviour. The resulting value of the well depth is ? cm-1 and the associated equilibrium distance is re = 3.766 (±0.002) Å, while the 40Ar s-wave scattering length is -714 Å.

Hydration of Kr(aq) in dilute and concentrated solutions

DOE PAGES

Chaudhari, Mangesh I.; Sabo, Dubravko; Pratt, Lawrence R.; ...

2014-10-13

Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy of Kr(aq). This approach obtains free energy differences reflecting Kr–Kr interactions at higher concentrations. Those differences are negative changes in hydration free energies with increasing concentrations at constant pressure. The changes are due to a slight reduction of packing contributions in the higher concentration case. The observed Kr–Kr distributions, analyzed with the extrapolation procedure of Krüger et al., yield a modestly attractive osmotic second virial coefficient, B2 ≈ -60 cm 3/mol. Moreover, the thermodynamicmore » analysis interconnecting these two approaches shows that they are closely consistent with each other, providing support for both approaches.« less

Filamentary flow and magnetic geometry in evolving cluster-forming molecular cloud clumps

NASA Astrophysics Data System (ADS)

Klassen, Mikhail; Pudritz, Ralph E.; Kirk, Helen

2017-02-01

We present an analysis of the relationship between the orientation of magnetic fields and filaments that form in 3D magnetohydrodynamic simulations of cluster-forming, turbulent molecular cloud clumps. We examine simulated cloud clumps with size scales of L ˜ 2-4 pc and densities of n ˜ 400-1000 cm-3 with Alfvén Mach numbers near unity. We simulated two cloud clumps of different masses, one in virial equilibrium, the other strongly gravitationally bound, but with the same initial turbulent velocity field and similar mass-to-flux ratio. We apply various techniques to analyse the filamentary and magnetic structure of the resulting cloud, including the DISPERSE filament-finding algorithm in 3D. The largest structure that forms is a 1-2 parsec-long filament, with smaller connecting sub-filaments. We find that our simulated clouds, wherein magnetic forces and turbulence are comparable, coherent orientation of the magnetic field depends on the virial parameter. Sub-virial clumps undergo strong gravitational collapse and magnetic field lines are dragged with the accretion flow. We see evidence of filament-aligned flow and accretion flow on to the filament in the sub-virial cloud. Magnetic fields oriented more parallel in the sub-virial cloud and more perpendicular in the denser, marginally bound cloud. Radiative feedback from a 16 M⊙ star forming in a cluster in one of our simulation's ultimately results in the destruction of the main filament, the formation of an H II region, and the sweeping up of magnetic fields within an expanding shell at the edges of the H II region.

Short distance modification of the quantum virial theorem

NASA Astrophysics Data System (ADS)

Zhao, Qin; Faizal, Mir; Zaz, Zaid

2017-07-01

In this letter, we will analyse the deformation of a semi-classical gravitational system from minimal measurable length scale. In the semi-classical approximation, the gravitational field will be analysed as a classical field, and the matter fields will be treated quantum mechanically. Thus, using this approximation, this system will be represented by a deformation of Schrödinger-Newton equation by the generalised uncertainty principle (GUP). We will analyse the effects of this GUP deformed Schrödinger-Newton equation on the behaviour of such a semi-classical gravitational system. As the quantum mechanical virial theorem can be obtained using the Schrödinger-Newton equation, a short distance modification of the Schrödinger-Newton equation will also result in a short distance modification of the quantum mechanical virial theorem.

Course 4: Anyons

NASA Astrophysics Data System (ADS)

Myrheim, J.

Contents 1 Introduction 1.1 The concept of particle statistics 1.2 Statistical mechanics and the many-body problem 1.3 Experimental physics in two dimensions 1.4 The algebraic approach: Heisenberg quantization 1.5 More general quantizations 2 The configuration space 2.1 The Euclidean relative space for two particles 2.2 Dimensions d=1,2,3 2.3 Homotopy 2.4 The braid group 3 Schroedinger quantization in one dimension 4 Heisenberg quantization in one dimension 4.1 The coordinate representation 5 Schroedinger quantization in dimension d ≥ 2 5.1 Scalar wave functions 5.2 Homotopy 5.3 Interchange phases 5.4 The statistics vector potential 5.5 The N-particle case 5.6 Chern-Simons theory 6 The Feynman path integral for anyons 6.1 Eigenstates for position and momentum 6.2 The path integral 6.3 Conjugation classes in SN 6.4 The non-interacting case 6.5 Duality of Feynman and Schroedinger quantization 7 The harmonic oscillator 7.1 The two-dimensional harmonic oscillator 7.2 Two anyons in a harmonic oscillator potential 7.3 More than two anyons 7.4 The three-anyon problem 8 The anyon gas 8.1 The cluster and virial expansions 8.2 First and second order perturbative results 8.3 Regularization by periodic boundary conditions 8.4 Regularization by a harmonic oscillator potential 8.5 Bosons and fermions 8.6 Two anyons 8.7 Three anyons 8.8 The Monte Carlo method 8.9 The path integral representation of the coefficients GP 8.10 Exact and approximate polynomials 8.11 The fourth virial coefficient of anyons 8.12 Two polynomial theorems 9 Charged particles in a constant magnetic field 9.1 One particle in a magnetic field 9.2 Two anyons in a magnetic field 9.3 The anyon gas in a magnetic field 10 Interchange phases and geometric phases 10.1 Introduction to geometric phases 10.2 One particle in a magnetic field 10.3 Two particles in a magnetic field 10.4 Interchange of two anyons in potential wells 10.5 Laughlin's theory of the fractional quantum Hall effect

Path-Integration Computation of the Transport Properties of Polymers Nanoparticles and Complex Biological Structures

NASA Astrophysics Data System (ADS)

Douglas, Jack

2014-03-01

One of the things that puzzled me when I was a PhD student working under Karl Freed was the curious unity between the theoretical descriptions of excluded volume interactions in polymers, the hydrodynamic properties of polymers in solution, and the critical properties of fluid mixtures, gases and diverse other materials (magnets, superfluids,etc.) when these problems were formally expressed in terms of Wiener path integration and the interactions treated through a combination of epsilon expansion and renormalization group (RG) theory. It seemed that only the interaction labels changed from one problem to the other. What do these problems have in common? Essential clues to these interrelations became apparent when Karl Freed, myself and Shi-Qing Wang together began to study polymers interacting with hyper-surfaces of continuously variable dimension where the Feynman perturbation expansions could be performed through infinite order so that we could really understand what the RG theory was doing. It is evidently simply a particular method for resuming perturbation theory, and former ambiguities no longer existed. An integral equation extension of this type of exact calculation to ``surfaces'' of arbitrary fixed shape finally revealed the central mathematical object that links these diverse physical models- the capacity of polymer chains, whose value vanishes at the critical dimension of 4 and whose magnitude is linked to the friction coefficient of polymer chains, the virial coefficient of polymers and the 4-point function of the phi-4 field theory,...Once this central object was recognized, it then became possible solve diverse problems in material science through the calculation of capacity, and related ``virials'' properties, through Monte Carlo sampling of random walk paths. The essential ideas of this computational method are discussed and some applications given to non-trivial problems: nanotubes treated as either rigid rods or ensembles worm-like chains having finite cross-section, DNA, nanoparticles with grafted chain layers and knotted polymers. The path-integration method, which grew up from research in Karl Freed's group, is evidently a powerful tool for computing basic transport properties of complex-shaped objects and should find increasing application in polymer science, nanotechnological applications and biology.

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 LHSPNP and SMPNP models the stratification of one counterion species can be observed under certain bulk concentrations.

Prediction of Protein Aggregation in High Concentration Protein Solutions Utilizing Protein-Protein Interactions Determined by Low Volume Static Light Scattering.

PubMed

Hofmann, Melanie; Winzer, Matthias; Weber, Christian; Gieseler, Henning

2016-06-01

The development of highly concentrated protein formulations is more demanding than for conventional concentrations due to an elevated protein aggregation tendency. Predictive protein-protein interaction parameters, such as the second virial coefficient B22 or the interaction parameter kD, have already been used to predict aggregation tendency and optimize protein formulations. However, these parameters can only be determined in diluted solutions, up to 20 mg/mL. And their validity at high concentrations is currently controversially discussed. This work presents a μ-scale screening approach which has been adapted to early industrial project needs. The procedure is based on static light scattering to directly determine protein-protein interactions at concentrations up to 100 mg/mL. Three different therapeutic molecules were formulated, varying in pH, salt content, and addition of excipients (e.g., sugars, amino acids, polysorbates, or other macromolecules). Validity of the predicted aggregation tendency was confirmed by stability data of selected formulations. Based on the results obtained, the new prediction method is a promising screening tool for fast and easy formulation development of highly concentrated protein solutions, consuming only microliter of sample volumes. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Evaluating tests of virialization and substructure using galaxy clusters in the ORELSE survey

NASA Astrophysics Data System (ADS)

Rumbaugh, N.; Lemaux, B. C.; Tomczak, A. R.; Shen, L.; Pelliccia, D.; Lubin, L. M.; Kocevski, D. D.; Wu, P.-F.; Gal, R. R.; Mei, S.; Fassnacht, C. D.; Squires, G. K.

2018-07-01

We evaluated the effectiveness of different indicators of cluster virialization using 12 large-scale structures in the Observations of Redshift Evolution in Large-Scale Environments survey spanning from 0.7

Evaluating Tests of Virialization and Substructure Using Galaxy Clusters in the ORELSE Survey

NASA Astrophysics Data System (ADS)

Rumbaugh, N.; Lemaux, B. C.; Tomczak, A. R.; Shen, L.; Pelliccia, D.; Lubin, L. M.; Kocevski, D. D.; Wu, P.-F.; Gal, R. R.; Mei, S.; Fassnacht, C. D.; Squires, G. K.

2018-05-01

We evaluated the effectiveness of different indicators of cluster virialization using 12 large-scale structures in the ORELSE survey spanning from 0.7 < z < 1.3. We located diffuse X-ray emission from 16 galaxy clusters using Chandra observations. We studied the properties of these clusters and their members, using Chandra data in conjunction with optical and near-IR imaging and spectroscopy. We measured X-ray luminosities and gas temperatures of each cluster, as well as velocity dispersions of their member galaxies. We compared these results to scaling relations derived from virialized clusters, finding significant offsets of up to 3-4σ for some clusters, which could indicate they are disturbed or still forming. We explored if other properties of the clusters correlated with these offsets by performing a set of tests of virialization and substructure on our sample, including Dressler-Schectman tests, power ratios, analyses of the velocity distributions of galaxy populations, and centroiding differences. For comparison to a wide range of studies, we used two sets of tests: ones that did and did not use spectral energy distribution fitting to obtain rest-frame colours, stellar masses, and photometric redshifts of galaxies. Our results indicated that the difference between the stellar mass or light mean-weighted center and the X-ray center, as well as the projected offset of the most-massive/brightest cluster galaxy from other cluster centroids had the strongest correlations with scaling relation offsets, implying they are the most robust indicators of cluster virialization and can be used for this purpose when X-ray data is insufficiently deep for reliable LX and TX measurements.

How well does CO emission measure the H2 mass of MCs?

NASA Astrophysics Data System (ADS)

Szűcs, László; Glover, Simon C. O.; Klessen, Ralf S.

2016-07-01

We present numerical simulations of molecular clouds (MCs) with self-consistent CO gas-phase and isotope chemistry in various environments. The simulations are post-processed with a line radiative transfer code to obtain 12CO and 13CO emission maps for the J = 1 → 0 rotational transition. The emission maps are analysed with commonly used observational methods, I.e. the 13CO column density measurement, the virial mass estimate and the so-called XCO (also CO-to-H2) conversion factor, and then the inferred quantities (I.e. mass and column density) are compared to the physical values. We generally find that most methods examined here recover the CO-emitting H2 gas mass of MCs within a factor of 2 uncertainty if the metallicity is not too low. The exception is the 13CO column density method. It is affected by chemical and optical depth issues, and it measures both the true H2 column density distribution and the molecular mass poorly. The virial mass estimate seems to work the best in the considered metallicity and radiation field strength range, even when the overall virial parameter of the cloud is above the equilibrium value. This is explained by a systematically lower virial parameter (I.e. closer to equilibrium) in the CO-emitting regions; in CO emission, clouds might seem (sub-)virial, even when, in fact, they are expanding or being dispersed. A single CO-to-H2 conversion factor appears to be a robust choice over relatively wide ranges of cloud conditions, unless the metallicity is low. The methods which try to take the metallicity dependence of the conversion factor into account tend to systematically overestimate the true cloud masses.

Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics

NASA Astrophysics Data System (ADS)

Tortora, Maxime M. C.; Doye, Jonathan P. K.

2017-12-01

We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of neighbour lists through the combined use of recursive atom-decomposition techniques and binary overlap search schemes, is shown to scale sub-logarithmically with particle resolution in the case of molecular systems with high aspect ratios. Its implementation within an efficient numerical and theoretical framework based on classical density functional theory enables us to investigate the cholesteric self-assembly of a wide range of experimentally relevant particle models. We illustrate the method through the determination of the cholesteric behavior of hard, structurally resolved twisted cuboids, and report quantitative evidence of the long-predicted phase handedness inversion with increasing particle thread angles near the phenomenological threshold value of 45°. Our results further highlight the complex relationship between microscopic structure and helical twisting power in such model systems, which may be attributed to subtle geometric variations of their chiral excluded-volume manifold.

A Catalog of Quasar Properties from the Baryon Oscillation Spectroscopic Survey

NASA Astrophysics Data System (ADS)

Chen, Zhi-Fu; Pan, Da-Sheng; Pang, Ting-Ting; Huang, Yong

2018-01-01

Using the quasars with z em < 0.9 from the Baryon Oscillation Spectroscopic Survey, we measure the spectral characteristics, including continuum and emission lines, around the Hβ and Hα spectral regions, which are lacking in Quasar Data Release 12 (DR12Q). We estimate the virial black hole mass from broad Hα and/or Hβ, and infer quasar redshifts from [O III] λ5007 emission lines. All the measurements and derived quantities are publicly available. A comparison between [O III] λ5007 redshifts and the visual inspection redshifts included in DR12Q indicates that the visual inspection redshifts are robust. We find that the full widths at half maximum of the broad Hα are consistent with those of the broad Hβ, while both the equivalent widths and line luminosities of the broad Hα are obviously larger than the corresponding quantities of the broad Hβ. We also find that there is an obviously systematic offset between the Hβ and Hα based mass if they are inferred from the empirical relationships in the literature. Using our large quasar sample, we have improved the Hβ and Hα based mass estimators by minimizing the difference between the Hβ- and Hα-based masses. For the black hole mass estimator (Equation (1)), we find that the coefficients (a, b) = (7.00, 0.50) for Hα and (a, b) = (6.96, 0.50) for Hβ are the best choices.

Extended law of corresponding states in short-range square wells: a potential energy landscape study.

PubMed

Foffi, Giuseppe; Sciortino, Francesco

2006-11-01

We study the statistical properties of the potential energy landscape of a system of particles interacting via a very short-range square-well potential (of depth -u0) as a function of the range of attraction Delta to provide thermodynamic insights of the Noro and Frenkel [M. G. Noro and D. Frenkel, J. Chem. Phys. 113, 2941 (2000)] scaling. We exactly evaluate the basin free energy and show that it can be separated into a vibrational (Delta dependent) and a floppy (Delta independent) component. We also show that the partition function is a function of Deltaebetauo, explaining the equivalence of the thermodynamics for systems characterized by the same second virial coefficient. An outcome of our approach is the possibility of counting the number of floppy modes (and their entropy).

Real gas flow parameters for NASA Langley 22-inch Mach 20 helium tunnel

NASA Technical Reports Server (NTRS)

Hollis, Brian R.

1992-01-01

A computational procedure was developed which can be used to determine the flow properties in hypersonic helium wind tunnels in which real gas behavior is significant. In this procedure, a three-coefficient virial equation of state and the assumption of isentropic nozzle flow are employed to determine the tunnel reservoir, nozzle, throat, freestream, and post-normal shock conditions. This method was applied to a range of conditions which encompasses the operational capabilities of the LaRC 22-Inch Mach 20 Helium Tunnel. Results are presented graphically in the form of real gas correction factors which can be applied to perfect gas calculations. Important thermodynamic properties of helium are also plotted versus pressure and temperature. The computational scheme used to determine the real-helium flow parameters was incorporated into a FORTRAN code which is discussed.

The angular momentum of cosmological coronae and the inside-out growth of spiral galaxies

NASA Astrophysics Data System (ADS)

Pezzulli, Gabriele; Fraternali, Filippo; Binney, James

2017-05-01

Massive and diffuse haloes of hot gas (coronae) are important intermediaries between cosmology and galaxy evolution, storing mass and angular momentum acquired from the cosmic web until eventual accretion on to star-forming discs. We introduce a method to reconstruct the rotation of a galactic corona, based on its angular momentum distribution (AMD). This allows us to investigate in what conditions the angular momentum acquired from tidal torques can be transferred to star-forming discs and explain observed galaxy-scale processes, such as inside-out growth and the build-up of abundance gradients. We find that a simple model of an isothermal corona with a temperature slightly smaller than virial and a cosmologically motivated AMD is in good agreement with galaxy evolution requirements, supporting hot-mode accretion as a viable driver for the evolution of spiral galaxies in a cosmological context. We predict moderately sub-centrifugal rotation close to the disc and slow rotation close to the virial radius. Motivated by the observation that the Milky Way has a relatively hot corona (T ≃ 2 × 106 K), we also explore models with a temperature larger than virial. To be able to drive inside-out growth, these models must be significantly affected by feedback, either mechanical (ejection of low angular momentum material) or thermal (heating of the central regions). However, the agreement with galaxy evolution constraints becomes, in these cases, only marginal, suggesting that our first and simpler model may apply to a larger fraction of galaxy evolution history.

Determination of the quaternary phase diagram of the water-ethylene glycol-sucrose-NaCl system and a comparison between two theoretical methods for synthetic phase diagrams

PubMed Central

Han, Xu; Liu, Yang; Critser, John K.

2010-01-01

Characterization of the thermodynamic properties of multi-solute aqueous solutions is of critical importance for biological and biochemical research. For example, the phase diagrams of aqueous systems, containing salts, saccharides, and plasma membrane permeating solutes, are indispensible in the field of cryobiology and pharmacology. However, only a few ternary phase diagrams are currently available for these systems. In this study, an auto-sampler differential scanning calorimeter (DSC) was used to determine the quaternary phase diagram of the water-ethylene glycol-sucrose-NaCl system. To improve the accuracy of melting point measurement, a “mass redemption” method was also applied for the DSC technique. Base on the analyses of these experimental data, a comparison was made between the two practical approaches to generate phase diagrams of multi-solute solutions from those of single-solute solutions: the summation of cubic polynomial melting point equations versus the use of osmotic virial equations with cross coefficients. The calculated values of the model standard deviations suggested that both methods are satisfactory for characterizing this quaternary system. PMID:20447385

Superestructuras en el universo: caracterización e identificación en el catálgo SDSS-DR7

NASA Astrophysics Data System (ADS)

Luparello, H. E.; Lares, M.; García Lambas, D.; Padilla, N.

Superclusters are the largest gravitationally bound systems in the Universe. These structures are not presently virialized, so the application of theoreti- cal arguments in their identification is not straightforward. Luparello et al., (2011) present an identification method and establish the values of the pa- rameters in order to ensure that superstructures in the present Universe will evolve into virialized structures. In this work we define and characterize the largest structures in the Universe, in the framework of the cosmological model CDM. We briefly describe the Future Virialized Structures (FVS) identification method applied to the seventh data release of the Sloan Dig- ital Sky Survey (SDSS-DR7, Abazajian et al., 2009) in the redshift range 0.04 < z < 0.12 and present the main properties of the FVS catalogue. FULL TEXT IN SPANISH

AdS/CFT and local renormalization group with gauge fields

NASA Astrophysics Data System (ADS)

Kikuchi, Ken; Sakai, Tadakatsu

2016-03-01

We revisit a study of local renormalization group (RG) with background gauge fields incorporated using the AdS/CFT correspondence. Starting with a (d+1)-dimensional bulk gravity coupled to scalars and gauge fields, we derive a local RG equation from a flow equation by working in the Hamilton-Jacobi formulation of the bulk theory. The Gauss's law constraint associated with gauge symmetry plays an important role. RG flows of the background gauge fields are governed by vector β-functions, and some of their interesting properties are known to follow. We give a systematic rederivation of them on the basis of the flow equation. Fixing an ambiguity of local counterterms in such a manner that is natural from the viewpoint of the flow equation, we determine all the coefficients uniquely appearing in the trace of the stress tensor for d=4. A relation between a choice of schemes and a virial current is discussed. As a consistency check, these are found to satisfy the integrability conditions of local RG transformations. From these results, we are led to a proof of a holographic c-theorem by determining a full family of schemes where a trace anomaly coefficient is related with a holographic c-function.

Ab Initio Values of the Thermophysical Properties of Helium as Standards

PubMed Central

Hurly, John J.; Moldover, Michael R.

2000-01-01

Recent quantum mechanical calculations of the interaction energy of pairs of helium atoms are accurate and some include reliable estimates of their uncertainty. We combined these ab initio results with earlier published results to obtain a helium-helium interatomic potential that includes relativistic retardation effects over all ranges of interaction. From this potential, we calculated the thermophysical properties of helium, i.e., the second virial coefficients, the dilute-gas viscosities, and the dilute-gas thermal conductivities of 3He, 4He, and their equimolar mixture from 1 K to 104 K. We also calculated the diffusion and thermal diffusion coefficients of mixtures of 3He and 4He. For the pure fluids, the uncertainties of the calculated values are dominated by the uncertainties of the potential; for the mixtures, the uncertainties of the transport properties also include contributions from approximations in the transport theory. In all cases, the uncertainties are smaller than the corresponding experimental uncertainties; therefore, we recommend the ab initio results be used as standards for calibrating instruments relying on these thermophysical properties. We present the calculated thermophysical properties in easy-to-use tabular form. PMID:27551630

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

PubMed

Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W

2015-07-23

A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model.

Equations of State of Elements Based on the Generalized Fermi-Thomas Theory

DOE R&D Accomplishments Database

Feynman, R. P.; Metropolis, N.; Teller, E.

1947-04-28

The Fermi-Thomas model has been used to derive the equation of state of matter at high pressures and at various temperatures. Calculations have been carried out both without and with the exchange terms. Discussion of similarity transformations lead to the virial theorem and to correlation of solutions for different Z-values.

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

PubMed Central

2017-01-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac–Coulomb and Dirac–Coulomb–Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved. PMID:28595411

Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials

NASA Astrophysics Data System (ADS)

Jäger, Benjamin; Bich, Eckard

2017-06-01

A new potential energy curve for the krypton-helium atom pair was developed using supermolecular ab initio computations for 34 interatomic distances. Values for the interaction energies at the complete basis set limit were obtained from calculations with the coupled-cluster method with single, double, and perturbative triple excitations and correlation consistent basis sets up to sextuple-zeta quality augmented with mid-bond functions. Higher-order coupled-cluster excitations up to the full quadruple level were accounted for in a scheme of successive correction terms. Core-core and core-valence correlation effects were included. Relativistic corrections were considered not only at the scalar relativistic level but also using full four-component Dirac-Coulomb and Dirac-Coulomb-Gaunt calculations. The fitted analytical pair potential function is characterized by a well depth of 31.42 K with an estimated standard uncertainty of 0.08 K. Statistical thermodynamics was applied to compute the krypton-helium cross second virial coefficients. The results show a very good agreement with the best experimental data. Kinetic theory calculations based on classical and quantum-mechanical approaches for the underlying collision dynamics were utilized to compute the transport properties of krypton-helium mixtures in the dilute-gas limit for a large temperature range. The results were analyzed with respect to the orders of approximation of kinetic theory and compared with experimental data. Especially the data for the binary diffusion coefficient confirm the predictive quality of the new potential. Furthermore, inconsistencies between two empirical pair potential functions for the krypton-helium system from the literature could be resolved.

Group galaxy number density profiles far out: Is the `one-halo' term NFW out to >10 virial radii?

NASA Astrophysics Data System (ADS)

Trevisan, M.; Mamon, G. A.; Stalder, D. H.

2017-10-01

While the density profiles (DPs) of Lambda cold dark matter haloes obey the Navarro, Frenk & White (NFW) law out to roughly one virial radius, rvir, the structure of their outer parts is still poorly understood, because the one-halo term describing the halo itself is dominated by the two-halo term representing the other haloes picked up. Using a semi-analytical model, we measure the real-space one-halo number DP of groups out to 20rvir by assigning each galaxy to its nearest group above mass Ma, in units of the group rvir. If Ma is small (large), the outer DP of groups falls rapidly (slowly). We find that there is an optimal Ma for which the stacked DP resembles the NFW model to 0.1 dex accuracy out to 13 virial radii. We find similar long-range NFW surface DPs (out to 10rvir) in the Sloan Digital Sky Survey observations using a galaxy assignment scheme that combines the non-linear virialized regions of groups with their linear outer parts. The optimal Ma scales as the minimum mass of the groups that are stacked to a power 0.25-0.3. The NFW model thus does not solely originate from violent relaxation. Moreover, populating haloes with galaxies using halo occupation distribution models must proceed out to much larger radii than usually done.

X-ray emission from clusters of galaxies

NASA Technical Reports Server (NTRS)

Mushotzky, R. F.

1983-01-01

Some X-ray spectral observations of approximately 30 clusters of galaxies from HEAO-1 are summarized. There exists strong correlations between X-ray luminosity, L(x), and temperature kT in the form L(x)alphaT to the 2.3 power. This result combined with the L(x) central galaxy density relation and the virial theorem indicates that the core dadius of the gas should be roughly independent of L(x) or KT and that more luminous clusters have a greater fraction of their virial mass in gas. The poor correlation of KT and optical velocity dispersion seems to indicate that clusters have a variety of equations of state. There is poor agreement between X-ray imaging observations and optical and X-ray spectral measures of the polytropic index. Most clusters show Fe emission lines with a strong indication that they all have roughly 1/2 solar abundance. The evidence for cooling in the cores of several clusters is discussed based on spectral observations with the Einstein solid state spectrometer.

CCSD(T) potential energy and induced dipole surfaces for N2–H2(D2): retrieval of the collision-induced absorption integrated intensities in the regions of the fundamental and first overtone vibrational transitions.

PubMed

Buryak, Ilya; Lokshtanov, Sergei; Vigasin, Andrey

2012-09-21

The present work aims at ab initio characterization of the integrated intensity temperature variation of collision-induced absorption (CIA) in N(2)-H(2)(D(2)). Global fits of potential energy surface (PES) and induced dipole moment surface (IDS) were made on the basis of CCSD(T) (coupled cluster with single and double and perturbative triple excitations) calculations with aug-cc-pV(T,Q)Z basis sets. Basis set superposition error correction and extrapolation to complete basis set (CBS) limit techniques were applied to both energy and dipole moment. Classical second cross virial coefficient calculations accounting for the first quantum correction were employed to prove the quality of the obtained PES. The CIA temperature dependence was found in satisfactory agreement with available experimental data.

Dielectric-constant gas thermometry

NASA Astrophysics Data System (ADS)

Gaiser, Christof; Zandt, Thorsten; Fellmuth, Bernd

2015-10-01

The principles, techniques and results from dielectric-constant gas thermometry (DCGT) are reviewed. Primary DCGT with helium has been used for measuring T-T90 below the triple point of water (TPW), where T is the thermodynamic temperature and T90 is the temperature on the international temperature scale of 1990 (ITS-90), and, in an inverse regime with T as input quantity, for determining the Boltzmann constant at the TPW. Furthermore, DCGT allows the determination of several important material properties including the polarizability of neon and argon as well as the virial coefficients of helium, neon, and argon. With interpolating DCGT (IDCGT), the ITS-90 has been approximated in the temperature range from 4 K to 25 K. An overview and uncertainty budget for each of these applications of DCGT is provided, accompanied by corroborating evidence from the literature or, for IDCGT, a CIPM key comparison.

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.

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.

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.

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent.

PubMed

Tom, Anvy Moly; Vemparala, Satyavani; Rajesh, R; Brilliantov, Nikolai V

2017-03-01

We perform extensive molecular dynamics simulations of a highly charged, collapsed, flexible polyelectrolyte chain in a poor solvent for the case when the electrostatic interactions, characterized by the reduced Bjerrum length l B , are strong. We find the existence of several sub-regimes in the dependence of the gyration radius of the chain R g on l B characterized by R g ∼ l. In contrast to a good solvent, the exponent γ for a poor solvent crucially depends on the size and valency of the counterions. To explain the different sub-regimes, we generalize the existing counterion fluctuation theory by including a more complete account of all possible volume interactions in the free energy of the polyelectrolyte chain. We also show that the presence of condensed counterions modifies the effective attraction among the chain monomers and modulates the sign of the second virial coefficient under poor solvent conditions.

Efficient molecular dynamics simulations with many-body potentials on graphics processing units

NASA Astrophysics Data System (ADS)

Fan, Zheyong; Chen, Wei; Vierimaa, Ville; Harju, Ari

2017-09-01

Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones. In the conventional force evaluation algorithm for many-body potentials, the force, virial stress, and heat current for a given atom are accumulated within different loops, which could result in write conflict between different threads in a CUDA kernel. In this work, we provide a new force evaluation algorithm, which is based on an explicit pairwise force expression for many-body potentials derived recently (Fan et al., 2015). In our algorithm, the force, virial stress, and heat current for a given atom can be accumulated within a single thread and is free of write conflicts. We discuss the formulations and algorithms and evaluate their performance. A new open-source code, GPUMD, is developed based on the proposed formulations. For the Tersoff many-body potential, the double precision performance of GPUMD using a Tesla K40 card is equivalent to that of the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics code running with about 100 CPU cores (Intel Xeon CPU X5670 @ 2.93 GHz).

Virial Expansion Bounds

NASA Astrophysics Data System (ADS)

Tate, Stephen James

2013-10-01

In the 1960s, the technique of using cluster expansion bounds in order to achieve bounds on the virial expansion was developed by Lebowitz and Penrose (J. Math. Phys. 5:841, 1964) and Ruelle (Statistical Mechanics: Rigorous Results. Benjamin, Elmsford, 1969). This technique is generalised to more recent cluster expansion bounds by Poghosyan and Ueltschi (J. Math. Phys. 50:053509, 2009), which are related to the work of Procacci (J. Stat. Phys. 129:171, 2007) and the tree-graph identity, detailed by Brydges (Phénomènes Critiques, Systèmes Aléatoires, Théories de Jauge. Les Houches 1984, pp. 129-183, 1986). The bounds achieved by Lebowitz and Penrose can also be sharpened by doing the actual optimisation and achieving expressions in terms of the Lambert W-function. The different bound from the cluster expansion shows some improvements for bounds on the convergence of the virial expansion in the case of positive potentials, which are allowed to have a hard core.

Communication: Analytic continuation of the virial series through the critical point using parametric approximants.

PubMed

Barlow, Nathaniel S; Schultz, Andrew J; Weinstein, Steven J; Kofke, David A

2015-08-21

The mathematical structure imposed by the thermodynamic critical point motivates an approximant that synthesizes two theoretically sound equations of state: the parametric and the virial. The former is constructed to describe the critical region, incorporating all scaling laws; the latter is an expansion about zero density, developed from molecular considerations. The approximant is shown to yield an equation of state capable of accurately describing properties over a large portion of the thermodynamic parameter space, far greater than that covered by each treatment alone.

Beyond single-stream with the Schrödinger method

NASA Astrophysics Data System (ADS)

Uhlemann, Cora; Kopp, Michael

2016-10-01

We investigate large scale structure formation of collisionless dark matter in the phase space description based on the Vlasov-Poisson equation. We present the Schrödinger method, originally proposed by \\cite{WK93} as numerical technique based on the Schrödinger Poisson equation, as an analytical tool which is superior to the common standard pressureless fluid model. Whereas the dust model fails and develops singularities at shell crossing the Schrödinger method encompasses multi-streaming and even virialization.

Effects of ionic strength and sugars on the aggregation propensity of monoclonal antibodies: influence of colloidal and conformational stabilities.

PubMed

Saito, Shuntaro; Hasegawa, Jun; Kobayashi, Naoki; Tomitsuka, Toshiaki; Uchiyama, Susumu; Fukui, Kiichi

2013-05-01

To develop a general strategy for optimizing monoclonal antibody (MAb) formulations. Colloidal stabilities of four representative MAbs solutions were assessed based on the second virial coefficient (B 2) at 20°C and 40°C, and net charges at different NaCl concentrations, and/or in the presence of sugars. Conformational stabilities were evaluated from the unfolding temperatures. The aggregation propensities were determined at 40°C and after freeze-thawing. The electrostatic potential of antibody surfaces was simulated for the development of rational formulations. Similar B 2 values were obtained at 20°C and 40°C, implying little dependence on temperature. B 2 correlated quantitatively with aggregation propensities at 40°C. The net charge partly correlated with colloidal stability. Salts stabilized or destabilized MAbs, depending on repulsive or attractive interactions. Sugars improved the aggregation propensity under freeze-thaw stress through improved conformational stability. Uneven and even distributions of potential surfaces were attributed to attractive and strong repulsive electrostatic interactions. Assessment of colloidal stability at the lowest ionic strength is particularly effective for the development of formulations. If necessary, salts are added to enhance the colloidal stability. Sugars further improved aggregation propensities by enhancing conformational stability. These behaviors are rationally predictable according to the surface potentials of MAbs.

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

PubMed Central

Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

2016-01-01

A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

Plasma protein osmotic pressure equations and nomogram for sheep.

PubMed

Yamada, S; Grady, M K; Licko, V; Staub, N C

1991-08-01

The equations developed by Landis and Pappenheimer (Handbook of Physiology. Circulation, 1963, p. 961-1034) for calculating the protein osmotic pressure of human plasma proteins have been frequently used for other animal species without regard to the fractional albumin concentration or correction for protein-protein interaction. Using an electronic osmometer, we remeasured the protein osmotic pressure of purified sheep albumin and sheep plasma partially depleted of albumin. We measured protein osmotic pressures of serial dilutions over the concentration range 0-180 g/l for albumin and 0-100 g/l for the albumin-depleted proteins at room temperature (26 degrees C). Using a nonlinear least squares parameter-fitting computer program, we obtained the equation of best fit for purified albumin, and then we used that equation together with the measured albumin fraction to obtain the best-fit equation for the nonalbumin proteins. The equation for albumin is IIcmH2O,39 degrees C = 0.382C + 0.0028C2 + 0.000013C3, where C is albumin concentration in g/l. The equation for the nonalbumin fraction is IIcmH2O,39 degrees C = 0.119C + 0.0016C2. Up to 200- and 100-g/l protein concentration, respectively, these equations give the least standard error of the estimate for each of the virial coefficients. The computed number-average molecular weight for the nonalbumin proteins is 222,000. Using the new equations, we constructed a nomogram, based on the one of Nitta and co-workers (Tohoku J. Exp. Med. 135: 43-49, 1981). We tested the nomogram using 144 random samples of sheep plasma and lymph from 31 sheep. We obtained a correlation coefficient of 0.99 between the measured and nomogram estimates of protein osmotic pressure.

Code C# for chaos analysis of relativistic many-body systems

NASA Astrophysics Data System (ADS)

Grossu, I. V.; Besliu, C.; Jipa, Al.; Bordeianu, C. C.; Felea, D.; Stan, E.; Esanu, T.

2010-08-01

This work presents a new Microsoft Visual C# .NET code library, conceived as a general object oriented solution for chaos analysis of three-dimensional, relativistic many-body systems. In this context, we implemented the Lyapunov exponent and the “fragmentation level” (defined using the graph theory and the Shannon entropy). Inspired by existing studies on billiard nuclear models and clusters of galaxies, we tried to apply the virial theorem for a simplified many-body system composed by nucleons. A possible application of the “virial coefficient” to the stability analysis of chaotic systems is also discussed. Catalogue identifier: AEGH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 30 053 No. of bytes in distributed program, including test data, etc.: 801 258 Distribution format: tar.gz Programming language: Visual C# .NET 2005 Computer: PC Operating system: .Net Framework 2.0 running on MS Windows Has the code been vectorized or parallelized?: Each many-body system is simulated on a separate execution thread RAM: 128 Megabytes Classification: 6.2, 6.5 External routines: .Net Framework 2.0 Library Nature of problem: Chaos analysis of three-dimensional, relativistic many-body systems. Solution method: Second order Runge-Kutta algorithm for simulating relativistic many-body systems. Object oriented solution, easy to reuse, extend and customize, in any development environment which accepts .Net assemblies or COM components. Implementation of: Lyapunov exponent, “fragmentation level”, “average system radius”, “virial coefficient”, and energy conservation precision test. Additional comments: Easy copy/paste based deployment method. Running time: Quadratic complexity.

DID THE INFANT R136 AND NGC 3603 CLUSTERS UNDERGO RESIDUAL GAS EXPULSION?

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

Banerjee, Sambaran; Kroupa, Pavel, E-mail: sambaran@astro.uni-bonn.de, E-mail: pavel@astro.uni-bonn.de

2013-02-10

Based on kinematic data observed for very young, massive clusters that appear to be in dynamical equilibrium, it has recently been argued that such young systems are examples of where the early residual gas expulsion did not happen or had no dynamical effect. The intriguing scenario of a star cluster forming through a single starburst has thereby been challenged. Choosing the case of the R136 cluster of the Large Magellanic Cloud, the most cited one in this context, we perform direct N-body computations that mimic the early evolution of this cluster including the gas-removal phase (on a thermal timescale). Ourmore » calculations show that under plausible initial conditions which are consistent with observational data, a large fraction (>60%) of a gas-expelled, expanding R136-like cluster is bound to regain dynamical equilibrium by its current age. Therefore, the recent measurements of velocity dispersion in the inner regions of R136, which indicate that the cluster is in dynamical equilibrium, are consistent with an earlier substantial gas expulsion of R136 followed by a rapid re-virialization (in Almost-Equal-To 1 Myr). Additionally, we find that the less massive Galactic NGC 3603 Young Cluster (NYC), with a substantially longer re-virialization time, is likely to be found to have deviated from dynamical equilibrium at its present age ( Almost-Equal-To 1 Myr). The recently obtained stellar proper motions in the central part of the NYC indeed suggest this and are consistent with the computed models. This work significantly extends previous models of the Orion Nebula Cluster which already demonstrated that the re-virialization time of young post-gas-expulsion clusters decreases with increasing pre-expulsion density.« less

Did the Infant R136 and NGC 3603 Clusters Undergo Residual Gas Expulsion?

NASA Astrophysics Data System (ADS)

Banerjee, Sambaran; Kroupa, Pavel

2013-02-01

Based on kinematic data observed for very young, massive clusters that appear to be in dynamical equilibrium, it has recently been argued that such young systems are examples of where the early residual gas expulsion did not happen or had no dynamical effect. The intriguing scenario of a star cluster forming through a single starburst has thereby been challenged. Choosing the case of the R136 cluster of the Large Magellanic Cloud, the most cited one in this context, we perform direct N-body computations that mimic the early evolution of this cluster including the gas-removal phase (on a thermal timescale). Our calculations show that under plausible initial conditions which are consistent with observational data, a large fraction (>60%) of a gas-expelled, expanding R136-like cluster is bound to regain dynamical equilibrium by its current age. Therefore, the recent measurements of velocity dispersion in the inner regions of R136, which indicate that the cluster is in dynamical equilibrium, are consistent with an earlier substantial gas expulsion of R136 followed by a rapid re-virialization (in ≈1 Myr). Additionally, we find that the less massive Galactic NGC 3603 Young Cluster (NYC), with a substantially longer re-virialization time, is likely to be found to have deviated from dynamical equilibrium at its present age (≈1 Myr). The recently obtained stellar proper motions in the central part of the NYC indeed suggest this and are consistent with the computed models. This work significantly extends previous models of the Orion Nebula Cluster which already demonstrated that the re-virialization time of young post-gas-expulsion clusters decreases with increasing pre-expulsion density.

MaGICC baryon cycle: the enrichment history of simulated disc galaxies

NASA Astrophysics Data System (ADS)

Brook, C. B.; Stinson, G.; Gibson, B. K.; Shen, S.; Macciò, A. V.; Obreja, A.; Wadsley, J.; Quinn, T.

2014-10-01

Using cosmological galaxy formation simulations from the MaGICC (Making Galaxies in a Cosmological Context) project, spanning stellar mass from ˜107 to 3 × 1010 M⊙, we trace the baryonic cycle of infalling gas from the virial radius through to its eventual participation in the star formation process. An emphasis is placed upon the temporal history of chemical enrichment during its passage through the corona and circumgalactic medium. We derive the distributions of time between gas crossing the virial radius and being accreted to the star-forming region (which allows for mixing within the corona), as well as the time between gas being accreted to the star-forming region and then ultimately forming stars (which allows for mixing within the disc). Significant numbers of stars are formed from gas that cycles back through the hot halo after first accreting to the star-forming region. Gas entering high-mass galaxies is pre-enriched in low-mass proto-galaxies prior to entering the virial radius of the central progenitor, with only small amounts of primordial gas accreted, even at high redshift (z ˜ 5). After entering the virial radius, significant further enrichment occurs prior to the accretion of the gas to the star-forming region, with gas that is feeding the star-forming region surpassing 0.1 Z⊙ by z = 0. Mixing with halo gas, itself enriched via galactic fountains, is thus crucial in determining the metallicity at which gas is accreted to the disc. The lowest mass simulated galaxy (Mvir ˜ 2 × 1010 M⊙, with M⋆ ˜ 107 M⊙), by contrast, accretes primordial gas through the virial radius and on to the disc, throughout its history. Much like the case for classical analytical solutions to the so-called `G-dwarf problem', overproduction of low-metallicity stars is ameliorated by the interplay between the time of accretion on to the disc and the subsequent involvement in star formation - i.e. due to the inefficiency of star formation. Finally, gas outflow/metal removal rates from star-forming regions as a function of galactic mass are presented.

Surveying the Local Supercluster Plane

NASA Astrophysics Data System (ADS)

Kashibadze, O. G.; Karachentsev, I. D.; Karachentseva, V. E.

2018-04-01

We investigate the distribution and velocity field of galaxies situated in a band of 100 by 20 degrees centered on M87 and oriented along the Local supercluster plane. Our sample amounts 2158 galaxies with radial velocities less than 2000 km s-1. Of them, 1119 galaxies (52%) have distance and peculiar velocity estimates. About 3/4 of early-type galaxies are concentrated within the Virgo cluster core, most of the late-type galaxies in the band locate outside the virial radius. Distribution of gas-rich dwarfs with M HI > M * looks to be insensitive to the Virgo cluster presence. Among 50 galaxy groups in the equatorial supercluster band 6 groups have peculiar velocities about 500-1000 km s-1 comparable with virial motions in rich clusters. The most cryptic case is a flock of nearly 30 galaxies around NGC4278 (Coma I cloud), moving to us with the mean peculiar velocity of -840 km s-1. This cloud (or filament?) resides at a distance of 16.1 Mpc from us and approximately 5 Mpc away from the Virgo center. Galaxies around Virgo cluster exhibit Virgocentric infall with an amplitude of about 500 km s-1. Assuming the spherically symmetric radial infall, we estimate the radius of the zero-velocity surface to be R 0 = (7.0±0.3) Mpc that yields the total mass of Virgo cluster to be (7.4 ± 0.9)× 1014M⊙ in tight agreement with its virial mass estimates. We conclude that the Virgo outskirts does not contain significant amounts of dark mater beyond its virial core.

STABILITY OF GAS CLOUDS IN GALACTIC NUCLEI: AN EXTENDED VIRIAL THEOREM

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

Chen, Xian; Cuadra, Jorge; Amaro-Seoane, Pau, E-mail: xchen@astro.puc.cl, E-mail: jcuadra@astro.puc.cl, E-mail: Pau.Amaro-Seoane@aei.mpg.de

2016-03-10

Cold gas entering the central 1–10{sup 2} pc of a galaxy fragments and condenses into clouds. The stability of the clouds determines whether they will be turned into stars or can be delivered to the central supermassive black hole (SMBH) to turn on an active galactic nucleus (AGN). The conventional criteria to assess the stability of these clouds, such as the Jeans criterion and Roche (or tidal) limit, are insufficient here, because they assume the dominance of self-gravity in binding a cloud, and neglect external agents, such as pressure and tidal forces, which are common in galactic nuclei. We formulatemore » a new scheme for judging this stability. We first revisit the conventional Virial theorem, taking into account an external pressure, to identify the correct range of masses that lead to stable clouds. We then extend the theorem to further include an external tidal field, which is equally crucial for the stability in the region of our interest—in dense star clusters, around SMBHs. We apply our extended Virial theorem to find new solutions to controversial problems, namely, the stability of the gas clumps in AGN tori, the circum-nuclear disk in the Galactic Center, and the central molecular zone of the Milky Way. The masses we derive for these structures are orders of magnitude smaller than the commonly used Virial masses (equivalent to the Jeans mass). Moreover, we prove that these clumps are stable, contrary to what one would naively deduce from the Roche (tidal) limit.« less

Mergers and Mass Accretion for Infalling Halos Both End Well Outside Cluster Virial Radii

NASA Astrophysics Data System (ADS)

Behroozi, Peter S.; Wechsler, Risa H.; Lu, Yu; Hahn, Oliver; Busha, Michael T.; Klypin, Anatoly; Primack, Joel R.

2014-06-01

We find that infalling dark matter halos (i.e., the progenitors of satellite halos) begin losing mass well outside the virial radius of their eventual host halos. The peak mass occurs at a range of clustercentric distances, with median and 68th percentile range of 1.8^{+2.3}_{-1.0} \\,R_{vir,host} for progenitors of z = 0 satellites. The peak circular velocity for infalling halos occurs at significantly larger distances (3.7^{+3.3}_{-2.2} \\,R_{vir,host} at z = 0). This difference arises because different physical processes set peak circular velocity (typically, ~1:5 and larger mergers which cause transient circular velocity spikes) and peak mass (typically, smooth accretion) for infalling halos. We find that infalling halos also stop having significant mergers well before they enter the virial radius of their eventual hosts. Mergers larger than a 1:40 ratio in halo mass end for infalling halos at similar clustercentric distances (~1.9 R vir, host) as the end of overall mass accretion. However, mergers larger than 1:3 typically end for infalling halos at more than four virial radial away from their eventual hosts. This limits the ability of mergers to affect quenching and morphology changes in clusters. We also note that the transient spikes which set peak circular velocity may lead to issues with abundance matching on that parameter, including unphysical galaxy stellar mass growth profiles near clusters; we propose a simple observational test to check if a better halo proxy for galaxy stellar mass exists.

Dynamics of the baryonic component in hierarchical clustering universes

NASA Technical Reports Server (NTRS)

Navarro, Julio

1993-01-01

I present self-consistent 3-D simulations of the formation of virialized systems containing both gas and dark matter in a flat universe. A fully Lagrangian code based on the Smoothed Particle Hydrodynamics technique and a tree data structure has been used to evolve regions of comoving radius 2-3 Mpc. Tidal effects are included by coarse-sampling the density of the outer regions up to a radius approx. 20 Mpc. Initial conditions are set at high redshift (z greater than 7) using a standard Cold Dark Matter perturbation spectrum and a baryon mass fraction of 10 percent (omega(sub b) = 0.1). Simulations in which the gas evolves either adiabatically or radiates energy at a rate determined locally by its cooling function were performed. This allows us to investigate with the same set of simulations the importance of radiative losses in the formation of galaxies and the equilibrium structure of virialized systems where cooling is very inefficient. In the absence of radiative losses, the simulations can be rescaled to the density and radius typical of galaxy clusters. A summary of the main results is presented.

VizieR Online Data Catalog: MSX high-contrast IRDCs with NH3 (Chira+,

NASA Astrophysics Data System (ADS)

Chira, R.-A.; Beuther, H.; Linz, H.; Walmsley, C. M.; Menten, K. M.; Bonfman, L.

2013-02-01

Based on MSX data, a catalogue of more than 10,000 candidate IRDCs was compiled. From this catalogue we selected a complete sample of northern hemisphere high-contrast IRDCs with Galactic longitudes >=19.27° (and nine exceptions with Galactic longitudes <19°). The sample was observed in ammonia (1,1) and (2,2) inversion transitions with the Effelsberg 100-m telescope. NH3 parameters are derived for 109 sample sources. For each source galactic coordinates, brightness temperatures, line width FWHMs and optical depths of (1,1) and (2,2) inversion lines and LSR velocity of (1,1) inversion line are given. Furthermore, we derived the rotation and kinetic temperatures, ammonia column densities, kinematic distances and virial masses using the NH3 data. In addition, notes about whether the sources being associated with Spitzer sources or not are given. Using ATLASGAL data, the 870 micron flux densities gas masses, virial parameters, H2 column densities and NH3 abundances are given. In addition, we listed the sample sources where no ammonia which did not fulfil our selection criteria. (4 data files).

The XMM Cluster Outskirts Project (X-COP)

NASA Astrophysics Data System (ADS)

Eckert, D.

2017-10-01

The outskirts of galaxy clusters (typically the regions located beyond R500) are the regions where the transition between the virialized ICM and the infalling material from the large-scale structure takes place. As such, they play a central role in our understanding of the processes leading to the virialization of the accreting gas within the central dark-matter halo. I will give an overview of the XMM cluster outskirts project (X-COP), a very large program on XMM to study the virial region of galaxy clusters with unprecedented details. I will show how X-ray observations can be combined with the Sunyaev-Zeldovich signal to recover the thermodynamic properties and hydrostatic mass of the ICM, bypassing the need for expensive X-ray spectroscopic observations. I will discuss the results obtained using this technique on Abell 2142 and Abell 2319 and give prospects for the results expected using the full X-COP sample. I will also present recent results on the search for warm-hot baryons in the filaments connected to clusters, emphasizing on the discovery of 3 filaments of 10-million-degree gas connected to the massive cluster Abell 2744.

Investigations of the Local supercluster velocity field. II. A study using Tolman-Bondi solution and galaxies with accurate distances from the Cepheid PL-relation

NASA Astrophysics Data System (ADS)

Ekholm, T.; Lanoix, P.; Teerikorpi, P.; Paturel, G.; Fouqué, P.

1999-11-01

A sample of 32 galaxies with accurate distance moduli from the Cepheid PL-relation (Lanoix \\cite{Lanoix99}) has been used to study the dynamical behaviour of the Local (Virgo) supercluster. We used analytical Tolman-Bondi (TB) solutions for a spherically symmetric density excess embedded in the Einstein-deSitter universe (q_0=0.5). Using 12 galaxies within Theta =30degr from the centre we found a mass estimate of 1.62M_virial for the Virgo cluster. This agrees with the finding of Teerikorpi et al. (\\cite{Teerikorpi92}) that TB-estimate may be larger than virial mass estimate from Tully & Shaya (\\cite{Tully84}). Our conclusions do not critically depend on our primary choice of the global H_0=57 km s-1 Mpc{-1} established from SNe Ia (Lanoix \\cite{Lanoix99}). The remaining galaxies outside Virgo region do not disagree with this value. Finally, we also found a TB-solution with the H_0 and q_0 cited yielding exactly one virial mass for the Virgo cluster.

Isolated Galaxies and Isolated Satellite Systems

NASA Astrophysics Data System (ADS)

Ann, H. B.; Park, C.; Choi, Y. Y.

2010-10-01

We search for isolated galaxies using a volume-limited sample of galaxies with 0.02 < z < 0.04742 from SDSS DR7 supplemented by bright galaxies. We devise a diagnostic tool to select isolated galaxies in different environments using the projected separation (rp) normalized by the virial radius of the nearest neighbor (rvir,nei) and the local background density. We find that the isolation condition of rp > rvir,nei and ρ < ρbar well segregates the CIG galaxies. We confirm the morphology conformity between the host and their satellites, which suggests the importance to galaxy evolution of hydrodynamic interactions among galaxies within their virial radii.

Comparison of non-ideal solution theories for multi-solute solutions in cryobiology and tabulation of required coefficients.

PubMed

Zielinski, Michal W; McGann, Locksley E; Nychka, John A; Elliott, Janet A W

2014-10-01

Thermodynamic solution theories allow the prediction of chemical potentials in solutions of known composition. In cryobiology, such models are a critical component of many mathematical models that are used to simulate the biophysical processes occurring in cells and tissues during cryopreservation. A number of solution theories, both thermodynamically ideal and non-ideal, have been proposed for use with cryobiological solutions. In this work, we have evaluated two non-ideal solution theories for predicting water chemical potential (i.e. osmolality) in multi-solute solutions relevant to cryobiology: the Elliott et al. form of the multi-solute osmotic virial equation, and the Kleinhans and Mazur freezing point summation model. These two solution theories require fitting to only single-solute data, although they can make predictions in multi-solute solutions. The predictions of these non-ideal solution theories were compared to predictions made using ideal dilute assumptions and to available literature multi-solute experimental osmometric data. A single, consistent set of literature single-solute solution data was used to fit for the required solute-specific coefficients for each of the non-ideal models. Our results indicate that the two non-ideal solution theories have similar overall performance, and both give more accurate predictions than ideal models. These results can be used to select between the non-ideal models for a specific multi-solute solution, and the updated coefficients provided in this work can be used to make the desired predictions. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

The isotropic-nematic and nematic-nematic phase transition of binary mixtures of tangent hard-sphere chain fluids: An analytical equation of state

NASA Astrophysics Data System (ADS)

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

2014-01-01

An analytical equation of state (EoS) is derived to describe the isotropic (I) and nematic (N) phase of linear- and partially flexible tangent hard-sphere chain fluids and their mixtures. The EoS is based on an extension of Onsager's second virial theory that was developed in our previous work [T. van Westen, B. Oyarzún, T. J. H. Vlugt, and J. Gross, J. Chem. Phys. 139, 034505 (2013)]. Higher virial coefficients are calculated using a Vega-Lago rescaling procedure, which is hereby generalized to mixtures. The EoS is used to study (1) the effect of length bidispersity on the I-N and N-N phase behavior of binary linear tangent hard-sphere chain fluid mixtures, (2) the effect of partial molecular flexibility on the binary phase diagram, and (3) the solubility of hard-sphere solutes in I- and N tangent hard-sphere chain fluids. By changing the length bidispersity, two types of phase diagrams were found. The first type is characterized by an I-N region at low pressure and a N-N demixed region at higher pressure that starts from an I-N-N triphase equilibrium. The second type does not show the I-N-N equilibrium. Instead, the N-N region starts from a lower critical point at a pressure above the I-N region. The results for the I-N region are in excellent agreement with the results from molecular simulations. It is shown that the N-N demixing is driven both by orientational and configurational/excluded volume entropy. By making the chains partially flexible, it is shown that the driving force resulting from the configurational entropy is reduced (due to a less anisotropic pair-excluded volume), resulting in a shift of the N-N demixed region to higher pressure. Compared to linear chains, no topological differences in the phase diagram were found. We show that the solubility of hard-sphere solutes decreases across the I-N phase transition. Furthermore, it is shown that by using a liquid crystal mixture as the solvent, the solubility difference can by maximized by tuning the composition. Theoretical results for the Henry's law constant of the hard-sphere solute are in good agreement with the results from molecular simulation.

Implications of the Large O VI Columns around Low-redshift L ∗ Galaxies

NASA Astrophysics Data System (ADS)

McQuinn, Matthew; Werk, Jessica K.

2018-01-01

Observations reveal massive amounts of O VI around star-forming L * galaxies, with covering fractions of near unity extending to the host halo’s virial radius. This O VI absorption is typically kinematically centered upon photoionized gas, with line widths that are suprathermal and kinematically offset from the galaxy. We discuss various scenarios and whether they could result in the observed phenomenology (cooling gas flows, boundary layers, shocks, virialized gas). If collisionally ionized, as we argue is most probable, the O VI observations require that the circumgalactic medium (CGM) of L * galaxies holds nearly all of the associated baryons within a virial radius (∼ {10}11 {M}ȯ ) and hosts massive flows of cooling gas with ≈ 30[{nT}/30 {{cm}}-3 {{K}}] {M}ȯ {{yr}}-1, which must be largely prevented from accreting onto the host galaxy. Cooling and feedback energetics considerations require 10< {nT}< 100 cm‑3 K for the warm and hot halo gases. We argue that virialized gas, boundary layers, hot winds, and shocks are unlikely to directly account for the bulk of the O VI. Furthermore, we show that there is a robust constraint on the number density of many of the photoionized ∼ {10}4 {{K}} absorption systems that yields upper bounds in the range n< (0.1-3) × {10}-3(Z/0.3) cm‑3, suggesting that the dominant pressure in some photoionized clouds is nonthermal. This constraint is in accordance with the low densities inferred from more complex photoionization modeling. The large amount of cooling gas that is inferred could re-form these clouds in a fraction of the halo dynamical time, and it requires much of the feedback energy available from supernovae to be dissipated in the CGM.

Depletion interaction between colloids mediated by an athermal polymer blend

NASA Astrophysics Data System (ADS)

Chervanyov, A. I.

2018-03-01

We calculate the immersion energy of a colloid and the potential of the depletion interaction (DI) acting between colloids immersed in an athermal polymer blend. The developed theory has no limitations with respect to the polymer-to-colloid size ratios and polymer densities, covering, in particular, dense polymer blends. We demonstrate that in addition to the standard compressibility-induced mechanism of the DI there exists the mechanism relying on the correlations between compositional fluctuations specific to polymer blends. We quantitatively investigate this "compositional" mechanism of the DI and demonstrate that it causes significant contributions to the effective force acting between colloids. Further we show that relative significance of the contributions to the colloid immersion energy and the depletion potential caused by the above compositional mechanism strongly depends on the mass fractions of the polymer species and their size ratio. We find out that these contributions strongly affect the range of the DI, thus causing a significant increase in the absolute value of the second virial coefficient of the effective potential acting between colloids.

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.

Multivalent-Ion-Activated Protein Adsorption Reflecting Bulk Reentrant Behavior.

PubMed

Fries, Madeleine R; Stopper, Daniel; Braun, Michal K; Hinderhofer, Alexander; Zhang, Fajun; Jacobs, Robert M J; Skoda, Maximilian W A; Hansen-Goos, Hendrik; Roth, Roland; Schreiber, Frank

2017-12-01

Protein adsorption at the solid-liquid interface is an important phenomenon that often can be observed as a first step in biological processes. Despite its inherent importance, still relatively little is known about the underlying microscopic mechanisms. Here, using multivalent ions, we demonstrate the control of the interactions and the corresponding adsorption of net-negatively charged proteins (bovine serum albumin) at a solid-liquid interface. This is demonstrated by ellipsometry and corroborated by neutron reflectivity and quartz-crystal microbalance experiments. We show that the reentrant condensation observed within the rich bulk phase behavior of the system featuring a nonmonotonic dependence of the second virial coefficient on salt concentration c_{s} is reflected in an intriguing way in the protein adsorption d(c_{s}) at the interface. Our findings are successfully described and understood by a model of ion-activated patchy interactions within the framework of the classical density functional theory. In addition to the general challenge of connecting bulk and interface behavior, our work has implications for, inter alia, nucleation at interfaces.

Multivalent-Ion-Activated Protein Adsorption Reflecting Bulk Reentrant Behavior

NASA Astrophysics Data System (ADS)

Fries, Madeleine R.; Stopper, Daniel; Braun, Michal K.; Hinderhofer, Alexander; Zhang, Fajun; Jacobs, Robert M. J.; Skoda, Maximilian W. A.; Hansen-Goos, Hendrik; Roth, Roland; Schreiber, Frank

2017-12-01

Protein adsorption at the solid-liquid interface is an important phenomenon that often can be observed as a first step in biological processes. Despite its inherent importance, still relatively little is known about the underlying microscopic mechanisms. Here, using multivalent ions, we demonstrate the control of the interactions and the corresponding adsorption of net-negatively charged proteins (bovine serum albumin) at a solid-liquid interface. This is demonstrated by ellipsometry and corroborated by neutron reflectivity and quartz-crystal microbalance experiments. We show that the reentrant condensation observed within the rich bulk phase behavior of the system featuring a nonmonotonic dependence of the second virial coefficient on salt concentration cs is reflected in an intriguing way in the protein adsorption d (cs) at the interface. Our findings are successfully described and understood by a model of ion-activated patchy interactions within the framework of the classical density functional theory. In addition to the general challenge of connecting bulk and interface behavior, our work has implications for, inter alia, nucleation at interfaces.

Static and dynamic light scattering studies on dilute polyrotaxane solutions

NASA Astrophysics Data System (ADS)

Kume, Tetsuya; Araki, Jun; Sakai, Yasuhiro; Mayumi, Koichi; Kidowaki, Masatoshi; Yokoyama, Hideaki; Ito, Kohzo

2009-08-01

Static and dynamic light scattering measurements were performed for dilute polyrotaxane solutions in different types of solvent systems, i.e. dimethylacetamide (DMAc) or dimethylformamide (DMF) containing 1-6 wt% lithium chloride (LiCl), 1 M aqueous sodium hydroxide (NaOH) and dimethylsulfoxide (DMSO). No aggregation of the polyrotaxane in DMF/LiCl was confirmed in the present study. Radius of gyration of the dissolved polyrotaxane was largest in NaOHaq., followed by values in amide solvents/LiCl and that in DMSO, and was probably dominated not by Coulombic repulsion but by the mutual affinity between solvent and polyrotaxane. Ratio of radius of gyration to hydrodynamic radius suggested the flexible random-coiled conformation in DMSO and relatively more extended, semi-flexible ones in amide solvents/LiCl and NaOHaq. The obtained values of second virial coefficient and weight average molecular weight seemed to be affected by a potential change in differential refractive index increments, caused by selective macrocationization or ionization.

The impact of anisotropy and interaction range on the self-assembly of Janus ellipsoids

NASA Astrophysics Data System (ADS)

Ruth, D. P.; Gunton, J. D.; Rickman, J. M.; Li, Wei

2014-12-01

We assess the roles of anisotropy and interaction range on the self-assembly of Janus colloidal particles. In particular, Monte Carlo simulation is employed to investigate the propensity for the formation of aggregates in a spheroidal model of a colloid having a relatively short-ranged interaction that is consistent with experimentally realizable systems. By monitoring the equilibrium distribution of aggregates as a function of temperature and density, we identify a "micelle" transition temperature and discuss its dependence on particle shape. We find that, unlike systems with longer ranged interactions, this system does not form micelles below a transition temperature at low density. Rather, larger clusters comprising 20-40 particles characterize the transition. We then examine the dependence of the second virial coefficient on particle shape and well width to determine how these important system parameters affect aggregation. Finally, we discuss possible strategies suggested by this work to promote self-assembly for the encapsulation of particles.

Saturated liquid density of 1,1-difluoroethane(R 152a) and thermodynamic properties along the vapor-liquid coexistence curve

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

Sato, H.; Okada, M.; Uematsu, M.

1987-01-01

Saturated liquid densities of 1,1-difluoroethane (CH/sub 3/CHF/sub 2/) are measured at temperatures from 223 K to 363 K with the estimated uncertainty of +-0.2% by a magnetic densimetry. The experimental results are compared with the available experimental data and some correlations and equations of state. A simple correlation for the saturated liquid density is developed as a function of temperature. This correlation covers the temperature range up to the critical point which reproduces the present experimental results with the percent means deviation of 0.11%. Adding the available experimental data with respect to the vapor pressure, critical parameters, saturated vapor density,more » and the second virial coefficient to the present saturated liquid density data, the parameters of the Redlich-Kwong-Soave equation of state are determined and the thermodynamic properties along the vapor-liquid coexistence curve are derived.« less

Solubilities of inert gases and methane in H2O and in D2O in the temperature range of 300 to 600 K

NASA Astrophysics Data System (ADS)

Crovetto, Rosa; Fernández-Prini, R.; Japas, María Laura

1982-01-01

The solubility of inert gases and methane in H2O and D2O has been measured between room temperature and 600 K. The calculation of Henry's constants kH, from the solubility data is analyzed in detail; if due account is taken of the nonideality in the gas phase, they can be determined unambiguously up to 520 K. Above this temperature, the ambiguity in kH increases sharply as contributions of third and higher order virial coefficients to the equation of state of the gaseous mixture become more important. The differences of gas solubilities in light and heavy water essentially disappear above the temperature of minimum solubility of the gases. The characteristic thermodynamic features of the aqueous solutions of gases (i.e., large values of -ΔS02 and of ΔC0p2) are still present at 520 K. It is shown that mean-field theories can account for the

Interactions of lysozyme in concentrated electrolyte solutions from dynamic light-scattering measurements.

PubMed Central

Kuehner, D E; Heyer, C; Rämsch, C; Fornefeld, U M; Blanch, H W; Prausnitz, J M

1997-01-01

The diffusion of hen egg-white lysozyme has been studied by dynamic light scattering in aqueous solutions of ammonium sulfate as a function of protein concentration to 30 g/liter. Experiments were conducted under the following conditions: pH 4-7 and ionic strength 0.05-5.0 M. Diffusivity data for ionic strengths up to 0.5 M were interpreted in the context of a two-body interaction model for monomers. From this analysis, two potential-of-mean-force parameters, the effective monomer charge, and the Hamaker constant were obtained. At higher ionic strength, the data were analyzed using a model that describes the diffusion coefficient of a polydisperse system of interacting protein aggregates in terms of an isodesmic, indefinite aggregation equilibrium constant. Data analysis incorporated multicomponent virial and hydrodynamic effects. The resulting equilibrium constants indicate that lysozyme does not aggregate significantly as ionic strength increases, even at salt concentrations near the point of salting-out precipitation. PMID:9414232

Improved distorted wave theory with the localized virial conditions

NASA Astrophysics Data System (ADS)

Hahn, Y. K.; Zerrad, E.

2009-12-01

The distorted wave theory is operationally improved to treat the full collision amplitude, such that the corrections to the distorted wave Born amplitude can be systematically calculated. The localized virial conditions provide the tools necessary to test the quality of successive approximations at each stage and to optimize the solution. The details of the theoretical procedure are explained in concrete terms using a collisional ionization model and variational trial functions. For the first time, adjustable parameters associated with an approximate scattering solution can be fully determined by the theory. A small number of linear parameters are introduced to examine the convergence property and the effectiveness of the new approach.

Hidden Broad-line Regions in Seyfert 2 Galaxies: From the Spectropolarimetric Perspective

NASA Astrophysics Data System (ADS)

Du, Pu; Wang, Jian-Min; Zhang, Zhi-Xiang

2017-05-01

The hidden broad-line regions (BLRs) in Seyfert 2 galaxies, which display broad emission lines (BELs) in their polarized spectra, are a key piece of evidence in support of the unified model for active galactic nuclei (AGNs). However, the detailed kinematics and geometry of hidden BLRs are still not fully understood. The virial factor obtained from reverberation mapping of type 1 AGNs may be a useful diagnostic of the nature of hidden BLRs in type 2 objects. In order to understand the hidden BLRs, we compile six type 2 objects from the literature with polarized BELs and dynamical measurements of black hole masses. All of them contain pseudobulges. We estimate their virial factors, and find the average value is 0.60 and the standard deviation is 0.69, which agree well with the value of type 1 AGNs with pseudobulges. This study demonstrates that (1) the geometry and kinematics of BLR are similar in type 1 and type 2 AGNs of the same bulge type (pseudobulges), and (2) the small values of virial factors in Seyfert 2 galaxies suggest that, similar to type 1 AGNs, BLRs tend to be very thick disks in type 2 objects.

Hidden Broad-line Regions in Seyfert 2 Galaxies: From the Spectropolarimetric Perspective

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

Du, Pu; Wang, Jian-Min; Zhang, Zhi-Xiang, E-mail: dupu@ihep.ac.cn

2017-05-01

The hidden broad-line regions (BLRs) in Seyfert 2 galaxies, which display broad emission lines (BELs) in their polarized spectra, are a key piece of evidence in support of the unified model for active galactic nuclei (AGNs). However, the detailed kinematics and geometry of hidden BLRs are still not fully understood. The virial factor obtained from reverberation mapping of type 1 AGNs may be a useful diagnostic of the nature of hidden BLRs in type 2 objects. In order to understand the hidden BLRs, we compile six type 2 objects from the literature with polarized BELs and dynamical measurements of blackmore » hole masses. All of them contain pseudobulges. We estimate their virial factors, and find the average value is 0.60 and the standard deviation is 0.69, which agree well with the value of type 1 AGNs with pseudobulges. This study demonstrates that (1) the geometry and kinematics of BLR are similar in type 1 and type 2 AGNs of the same bulge type (pseudobulges), and (2) the small values of virial factors in Seyfert 2 galaxies suggest that, similar to type 1 AGNs, BLRs tend to be very thick disks in type 2 objects.« less

Weak Interactions Govern the Viscosity of Concentrated Antibody Solutions: High-Throughput Analysis Using the Diffusion Interaction Parameter

PubMed Central

Connolly, Brian D.; Petry, Chris; Yadav, Sandeep; Demeule, Barthélemy; Ciaccio, Natalie; Moore, Jamie M.R.; Shire, Steven J.; Gokarn, Yatin R.

2012-01-01

Weak protein-protein interactions are thought to modulate the viscoelastic properties of concentrated antibody solutions. Predicting the viscoelastic behavior of concentrated antibodies from their dilute solution behavior is of significant interest and remains a challenge. Here, we show that the diffusion interaction parameter (kD), a component of the osmotic second virial coefficient (B2) that is amenable to high-throughput measurement in dilute solutions, correlates well with the viscosity of concentrated monoclonal antibody (mAb) solutions. We measured the kD of 29 different mAbs (IgG1 and IgG4) in four different solvent conditions (low and high ion normality) and found a linear dependence between kD and the exponential coefficient that describes the viscosity concentration profiles (|R| ≥ 0.9). Through experimentally measured effective charge measurements, under low ion normality where the electroviscous effect can dominate, we show that the mAb solution viscosity is poorly correlated with the mAb net charge (|R| ≤ 0.6). With this large data set, our results provide compelling evidence in support of weak intermolecular interactions, in contrast to the notion that the electroviscous effect is important in governing the viscoelastic behavior of concentrated mAb solutions. Our approach is particularly applicable as a screening tool for selecting mAbs with desirable viscosity properties early during lead candidate selection. PMID:22828333

Unbiased estimators for spatial distribution functions of classical fluids

NASA Astrophysics Data System (ADS)

Adib, Artur B.; Jarzynski, Christopher

2005-01-01

We use a statistical-mechanical identity closely related to the familiar virial theorem, to derive unbiased estimators for spatial distribution functions of classical fluids. In particular, we obtain estimators for both the fluid density ρ(r) in the vicinity of a fixed solute and the pair correlation g(r) of a homogeneous classical fluid. We illustrate the utility of our estimators with numerical examples, which reveal advantages over traditional histogram-based methods of computing such distributions.

A pseudo-thermodynamic description of dispersion for nanocomposites

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

Jin, Yan; Beaucage, Gregory; Vogtt, Karsten

Dispersion in polymer nanocomposites is determined by the kinetics of mixing and chemical affinity. Compounds like reinforcing filler/elastomer blends display some similarity to colloidal solutions in that the filler particles are close to randomly dispersed through processing. It is attractive to apply a pseudo-thermodynamic approach taking advantage of this analogy between the kinetics of mixing for polymer compounds and thermally driven dispersion for colloids. In order to demonstrate this pseudo-thermodynamic approach, two polybutadienes and one polyisoprene were milled with three carbon blacks and two silicas. These samples were examined using small-angle x-ray scattering as a function of filler concentration tomore » determine a pseudo-second order virial coefficient, A2, which is used as an indicator for compatibility of the filler and polymer. It is found that A2 follows the expected behavior with lower values for smaller primary particles indicating that smaller particles are less compatible and more difficult to mix. The measured values of A2 can be used to specify repulsive interaction potentials for coarse grain DPD simulations of filler/elastomer systems. In addition, new methods to quantify the filler percolation threshold and filler mesh size as a function of filler concentration are obtained. Moreover, the results represent a new approach to understanding and predicting compatibility in polymer nanocomposites based on a pseudo-thermodynamic approach.« less

A pseudo-thermodynamic description of dispersion for nanocomposites

DOE PAGES

Jin, Yan; Beaucage, Gregory; Vogtt, Karsten; ...

2017-09-18

Dispersion in polymer nanocomposites is determined by the kinetics of mixing and chemical affinity. Compounds like reinforcing filler/elastomer blends display some similarity to colloidal solutions in that the filler particles are close to randomly dispersed through processing. It is attractive to apply a pseudo-thermodynamic approach taking advantage of this analogy between the kinetics of mixing for polymer compounds and thermally driven dispersion for colloids. In order to demonstrate this pseudo-thermodynamic approach, two polybutadienes and one polyisoprene were milled with three carbon blacks and two silicas. These samples were examined using small-angle x-ray scattering as a function of filler concentration tomore » determine a pseudo-second order virial coefficient, A2, which is used as an indicator for compatibility of the filler and polymer. It is found that A2 follows the expected behavior with lower values for smaller primary particles indicating that smaller particles are less compatible and more difficult to mix. The measured values of A2 can be used to specify repulsive interaction potentials for coarse grain DPD simulations of filler/elastomer systems. In addition, new methods to quantify the filler percolation threshold and filler mesh size as a function of filler concentration are obtained. Moreover, the results represent a new approach to understanding and predicting compatibility in polymer nanocomposites based on a pseudo-thermodynamic approach.« less

Correcting C IV-based virial black hole masses

NASA Astrophysics Data System (ADS)

Coatman, Liam; Hewett, Paul C.; Banerji, Manda; Richards, Gordon T.; Hennawi, Joseph F.; Prochaska, J. Xavier

2017-02-01

The C IVλλ1498,1501 broad emission line is visible in optical spectra to redshifts exceeding z ˜ 5. C IV has long been known to exhibit significant displacements to the blue and these `blueshifts' almost certainly signal the presence of strong outflows. As a consequence, single-epoch virial black hole (BH) mass estimates derived from C IV velocity widths are known to be systematically biased compared to masses from the hydrogen Balmer lines. Using a large sample of 230 high-luminosity (LBol = 1045.5-1048 erg s-1), redshift 1.5 < z < 4.0 quasars with both C IV and Balmer line spectra, we have quantified the bias in C IV BH masses as a function of the C IV blueshift. C IV BH masses are shown to be a factor of 5 larger than the corresponding Balmer-line masses at C IV blueshifts of 3000 km s-1and are overestimated by almost an order of magnitude at the most extreme blueshifts, ≳5000 km s-1. Using the monotonically increasing relationship between the C IV blueshift and the mass ratio BH(C IV)/BH(Hα), we derive an empirical correction to all C IV BH masses. The scatter between the corrected C IV masses and the Balmer masses is 0.24 dex at low C IV blueshifts (˜0 km s-1) and just 0.10 dex at high blueshifts (˜3000 km s-1), compared to 0.40 dex before the correction. The correction depends only on the C IV line properties - i.e. full width at half-maximum and blueshift - and can therefore be applied to all quasars where C IV emission line properties have been measured, enabling the derivation of unbiased virial BH-mass estimates for the majority of high-luminosity, high-redshift, spectroscopically confirmed quasars in the literature.

The link between quasar broad-line region and galaxy-scale outflows and accurate CIV-based black hole masses

NASA Astrophysics Data System (ADS)

Coatman, Liam; Hewett, Paul C.; Banerji, Manda; Richards, Gordon T.; Hennawi, Joseph F.; Prochaska, Jason X.

2017-01-01

Accurate black-hole (BH) mass estimates for high-redshift (z>2) quasars are essential for better understanding the relationship between super-massive BH accretion and star formation. Progress is currently limited by the large systematic errors in virial BH-masses derived from the CIV broad emission line, which is often significantly blueshifted relative to systemic, most likely due to outflowing gas in the quasar broad-line region. We have assembled Balmer-line based BH masses for a large sample of 230 high-luminosity (1045.5-1048 ergs-1), redshift 1.5 3000 kms-1), blueshifted [OIII] emission. We find a strong correlation between the CIV and [OIII] blueshifts. This correlation holds even for quasars at fixed luminosity and suggests that broad line region outflows in quasars are connected to galaxy-scale winds.

Understand rotating isothermal collapses yet

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

Tohline, J.E.

1985-01-01

A scalar virial equation is used to describe the dynamic properties of equilibrium gas clouds, taking into account the relative effects of surface pressure, rotation, self gravity and internal isothermal pressure. Details concerning the internal structure of the clouds are ignored in order to obtain a globalized analytical expression. The obtained solution to the equation is found to agree with the surface-pressure-dominated model of Stahler (1983), and the rotation-dominated model of Hayashi, Narita, and Miyama (1982). On the basis of the analytical expression of virial equilibrium in the clouds, some of the limiting properties of isothermal clouds are described, andmore » a realistic starting model for cloud collapse is proposed. 18 references.« less

Are groups of galaxies virialized systems?

NASA Technical Reports Server (NTRS)

Diaferio, Antonaldo; Ramella, Massimo; Geller, Margaret J.; Ferrari, Attilio

1993-01-01

Groups are systems of galaxies with crossing times t(cr) much smaller than the Hubble time. Most of them have t(cr) less than 0.1/H0. The usual interpretation is that they are in virial equilibrium. We compare the data of the group catalog selected from the CfA redshift survey extension with different N-body models. We show that the distributions of kinematic and dynamical quantities of the groups in the CfA catalog can be reproduced by a single collapsing group observed along different line of sights. This result shows that (1) projection effects dominate the statistics of these systems, and (2) observed groups of galaxies are probably still in the collapse phase.

Thermodynamic studies of aqueous and CCl4 solutions of 15-crown-5 at 298.15 K: an application of McMillan-Mayer and Kirkwood-Buff theories of solutions.

PubMed

Dagade, Dilip H; Shetake, Poonam K; Patil, Kesharsingh J

2007-07-05

The density and osmotic coefficient data for solutions of 15-crown-5 (15C5) in water and in CCl4 solvent systems at 298.15 K have been reported using techniques of densitometry and vapor pressure osmometry in the concentration range of 0.01-2 mol kg-1. The data are used to obtain apparent molar and partial molar volumes, activity coefficients of the components as a function of 15C5 concentration. Using the literature heat of dilution data for aqueous system, it has become possible to calculate entropy of mixing (DeltaS(mix)), excess entropy of solution (DeltaS(E)), and partial molar entropies of the components at different concentrations. The results of all these are compared to those obtained for aqueous 18-crown-6 solutions reported earlier. It has been observed that the partial molar volume of 15C5 goes through a minimum and that of water goes through a maximum at approximately 1.2 mol kg(-1) in aqueous solutions whereas the opposite is true in CCl4 medium but at approximately 0.5 mol kg(-1). The osmotic and activity coefficients of 15C5 and excess free energy change for solution exhibit distinct differences in the two solvent systems studied. These results have been explained in terms of hydrophobic hydration and interactions in aqueous solution while weak solvophobic association of 15C5 molecules in CCl4 solutions is proposed. The data are further subjected to analysis by applying McMillan-Mayer and Kirkwood-Buff theories of solutions. The analysis shows that osmotic second virial coefficient value for 15C5 is marginally less than that of 18C6 indicating that reduction in ring flexibility does not affect the energetics of the interactions much in aqueous solution while the same gets influenced much in nonpolar solvent CCl4.

Adiabiatic invariants of the Kepler problem: an elementary treatment

NASA Astrophysics Data System (ADS)

Borghi, Riccardo

2013-09-01

An elementary introduction to the adiabatic invariants of the Kepler problem is proposed. Unlike the other didactical expositions already present in the literature, which are based on the Hamilton-Jacobi theory of mechanics, our derivation is suitable to be grasped even by first-year undergraduates. A central role in the present analysis is played by an elementary proof of the virial theorem for the Kepler problem which is based on the chain rule for derivatives. As a byproduct of our analysis, an interpretation of Keplerian orbit eccentricities in terms of the time average of the position vector direction is also provided.

Excursion set mass functions for hierarchical Gaussian fluctuations

NASA Technical Reports Server (NTRS)

Bond, J. R.; Kaiser, N.; Cole, S.; Efstathiou, G.

1991-01-01

It is pointed out that most schemes for determining the mass function of virialized objects from the statistics of the initial density perturbation field suffer from the cloud-in-cloud problem of miscounting the number of low-mass clumps, many of which would have been subsumed into larger objects. The paper proposes a solution based on the theory of the excursion sets of F(r, R sub f), the four-dimensional initial density perturbation field smoothed with a continuous hierarchy of filters of radii R sub f.

The virialization density of peaks with general density profiles under spherical collapse

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

Rubin, Douglas; Loeb, Abraham, E-mail: dsrubin@physics.harvard.edu, E-mail: aloeb@cfa.harvard.edu

2013-12-01

We calculate the non-linear virialization density, Δ{sub c}, of halos under spherical collapse from peaks with an arbitrary initial and final density profile. This is in contrast to the standard calculation of Δ{sub c} which assumes top-hat profiles. Given our formalism, the non-linear halo density can be calculated once the shape of the initial peak's density profile and the shape of the virialized halo's profile are provided. We solve for Δ{sub c} for halos in an Einstein de-Sitter and a ΛCDM universe. As examples, we consider power-law initial profiles as well as spherically averaged peak profiles calculated from the statisticsmore » of a Gaussian random field. We find that, depending on the profiles used, Δ{sub c} is smaller by a factor of a few to as much as a factor of 10 as compared to the density given by the standard calculation ( ≈ 200). Using our results, we show that, for halo finding algorithms that identify halos through an over-density threshold, the halo mass function measured from cosmological simulations can be enhanced at all halo masses by a factor of a few. This difference could be important when using numerical simulations to assess the validity of analytic models of the halo mass function.« less

Accretion of satellites on to central galaxies in clusters: merger mass ratios and orbital parameters

NASA Astrophysics Data System (ADS)

Nipoti, Carlo; Giocoli, Carlo; Despali, Giulia

2018-05-01

We study the statistical properties of mergers between central and satellite galaxies in galaxy clusters in the redshift range 0 < z < 1, using a sample of dark-matter only cosmological N-body simulations from Le SBARBINE data set. Using a spherical overdensity algorithm to identify dark-matter haloes, we construct halo merger trees for different values of the overdensity Δc. While the virial overdensity definition allows us to probe the accretion of satellites at the cluster virial radius rvir, higher overdensities probe satellite mergers in the central region of the cluster, down to ≈0.06rvir, which can be considered a proxy for the accretion of satellite galaxies on to central galaxies. We find that the characteristic merger mass ratio increases for increasing values of Δc: more than 60 per cent of the mass accreted by central galaxies since z ≈ 1 comes from major mergers. The orbits of satellites accreting on to central galaxies tend to be more tangential and more bound than orbits of haloes accreting at the virial radius. The obtained distributions of merger mass ratios and orbital parameters are useful to model the evolution of the high-mass end of the galaxy scaling relations without resorting to hydrodynamic cosmological simulations.

Formation of a protocluster: A virialized structure from gravoturbulent collapse. II. A two-dimensional analytical model for a rotating and accreting system

NASA Astrophysics Data System (ADS)

Lee, Yueh-Ning; Hennebelle, Patrick

2016-06-01

Context. Most stars are born in the gaseous protocluster environment where the gas is reprocessed after the global collapse from the diffuse molecular cloud. The knowledge of this intermediate step gives more accurate constraints on star formation characteristics. Aims: We demonstrate that a virialized globally supported structure, in which star formation happens, is formed out of a collapsing molecular cloud, and we derive a mapping from the parent cloud parameters to the protocluster to predict its properties with a view to confront analytical calculations with observations and simulations. Methods: We decomposed the virial theorem into two dimensions to account for the rotation and the flattened geometry. Equilibrium was found by balancing rotation, turbulence, and self-gravity, while turbulence was maintained through accretion driving and it dissipates in one crossing time. We estimated the angular momentum and the accretion rate of the protocluster from the parent cloud properties. Results: The two-dimensional virial model predicts the size and velocity dispersion given the mass of the protocluster and that of the parent cloud. The gaseous protoclusters lie on a sequence of equilibrium with the trend R ~ M0.5 with limited variations, depending on the evolutionary stage, parent cloud, and parameters that are not well known, such as turbulence driving efficiency by accretion and turbulence anisotropy. The model reproduces observations and simulation results successfully. Conclusions: The properties of protoclusters follow universal relations and they can be derived from that of the parent cloud. The gaseous protocluster is an important primary stage of stellar cluster formation, and should be taken into account when studying star formation. Using simple estimates to infer the peak position of the core mass function (CMF) we find a weak dependence on the cluster mass, suggesting that the physical conditions inside protoclusters may contribute to set a CMF, and by extension an initial mass function (IMF), that appears to be independent of the environment.

The Dynamics of Massive Starless Cores with ALMA

NASA Astrophysics Data System (ADS)

Tan, Jonathan C.; Kong, Shuo; Butler, Michael J.; Caselli, Paola; Fontani, Francesco

2013-12-01

How do stars that are more massive than the Sun form, and thus how is the stellar initial mass function (IMF) established? Such intermediate- and high-mass stars may be born from relatively massive pre-stellar gas cores, which are more massive than the thermal Jeans mass. The turbulent core accretion model invokes such cores as being in approximate virial equilibrium and in approximate pressure equilibrium with their surrounding clump medium. Their internal pressure is provided by a combination of turbulence and magnetic fields. Alternatively, the competitive accretion model requires strongly sub-virial initial conditions that then lead to extensive fragmentation to the thermal Jeans scale, with intermediate- and high-mass stars later forming by competitive Bondi-Hoyle accretion. To test these models, we have identified four prime examples of massive (~100 M ⊙) clumps from mid-infrared extinction mapping of infrared dark clouds. Fontani et al. found high deuteration fractions of N2H+ in these objects, which are consistent with them being starless. Here we present ALMA observations of these four clumps that probe the N2D+ (3-2) line at 2.''3 resolution. We find six N2D+ cores and determine their dynamical state. Their observed velocity dispersions and sizes are broadly consistent with the predictions of the turbulent core model of self-gravitating, magnetized (with Alfvén Mach number mA ~ 1) and virialized cores that are bounded by the high pressures of their surrounding clumps. However, in the most massive cores, with masses up to ~60 M ⊙, our results suggest that moderately enhanced magnetic fields (so that mA ~= 0.3) may be needed for the structures to be in virial and pressure equilibrium. Magnetically regulated core formation may thus be important in controlling the formation of massive cores, inhibiting their fragmentation, and thus helping to establish the stellar IMF.

Simulated X-ray galaxy clusters at the virial radius: Slopes of the gas density, temperature and surface brightness profiles

NASA Astrophysics Data System (ADS)

Roncarelli, M.; Ettori, S.; Dolag, K.; Moscardini, L.; Borgani, S.; Murante, G.

2006-12-01

Using a set of hydrodynamical simulations of nine galaxy clusters with masses in the range 1.5 × 1014 < Mvir < 3.4 × 1015Msolar, we have studied the density, temperature and X-ray surface brightness profiles of the intracluster medium in the regions around the virial radius. We have analysed the profiles in the radial range well above the cluster core, the physics of which are still unclear and matter of tension between simulated and observed properties, and up to the virial radius and beyond, where present observations are unable to provide any constraints. We have modelled the radial profiles between 0.3R200 and 3R200 with power laws with one index, two indexes and a rolling index. The simulated temperature and [0.5-2] keV surface brightness profiles well reproduce the observed behaviours outside the core. The shape of all these profiles in the radial range considered depends mainly on the activity of the gravitational collapse, with no significant difference among models including extraphysics. The profiles steepen in the outskirts, with the slope of the power-law fit that changes from -2.5 to -3.4 in the gas density, from -0.5 to -1.8 in the gas temperature and from -3.5 to -5.0 in the X-ray soft surface brightness. We predict that the gas density, temperature and [0.5-2] keV surface brightness values at R200 are, on average, 0.05, 0.60, 0.008 times the measured values at 0.3R200. At 2R200, these values decrease by an order of magnitude in the gas density and surface brightness, by a factor of 2 in the temperature, putting stringent limits on the detectable properties of the intracluster-medium (ICM) in the virial regions.

Giant molecular cloud collisions as triggers of star formation. VI. Collision-induced turbulence

NASA Astrophysics Data System (ADS)

Wu, Benjamin; Tan, Jonathan C.; Nakamura, Fumitaka; Christie, Duncan; Li, Qi

2018-05-01

We investigate collisions between giant molecular clouds (GMCs) as potential generators of their internal turbulence. Using magnetohydrodynamic (MHD) simulations of self-gravitating, magnetized, turbulent GMCs, we compare kinematic and dynamic properties of dense gas structures formed when such clouds collide compared to those that form in non-colliding clouds as self-gravity overwhelms decaying turbulence. We explore the nature of turbulence in these structures via distribution functions of density, velocity dispersions, virial parameters, and momentum injection. We find that the dense clumps formed from GMC collisions have higher effective Mach number, greater overall velocity dispersions, sustain near-virial equilibrium states for longer times, and are the conduit for the injection of turbulent momentum into high density gas at high rates.

Giant molecular cloud collisions as triggers of star formation. VI. Collision-induced turbulence

NASA Astrophysics Data System (ADS)

Wu, Benjamin; Tan, Jonathan C.; Nakamura, Fumitaka; Christie, Duncan; Li, Qi

2018-01-01

We investigate collisions between giant molecular clouds (GMCs) as potential generators of their internal turbulence. Using magnetohydrodynamic (MHD) simulations of self-gravitating, magnetized, turbulent GMCs, we compare kinematic and dynamic properties of dense gas structures formed when such clouds collide compared to those that form in non-colliding clouds as self-gravity overwhelms decaying turbulence. We explore the nature of turbulence in these structures via distribution functions of density, velocity dispersions, virial parameters, and momentum injection. We find that the dense clumps formed from GMC collisions have higher effective Mach number, greater overall velocity dispersions, sustain near-virial equilibrium states for longer times, and are the conduit for the injection of turbulent momentum into high density gas at high rates.

The topology of the Coulomb potential density. A comparison with the electron density, the virial energy density, and the Ehrenfest force density.

PubMed

Ferreira, Lizé-Mari; Eaby, Alan; Dillen, Jan

2017-12-15

The topology of the Coulomb potential density has been studied within the context of the theory of Atoms in Molecules and has been compared with the topologies of the electron density, the virial energy density and the Ehrenfest force density. The Coulomb potential density is found to be mainly structurally homeomorphic with the electron density. The Coulomb potential density reproduces the non-nuclear attractor which is observed experimentally in the molecular graph of the electron density of a Mg dimer, thus, for the first time ever providing an alternative and energetic foundation for the existence of this critical point. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Selecting ultra-faint dwarf candidate progenitors in cosmological N-body simulations at high redshifts

NASA Astrophysics Data System (ADS)

Safarzadeh, Mohammadtaher; Ji, Alexander P.; Dooley, Gregory A.; Frebel, Anna; Scannapieco, Evan; Gómez, Facundo A.; O'Shea, Brian W.

2018-06-01

The smallest satellites of the Milky Way ceased forming stars during the epoch of reionization and thus provide archaeological access to galaxy formation at z > 6. Numerical studies of these ultrafaint dwarf galaxies (UFDs) require expensive cosmological simulations with high mass resolution that are carried out down to z = 0. However, if we are able to statistically identify UFD host progenitors at high redshifts with relatively high probabilities, we can avoid this high computational cost. To find such candidates, we analyse the merger trees of Milky Way type haloes from the high-resolution Caterpillar suite of dark matter only simulations. Satellite UFD hosts at z = 0 are identified based on four different abundance matching (AM) techniques. All the haloes at high redshifts are traced forward in time in order to compute the probability of surviving as satellite UFDs today. Our results show that selecting potential UFD progenitors based solely on their mass at z = 12 (8) results in a 10 per cent (20 per cent) chance of obtaining a surviving UFD at z = 0 in three of the AM techniques we adopted. We find that the progenitors of surviving satellite UFDs have lower virial ratios (η), and are preferentially located at large distances from the main MW progenitor, while they show no correlation with concentration parameter. Haloes with favorable locations and virial ratios are ≈3 times more likely to survive as satellite UFD candidates at z = 0.

Nonideal Solute Chemical Potential Equation and the Validity of the Grouped Solute Approach for Intracellular Solution Thermodynamics.

PubMed

Zielinski, Michal W; McGann, Locksley E; Nychka, John A; Elliott, Janet A W

2017-11-22

The prediction of nonideal chemical potentials in aqueous solutions is important in fields such as cryobiology, where models of water and solute transport-that is, osmotic transport-are used to help develop cryopreservation protocols and where solutions contain many varied solutes and are generally highly concentrated and thus thermodynamically nonideal. In this work, we further the development of a nonideal multisolute solution theory that has found application across a broad range of aqueous systems. This theory is based on the osmotic virial equation and does not depend on multisolute data. Specifically, we derive herein a novel solute chemical potential equation that is thermodynamically consistent with the existing model, and we establish the validity of a grouped solute model for the intracellular space. With this updated solution theory, it is now possible to model cellular osmotic behavior in nonideal solutions containing multiple permeating solutes, such as those commonly encountered by cells during cryopreservation. In addition, because we show here that for the osmotic virial equation the grouped solute approach is mathematically equivalent to treating each solute separately, multisolute solutions in other applications with fixed solute mass ratios can now be treated rigorously with such a model, even when all of the solutes cannot be enumerated.

Cosmic flow around local massive galaxies

NASA Astrophysics Data System (ADS)

Kashibadze, Olga G.; Karachentsev, Igor D.

2018-01-01

Aims: We use accurate data on distances and radial velocities of galaxies around the Local Group, as well as around 14 other massive nearby groups, to estimate their radius of the zero-velocity surface, R0, which separates any group against the global cosmic expansion. Methods: Our R0 estimate was based on fitting the data to the velocity field expected from the spherical infall model, including effects of the cosmological constant. The reported uncertainties were derived by a Monte Carlo simulation. Results: Testing various assumptions about a location of the group barycentre, we found the optimal estimates of the radius to be 0.91 ± 0.05 Mpc for the Local Group, and 0.93 ± 0.02 Mpc for a synthetic group stacked from 14 other groups in the Local Volume. Under the standard Planck model parameters, these quantities correspond to the total mass of the group (1.6 ± 0.2) × 1012M⊙. Thus, we are faced with the paradoxical result that the total mass estimate on the scale of R0 ≈ (3-4)Rvir is only 60% of the virial mass estimate. Anyway, we conclude that wide outskirts of the nearby groups do not contain a large amount of hidden mass outside their virial radius.

General virial theorem for modified-gravity MOND

NASA Astrophysics Data System (ADS)

Milgrom, Mordehai

2014-01-01

An important and useful relation is known to hold in two specific MOND theories. It pertains to low-acceleration, isolated systems of pointlike masses, mp, at positions rp, subject to gravitational forces Fp. It reads ∑prp·Fp=-(2/3)(Ga0)1/2 [(∑pmp)3/2-∑p mp3/2]; a0 is the MOND acceleration constant. Here I show that this relation holds in the nonrelativistic limit of any modified-gravity MOND theory. It follows from only the basic tenets of MOND, which include departure from standard dynamics at accelerations below a0, and space-time scale invariance in the nonrelativistic, low-acceleration limit. This implies space-dilatation invariance of the static, gravitational-field equations, which, in turn, leads to the above point-mass virial relation. Thus, the various MOND predictions and tests based on this relation hold in any modified-gravity MOND theory. Since we do not know that any of the existing MOND theories point in the right direction, it is important to identify such predictions that hold in a much larger class of theories. Among these predictions are the MOND two-body force for arbitrary masses, and a general mass-velocity-dispersion relation of the form σ2=(2/3)(MGa0)1/2[1-∑p(mp/M)3/2], where M = ∑p mp.

The cosmic web and the orientation of angular momenta

NASA Astrophysics Data System (ADS)

Libeskind, Noam I.; Hoffman, Yehuda; Knebe, Alexander; Steinmetz, Matthias; Gottlöber, Stefan; Metuki, Ofer; Yepes, Gustavo

2012-03-01

We use a 64 h-1 Mpc dark-matter-only cosmological simulation to examine the large-scale orientation of haloes and substructures with respect to the cosmic web. A web classification scheme based on the velocity shear tensor is used to assign to each halo in the simulation a web type: knot, filament, sheet or void. Using ˜106 haloes that span ˜3 orders of magnitude in mass, the orientation of the halo's spin and the orbital angular momentum of subhaloes with respect to the eigenvectors of the shear tensor is examined. We find that the orbital angular momentum of subhaloes tends to align with the intermediate eigenvector of the velocity shear tensor for all haloes in knots, filaments and sheets. This result indicates that the kinematics of substructures located deep within the virialized regions of a halo is determined by its infall which in turn is determined by the large-scale velocity shear, a surprising result given the virialized nature of haloes. The non-random nature of subhalo accretion is thus imprinted on the angular momentum measured at z= 0. We also find that the haloes' spin axis is aligned with the third eigenvector of the velocity shear tensor in filaments and sheets: the halo spin axis points along filaments and lies in the plane of cosmic sheets.

Peculiarities of Crystallization of the Restriction Endonuclease EcoRII

NASA Technical Reports Server (NTRS)

Karpove, Elizaveta; Pusey, M.arc L.

1998-01-01

Nucleases interfere with most standard molecular biology procedures. We have purified and crystallized the restriction endonuclease EcoRII, which belongs to the type II of restriction- modification enzyme, to study the protein crystallization process using a "non standard" macromolecule. A procedure for the purification of EcoRII was developed and 99% pure protein as determined by SDS PAGE electrophoresis obtained. Light scattering experiments were performed to assist in screening protein suitable crystallization conditions. The second virial coefficient was determined as a function of precipitating salt concentration, using sodium chloride, ammonium sulfate, and sodium sulfate. Small (maximum size approximately 0.2 mm) well shaped crystals have been obtained. Larger poorly formed crystals (ca 0.5 mm) have also been obtained, but we have been unable to mount them for diff-raction analysis due to their extreme fragility. Crystallization experiments with PEG have shown that using this precipitant, the best crystals are obtained from slightly over-saturated solutions. Use of higher precipitant concentration leads to dendritic crystal formation. EcoRII is difficult to solubilize and meticulous attention must be paid to the presence of reducing agents.

Theory of competitive solvation of polymers by two solvents and entropy-enthalpy compensation in the solvation free energy upon dilution with the second solvent.

PubMed

Dudowicz, Jacek; Freed, Karl F; Douglas, Jack F

2015-06-07

We develop a statistical mechanical lattice theory for polymer solvation by a pair of relatively low molar mass solvents that compete for binding to the polymer backbone. A theory for the equilibrium mixture of solvated polymer clusters {AiBCj} and free unassociated molecules A, B, and C is formulated in the spirit of Flory-Huggins mean-field approximation. This theoretical framework enables us to derive expressions for the boundaries for phase stability (spinodals) and other basic properties of these polymer solutions: the internal energy U, entropy S, specific heat CV, extent of solvation Φsolv, average degree of solvation 〈Nsolv〉, and second osmotic virial coefficient B2 as functions of temperature and the composition of the mixture. Our theory predicts many new phenomena, but the current paper applies the theory to describe the entropy-enthalpy compensation in the free energy of polymer solvation, a phenomenon observed for many years without theoretical explanation and with significant relevance to liquid chromatography and other polymer separation methods.

An experimental study of the thermodynamic properties of 1,1-difluoroethane

NASA Astrophysics Data System (ADS)

Tamatsu, T.; Sato, T.; Sato, H.; Watanabe, K.

1992-11-01

Experimental vapor pressures and P-ρ-T data of an important alternative refrigerant, 1, 1-difluoroethane (HFC-152a), have been measured by means of a constant-volume method coupled with expansion procedures. Sixty P-ρ-T data were measured along eight isochores in a range of temperatures T from 330 to 440 K, at pressures P from 1.6 to 9.3 MPa, and at densities ρ from 51 to 811 kg·m-3. Forty-six vapor pressures were also measured at temperatures from 320 K to the critical temperature. The uncertainties of the temperature and pressure measurements are within ±7mK and ±2kPa, respectively, while the uncertainty of the density values is within ±0.1%. The purity of the sample used is 99.9 wt%. On the basis of the measurements along each isochore, five saturation points were determined and the critical pressure was determined by correlating the vapor-pressure measurements. The second and third virial coefficients for temperatures from 360 to 440 K have also been determined.

Penetrable square-well fluids: exact results in one dimension.

PubMed

Santos, Andrés; Fantoni, Riccardo; Giacometti, Achille

2008-05-01

We introduce a model of attractive penetrable spheres by adding a short-range attractive square well outside a penetrable core, and we provide a detailed analysis of structural and thermodynamical properties in one dimension using the exact impenetrable counterpart as a starting point. The model is expected to describe star polymers in regimes of good and moderate solvent under dilute conditions. We derive the exact coefficients of a low-density expansion up to second order for the radial distribution function and up to fourth order in the virial expansion. These exact results are used as a benchmark to test the reliability of approximate theories (Percus-Yevick and hypernetted chain). Notwithstanding the lack of an exact solution for arbitrary densities, our results are expected to be rather precise within a wide range of temperatures and densities. A detailed analysis of some limiting cases is carried out. In particular, we provide a complete solution of the sticky penetrable-sphere model in one dimension up to the same order in density. The issue of Ruelle's thermodynamics stability is analyzed and the region of a well-defined thermodynamic limit is identified.

Robust three-body water simulation model

NASA Astrophysics Data System (ADS)

Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L.

2011-05-01

The most common potentials used in classical simulations of liquid water assume a pairwise additive form. Although these models have been very successful in reproducing many properties of liquid water at ambient conditions, none is able to describe accurately water throughout its complicated phase diagram. The primary reason for this is the neglect of many-body interactions. To this end, a simulation model with explicit three-body interactions was introduced recently [R. Kumar and J. L. Skinner, J. Phys. Chem. B 112, 8311 (2008), 10.1021/jp8009468]. This model was parameterized to fit the experimental O-O radial distribution function and diffusion constant. Herein we reparameterize the model, fitting to a wider range of experimental properties (diffusion constant, rotational correlation time, density for the liquid, liquid/vapor surface tension, melting point, and the ice Ih density). The robustness of the model is then verified by comparing simulation to experiment for a number of other quantities (enthalpy of vaporization, dielectric constant, Debye relaxation time, temperature of maximum density, and the temperature-dependent second and third virial coefficients), with good agreement.

Salting-in effect on muscle protein extracted from giant squid (Dosidicus gigas).

PubMed

Zhang, Rui; Zhou, Ru; Pan, Weichun; Lin, Weiwei; Zhang, Xiuzhen; Li, Mengya; Li, Jianrong; Niu, Fuge; Li, Ang

2017-01-15

The salting-in effect on muscle protein is well-known in food science but hard to explain using conventional theories. Myofibrillar protein extracted from the giant squid (Dosidicus gigas) was selected as a model muscle protein to study this mechanism in KCl solutions. Changes in the secondary structures of myofibrillar protein molecules caused by concentrated salts, particularly in the paramyosin molecule conformation, have been reported. Zeta-potential determinations showed that these secondary structures have modified protein molecule surfaces. The zeta-potential of the myofibrillar protein molecules fell from -7.24±0.82 to -9.99±1.65mV with increasing salt concentration from 0.1 to 0.5M. The corresponding second virial coefficient increased from -85.43±3.8×10(-7) to -3.45±1.3×10(-7) molmLg(-2). The extended law of corresponding states suggests that reduced attractive interactions increase the protein solubility. Solubility measurements in alternating KCl concentrations showed that the conformational change was reversible. Copyright © 2016 Elsevier Ltd. All rights reserved.

Temperature scaling in a dense vibrofluidized granular material.

PubMed

Sunthar, P; Kumaran, V

1999-08-01

The leading order "temperature" of a dense two-dimensional granular material fluidized by external vibrations is determined. The grain interactions are characterized by inelastic collisions, but the coefficient of restitution is considered to be close to 1, so that the dissipation of energy during a collision is small compared to the average energy of a particle. An asymptotic solution is obtained where the particles are considered to be elastic in the leading approximation. The velocity distribution is a Maxwell-Boltzmann distribution in the leading approximation. The density profile is determined by solving the momentum balance equation in the vertical direction, where the relation between the pressure and density is provided by the virial equation of state. The temperature is determined by relating the source of energy due to the vibrating surface and the energy dissipation due to inelastic collisions. The predictions of the present analysis show good agreement with simulation results at higher densities where theories for a dilute vibrated granular material, with the pressure-density relation provided by the ideal gas law, are in error.

On the isotropic Raman spectrum of Ar2 and how to benchmark ab initio calculations of small atomic clusters: Paradox lost.

PubMed

Chrysos, Michael; Dixneuf, Sophie; Rachet, Florent

2015-07-14

This is the long-overdue answer to the discrepancies observed between theory and experiment in Ar2 regarding both the isotropic Raman spectrum and the second refractivity virial coefficient, BR [Gaye et al., Phys. Rev. A 55, 3484 (1997)]. At the origin of this progress is the advent (posterior to 1997) of advanced computational methods for weakly interconnected neutral species at close separations. Here, we report agreement between the previously taken Raman measurements and quantum lineshapes now computed with the employ of large-scale CCSD or smartly constructed MP2 induced-polarizability data. By using these measurements as a benchmark tool, we assess the degree of performance of various other ab initio computed data for the mean polarizability α, and we show that an excellent agreement with the most recently measured value of BR is reached. We propose an even more refined model for α, which is solution of the inverse-scattering problem and whose lineshape matches exactly the measured spectrum over the entire frequency-shift range probed.

Hard Competition: Stabilizing the Elusive Biaxial Nematic Phase in Suspensions of Colloidal Particles with Extreme Lengths

NASA Astrophysics Data System (ADS)

Dussi, Simone; Tasios, Nikos; Drwenski, Tara; van Roij, René; Dijkstra, Marjolein

2018-04-01

We use computer simulations to study the existence and stability of a biaxial nematic Nb phase in systems of hard polyhedral cuboids, triangular prisms, and rhombic platelets, characterized by a long (L ), medium (M ), and short (S ) particle axis. For all three shape families, we find stable Nb states provided the shape is not only close to the so-called dual shape with M =√{L S } but also sufficiently anisotropic with L /S >9 ,11 ,14 ,23 for rhombi, (two types of) triangular prisms, and cuboids, respectively, corresponding to anisotropies not considered before. Surprisingly, a direct isotropic-Nb transition does not occur in these systems due to a destabilization of Nb by a smectic (for cuboids and prisms) or a columnar (for platelets) phase at small L /S or by an intervening uniaxial nematic phase at large L /S . Our results are confirmed by a density functional theory provided the third virial coefficient is included and a continuous rather than a discrete (Zwanzig) set of particle orientations is taken into account.

Changes in the Molar Ellipticities of HEWL Observed by Circular Dichroism and Quantitated by Time Resolved Fluorescence Anisotropy Under Crystallizing Conditions

NASA Technical Reports Server (NTRS)

Sumida, John

2002-01-01

Fluid models for simple colloids predict that as the protein concentration is increased, crystallization should occur at some sufficiently high concentration regardless of the strength of attraction. However, empirical measurements do not fully support this assertion. Measurements of the second virial coefficient (B22) indicate that protein crystallization occurs only over a discrete range of solution parameters. Furthermore, observations of a strong correlation between protein solubility and B22, has led to an ongoing debate regarding the relationship between the two. Experimental work in our lab, using Hen Egg White Lysozyme (HEWL), previously revealed that the rotational anisotropy of the protein under crystallizing conditions changes systematically with pH, ionic strength and temperature. These observations are now supported by recent work revealing that small changes in the molar ellipticity also occur systematically with changes in ionic strength and temperature. This work demonstrates that under crystallization conditions, the protein native state is characterized by a conformational heterogeneity that may prove fundamental to the relationship between protein crystallization and protein solubility.

Highly accurate potential energy surface for the He-H2 dimer

NASA Astrophysics Data System (ADS)

Bakr, Brandon W.; Smith, Daniel G. A.; Patkowski, Konrad

2013-10-01

A new highly accurate interaction potential is constructed for the He-H2 van der Waals complex. This potential is fitted to 1900 ab initio energies computed at the very large-basis coupled-cluster level and augmented by corrections for higher-order excitations (up to full configuration interaction level) and the diagonal Born-Oppenheimer correction. At the vibrationally averaged H-H bond length of 1.448736 bohrs, the well depth of our potential, 15.870 ± 0.065 K, is nearly 1 K larger than the most accurate previous studies have indicated. In addition to constructing our own three-dimensional potential in the van der Waals region, we present a reparameterization of the Boothroyd-Martin-Peterson potential surface [A. I. Boothroyd, P. G. Martin, and M. R. Peterson, J. Chem. Phys. 119, 3187 (2003)] that is suitable for all configurations of the triatomic system. Finally, we use the newly developed potentials to compute the properties of the lone bound states of 4He-H2 and 3He-H2 and the interaction second virial coefficient of the hydrogen-helium mixture.

Gas expulsion in highly substructured embedded star clusters

NASA Astrophysics Data System (ADS)

Farias, J. P.; Fellhauer, M.; Smith, R.; Domínguez, R.; Dabringhausen, J.

2018-06-01

We investigate the response of initially substructured, young, embedded star clusters to instantaneous gas expulsion of their natal gas. We introduce primordial substructure to the stars and the gas by simplistically modelling the star formation process so as to obtain a variety of substructure distributed within our modelled star-forming regions. We show that, by measuring the virial ratio of the stars alone (disregarding the gas completely), we can estimate how much mass a star cluster will retain after gas expulsion to within 10 per cent accuracy, no matter how complex the background structure of the gas is, and we present a simple analytical recipe describing this behaviour. We show that the evolution of the star cluster while still embedded in the natal gas, and the behaviour of the gas before being expelled, is crucial process that affect the time-scale on which the cluster can evolve into a virialized spherical system. Embedded star clusters that have high levels of substructure are subvirial for longer times, enabling them to survive gas expulsion better than a virialized and spherical system. By using a more realistic treatment for the background gas than our previous studies, we find it very difficult to destroy the young clusters with instantaneous gas expulsion. We conclude that gas removal may not be the main culprit for the dissolution of young star clusters.

Pressure in an exactly solvable model of active fluid

NASA Astrophysics Data System (ADS)

Marini Bettolo Marconi, Umberto; Maggi, Claudio; Paoluzzi, Matteo

2017-07-01

We consider the pressure in the steady-state regime of three stochastic models characterized by self-propulsion and persistent motion and widely employed to describe the behavior of active particles, namely, the Active Brownian particle (ABP) model, the Gaussian colored noise (GCN) model, and the unified colored noise approximation (UCNA) model. Whereas in the limit of short but finite persistence time, the pressure in the UCNA model can be obtained by different methods which have an analog in equilibrium systems, in the remaining two models only the virial route is, in general, possible. According to this method, notwithstanding each model obeys its own specific microscopic law of evolution, the pressure displays a certain universal behavior. For generic interparticle and confining potentials, we derive a formula which establishes a correspondence between the GCN and the UCNA pressures. In order to provide explicit formulas and examples, we specialize the discussion to the case of an assembly of elastic dumbbells confined to a parabolic well. By employing the UCNA we find that, for this model, the pressure determined by the thermodynamic method coincides with the pressures obtained by the virial and mechanical methods. The three methods when applied to the GCN give a pressure identical to that obtained via the UCNA. Finally, we find that the ABP virial pressure exactly agrees with the UCNA and GCN results.

A quasichemical approach for protein-cluster free energies in dilute solution

NASA Astrophysics Data System (ADS)

Young, Teresa M.; Roberts, Christopher J.

2007-10-01

Reversible formation of protein oligomers or small clusters is a key step in processes such as protein polymerization, fibril formation, and protein phase separation from dilute solution. A straightforward, statistical mechanical approach to accurately calculate cluster free energies in solution is presented using a cell-based, quasichemical (QC) approximation for the partition function of proteins in an implicit solvent. The inputs to the model are the protein potential of mean force (PMF) and the corresponding subcell degeneracies up to relatively low particle densities. The approach is tested using simple two and three dimensional lattice models in which proteins interact with either isotropic or anisotropic nearest-neighbor attractions. Comparison with direct Monte Carlo simulation shows that cluster probabilities and free energies of oligomer formation (ΔGi0) are quantitatively predicted by the QC approach for protein volume fractions ˜10-2 (weight/volume concentration ˜10gl-1) and below. For small clusters, ΔGi0 depends weakly on the strength of short-ranged attractive interactions for most experimentally relevant values of the normalized osmotic second virial coefficient (b2*). For larger clusters (i ≫2), there is a small but non-negligible b2* dependence. The results suggest that nonspecific, hydrophobic attractions may not significantly stabilize prenuclei in processes such as non-native aggregation. Biased Monte Carlo methods are shown to accurately provide subcell degeneracies that are intractable to obtain analytically or by direct enumeration, and so offer a means to generalize the approach to mixtures and proteins with more complex PMFs.

Superstructure based on β-CD self-assembly induced by a small guest molecule†

PubMed Central

De Sousa, Frederico B.; Lima, Ana C.; Denadai, Ângelo M. L.; Anconi, Cleber P. A.; De Almeida, Wagner B.; Novato, Willian T. G.; Dos Santos, Hélio F.; Drum, Chester L.; Langer, Robert

2014-01-01

The size, shape and surface chemistry of nanoparticles play an important role in cellular interaction. Thus, the main objective of the present study was the determination of the β-cyclodextrin (β-CD) self-assembly thermodynamic parameters and its structure, aiming to use these assemblies as a possible controlled drug release system. Light scattering measurements led us to obtain the β-CD’s critical aggregation concentration (cac) values, and consequently the thermodynamic parameters of the β-CD spontaneous self-assembly in aqueous solution: ΔaggGo = − 16.31 kJ mol−1, ΔaggHo = − 26.48 kJ mol−1 and TΔaggSo = − 10.53 kJ mol−1 at 298.15 K. Size distribution of the self-assembled nanoparticles below and above cac was 1.5 nm and 60–120 nm, respectively. The number of β-CD molecules per cluster and the second virial coefficient were identified through Debye’s plot and molecular dynamic simulations proposed the three-fold assembly for this system below cac. Ampicillin (AMP) was used as a drug model in order to investigate the key role of the guest molecule in the self-assembly process and the β-CD:AMP supramolecular system was studied in solution, aiming to determine the structure of the supramolecular aggregate. Results obtained in solution indicated that the β-CD’s cac was not affected by adding AMP. Moreover, different complex stoichiometries were identified by nuclear magnetic resonance and isothermal titration calorimetry experiments. PMID:22234498

Collapse transition in polymer models with multiple monomers per site and multiple bonds per edge

NASA Astrophysics Data System (ADS)

Rodrigues, Nathann T.; Oliveira, Tiago J.

2017-12-01

We present results from extensive Monte Carlo simulations of polymer models where each lattice site can be visited by up to K monomers and no restriction is imposed on the number of bonds on each lattice edge. These multiple monomer per site (MMS) models are investigated on the square and cubic lattices, for K =2 and 3, by associating Boltzmann weights ω0=1 , ω1=eβ1 , and ω2=eβ2 to sites visited by 1, 2, and 3 monomers, respectively. Two versions of the MMS models are considered for which immediate reversals of the walks are allowed (RA) or forbidden (RF). In contrast to previous simulations of these models, we find the same thermodynamic behavior for both RA and RF versions. In three dimensions, the phase diagrams, in space β2×β1 , are featured by coil and globule phases separated by a line of Θ points, as thoroughly demonstrated by the metric νt, crossover ϕt, and entropic γt exponents. The existence of the Θ lines is also confirmed by the second virial coefficient. This shows that no discontinuous collapse transition exists in these models, in contrast to previous claims based on a weak bimodality observed in some distributions, which indeed exists in a narrow region very close to the Θ line when β1<0 . Interestingly, in two dimensions, only a crossover is found between the coil and globule phases.

Third-order perturbative lattice and complex Langevin analyses of the finite-temperature equation of state of nonrelativistic fermions in one dimension

NASA Astrophysics Data System (ADS)

Loheac, Andrew C.; Drut, Joaquín E.

2017-05-01

We analyze the pressure and density equations of state of unpolarized nonrelativistic fermions at finite temperature in one spatial dimension with contact interactions. For attractively interacting regimes, we perform a third-order lattice perturbation theory calculation, assess its convergence properties by comparing with hybrid Monte Carlo results (there is no sign problem in this regime), and demonstrate agreement with real Langevin calculations. For repulsive interactions, we present lattice perturbation theory results as well as complex Langevin calculations, with a modified action to prevent uncontrolled excursions in the complex plane. Although perturbation theory is a common tool, our implementation of it is unconventional; we use a Hubbard-Stratonovich transformation to decouple the system and automate the application of Wick's theorem, thus generating the diagrammatic expansion, including symmetry factors, at any desired order. We also present an efficient technique to tackle nested Matsubara frequency sums without relying on contour integration, which is independent of dimension and applies to both relativistic and nonrelativistic systems, as well as all energy-independent interactions. We find exceptional agreement between perturbative and nonperturbative results at weak couplings, and furnish predictions based on complex Langevin at strong couplings. We additionally present perturbative calculations of up to the fifth-order virial coefficient for repulsive and attractive couplings. Both the lattice perturbation theory and complex Langevin formalisms can easily be extended to a variety of situations including polarized systems, bosons, and higher dimension.

Stellar mass functions and implications for a variable IMF

NASA Astrophysics Data System (ADS)

Bernardi, M.; Sheth, R. K.; Fischer, J.-L.; Meert, A.; Chae, K.-H.; Dominguez-Sanchez, H.; Huertas-Company, M.; Shankar, F.; Vikram, V.

2018-03-01

Spatially resolved kinematics of nearby galaxies has shown that the ratio of dynamical to stellar population-based estimates of the mass of a galaxy (M_{*}^JAM/M_{*}) correlates with σe, the light-weighted velocity dispersion within its half-light radius, if M* is estimated using the same initial mass function (IMF) for all galaxies and the stellar mass-to-light ratio within each galaxy is constant. This correlation may indicate that, in fact, the IMF is more bottom-heavy or dwarf-rich for galaxies with large σ. We use this correlation to estimate a dynamical or IMF-corrected stellar mass, M_{*}^{α _{JAM}}, from M* and σe for a sample of 6 × 105 Sloan Digital Sky Survey (SDSS) galaxies for which spatially resolved kinematics is not available. We also compute the `virial' mass estimate k(n,R) R_e σ _R^2/G, where n is the Sérsic index, in the SDSS and ATLAS3D samples. We show that an n-dependent correction must be applied to the k(n, R) values provided by Prugniel & Simien. Our analysis also shows that the shape of the velocity dispersion profile in the ATLAS3D sample varies weakly with n: (σR/σe) = (R/Re)-γ(n). The resulting stellar mass functions, based on M_*^{α _{JAM}} and the recalibrated virial mass, are in good agreement. Using a Fundamental Plane-based observational proxy for σe produces comparable results. The use of direct measurements for estimating the IMF-dependent stellar mass is prohibitively expensive for a large sample of galaxies. By demonstrating that cheaper proxies are sufficiently accurate, our analysis should enable a more reliable census of the mass in stars, especially at high redshift, at a fraction of the cost. Our results are provided in tabular form.

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

Ade, P. A. R.; Aghanim, N.; Arnaud, M.

The Virgo cluster is the largest Sunyaev-Zeldovich (SZ) source in the sky, both in terms of angular size and total integrated flux. Planck’s wide angular scale and frequency coverage, together with its high sensitivity, enable a detailed study of this big object through the SZ effect. Virgo is well resolved by Planck, showing an elongated structure that correlates well with the morphology observed from X-rays, but extends beyond the observed X-ray signal. We find good agreement between the SZ signal (or Compton parameter, y c) observed by Planck and the expected signal inferred from X-ray observations and simple analytical models.more » Owing to its proximity to us, the gas beyond the virial radius in Virgo can be studied with unprecedented sensitivity by integrating the SZ signal over tens of square degrees. In this paper, we study the signal in the outskirts of Virgo and compare it with analytical models and a constrained simulation of the environment of Virgo. Planck data suggest that significant amounts of low-density plasma surround Virgo, out to twice the virial radius. We find the SZ signal in the outskirts of Virgo to be consistent with a simple model that extrapolates the inferred pressure at lower radii, while assuming that the temperature stays in the keV range beyond the virial radius. The observed signal is also consistent with simulations and points to a shallow pressure profile in the outskirts of the cluster. This reservoir of gas at large radii can be linked with the hottest phase of the elusivewarm/hot intergalactic medium. Taking the lack of symmetry of Virgo into account, we find that a prolate model is favoured by the combination of SZ and X-ray data, in agreement with predictions. In conclusion, based on the combination of the same SZ and X-ray data, we constrain the total amount of gas in Virgo. Under the hypothesis that the abundance of baryons in Virgo is representative of the cosmic average, we also infer a distance for Virgo of approximately 18 Mpc, in good agreement with previous estimates.« less

Planck intermediate results. XL. The Sunyaev-Zeldovich signal from the Virgo cluster

NASA Astrophysics Data System (ADS)

Planck Collaboration; Ade, P. A. R.; Aghanim, N.; Arnaud, M.; Ashdown, M.; Aumont, J.; Baccigalupi, C.; Banday, A. J.; Barreiro, R. B.; Bartolo, N.; Battaner, E.; Benabed, K.; Benoit-Lévy, A.; Bernard, J.-P.; Bersanelli, M.; Bielewicz, P.; Bonaldi, A.; Bonavera, L.; Bond, J. R.; Borrill, J.; Bouchet, F. R.; Burigana, C.; Butler, R. C.; Calabrese, E.; Cardoso, J.-F.; Catalano, A.; Chamballu, A.; Chiang, H. C.; Christensen, P. R.; Churazov, E.; Clements, D. L.; Colombo, L. P. L.; Combet, C.; Comis, B.; Couchot, F.; Coulais, A.; Crill, B. P.; Curto, A.; Cuttaia, F.; Danese, L.; Davies, R. D.; Davis, R. J.; de Bernardis, P.; de Rosa, A.; de Zotti, G.; Delabrouille, J.; Dickinson, C.; Diego, J. M.; Dolag, K.; Dole, H.; Donzelli, S.; Doré, O.; Douspis, M.; Ducout, A.; Dupac, X.; Efstathiou, G.; Elsner, F.; Enßlin, T. A.; Eriksen, H. K.; Finelli, F.; Forni, O.; Frailis, M.; Fraisse, A. A.; Franceschi, E.; Galeotta, S.; Galli, S.; Ganga, K.; Giard, M.; Giraud-Héraud, Y.; Gjerløw, E.; González-Nuevo, J.; Górski, K. M.; Gregorio, A.; Gruppuso, A.; Gudmundsson, J. E.; Hansen, F. K.; Harrison, D. L.; Helou, G.; Hernández-Monteagudo, C.; Herranz, D.; Hildebrandt, S. R.; Hivon, E.; Hobson, M.; Hornstrup, A.; Hovest, W.; Huffenberger, K. M.; Hurier, G.; Jaffe, A. H.; Jaffe, T. R.; Jones, W. C.; Keihänen, E.; Keskitalo, R.; Kisner, T. S.; Kneissl, R.; Knoche, J.; Kunz, M.; Kurki-Suonio, H.; Lagache, G.; Lamarre, J.-M.; Lasenby, A.; Lattanzi, M.; Lawrence, C. R.; Leonardi, R.; Levrier, F.; Liguori, M.; Lilje, P. B.; Linden-Vørnle, M.; López-Caniego, M.; Lubin, P. M.; Macías-Pérez, J. F.; Maffei, B.; Maggio, G.; Maino, D.; Mandolesi, N.; Mangilli, A.; Marcos-Caballero, A.; Maris, M.; Martin, P. G.; Martínez-González, E.; Masi, S.; Matarrese, S.; Mazzotta, P.; Meinhold, P. R.; Melchiorri, A.; Mennella, A.; Migliaccio, M.; Mitra, S.; Miville-Deschênes, M.-A.; Moneti, A.; Montier, L.; Morgante, G.; Mortlock, D.; Munshi, D.; Murphy, J. A.; Naselsky, P.; Nati, F.; Natoli, P.; Noviello, F.; Novikov, D.; Novikov, I.; Oppermann, N.; Oxborrow, C. A.; Pagano, L.; Pajot, F.; Paoletti, D.; Pasian, F.; Pearson, T. J.; Perdereau, O.; Perotto, L.; Pettorino, V.; Piacentini, F.; Piat, M.; Pierpaoli, E.; Plaszczynski, S.; Pointecouteau, E.; Polenta, G.; Ponthieu, N.; Pratt, G. W.; Prunet, S.; Puget, J.-L.; Rachen, J. P.; Reinecke, M.; Remazeilles, M.; Renault, C.; Renzi, A.; Ristorcelli, I.; Rocha, G.; Rosset, C.; Rossetti, M.; Roudier, G.; Rubiño-Martín, J. A.; Rusholme, B.; Sandri, M.; Santos, D.; Savelainen, M.; Savini, G.; Schaefer, B. M.; Scott, D.; Soler, J. D.; Stolyarov, V.; Stompor, R.; Sudiwala, R.; Sunyaev, R.; Sutton, D.; Suur-Uski, A.-S.; Sygnet, J.-F.; Tauber, J. A.; Terenzi, L.; Toffolatti, L.; Tomasi, M.; Tristram, M.; Tucci, M.; Umana, G.; Valenziano, L.; Valiviita, J.; Van Tent, B.; Vielva, P.; Villa, F.; Wade, L. A.; Wandelt, B. D.; Wehus, I. K.; Weller, J.; Yvon, D.; Zacchei, A.; Zonca, A.

2016-12-01

The Virgo cluster is the largest Sunyaev-Zeldovich (SZ) source in the sky, both in terms of angular size and total integrated flux. Planck's wide angular scale and frequency coverage, together with its high sensitivity, enable a detailed study of this big object through the SZ effect. Virgo is well resolved by Planck, showing an elongated structure that correlates well with the morphology observed from X-rays, but extends beyond the observed X-ray signal. We find good agreement between the SZ signal (or Compton parameter, yc) observed by Planck and the expected signal inferred from X-ray observations and simple analytical models. Owing to its proximity to us, the gas beyond the virial radius in Virgo can be studied with unprecedented sensitivity by integrating the SZ signal over tens of square degrees. We study the signal in the outskirts of Virgo and compare it with analytical models and a constrained simulation of the environment of Virgo. Planck data suggest that significant amounts of low-density plasma surround Virgo, out to twice the virial radius. We find the SZ signal in the outskirts of Virgo to be consistent with a simple model that extrapolates the inferred pressure at lower radii, while assuming that the temperature stays in the keV range beyond the virial radius. The observed signal is also consistent with simulations and points to a shallow pressure profile in the outskirts of the cluster. This reservoir of gas at large radii can be linked with the hottest phase of the elusivewarm/hot intergalactic medium. Taking the lack of symmetry of Virgo into account, we find that a prolate model is favoured by the combination of SZ and X-ray data, in agreement with predictions. Finally, based on the combination of the same SZ and X-ray data, we constrain the total amount of gas in Virgo. Under the hypothesis that the abundance of baryons in Virgo is representative of the cosmic average, we also infer a distance for Virgo of approximately 18 Mpc, in good agreement with previous estimates.

Planck intermediate results: XL. The Sunyaev-Zeldovich signal from the Virgo cluster

DOE PAGES

Ade, P. A. R.; Aghanim, N.; Arnaud, M.; ...

2016-12-12

The Virgo cluster is the largest Sunyaev-Zeldovich (SZ) source in the sky, both in terms of angular size and total integrated flux. Planck’s wide angular scale and frequency coverage, together with its high sensitivity, enable a detailed study of this big object through the SZ effect. Virgo is well resolved by Planck, showing an elongated structure that correlates well with the morphology observed from X-rays, but extends beyond the observed X-ray signal. We find good agreement between the SZ signal (or Compton parameter, y c) observed by Planck and the expected signal inferred from X-ray observations and simple analytical models.more » Owing to its proximity to us, the gas beyond the virial radius in Virgo can be studied with unprecedented sensitivity by integrating the SZ signal over tens of square degrees. In this paper, we study the signal in the outskirts of Virgo and compare it with analytical models and a constrained simulation of the environment of Virgo. Planck data suggest that significant amounts of low-density plasma surround Virgo, out to twice the virial radius. We find the SZ signal in the outskirts of Virgo to be consistent with a simple model that extrapolates the inferred pressure at lower radii, while assuming that the temperature stays in the keV range beyond the virial radius. The observed signal is also consistent with simulations and points to a shallow pressure profile in the outskirts of the cluster. This reservoir of gas at large radii can be linked with the hottest phase of the elusivewarm/hot intergalactic medium. Taking the lack of symmetry of Virgo into account, we find that a prolate model is favoured by the combination of SZ and X-ray data, in agreement with predictions. In conclusion, based on the combination of the same SZ and X-ray data, we constrain the total amount of gas in Virgo. Under the hypothesis that the abundance of baryons in Virgo is representative of the cosmic average, we also infer a distance for Virgo of approximately 18 Mpc, in good agreement with previous estimates.« less

QUANTIFYING OBSERVATIONAL PROJECTION EFFECTS USING MOLECULAR CLOUD SIMULATIONS

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

Beaumont, Christopher N.; Offner, Stella S.R.; Shetty, Rahul

2013-11-10

The physical properties of molecular clouds are often measured using spectral-line observations, which provide the only probes of the clouds' velocity structure. It is hard, though, to assess whether and to what extent intensity features in position-position-velocity (PPV) space correspond to 'real' density structures in position-position-position (PPP) space. In this paper, we create synthetic molecular cloud spectral-line maps of simulated molecular clouds, and present a new technique for measuring the reality of individual PPV structures. Using a dendrogram algorithm, we identify hierarchical structures in both PPP and PPV space. Our procedure projects density structures identified in PPP space into correspondingmore » intensity structures in PPV space and then measures the geometric overlap of the projected structures with structures identified from the synthetic observation. The fractional overlap between a PPP and PPV structure quantifies how well the synthetic observation recovers information about the three-dimensional structure. Applying this machinery to a set of synthetic observations of CO isotopes, we measure how well spectral-line measurements recover mass, size, velocity dispersion, and virial parameter for a simulated star-forming region. By disabling various steps of our analysis, we investigate how much opacity, chemistry, and gravity affect measurements of physical properties extracted from PPV cubes. For the simulations used here, which offer a decent, but not perfect, match to the properties of a star-forming region like Perseus, our results suggest that superposition induces a ∼40% uncertainty in masses, sizes, and velocity dispersions derived from {sup 13}CO (J = 1-0). As would be expected, superposition and confusion is worst in regions where the filling factor of emitting material is large. The virial parameter is most affected by superposition, such that estimates of the virial parameter derived from PPV and PPP information typically disagree by a factor of ∼2. This uncertainty makes it particularly difficult to judge whether gravitational or kinetic energy dominate a given region, since the majority of virial parameter measurements fall within a factor of two of the equipartition level α ∼ 2.« less

An Optical and X-Ray Study of Abell 576, a Galaxy Cluster with a Cold Core

NASA Astrophysics Data System (ADS)

Mohr, Joseph J.; Geller, Margaret J.; Fabricant, Daniel G.; Wegner, Gary; Thorstensen, John; Richstone, Douglas O.

1996-10-01

We analyze the galaxy population and dynamics of the galaxy cluster A576; the observational constraints include 281 redshifts (230 new), R- band CCD galaxy photometry over a 2 h^-1^ Mpc x 2 h^-1^ Mpc region centered on the cluster, an Einstein IPC X-ray image, and an Einstein MPC X-ray spectrum. We focus on an 86% complete magnitude-limited sample (R_23.5_ < 17) of 169 cluster galaxies. The cluster galaxies with emission lines in their spectra have a larger velocity dispersion and are significantly less clustered on this 2 h^-1^ Mpc scale than galaxies without emission lines. We show that excluding the emission-line galaxies from the cluster sample decreases the velocity dispersion by 18% and the virial mass estimate by a factor of 2. The central cluster region contains a nonemission galaxy population and an intracluster medium which is significantly cooler (σ_core_ = 387_-105_^+250^ km s^-1^ and T_x_ = 1.6_-0.3_^+0.4^ keV at 90% confidence) than the global populations (σ = 977_-96_^+124^ km s^- 1^ for the nonemission population and T_X_ > 4 keV at 90% confidence). Because (1) the low-dispersion galaxy population is no more luminous than the global population and (2) the evidence for a cooling flow is weak, we suggest that the core of A576 may contain the remnants of a lower mass subcluster. We examine the cluster mass, baryon fraction, and luminosity function. The cluster virial mass varies significantly depending on the galaxy sample used. Consistency between the hydrostatic and virial estimators can be achieved if (1) the gas temperature at r~1 h^-1^ Mpc is T_X_ ~ 8 keV (the best-fit value) and (2) several velocity outliers are excluded from the virial calculation. Although the best-fit Schechter function parameters and the ratio of galaxy to gas mass in A576 are typical of other clusters, the baryon fraction is relatively low. Using the consistent cluster binding mass, we show that the gas mass fraction is ~3 h^-3/2^% and the baryon fraction is ~4%.

The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: cosmic flows and cosmic web from luminous red galaxies

NASA Astrophysics Data System (ADS)

Ata, Metin; Kitaura, Francisco-Shu; Chuang, Chia-Hsun; Rodríguez-Torres, Sergio; Angulo, Raul E.; Ferraro, Simone; Gil-Marín, Hector; McDonald, Patrick; Hernández Monteagudo, Carlos; Müller, Volker; Yepes, Gustavo; Autefage, Mathieu; Baumgarten, Falk; Beutler, Florian; Brownstein, Joel R.; Burden, Angela; Eisenstein, Daniel J.; Guo, Hong; Ho, Shirley; McBride, Cameron; Neyrinck, Mark; Olmstead, Matthew D.; Padmanabhan, Nikhil; Percival, Will J.; Prada, Francisco; Rossi, Graziano; Sánchez, Ariel G.; Schlegel, David; Schneider, Donald P.; Seo, Hee-Jong; Streblyanska, Alina; Tinker, Jeremy; Tojeiro, Rita; Vargas-Magana, Mariana

2017-06-01

We present a Bayesian phase-space reconstruction of the cosmic large-scale matter density and velocity fields from the Sloan Digital Sky Survey-III Baryon Oscillations Spectroscopic Survey Data Release 12 CMASS galaxy clustering catalogue. We rely on a given Λ cold dark matter cosmology, a mesh resolution in the range of 6-10 h-1 Mpc, and a lognormal-Poisson model with a redshift-dependent non-linear bias. The bias parameters are derived from the data and a general renormalized perturbation theory approach. We use combined Gibbs and Hamiltonian sampling, implemented in the argo code, to iteratively reconstruct the dark matter density field and the coherent peculiar velocities of individual galaxies, correcting hereby for coherent redshift space distortions. Our tests relying on accurate N-body-based mock galaxy catalogues show unbiased real space power spectra of the non-linear density field up to k ˜ 0.2 h Mpc-1, and vanishing quadrupoles down to r ˜ 20 h-1 Mpc. We also demonstrate that the non-linear cosmic web can be obtained from the tidal field tensor based on the Gaussian component of the reconstructed density field. We find that the reconstructed velocities have a statistical correlation coefficient compared to the true velocities of each individual light-cone mock galaxy of r ˜ 0.68 including about 10 per cent of satellite galaxies with virial motions (about r = 0.75 without satellites). The power spectra of the velocity divergence agree well with theoretical predictions up to k ˜ 0.2 h Mpc-1. This work will be especially useful to improve, for example, baryon acoustic oscillation reconstructions, kinematic Sunyaev-Zeldovich, integrated Sachs-Wolfe measurements or environmental studies.

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

Behroozi, Peter S.; Wechsler, Risa H.; Lu, Yu

We find that infalling dark matter halos (i.e., the progenitors of satellite halos) begin losing mass well outside the virial radius of their eventual host halos. The peak mass occurs at a range of clustercentric distances, with median and 68th percentile range ofmore » $$1.8^{+2.3}_{-1.0} \\,R_\\mathrm{vir,host}$$ for progenitors of z = 0 satellites. The peak circular velocity for infalling halos occurs at significantly larger distances ($$3.7^{+3.3}_{-2.2} \\,R_\\mathrm{vir,host}$$ at z = 0). This difference arises because different physical processes set peak circular velocity (typically, ~1:5 and larger mergers which cause transient circular velocity spikes) and peak mass (typically, smooth accretion) for infalling halos. We find that infalling halos also stop having significant mergers well before they enter the virial radius of their eventual hosts. Mergers larger than a 1:40 ratio in halo mass end for infalling halos at similar clustercentric distances (~1.9 R vir, host) as the end of overall mass accretion. However, mergers larger than 1:3 typically end for infalling halos at more than four virial radial away from their eventual hosts. This limits the ability of mergers to affect quenching and morphology changes in clusters. We also note that the transient spikes which set peak circular velocity may lead to issues with abundance matching on that parameter, including unphysical galaxy stellar mass growth profiles near clusters; we propose a simple observational test to check if a better halo proxy for galaxy stellar mass exists.« less

A full virial analysis of the prestellar cores in the Ophiuchus molecular cloud

NASA Astrophysics Data System (ADS)

Pattle, Kate; Ward-Thompson, Derek

2015-08-01

We present the first observations of the Ophiuchus molecular cloud performed as part of the James Clerk Maxwell (JCMT) Gould Belt Survey with the SCUBA-2 instrument. We demonstrate methods for combining these data with HARP CO, Herschel and IRAM N2H+ observations in order to accurately quantify the properties of the SCUBA-2 sources in Ophiuchus.We perform a full virial analysis on the starless cores in Ophiuchus, including external pressure. We find that the majority of our cores are either bound or virialised, and that gravity and external pressure are typically of similar importance in confining cores. We find that the critical Bonnor-Ebert stability criterion is not a good indicator of the boundedness of our cores. We determine that N2H+ is a good tracer of the bound material of prestellar cores, and find that non-thermal linewidths decrease substantially between the intermediate-density gas traced by C18O and the high-density gas traced by N2H+, indicating the dissipation of turbulence within cores.We find variation from region to region in the virial balance of cores and the relative contributions of pressure and gravity to core support, as well as variation in the degree to which turbulence is dissipated within cores and in the relative numbers of protostellar and starless sources. We find further support for our previous hypothesis of a global evolutionary gradient from southwest to northeast across Ophiuchus, indicating sequential star formation across the region.

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

Venkatesan, R.C., E-mail: ravi@systemsresearchcorp.com; Plastino, A., E-mail: plastino@fisica.unlp.edu.ar

The (i) reciprocity relations for the relative Fisher information (RFI, hereafter) and (ii) a generalized RFI–Euler theorem are self-consistently derived from the Hellmann–Feynman theorem. These new reciprocity relations generalize the RFI–Euler theorem and constitute the basis for building up a mathematical Legendre transform structure (LTS, hereafter), akin to that of thermodynamics, that underlies the RFI scenario. This demonstrates the possibility of translating the entire mathematical structure of thermodynamics into a RFI-based theoretical framework. Virial theorems play a prominent role in this endeavor, as a Schrödinger-like equation can be associated to the RFI. Lagrange multipliers are determined invoking the RFI–LTS linkmore » and the quantum mechanical virial theorem. An appropriate ansatz allows for the inference of probability density functions (pdf’s, hereafter) and energy-eigenvalues of the above mentioned Schrödinger-like equation. The energy-eigenvalues obtained here via inference are benchmarked against established theoretical and numerical results. A principled theoretical basis to reconstruct the RFI-framework from the FIM framework is established. Numerical examples for exemplary cases are provided. - Highlights: • Legendre transform structure for the RFI is obtained with the Hellmann–Feynman theorem. • Inference of the energy-eigenvalues of the SWE-like equation for the RFI is accomplished. • Basis for reconstruction of the RFI framework from the FIM-case is established. • Substantial qualitative and quantitative distinctions with prior studies are discussed.« less

Super Star Cluster Velocity Dispersions and Virial Masses in the M82 Nuclear Starburst

NASA Astrophysics Data System (ADS)

McCrady, Nate; Graham, James R.

2007-07-01

We use high-resolution near-infrared spectroscopy from Keck Observatory to measure the stellar velocity dispersions of 19 super star clusters (SSCs) in the nuclear starburst of M82. The clusters have ages on the order of 10 Myr, which is many times longer than the crossing times implied by their velocity dispersions and radii. We therefore apply the virial theorem to derive the kinematic mass for 15 of the SSCs. The SSCs have masses of 2×105 to 4×106 Msolar, with a total population mass of 1.4×107 Msolar. Comparison of the loci of the young M82 SSCs and old Milky Way globular clusters in a plot of radius versus velocity dispersion suggests that the SSCs are a population of potential globular clusters. We present the mass function for the SSCs and find a power-law fit with an index of γ=-1.91+/-0.06. This result is nearly identical to the mass function of young SSCs in the Antennae galaxies. Based on observations made at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration. The Observatory was made possible by the generous financial support of the W. M. Keck Foundation.

A Systematic Analysis of Caustic Methods for Galaxy Cluster Masses

NASA Astrophysics Data System (ADS)

Gifford, Daniel; Miller, Christopher; Kern, Nicholas

2013-08-01

We quantify the expected observed statistical and systematic uncertainties of the escape velocity as a measure of the gravitational potential and total mass of galaxy clusters. We focus our attention on low redshift (z <=0.15) clusters, where large and deep spectroscopic datasets currently exist. Utilizing a suite of Millennium Simulation semi-analytic galaxy catalogs, we find that the dynamical mass, as traced by either the virial relation or the escape velocity, is robust to variations in how dynamical friction is applied to "orphan" galaxies in the mock catalogs (i.e., those galaxies whose dark matter halos have fallen below the resolution limit). We find that the caustic technique recovers the known halo masses (M 200) with a third less scatter compared to the virial masses. The bias we measure increases quickly as the number of galaxies used decreases. For N gal > 25, the scatter in the escape velocity mass is dominated by projections along the line-of-sight. Algorithmic uncertainties from the determination of the projected escape velocity profile are negligible. We quantify how target selection based on magnitude, color, and projected radial separation can induce small additional biases into the escape velocity masses. Using N gal = 150 (25), the caustic technique has a per cluster scatter in ln (M|M 200) of 0.3 (0.5) and bias 1% ± 3} (16% ± 5}) for clusters with masses >1014 M ⊙ at z < 0.15.

Virial expansion for almost diagonal random matrices

NASA Astrophysics Data System (ADS)

Yevtushenko, Oleg; Kravtsov, Vladimir E.

2003-08-01

Energy level statistics of Hermitian random matrices hat H with Gaussian independent random entries Higeqj is studied for a generic ensemble of almost diagonal random matrices with langle|Hii|2rangle ~ 1 and langle|Hi\

The baryon content of groups and clusters of galaxies

NASA Astrophysics Data System (ADS)

Roussel, H.; Sadat, R.; Blanchard, A.

2000-09-01

We have analyzed the properties of a sample of 33 groups and clusters of galaxies for which both optical and X-ray data were available in the literature. This sample was built to examine the baryon content and to check for trends over a decade in temperature down to 1 keV. We examine the relative contribution of galaxies and ICM to baryons in clusters through the gas-to-stellar mass ratio (Mgas/M*). We find that the typical stellar contribution to the baryonic mass is between 5 and 20%, at the virial radius. The ratio (Mgas/M*) is found to be roughly independent of temperature. Therefore, we do not confirm the trend of increasing gas-to-stellar mass ratio with increasing temperature as previously claimed. We also determine the absolute values and the distribution of the baryon fraction with the density contrast delta with respect to the critical density. Virial masses are estimated from two different mass estimators: one based on the isothermal hydrostatic equation (IHE), the other based on scaling law models (SLM), the calibration being taken from numerical simulations. Comparing the two methods, we find that SLM lead to less dispersed baryon fractions over all density contrasts and that the derived mean absolute values are significantly lower than IHE mean values: at delta =500, the baryon fractions (gas fractions) are 11.5-13.4% (10.3-12%) and ~ 20% (17%) respectively. We show that this is not due to the uncertainties on the outer slope beta of the gas density profile but is rather indicating that IHE masses are less reliable. Examining the shape of the baryon fraction profiles, we find that cluster baryon fractions estimated from SLM follow a scaling law. Moreover, we do not find any strong evidence of increasing baryon (gas) fraction with temperature: hotter clusters do not have a higher baryon fraction than colder ones, neither do we find the slope beta to increase with temperature. The absence of clear trends between fb and Mgas/M* with temperature is consistent with the similarity of baryon fraction profiles and suggests that non-gravitational processes such as galaxy feedback, necessary to explain the observed luminosity-temperature relationship, do not play a dominant rôle in heating the intra-cluster gas on the virial scale. Tables~1 to 6 are only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/Abstract.html

Merging Clusters, Cluster Outskirts, and Large Scale Filaments

NASA Astrophysics Data System (ADS)

Randall, Scott; Alvarez, Gabriella; Bulbul, Esra; Jones, Christine; Forman, William; Su, Yuanyuan; Miller, Eric D.; Bourdin, Herve; Scott Randall

2018-01-01

Recent X-ray observations of the outskirts of clusters show that entropy profiles of the intracluster medium (ICM) generally flatten and lie below what is expected from purely gravitational structure formation near the cluster's virial radius. Possible explanations include electron/ion non-equilibrium, accretion shocks that weaken during cluster formation, and the presence of unresolved cool gas clumps. Some of these mechanisms are expected to correlate with large scale structure (LSS), such that the entropy is lower in regions where the ICM interfaces with LSS filaments and, presumably, the warm-hot intergalactic medium (WHIM). Major, binary cluster mergers are expected to take place at the intersection of LSS filaments, with the merger axis initially oriented along a filament. We present results from deep X-ray observations of the virialization regions of binary, early-stage merging clusters, including a possible detection of the dense end of the WHIM along a LSS filament.

A multifrequency study of star formation in the blue compact dwarf galaxy IZw 36

NASA Technical Reports Server (NTRS)

Viallefond, F.; Thuan, T. X.

1983-01-01

Radio, near IR, optical, and UV observations of I Zw 36 = Mrk 209 = Haro 29 are reported. The H I distribution shows a core-halo structure, the core containing half of the mass and showing systematic motions; the halo is diffuse and contains several H I clumps. The visible star formation region is associated with the core but is shifted slightly with respect to the H I peak column density; and the virial mass is 5 to 7 times the H I mass. Star formation models with an initial mass function of slope 1.5 (the Salpeter value being 1.35) and a burst age or duration of a few million years fit well the optical spectrophotometric measurements. The data also suggest that the column density of molecular hydrogen in I Zw 36 is 6 + or - 3 times that of the neutral hydrogen, about the right amount to account for the virial mass.

Self-Interaction Chromatography of mAbs: Accurate Measurement of Dead Volumes.

PubMed

Hedberg, S H M; Heng, J Y Y; Williams, D R; Liddell, J M

2015-12-01

Measurement of the second virial coefficient B22 for proteins using self-interaction chromatography (SIC) is becoming an increasingly important technique for studying their solution behaviour. In common with all physicochemical chromatographic methods, measuring the dead volume of the SIC packed column is crucial for accurate retention data; this paper examines best practise for dead volume determination. SIC type experiments using catalase, BSA, lysozyme and a mAb as model systems are reported, as well as a number of dead column measurements. It was observed that lysozyme and mAb interacted specifically with Toyopearl AF-Formyl dead columns depending upon pH and [NaCl], invalidating their dead volume usage. Toyopearl AF-Amino packed dead columns showed no such problems and acted as suitable dead columns without any solution condition dependency. Dead volume determinations using dextran MW standards with protein immobilised SIC columns provided dead volume estimates close to those obtained using Toyopearl AF-Amino dead columns. It is concluded that specific interactions between proteins, including mAbs, and select SIC support phases can compromise the use of some standard approaches for estimating the dead volume of SIC columns. Two other methods were shown to provide good estimates for the dead volume.

Equation of state of hard and Weeks-Chandler-Anderson hyperspheres in four and five dimensions

NASA Astrophysics Data System (ADS)

Bishop, Marvin; Masters, Andrew; Clarke, Julian H. R.

1999-06-01

The fifth and sixth virial coefficient for hard hyperspheres in four and five dimensions has been computed using Monte Carlo techniques. It is found that B5/B24 has values 0.035 63±0.000 07 and 0.012 87±0.000 06 and that B6/B25 has values 0.007 691±0.000 028 and 0.000 942±0.000 027 in four and five dimensions, respectively. These values are used to investigate the equation of state of hard and Weeks-Chandler-Anderson (WCA) hyperspheres in four and five dimensions. Molecular dynamics simulations are performed for WCA hyperspheres. When compared to the molecular dynamics calculations, it is found that both the hard hypersphere and WCA equations of state are well described by a variety of theoretical approaches as long as the density is in the low-to-moderate regime. At the highest fluid densities studied, the Luban-Michels procedure provides the best accuracy for hard hyperspheres. The WCA prescription for the scaling of the reference system to a hard hypersphere one is a very good approximation in the fluid region.

Stellar Velocity Dispersion: Linking Quiescent Galaxies to Their Dark Matter Halos

NASA Astrophysics Data System (ADS)

Zahid, H. Jabran; Sohn, Jubee; Geller, Margaret J.

2018-06-01

We analyze the Illustris-1 hydrodynamical cosmological simulation to explore the stellar velocity dispersion of quiescent galaxies as an observational probe of dark matter halo velocity dispersion and mass. Stellar velocity dispersion is proportional to dark matter halo velocity dispersion for both central and satellite galaxies. The dark matter halos of central galaxies are in virial equilibrium and thus the stellar velocity dispersion is also proportional to dark matter halo mass. This proportionality holds even when a line-of-sight aperture dispersion is calculated in analogy to observations. In contrast, at a given stellar velocity dispersion, the dark matter halo mass of satellite galaxies is smaller than virial equilibrium expectations. This deviation from virial equilibrium probably results from tidal stripping of the outer dark matter halo. Stellar velocity dispersion appears insensitive to tidal effects and thus reflects the correlation between stellar velocity dispersion and dark matter halo mass prior to infall. There is a tight relation (≲0.2 dex scatter) between line-of-sight aperture stellar velocity dispersion and dark matter halo mass suggesting that the dark matter halo mass may be estimated from the measured stellar velocity dispersion for both central and satellite galaxies. We evaluate the impact of treating all objects as central galaxies if the relation we derive is applied to a statistical ensemble. A large fraction (≳2/3) of massive quiescent galaxies are central galaxies and systematic uncertainty in the inferred dark matter halo mass is ≲0.1 dex thus simplifying application of the simulation results to currently available observations.

A GRAVITATIONAL DOUBLE-SCATTERING MECHANISM FOR GENERATING HIGH-VELOCITY OBJECTS DURING HALO MERGERS

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

Samsing, Johan; Department of Astrophysical Sciences, Princeton University, Peyton Hall, Princeton, NJ 08544

2015-02-01

We present a dynamical model that describes how halo particles can receive a significant energy kick from the merger between their own host halo and a target halo. This could provide a possible explanation for some high-velocity objects, including extended systems like globular clusters (GCs). In the model we especially introduce a double-scattering mechanism, where a halo particle receives a significant part of its total energy kick by first undergoing a gravitational deflection by the target halo and subsequently by its original host halo. This generates an energy kick that is due to the relative velocity between the halos duringmore » the deflections. We derive analytically the total kick energy of the particle, which is composed of energy from the double-scattering mechanism and tidal fields, as a function of its position in its original host halo just before merger. In the case of a 1:10 merger, we find that the presented mechanisms can easily generate particles with a velocity approximately two times the virial velocity of the target halo. This motivates us to suggest that the high velocity of the recently discovered GC HVGC-1 can be explained by a head-on halo merger. Finally, we illustrate the orbital evolution of high-velocity particles outside the virial sphere of the target halo by solving the equation of motion in an expanding universe. We find a sweet spot around a scale factor of 0.3-0.5 for ejecting particles into large orbits, which can easily reach beyond approximately five virial radii.« less

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

Behroozi, Peter S.; Wechsler, Risa H.; Lu, Yu

We find that infalling dark matter halos (i.e., the progenitors of satellite halos) begin losing mass well outside the virial radius of their eventual host halos. The peak mass occurs at a range of clustercentric distances, with median and 68th percentile range of 1.8{sub −1.0}{sup +2.3} R{sub vir,host} for progenitors of z = 0 satellites. The peak circular velocity for infalling halos occurs at significantly larger distances (3.7{sub −2.2}{sup +3.3} R{sub vir,host} at z = 0). This difference arises because different physical processes set peak circular velocity (typically, ∼1:5 and larger mergers which cause transient circular velocity spikes) and peakmore » mass (typically, smooth accretion) for infalling halos. We find that infalling halos also stop having significant mergers well before they enter the virial radius of their eventual hosts. Mergers larger than a 1:40 ratio in halo mass end for infalling halos at similar clustercentric distances (∼1.9 R {sub vir,} {sub host}) as the end of overall mass accretion. However, mergers larger than 1:3 typically end for infalling halos at more than four virial radial away from their eventual hosts. This limits the ability of mergers to affect quenching and morphology changes in clusters. We also note that the transient spikes which set peak circular velocity may lead to issues with abundance matching on that parameter, including unphysical galaxy stellar mass growth profiles near clusters; we propose a simple observational test to check if a better halo proxy for galaxy stellar mass exists.« less

The effects of magnetic fields and protostellar feedback on low-mass cluster formation

NASA Astrophysics Data System (ADS)

Cunningham, Andrew J.; Krumholz, Mark R.; McKee, Christopher F.; Klein, Richard I.

2018-05-01

We present a large suite of simulations of the formation of low-mass star clusters. Our simulations include an extensive set of physical processes - magnetohydrodynamics, radiative transfer, and protostellar outflows - and span a wide range of virial parameters and magnetic field strengths. Comparing the outcomes of our simulations to observations, we find that simulations remaining close to virial balance throughout their history produce star formation efficiencies and initial mass function (IMF) peaks that are stable in time and in reasonable agreement with observations. Our results indicate that small-scale dissipation effects near the protostellar surface provide a feedback loop for stabilizing the star formation efficiency. This is true regardless of whether the balance is maintained by input of energy from large-scale forcing or by strong magnetic fields that inhibit collapse. In contrast, simulations that leave virial balance and undergo runaway collapse form stars too efficiently and produce an IMF that becomes increasingly top heavy with time. In all cases, we find that the competition between magnetic flux advection towards the protostar and outward advection due to magnetic interchange instabilities, and the competition between turbulent amplification and reconnection close to newly formed protostars renders the local magnetic field structure insensitive to the strength of the large-scale field, ensuring that radiation is always more important than magnetic support in setting the fragmentation scale and thus the IMF peak mass. The statistics of multiple stellar systems are similarly insensitive to variations in the initial conditions and generally agree with observations within the range of statistical uncertainty.

Preliminary Evidence for a Virial Shock around the Coma Galaxy Cluster

NASA Astrophysics Data System (ADS)

Keshet, Uri; Kushnir, Doron; Loeb, Abraham; Waxman, Eli

2017-08-01

Galaxy clusters, the largest gravitationally bound objects in the universe, are thought to grow by accreting mass from their surroundings through large-scale virial shocks. Due to electron acceleration in such a shock, it should appear as a γ-ray, hard X-ray, and radio ring, elongated toward the large-scale filaments feeding the cluster, coincident with a cutoff in the thermal Sunyaev-Zel’dovich (SZ) signal. However, no such signature was found until now, and the very existence of cluster virial shocks has remained a theory. We find preliminary evidence for a large γ-ray ring of ˜ 5 {Mpc} minor axis around the Coma cluster, elongated toward the large-scale filament connecting Coma and Abell 1367, detected at the nominal 2.7σ confidence level (5.1σ using control signal simulations). The γ-ray ring correlates both with a synchrotron signal and with the SZ cutoff, but not with Galactic tracers. The γ-ray and radio signatures agree with analytic and numerical predictions if the shock deposits ˜ 1 % of the thermal energy in relativistic electrons over a Hubble time and ˜ 1 % in magnetic fields. The implied inverse Compton and synchrotron cumulative emission from similar shocks can contribute significantly to the diffuse extragalactic γ-ray and low-frequency radio backgrounds. Our results, if confirmed, reveal the prolate structure of the hot gas in Coma, the feeding pattern of the cluster, and properties of the surrounding large-scale voids and filaments. The anticipated detection of such shocks around other clusters would provide a powerful new cosmological probe.

Second relativistic mean field and virial equation of state for astrophysical simulations

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

Shen, G.; Horowitz, C. J.; O'Connor, E.

2011-06-15

We generate a second equation of state (EOS) of nuclear matter for a wide range of temperatures, densities, and proton fractions for use in supernovae, neutron star mergers, and black hole formation simulations. We employ full relativistic mean field (RMF) calculations for matter at intermediate density and high density, and the virial expansion of a nonideal gas for matter at low density. For this EOS we use the RMF effective interaction FSUGold, whereas our earlier EOS was based on the RMF effective interaction NL3. The FSUGold interaction has a lower pressure at high densities compared to the NL3 interaction. Wemore » calculate the resulting EOS at over 100 000 grid points in the temperature range T=0 to 80 MeV, the density range n{sub B}=10{sup -8} to 1.6 fm{sup -3}, and the proton fraction range Y{sub p}=0 to 0.56. We then interpolate these data points using a suitable scheme to generate a thermodynamically consistent equation of state table on a finer grid. We discuss differences between this EOS, our NL3-based EOS, and previous EOSs by Lattimer-Swesty and H. Shen et al. for the thermodynamic properties, composition, and neutron star structure. The original FSUGold interaction produces an EOS, which we call FSU1.7, that has a maximum neutron star mass of 1.7 solar masses. A modification in the high-density EOS is introduced to increase the maximum neutron star mass to 2.1 solar masses and results in a slightly different EOS that we call FSU2.1. The EOS tables for FSU1.7 and FSU2.1 are available for download.« less

The X-ray halo of an extremely luminous LSB disk galaxy

NASA Technical Reports Server (NTRS)

Weiner, Benjamin J.

2004-01-01

We are continuing to refine our upper limit on emission from halo gas in Malin 2. The upper limit is, of course, below the detected flux, but is made more difficult to quantify by the disk and possible AGN sources. We are also exploring spectral and spatial-size constraints to help separate the sources of emission. On the theory side, more recent work on the X-ray halo luminosity from halo gas leftover from galaxy formation has lowered the prediction for disk galaxies (e.g. Toft et al. 2002, MNRAS, 335, 799). While our upper limit is well below the original prediction, refinements in model have moved the theoretical goalposts, so that the observation may be consistent with newer models. A recent theoretical development, which our observations of Malin 2 appear to support, is that a substantial amount of mass can be accreted onto galaxies without being heated at a virial shock. The previous standard theory was that gas accreting into a halo hits a virial shock and is heated to high temperatures, which could produce X-ray halos in massive galaxies. Recent models show that "smooth accretion" of matter bypasses the virial shocking (Murali e t al. 2002, ApJ, 571, 1; Birnboim & Dekel 2003, MNRAS, 345, 349). Additionally, new hydrodynamical simulations of galaxy mergers by UCSC graduate student T. J. Cox show that hot gas halos can be created by gas blown out from the merger, taking up orbital energy of the merging galaxies (Cox et al. 2004, ApJ, 607, L87). If mergers rather than virial shocking are the origin of hot gas halos, the existence of an X-ray halo should depend more on past merger activity than halo mass. Then it makes sense that elliptical galaxies and poor groups with ellipticals, which are probably formed in mergers, have X-ray gas halos; while a giant, quiescent LSB disk galaxy like Malin 2, which has never suffered a major merger, does not have an X-ray halo. While both the observational expectations and theoretical models have changed since we began this project, which has forced us to re-evaluate the goals, we are pressing forward to firm up the observations and put them in context of the current models for X-ray halos of massive galaxies.

A Mo-anode-based in-house source for small-angle X-ray scattering measurements of biological macromolecules

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

Bruetzel, Linda K.; Fischer, Stefan; Salditt, Annalena

2016-02-15

We demonstrate the use of a molybdenum-anode-based in-house small-angle X-ray scattering (SAXS) setup to study biological macromolecules in solution. Our system consists of a microfocus X-ray tube delivering a highly collimated flux of 2.5 × 10{sup 6} photons/s at a beam size of 1.2 × 1.2 mm{sup 2} at the collimation path exit and a maximum beam divergence of 0.16 mrad. The resulting observable scattering vectors q are in the range of 0.38 Å{sup −1} down to 0.009 Å{sup −1} in SAXS configuration and of 0.26 Å{sup −1} up to 5.7 Å{sup −1} in wide-angle X-ray scattering (WAXS) mode. Tomore » determine the capabilities of the instrument, we collected SAXS data on weakly scattering biological macromolecules including proteins and a nucleic acid sample with molecular weights varying from ∼12 to 69 kDa and concentrations of 1.5–24 mg/ml. The measured scattering data display a high signal-to-noise ratio up to q-values of ∼0.2 Å{sup −1} allowing for an accurate structural characterization of the samples. Moreover, the in-house source data are of sufficient quality to perform ab initio 3D structure reconstructions that are in excellent agreement with the available crystallographic structures. In addition, measurements for the detergent decyl-maltoside show that the setup can be used to determine the size, shape, and interactions (as characterized by the second virial coefficient) of detergent micelles. This demonstrates that the use of a Mo-anode based in-house source is sufficient to determine basic geometric parameters and 3D shapes of biomolecules and presents a viable alternative to valuable beam time at third generation synchrotron sources.« less

Cosmological parameter constraints from galaxy-galaxy lensing and galaxy clustering with the SDSS DR7

NASA Astrophysics Data System (ADS)

Mandelbaum, Rachel; Slosar, Anže; Baldauf, Tobias; Seljak, Uroš; Hirata, Christopher M.; Nakajima, Reiko; Reyes, Reinabelle; Smith, Robert E.

2013-06-01

Recent studies have shown that the cross-correlation coefficient between galaxies and dark matter is very close to unity on scales outside a few virial radii of galaxy haloes, independent of the details of how galaxies populate dark matter haloes. This finding makes it possible to determine the dark matter clustering from measurements of galaxy-galaxy weak lensing and galaxy clustering. We present new cosmological parameter constraints based on large-scale measurements of spectroscopic galaxy samples from the Sloan Digital Sky Survey (SDSS) data release 7. We generalize the approach of Baldauf et al. to remove small-scale information (below 2 and 4 h-1 Mpc for lensing and clustering measurements, respectively), where the cross-correlation coefficient differs from unity. We derive constraints for three galaxy samples covering 7131 deg2, containing 69 150, 62 150 and 35 088 galaxies with mean redshifts of 0.11, 0.28 and 0.40. We clearly detect scale-dependent galaxy bias for the more luminous galaxy samples, at a level consistent with theoretical expectations. When we vary both σ8 and Ωm (and marginalize over non-linear galaxy bias) in a flat Λ cold dark matter model, the best-constrained quantity is σ8(Ωm/0.25)0.57 = 0.80 ± 0.05 (1σ, stat. + sys.), where statistical and systematic errors (photometric redshift and shear calibration) have comparable contributions, and we have fixed ns = 0.96 and h = 0.7. These strong constraints on the matter clustering suggest that this method is competitive with cosmic shear in current data, while having very complementary and in some ways less serious systematics. We therefore expect that this method will play a prominent role in future weak lensing surveys. When we combine these data with Wilkinson Microwave Anisotropy Probe 7-year (WMAP7) cosmic microwave background (CMB) data, constraints on σ8, Ωm, H0, wde and ∑mν become 30-80 per cent tighter than with CMB data alone, since our data break several parameter degeneracies.

What galaxy masses perturb the local cosmic expansion?

NASA Astrophysics Data System (ADS)

Peñarrubia, Jorge; Fattahi, Azadeh

2017-06-01

We use 12 cosmological N-body simulations of Local Group systems (the apostle models) to inspect the relation between the virial mass of the main haloes (Mvir,1 and Mvir,2), the mass derived from the relative motion of the halo pair (Mtim), and that inferred from the local Hubble flow (Mlhf). We show that within the spherical collapse model (SCM), the correspondence between the three mass estimates is exact, I.e. Mlhf = Mtim = Mvir,1 + Mvir,2. However, comparison with apostle simulations reveals that, contrary to what the SCM states, a relatively large fraction of the mass that perturbs the local Hubble flow and drives the relative trajectory of the main galaxies is not contained within Rvir, and that the amount of 'extravirial' mass tends to increase in galaxies with a slow accretion rate. In contrast, modelling the peculiar velocities around the Local Group returns an unbiased constraint on the virial mass ratio of the main galaxy pair. Adopting the outer halo profile found in N-body simulations, which scales as ρ ˜ R-4 at R ≳ Rvir, indicates that the galaxy masses perturbing the local Hubble flow roughly correspond to the asymptotically convergent (total) masses of the individual haloes. We show that estimates of Mvir based on the dynamics of tracers at R ≫ Rvir require a priori information on the internal matter distribution and the growth rate of the main galaxies, both of which are typically difficult to quantify.

Family of spherical models with special gravitational properties

NASA Astrophysics Data System (ADS)

Kondratyev, B. P.

2015-03-01

A new method for studying the structural and gravitational properties of spherical systems based on an analysis of the ratio of the potentials for their subsystems and shells has been developed. It has been proven for the first time that the gravitational virial Z( r) of the subsystem without allowance for the influence of the outer shell is equal to twice the work done to disperce the subsystem's matter to infinity. A new class of spherical models has been constructed in which: (1) the ratio of the contribution to the potential at point r from the spherical subsystem to the contribution from the outer shell does not depend on radius and is equal to a constant γ; (2) the ratio of the gravitational energy W( r) to Z( r) for the spherical subsystem does not depend on r; and (3) the models are described by a power law of the density ρ = cr - κ and potential . Expressions for the gravitational energy W( r) and virial Z( r) have been found for the subsystem. The limiting case of ρ( r) ∝ r -5/2, where the subsystem's potential at any sampling point is exactly equal to the potential from the outer shell and Z( r) is equivalent to its gravitational energy W( r), is considered in detail. The results supplement the classical potential theory. The question about the application of the models to the superdense nuclear star cluster in the center of the Milky Way is discussed.

A SYSTEMATIC ANALYSIS OF CAUSTIC METHODS FOR GALAXY CLUSTER MASSES

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

Gifford, Daniel; Miller, Christopher; Kern, Nicholas

We quantify the expected observed statistical and systematic uncertainties of the escape velocity as a measure of the gravitational potential and total mass of galaxy clusters. We focus our attention on low redshift (z {<=}0.15) clusters, where large and deep spectroscopic datasets currently exist. Utilizing a suite of Millennium Simulation semi-analytic galaxy catalogs, we find that the dynamical mass, as traced by either the virial relation or the escape velocity, is robust to variations in how dynamical friction is applied to ''orphan'' galaxies in the mock catalogs (i.e., those galaxies whose dark matter halos have fallen below the resolution limit).more » We find that the caustic technique recovers the known halo masses (M{sub 200}) with a third less scatter compared to the virial masses. The bias we measure increases quickly as the number of galaxies used decreases. For N{sub gal} > 25, the scatter in the escape velocity mass is dominated by projections along the line-of-sight. Algorithmic uncertainties from the determination of the projected escape velocity profile are negligible. We quantify how target selection based on magnitude, color, and projected radial separation can induce small additional biases into the escape velocity masses. Using N{sub gal} = 150 (25), the caustic technique has a per cluster scatter in ln (M|M{sub 200}) of 0.3 (0.5) and bias 1% {+-} 3{r_brace} (16% {+-} 5{r_brace}) for clusters with masses >10{sup 14} M{sub Sun} at z < 0.15.« less

Free-energy based pair-additive potentials for bulk Ni-Al systems: Application to study Ni-Al reactive alloying

NASA Astrophysics Data System (ADS)

Izvekov, Sergei; Rice, Betsy M.

2012-09-01

We present new numerical pair-additive Al, Ni, and Al-Ni potentials by force-matching (FM) ionic force and virial data from single (bulk liquid) phase ab initio molecular dynamics (MD) simulations using the Born-Oppenheimer method. The potentials are represented by piece-wise functions (splines) and, therefore, are not constrained to a particular choice of analytical functional form. The FM method with virial constraint naturally yields a potential which maps out the ionic free-energy surface of the reference ensemble. To further improve the free energetics of the FM ensemble, the FM procedure is modified to bias the potentials to reproduce the experimental melting temperatures of the reference (FCC-Al, FCC-Ni, B2-NiAl) phases, the only macroscopic data included in the fitting set. The performance of the resultant potentials in simulating bulk metallic phases is then evaluated. The new model is applied to perform MD simulations of self-propagating exothermic reaction in Ni-Al bilayers at P = 0-5 GPa initiated at T = 1300 K. Consistent with experimental observations, the new model describes realistically a sequence of peritectic phase transformations throughout the reaction and at a realistic rate. The reaction proceeds through interlayer diffusion of Al and Ni atoms at the interface with formation of B2-NiAl in the Al melt. Such material responses have, in the past, been proven to be difficult to observe with then-existing potentials.

Non-thermal pressure in the outskirts of Abell 2142

NASA Astrophysics Data System (ADS)

Fusco-Femiano, Roberto; Lapi, Andrea

2018-03-01

Clumping and turbulence are expected to affect the matter accreted on to the outskirts of galaxy clusters. To determine their impact on the thermodynamic properties of Abell 2142, we perform an analysis of the X-ray temperature data from XMM-Newton via our SuperModel, a state-of-the-art tool for investigating the astrophysics of the intracluster medium already tested on many individual clusters (since Cavaliere, Lapi & Fusco-Femiano 2009). Using the gas density profile corrected for clumpiness derived by Tchernin et al. (2016), we find evidence for the presence of a non-thermal pressure component required to sustain gravity in the cluster outskirts of Abell 2142, that amounts to about 30 per cent of the total pressure at the virial radius. The presence of the non-thermal component implies the gas fraction to be consistent with the universal value at the virial radius and the electron thermal pressure profile to be in good agreement with that inferred from the SZ data. Our results indicate that the presence of gas clumping and of a non-thermal pressure component are both necessary to recover the observed physical properties in the cluster outskirts. Moreover, we stress that an alternative method often exploited in the literature (included Abell 2142) to determine the temperature profile kBT = Pe/ne basing on a combination of the Sunyaev-Zel'dovich (SZ) pressure Pe and of the X-ray electron density ne does not allow us to highlight the presence of non-thermal pressure support in the cluster outskirts.

Consequences of an Immense Hadean-Archean Heat Flux that Results from Virial Theorem Constraints on the Earth's Initial Axial Spin

NASA Astrophysics Data System (ADS)

Hofmeister, A. M.; Criss, R. E.

2016-12-01

Early Earth conditions were largely erased, but the powerful Virial Theorem (VT) constrains Earth's post-accretion state, which largely dictates subsequent thermal and dynamical evolution. Proposals of huge initial inventories of primordial heat are based on Kelvin's disproven theory of starlight. Rather, the VT requires that gravitational potential of the Solar nebula was converted to rotational energy in a conservative, bound accretionary system, which is confirmed by planetary orbit characteristics. In addition, the VT relates axial spin to gravitational self-potential (Ug,self) of each body [2016 Can. J. Phys. p. 380]. From the VT, ½Ug,self binds the body and is unavailable, but spin energy (SE), also equal to ½Ug,self, degrades while gradually evolving heat via friction. The VT likewise restricts primordial heat of core formation, and is consistent with entropy reduction due to ordering and volume restriction [2015 J. Earth Sci., p. 124]. High initial Virial spin is confirmed by (1) data on young stars, (2) independent projections of Earth's initial spin as 2-17 hrs (from fossils and the current rate of spin loss: Lathe 2006), and (3) current SE for all planets defining a power-law trend with Ug,self, which further requires a universal cause for spin loss [2012 Planet. Space Sci. p. 111]. Spin loss is caused by tidal friction and differential rotation of layers. Dissipation is concentrated in the upper layers and especially in the brittle zone, which are much weaker than the highly compressed, essentially hydrostatic interior. With friction, neither mechanical energy nor angular momentum are conserved. Earth's frictional dissipation is immense. Uniform release over time would provide 300-700 TW. This source dominated heat generation for 2 Ga, whereas radiogenic heat dominates today. Exponential spin down suggests 100x more heat production during the Hadean than now, which obliterated early rocks while promoting outgassing and differentiation. Reduction to 10x present levels in the Archean permitted formation of a thin lithosphere and stabilized an ocean and atmosphere. Frictional heat from spin loss helps explain why oceanic heat flux today resembles that of continents which store all the chondritic U and Th. Topside frictional and radiogenic heat production prohibits lower mantle convection.

Collapse of ultrashort spatiotemporal pulses described by the cubic generalized Kadomtsev-Petviashvili equation

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

Leblond, Herve; Kremer, David; Mihalache, Dumitru

2010-03-15

By using a reductive perturbation method, we derive from Maxwell-Bloch equations a cubic generalized Kadomtsev-Petviashvili equation for ultrashort spatiotemporal optical pulse propagation in cubic (Kerr-like) media without the use of the slowly varying envelope approximation. We calculate the collapse threshold for the propagation of few-cycle spatiotemporal pulses described by the generic cubic generalized Kadomtsev-Petviashvili equation by a direct numerical method and compare it to analytic results based on a rigorous virial theorem. Besides, typical evolution of the spectrum (integrated over the transverse spatial coordinate) is given and a strongly asymmetric spectral broadening of ultrashort spatiotemporal pulses during collapse is evidenced.

THE EFFECT OF PROJECTION ON DERIVED MASS-SIZE AND LINEWIDTH-SIZE RELATIONSHIPS

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

Shetty, Rahul; Kauffmann, Jens; Goodman, Alyssa A.

2010-04-01

Power-law mass-size and linewidth-size correlations, two of 'Larson's laws', are often studied to assess the dynamical state of clumps within molecular clouds. Using the result of a hydrodynamic simulation of a molecular cloud, we investigate how geometric projection may affect the derived Larson relationships. We find that large-scale structures in the column density map have similar masses and sizes to those in the three-dimensional simulation (position-position-position, PPP). Smaller scale clumps in the column density map are measured to be more massive than the PPP clumps, due to the projection of all emitting gas along lines of sight. Further, due tomore » projection effects, structures in a synthetic spectral observation (position-position-velocity, PPV) may not necessarily correlate with physical structures in the simulation. In considering the turbulent velocities only, the linewidth-size relationship in the PPV cube is appreciably different from that measured from the simulation. Including thermal pressure in the simulated line widths imposes a minimum line width, which results in a better agreement in the slopes of the linewidth-size relationships, though there are still discrepancies in the offsets, as well as considerable scatter. Employing commonly used assumptions in a virial analysis, we find similarities in the computed virial parameters of the structures in the PPV and PPP cubes. However, due to the discrepancies in the linewidth-size and mass-size relationships in the PPP and PPV cubes, we caution that applying a virial analysis to observed clouds may be misleading due to geometric projection effects. We speculate that consideration of physical processes beyond kinetic and gravitational pressure would be required for accurately assessing whether complex clouds, such as those with highly filamentary structure, are bound.« less

A scaling relation between merger rate of galaxies and their close pair count

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

Jiang, C. Y.; Jing, Y. P.; Han, Jiaxin, E-mail: ypjing@sjtu.edu.cn

We study how to measure the galaxy merger rate from the observed close pair count. Using a high-resolution N-body/SPH cosmological simulation, we find an accurate scaling relation between galaxy pair counts and merger rates down to a stellar mass ratio of about 1:30. The relation explicitly accounts for the dependence on redshift (or time), on pair separation, and on mass of the two galaxies in a pair. With this relation, one can easily obtain the mean merger timescale for a close pair of galaxies. The use of virial masses, instead of the stellar mass, is motivated by the fact thatmore » the dynamical friction timescale is mainly determined by the dark matter surrounding central and satellite galaxies. This fact can also minimize the error induced by uncertainties in modeling star formation in the simulation. Since the virial mass can be determined from the well-established relation between the virial masses and the stellar masses in observations, our scaling relation can easily be applied to observations to obtain the merger rate and merger timescale. For major merger pairs (1:1-1:4) of galaxies above a stellar mass of 4 × 10{sup 10} h {sup –1} M{sub ☉} at z = 0.1, it takes about 0.31 Gyr to merge for pairs within a projected distance of 20 h {sup –1} kpc with a stellar mass ratio of 1:1, while the time goes up to 1.6 Gyr for mergers with stellar mass ratio of 1:4. Our results indicate that a single timescale usually used in the literature is not accurate to describe mergers with a stellar mass ratio spanning even a narrow range from 1:1 to 1:4.« less

Resolved Giant Molecular Clouds in Nearby Spiral Galaxies: Insights from the CANON CO (1-0) Survey

NASA Astrophysics Data System (ADS)

Donovan Meyer, Jennifer; Koda, Jin; Momose, Rieko; Mooney, Thomas; Egusa, Fumi; Carty, Misty; Kennicutt, Robert; Kuno, Nario; Rebolledo, David; Sawada, Tsuyoshi; Scoville, Nick; Wong, Tony

2013-08-01

We resolve 182 individual giant molecular clouds (GMCs) larger than 2.5 × 105 M ⊙ in the inner disks of 5 large nearby spiral galaxies (NGC 2403, NGC 3031, NGC 4736, NGC 4826, and NGC 6946) to create the largest such sample of extragalactic GMCs within galaxies analogous to the Milky Way. Using a conservatively chosen sample of GMCs most likely to adhere to the virial assumption, we measure cloud sizes, velocity dispersions, and 12CO (J = 1-0) luminosities and calculate cloud virial masses. The average conversion factor from CO flux to H2 mass (or X CO) for each galaxy is 1-2 × 1020 cm-2 (K km s-1)-1, all within a factor of two of the Milky Way disk value (~2 × 1020 cm-2 (K km s-1)-1). We find GMCs to be generally consistent within our errors between the galaxies and with Milky Way disk GMCs; the intrinsic scatter between clouds is of order a factor of two. Consistent with previous studies in the Local Group, we find a linear relationship between cloud virial mass and CO luminosity, supporting the assumption that the clouds in this GMC sample are gravitationally bound. We do not detect a significant population of GMCs with elevated velocity dispersions for their sizes, as has been detected in the Galactic center. Though the range of metallicities probed in this study is narrow, the average conversion factors of these galaxies will serve to anchor the high metallicity end of metallicity-X CO trends measured using conversion factors in resolved clouds; this has been previously possible primarily with Milky Way measurements.

Cygnus OB2 DANCe: A high-precision proper motion study of the Cygnus OB2 association

NASA Astrophysics Data System (ADS)

Wright, Nicholas J.; Bouy, Herve; Drew, Janet E.; Sarro, Luis Manuel; Bertin, Emmanuel; Cuillandre, Jean-Charles; Barrado, David

2016-08-01

We present a high-precision proper motion study of 873 X-ray and spectroscopically selected stars in the massive OB association Cygnus OB2 as part of the DANCe project. These were calculated from images spanning a 15 yr baseline and have typical precisions <1 mas yr-1. We calculate the velocity dispersion in the two axes to be σ _α (c) = 13.0^{+0.8}_{-0.7} and σ _δ (c) = 9.1^{+0.5}_{-0.5} km s-1, using a two-component, two-dimensional model that takes into account the uncertainties on the measurements. This gives a three-dimensional velocity dispersion of σ3D = 17.8 ± 0.6 km s-1 implying a virial mass significantly larger than the observed stellar mass, confirming that the association is gravitationally unbound. The association appears to be dynamically unevolved, as evidenced by considerable kinematic substructure, non-isotropic velocity dispersions and a lack of energy equipartition. The proper motions show no evidence for a global expansion pattern, with approximately the same amount of kinetic energy in expansion as there is in contraction, which argues against the association being an expanded star cluster disrupted by process such as residual gas expulsion or tidal heating. The kinematic substructures, which appear to be close to virial equilibrium and have typical masses of 40-400 M⊙, also do not appear to have been affected by the expulsion of the residual gas. We conclude that Cyg OB2 was most likely born highly substructured and globally unbound, with the individual subgroups born in (or close to) virial equilibrium, and that the OB association has not experienced significant dynamical evolution since then.

IN-SYNC. V. Stellar Kinematics and Dynamics in the Orion A Molecular Cloud

NASA Astrophysics Data System (ADS)

Da Rio, Nicola; Tan, Jonathan C.; Covey, Kevin R.; Cottaar, Michiel; Foster, Jonathan B.; Cullen, Nicholas C.; Tobin, John; Kim, Jinyoung S.; Meyer, Michael R.; Nidever, David L.; Stassun, Keivan G.; Chojnowski, S. Drew; Flaherty, Kevin M.; Majewski, Steven R.; Skrutskie, Michael F.; Zasowski, Gail; Pan, Kaike

2017-08-01

The kinematics and dynamics of young stellar populations enable us to test theories of star formation. With this aim, we continue our analysis of the SDSS-III/APOGEE IN-SYNC survey, a high-resolution near-infrared spectroscopic survey of young clusters. We focus on the Orion A star-forming region, for which IN-SYNC obtained spectra of ˜2700 stars. In Paper IV we used these data to study the young stellar population. Here we study the kinematic properties through radial velocities (v r ). The young stellar population remains kinematically associated with the molecular gas, following a ˜ 10 {km} {{{s}}}-1 gradient along the filament. However, near the center of the region, the v r distribution is slightly blueshifted and asymmetric; we suggest that this population, which is older, is slightly in the foreground. We find evidence for kinematic subclustering, detecting statistically significant groupings of colocated stars with coherent motions. These are mostly in the lower-density regions of the cloud, while the ONC radial velocities are smoothly distributed, consistent with it being an older, more dynamically evolved cluster. The velocity dispersion {σ }v varies along the filament. The ONC appears virialized, or just slightly supervirial, consistent with an old dynamical age. Here there is also some evidence for ongoing expansion, from a v r -extinction correlation. In the southern filament, {σ }v is ˜2-3 times larger than virial in the L1641N region, where we infer a superposition along the line of sight of stellar subpopulations, detached from the gas. In contrast, {σ }v decreases toward L1641S, where the population is again in agreement with a virial state.

Instability of supersonic cold streams feeding galaxies - I. Linear Kelvin-Helmholtz instability with body modes

NASA Astrophysics Data System (ADS)

Mandelker, Nir; Padnos, Dan; Dekel, Avishai; Birnboim, Yuval; Burkert, Andreas; Krumholz, Mark R.; Steinberg, Elad

2016-12-01

Massive galaxies at high redshift are predicted to be fed from the cosmic web by narrow, dense streams of cold gas that penetrate through the hot medium encompassed by a stable shock near the virial radius of the dark-matter halo. Our long-term goal is to explore the heating and dissipation rate of the streams and their fragmentation and possible breakup, in order to understand how galaxies are fed, and how this affects their star formation rate and morphology. We present here the first step, where we analyse the linear Kelvin-Helmholtz instability (KHI) of a cold, dense slab or cylinder in 3D flowing supersonically through a hot, dilute medium. The current analysis is limited to the adiabatic case with no gravity. By analytically solving the linear dispersion relation, we find a transition from a dominance of the familiar rapidly growing surface modes in the subsonic regime to more slowly growing body modes in the supersonic regime. The system is parametrized by three parameters: the density contrast between stream and medium, the Mach number of stream velocity with respect to the medium and the stream width with respect to the halo virial radius. A realistic choice for these parameters places the streams near the mode transition, with the KHI exponential-growth time in the range 0.01-10 virial crossing times for a perturbation wavelength comparable to the stream width. We confirm our analytic predictions with idealized hydrodynamical simulations. Our linear estimates thus indicate that KHI may be effective in the evolution of streams before they reach the galaxy. More definite conclusions await the extension of the analysis to the non-linear regime and the inclusion of cooling, thermal conduction, the halo potential well, self-gravity and magnetic fields.

Dynamical effects of dark matter in systems of galaxies

NASA Astrophysics Data System (ADS)

Navarro, J. F.; Garcia Lambas, D.; Sersic, J. L.

1986-06-01

Several N-body experiments were performed in order to simulate the dynamical behavior of systems of galaxies gravitationally dominated by a massive dark background. Mass estimates from the dynamics of the luminous component under the influence of such a background are discussed, assuming a constant dark/luminous mass ratio and plausible physical conditions. Previous studies (Smith, 1980, 1984) about the dependence of the virial theorem mass on the relative distributions of dark and luminous matter (Limber, 1959) are extended. It is found that the observed ratio of the virial theorem mass to luminosity in systems of galaxies of different sizes could be the result of different stages of their postvirialisation evolution as previously suggested by White and Rees (1978) and Barnes (1983). This evolution is mainly the result of the dynamical friction that dark matter exerts on the luminous component. Thus the results give support to the idea that compact groups of galaxies are dynamically more evolved than large clusters, which is expected from the 'hierarchical cluster' picture for the formation of such structures.

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

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

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

Diagnostics of baryonic cooling in lensing galaxies

NASA Astrophysics Data System (ADS)

Leier, Dominik; Ferreras, Ignacio; Saha, Prasenjit

2012-07-01

Theoretical studies of structure formation find an inverse proportionality between the concentration of dark matter haloes and virial mass. This trend has been recently confirmed for Mvir≳ 6 × 1012 M⊙ by the observation of the X-ray emission from the hot halo gas. We present an alternative approach to this problem, exploring the concentration of dark matter haloes over galaxy scales on a sample of 18 early-type systems. Our c -Mvir relation is consistent with the X-ray analysis, extending towards lower virial masses, covering the range from 4 × 1011 up to 5 × 1012 M⊙. A combination of the lensing analysis along with photometric data allows us to constrain the baryon fraction within a few effective radii, which is compared with prescriptions for adiabatic contraction (AC) of the dark matter haloes. We find that the standard methods for AC are strongly disfavoured, requiring additional mechanisms - such as mass loss during the contraction process - to play a role during the phases following the collapse of the haloes.

Triple galaxies and a hidden mass problem

NASA Technical Reports Server (NTRS)

Karachentsev, I. D.; Karachentseva, V. E.; Lebedev, V. S.

1990-01-01

The authors consider a homogeneous sample of 84 triple systems of galaxies with components brighter than m = 15.7, located in the northern sky and satisfying an isolation criterion with respect to neighboring galaxies in projection. The distributions of basic dynamical parameters for triplets have median values as follows: radial velocity dispersion 133 km/s, mean harmonic radius 63 kpc, absolute magnitude of galaxies M sub B equals -20.38, crossing time tau = 0.04 H(sup minus 1). For different ways of estimation the median mass-to-luminosity ratio is (20 - 30). A comparison of the last value with the ones for single and binary galaxies shows the presence of a virial mass excess for triplets by a factor 4. The mass-to-luminosity ratio is practically uncorrelated with linear size of triplets or with morphological types of their components. We note that a significant part of the virial excess may be explained by the presence of nonisolated triple configurations in the sample, which are produced by debris of more populous groups of galaxies.

The Variation Theorem Applied to H-2+: A Simple Quantum Chemistry Computer Project

ERIC Educational Resources Information Center

Robiette, Alan G.

1975-01-01

Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

Investigating the Degradation Behaviors of a Therapeutic Monoclonal Antibody Associated with pH and Buffer Species.

PubMed

Zheng, Songyan; Qiu, Difei; Adams, Monica; Li, Jinjiang; Mantri, Rao V; Gandhi, Rajesh

2017-01-01

This study aimed in understanding the degradation behaviors of an IgG 1 subtype therapeutic monoclonal antibody A (mAb-A) associated with pH and buffer species. The information obtained in this study can augment conventional, stability-based screening paradigms by providing the direction necessary for efficient experimental design. Differential scanning calorimetry (DSC) was used for studying conformational stability. Dynamic light scattering (DLS) was utilized to generate B 22 *, a modified second virial coefficient for the character of protein-protein interaction. Size-exclusion chromatography (SEC) and hydrophobic interaction chromatography (HIC) were employed to separate degradation products. Sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) was used for determining the molecular size and liquid chromatography mass spectrometry (LC-MS) were used for identifying the sequence of the separated fragments. The results showed that both pH and buffer species played the roles in controlling the degradation behaviors of mAb-A, but the pH was more significant. In particular, pH 4.5 induced additional thermal transition peaks occurring at a low temperature compared with pH 6.5. A continual temperature-stress study illustrated that the additional thermal transition peaks related to the least stable structure and a greater fragmentation. Although mAb-A showed the comparable conformational structures and an identical amount of aggregates at time zero between the different types of buffer species at pH 6.5, the aggregation formation rate showed a buffer species-dependent discrepancy over a temperature-stress period. It was found that the levels of aggregations associated with the magnitudes of protein-protein interaction forces.

The role of electrostatics in protein-protein interactions of a monoclonal antibody.

PubMed

Roberts, D; Keeling, R; Tracka, M; van der Walle, C F; Uddin, S; Warwicker, J; Curtis, R

2014-07-07

Understanding how protein-protein interactions depend on the choice of buffer, salt, ionic strength, and pH is needed to have better control over protein solution behavior. Here, we have characterized the pH and ionic strength dependence of protein-protein interactions in terms of an interaction parameter kD obtained from dynamic light scattering and the osmotic second virial coefficient B22 measured by static light scattering. A simplified protein-protein interaction model based on a Baxter adhesive potential and an electric double layer force is used to separate out the contributions of longer-ranged electrostatic interactions from short-ranged attractive forces. The ionic strength dependence of protein-protein interactions for solutions at pH 6.5 and below can be accurately captured using a Deryaguin-Landau-Verwey-Overbeek (DLVO) potential to describe the double layer forces. In solutions at pH 9, attractive electrostatics occur over the ionic strength range of 5-275 mM. At intermediate pH values (7.25 to 8.5), there is a crossover effect characterized by a nonmonotonic ionic strength dependence of protein-protein interactions, which can be rationalized by the competing effects of long-ranged repulsive double layer forces at low ionic strength and a shorter ranged electrostatic attraction, which dominates above a critical ionic strength. The change of interactions from repulsive to attractive indicates a concomitant change in the angular dependence of protein-protein interaction from isotropic to anisotropic. In the second part of the paper, we show how the Baxter adhesive potential can be used to predict values of kD from fitting to B22 measurements, thus providing a molecular basis for the linear correlation between the two protein-protein interaction parameters.

Therapeutic Antibody Engineering To Improve Viscosity and Phase Separation Guided by Crystal Structure.

PubMed

Chow, Chi-Kin; Allan, Barrett W; Chai, Qing; Atwell, Shane; Lu, Jirong

2016-03-07

Antibodies at high concentrations often reveal unanticipated biophysical properties suboptimal for therapeutic development. The purpose of this work was to explore the use of point mutations based on crystal structure information to improve antibody physical properties such as viscosity and phase separation (LLPS) at high concentrations. An IgG4 monoclonal antibody (Mab4) that exhibited high viscosity and phase separation at high concentration was used as a model system. Guided by the crystal structure, four CDR point mutants were made to evaluate the role of hydrophobic and charge interactions on solution behavior. Surprisingly and unpredictably, two of the charge mutants, R33G and N35E, showed a reduction in viscosity and a lower propensity to form LLPS at high concentration compared to the wild-type (WT), while a third charge mutant S28K showed an increased propensity to form LLPS compared to the WT. A fourth mutant, F102H, had reduced hydrophobicity, but unchanged viscosity and phase separation behavior. We further evaluated the correlation of various biophysical measurements including second virial coefficient (A2), interaction parameter (kD), weight-average molecular weight (WAMW), and hydrodynamic diameters (DH), at relatively low protein concentration (4 to 15 mg/mL) to physical properties, such as viscosity and liquid-liquid phase separation (LLPS), at high concentration. Surprisingly, kD measured using dynamic light scattering (DLS) at low antibody concentration correlated better with viscosity and phase separation than did A2 for Mab4. Our results suggest that the high viscosity and phase separation observed at high concentration for Mab4 are mainly driven by charge and not hydrophobicity.

Beth-Uhlenbeck approach for repulsive interactions between baryons in a hadron gas

NASA Astrophysics Data System (ADS)

Vovchenko, Volodymyr; Motornenko, Anton; Gorenstein, Mark I.; Stoecker, Horst

2018-03-01

The quantum mechanical Beth-Uhlenbeck (BU) approach for repulsive hard-core interactions between baryons is applied to the thermodynamics of a hadron gas. The second virial coefficient a2—the "excluded volume" parameter—calculated within the BU approach is found to be temperature dependent, and it differs dramatically from the classical excluded volume (EV) model result. At temperatures T =100 -200 MeV, the widely used classical EV model underestimates the EV parameter for nucleons at a given value of the nucleon hard-core radius by large factors of 3-4. Previous studies, which employed the hard-core radii of hadrons as an input into the classical EV model, have to be re-evaluated using the appropriately rescaled EV parameters. The BU approach is used to model the repulsive baryonic interactions in the hadron resonance gas (HRG) model. Lattice data for the second- and fourth-order net baryon susceptibilities are described fairly well when the temperature dependent BU baryonic excluded volume parameter corresponds to nucleon hard-core radii of rc=0.25 -0.3 fm. Role of the attractive baryonic interactions is also considered. It is argued that HRG model with a constant baryon-baryon EV parameter vN N≃1 fm3 provides a simple yet efficient description of baryon-baryon interaction in the crossover temperature region.

Effect of attractive interactions between polymers on the effective force acting between colloids immersed in a polymer system: Analytic liquid-state theory.

PubMed

Chervanyov, A I

2016-12-28

By making use of the polymer reference interaction site model, we analytically study the effect of attractive interactions between polymers on the effective forces acting between colloids immersed in a polymer system. The performed theoretical analysis has no restrictions with respect to the polymer density and relative sizes of the colloids and polymers. The polymer mediated (PM) potential acting between colloids is shown to significantly depend on the strength and range of the polymer-polymer interactions. In the nano-particle limit, where the colloid radius is much smaller than the polymer gyration radius, the presence of attractive polymer-polymer interactions causes only quantitative changes to the PM potential. In the opposite limit of relatively large colloids, the polymer-polymer interactions revert the sign of the total effective force acting between colloids so that this force becomes attractive at sufficiently large polymer densities. With the objective to study an intricate interplay between the attractive PM forces and steric repulsion in different polymer density regimes, we calculate the second virial coefficient B of the total effective potential acting between colloids. The dependence of B on the polymer density is discussed in detail, revealing several novel features of the PM interactions caused by the presence of attractive polymer-polymer interactions.

Phase Behavior of an Intact Monoclonal Antibody

PubMed Central

Ahamed, Tangir; Esteban, Beatriz N. A.; Ottens, Marcel; van Dedem, Gijs W. K.; van der Wielen, Luuk A. M.; Bisschops, Marc A. T.; Lee, Albert; Pham, Christine; Thömmes, Jörg

2007-01-01

Understanding protein phase behavior is important for purification, storage, and stable formulation of protein drugs in the biopharmaceutical industry. Glycoproteins, such as monoclonal antibodies (MAbs) are the most abundant biopharmaceuticals and probably the most difficult to crystallize among water-soluble proteins. This study explores the possibility of correlating osmotic second virial coefficient (B22) with the phase behavior of an intact MAb, which has so far proved impossible to crystallize. The phase diagram of the MAb is presented as a function of the concentration of different classes of precipitants, i.e., NaCl, (NH4)2SO4, and polyethylene glycol. All these precipitants show a similar behavior of decreasing solubility with increasing precipitant concentration. B22 values were also measured as a function of the concentration of the different precipitants by self-interaction chromatography and correlated with the phase diagrams. Correlating phase diagrams with B22 data provides useful information not only for a fundamental understanding of the phase behavior of MAbs, but also for understanding the reason why certain proteins are extremely difficult to crystallize. The scaling of the phase diagram in B22 units also supports the existence of a universal phase diagram of a complex glycoprotein when it is recast in a protein interaction parameter. PMID:17449660

Evidences of Changes in Surface Electrostatic Charge Distribution during Stabilization of HPV16 Virus-Like Particles

PubMed Central

Vega, Juan F.; Vicente-Alique, Ernesto; Núñez-Ramírez, Rafael; Wang, Yang; Martínez-Salazar, Javier

2016-01-01

The stabilization of human papillomavirus type 16 virus-like particles has been examined by means of different techniques including dynamic and static light scattering, transmission electron microscopy and electrophoretic mobility. All these techniques provide different and often complementary perspectives about the aggregation process and generation of stabilized virus-like particles after a period of time of 48 hours at a temperature of 298 K. Interestingly, static light scattering results point towards a clear colloidal instability in the initial systems, as suggested by a negative value of the second virial coefficient. This is likely related to small repulsive electrostatic interactions among the particles, and in agreement with relatively small absolute values of the electrophoretic mobility and, hence, of the net surface charges. At this initial stage the small repulsive interactions are not able to compensate binding interactions, which tend to aggregate the particles. As time proceeds, an increase of the size of the particles is accompanied by strong increases, in absolute values, of the electrophoretic mobility and net surface charge, suggesting enhanced repulsive electrostatic interactions and, consequently, a stabilized colloidal system. These results show that electrophoretic mobility is a useful methodology that can be applied to screen the stabilization factors for virus-like particles during vaccine development. PMID:26885635

Light-scattering studies of protein solutions: role of hydration in weak protein-protein interactions.

PubMed

Paliwal, A; Asthagiri, D; Abras, D; Lenhoff, A M; Paulaitis, M E

2005-09-01

We model the hydration contribution to short-range electrostatic/dispersion protein interactions embodied in the osmotic second virial coefficient, B(2), by adopting a quasi-chemical description in which water molecules associated with the protein are identified through explicit molecular dynamics simulations. These water molecules reduce the surface complementarity of highly favorable short-range interactions, and therefore can play an important role in mediating protein-protein interactions. Here we examine this quasi-chemical view of hydration by predicting the interaction part of B(2) and comparing our results with those derived from light-scattering measurements of B(2) for staphylococcal nuclease, lysozyme, and chymotrypsinogen at 25 degrees C as a function of solution pH and ionic strength. We find that short-range protein interactions are influenced by water molecules strongly associated with a relatively small fraction of the protein surface. However, the effect of these strongly associated water molecules on the surface complementarity of short-range protein interactions is significant, and must be taken into account for an accurate description of B(2). We also observe remarkably similar hydration behavior for these proteins despite substantial differences in their three-dimensional structures and spatial charge distributions, suggesting a general characterization of protein hydration.

Silicone Oil- and Agitation-Induced Aggregation of a Monoclonal Antibody in Aqueous Solution

PubMed Central

Thirumangalathu, Renuka; Krishnan, Sampathkumar; Ricci, Margaret Speed; Brems, David N.; Randolph, Theodore W.; Carpenter, John F.

2009-01-01

Silicone oil, which is used as a lubricant or coating in devices such as syringes, needles and pharmaceutical containers, has been implicated in aggregation and particulation of proteins and antibodies. Aggregation of therapeutic protein products induced by silicone oil can pose a challenge to their development and commercialization. To systematically characterize the role of silicone oil on protein aggregation, the effects of agitation, temperature, pH and ionic strength on silicone oil-induced loss of monomeric anti-streptavidin IgG 1 antibody were examined. Additionally, the influences of excipients polysorbate20 and sucrose on protein aggregation were investigated. In the absence of agitation, protein absorbed to silicone oil with approximately monolayer coverage, however silicone oil did not stimulate aggregation during isothermal incubation unless samples were also agitated. A synergistic stimulation of aggregation by a combination of agitation and silicone oil was observed. Solution conditions which reduced colloidal stability of the antibody, as assessed by determination of osmotic second virial coefficients, accelerated aggregation during agitation with silicone oil. Polysorbate20 completely inhibited silicone oil-induced monomer loss during agitation. A formulation strategy optimizing colloidal stability of the antibody as well as incorporation of surfactants such as polysorbate20 is proposed to reduce silicone oil-induced aggregation of therapeutic protein products. PMID:19360857

Polymorphic Protein Crystal Growth: Influence of Hydration and Ions in Glucose Isomerase

PubMed Central

Gillespie, C. M.; Asthagiri, D.; Lenhoff, A. M.

2014-01-01

Crystal polymorphs of glucose isomerase were examined to characterize the properties and to quantify the energetics of protein crystal growth. Transitions of polymorph stability were measured in poly(ethylene glycol)/NaCl solutions, and one transition point was singled out for more detailed quantitative analysis. Single crystal x-ray diffraction was used to confirm space groups and identify complementary crystal structures. Crystal polymorph stability was found to depend on the NaCl concentration, with stability transitions requiring > 1 M NaCl combined with a low concentration of PEG. Both salting-in and salting-out behavior was observed and was found to differ for the two polymorphs. For NaCl concentrations above the observed polymorph transition, the increase in solubility of the less stable polymorph together with an increase in the osmotic second virial coefficient suggests that changes in protein hydration upon addition of salt may explain the experimental trends. A combination of atomistic and continuum models was employed to dissect this behavior. Molecular dynamics simulations of the solvent environment were interpreted using quasi-chemical theory to understand changes in protein hydration as a function of NaCl concentration. The results suggest that protein surface hydration and Na+ binding may introduce steric barriers to contact formation, resulting in polymorph selection. PMID:24955067

Roles of conformational stability and colloidal stability in the aggregation of recombinant human granulocyte colony-stimulating factor

PubMed Central

Chi, Eva Y.; Krishnan, Sampathkumar; Kendrick, Brent S.; Chang, Byeong S.; Carpenter, John F.; Randolph, Theodore W.

2003-01-01

We studied the non-native aggregation of recombinant human granulocyte stimulating factor (rhGCSF) in solution conditions where native rhGCSF is both conformationally stable compared to its unfolded state and at concentrations well below its solubility limit. Aggregation of rhGCSF first involves the perturbation of its native structure to form a structurally expanded transition state, followed by assembly process to form an irreversible aggregate. The energy barriers of the two steps are reflected in the experimentally measured values of free energy of unfolding (ΔGunf) and osmotic second virial coefficient (B22), respectively. Under solution conditions where rhGCSF conformational stability dominates (i.e., large ΔGunf and negative B22), the first step is rate-limiting, and increasing ΔGunf (e.g., by the addition of sucrose) decreases aggregation. In solutions where colloidal stability is high (i.e., large and positive B22 values) the second step is rate-limiting, and solution conditions (e.g., low pH and low ionic strength) that increase repulsive interactions between protein molecules are effective at reducing aggregation. rhGCSF aggregation is thus controlled by both conformational stability and colloidal stability, and depending on the solution conditions, either could be rate-limiting. PMID:12717013

A pressure consistent bridge correction of Kovalenko-Hirata closure in Ornstein-Zernike theory for Lennard-Jones fluids by apparently adjusting sigma parameter

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

Ebato, Yuki; Miyata, Tatsuhiko, E-mail: miyata.tatsuhiko.mf@ehime-u.ac.jp

Ornstein-Zernike (OZ) integral equation theory is known to overestimate the excess internal energy, U{sup ex}, pressure through the virial route, P{sub v}, and excess chemical potential, μ{sup ex}, for one-component Lennard-Jones (LJ) fluids under hypernetted chain (HNC) and Kovalenko-Hirata (KH) approximatons. As one of the bridge correction methods to improve the precision of these thermodynamic quantities, it was shown in our previous paper that the method to apparently adjust σ parameter in the LJ potential is effective [T. Miyata and Y. Ebato, J. Molec. Liquids. 217, 75 (2016)]. In our previous paper, we evaluated the actual variation in the σmore » parameter by using a fitting procedure to molecular dynamics (MD) results. In this article, we propose an alternative method to determine the actual variation in the σ parameter. The proposed method utilizes a condition that the virial and compressibility pressures coincide with each other. This method can correct OZ theory without a fitting procedure to MD results, and possesses characteristics of keeping a form of HNC and/or KH closure. We calculate the radial distribution function, pressure, excess internal energy, and excess chemical potential for one-component LJ fluids to check the performance of our proposed bridge function. We discuss the precision of these thermodynamic quantities by comparing with MD results. In addition, we also calculate a corrected gas-liquid coexistence curve based on a corrected KH-type closure and compare it with MD results.« less

Inconsistency of the Van't Hoff-Scholander Mechanism of Osmosis

ERIC Educational Resources Information Center

Howard, R.; Bradner, H.

1977-01-01

Scholander supports a concept of mutually non-interacting, independent solute and solvent pressures. He proposes that the solute can induce this tension in the solvent through bombardment of a free surface. Criticism includes the neglect of a virial expansion for the equation of state by Scholander. (Author/MA)

A new method to measure the virial factors in the reverberation mapping of active galactic nuclei

NASA Astrophysics Data System (ADS)

Liu, H. T.; Feng, H. C.; Bai, J. M.

2017-04-01

Based on the gravitational red shift, which is a prediction of Einstein's general relativity theory, of broad optical emission lines in active galactic nuclei (AGNs), a new method is proposed to estimate the virial factors f in measuring black hole masses MRM by the reverberation mapping of AGNs. The factors f can be measured based on two physical quantities, I.e. the gravitational red shifts zg and the full widths at half maxima vFWHM of broad lines. In the past, it has been difficult to determine the factors f for individual AGNs. We apply this new method to several reverberation-mapped type 1 Seyfert galaxies. There is a correlation between f and the radius of the broad-line region (BLR) rBLR, f=5.4 r_{BLR}^{0.3}, for the gravitationally red-shifted broad lines He II, He I, Hβ and Hα in the narrow-line type 1 Seyfert galaxy (NLS1) Mrk 110. This correlation results from the influence of the radiation pressure of the accretion disc on the BLR clouds. This influence seems to be more important than usually thought so in AGNs. Mrk 110 has f ≈ 8-16, distinctly larger than the mean ≈ 1 usually used to estimate MRM for vFWHM. NGC 4593 and NLS1 Mrk 486 have f ≈ 3 and f ≈ 9, respectively. Higher f values of several tens are derived for three other NLS1s. There is a correlation between f and accretion rate dot{M}_{f=1}, f=6.8dot{M}^{0.4}_{f=1} for five objects, where dot{M}_{f=1}=dot{M}_{bullet }/L_{Edd}c^{-2} as f = 1 is assumed when estimating MRM used in the Eddington luminosity LEdd, dot{M}_{bullet } is the mass accretion rate, and c is the speed of light. These larger f values will produce higher MRM values and lower Eddington ratios.

ALMA Observations of N83C in the Early Stage of Star Formation in the Small Magellanic Cloud

NASA Astrophysics Data System (ADS)

Muraoka, Kazuyuki; Homma, Aya; Onishi, Toshikazu; Tokuda, Kazuki; Harada, Ryohei; Morioka, Yuuki; Zahorecz, Sarolta; Saigo, Kazuya; Kawamura, Akiko; Mizuno, Norikazu; Minamidani, Tetsuhiro; Muller, Erik; Fukui, Yasuo; Meixner, Margaret; Indebetouw, Remy; Sewiło, Marta; Bolatto, Alberto

2017-08-01

We have performed Atacama Large Millimeter/submillimeter Array (ALMA) observations in the 12CO(J=2-1), 13CO(J=2-1), C18O(J=2-1), 12CO(J=3-2), 13CO(J=3-2), and CS(J=7-6) lines toward the active star-forming region N83C in the Small Magellanic Cloud (SMC), whose metallicity is about one-fifth of the Milky Way (MW). The ALMA observations first reveal subparsec-scale molecular structures in 12CO(J=2-1) and 13CO(J=2-1) emissions. We found strong CO peaks associated with young stellar objects (YSOs) identified by the Spitzer Space Telescope, and we also found that overall molecular gas is distributed along the edge of the neighboring {{H}} II region. We derived a gas density of ˜ {10}4 cm-3 in molecular clouds associated with YSOs based on the virial mass estimated from the 12CO(J=2-1) emission. This high gas density is presumably due to the effect of the {{H}} II region under the low-metallicity (and accordingly small-dust content) environment in the SMC; far-UV radiation from the {{H}} II region can easily penetrate and photodissociate the outer layer of 12CO molecules in the molecular clouds, and thus only the innermost parts of the molecular clouds are observed even in 12CO emission. We obtained the CO-to-H2 conversion factor {X}{CO} of 7.5× {10}20 cm-2 (K km s-1)-1 in N83C based on virial masses and CO luminosities, and it is four times larger than that in the MW, 2 × {10}20 cm-2 (K km s-1)-1. We also discuss the difference in the nature between two high-mass YSOs, each of which is associated with a molecular clump with a mass of about a few × {10}3 {M}⊙ .

The Green Bank Ammonia Survey: Observations of Hierarchical Dense Gas Structures in Cepheus-L1251

NASA Astrophysics Data System (ADS)

Keown, Jared; Di Francesco, James; Kirk, Helen; Friesen, Rachel K.; Pineda, Jaime E.; Rosolowsky, Erik; Ginsburg, Adam; Offner, Stella S. R.; Caselli, Paola; Alves, Felipe; Chacón-Tanarro, Ana; Punanova, Anna; Redaelli, Elena; Seo, Young Min; Matzner, Christopher D.; Chun-Yuan Chen, Michael; Goodman, Alyssa A.; Chen, How-Huan; Shirley, Yancy; Singh, Ayushi; Arce, Hector G.; Martin, Peter; Myers, Philip C.

2017-11-01

We use Green Bank Ammonia Survey observations of NH3 (1, 1) and (2, 2) emission with 32″ FWHM resolution from a ˜10 pc2 portion of the Cepheus-L1251 molecular cloud to identify hierarchical dense gas structures. Our dendrogram analysis of the NH3 data results in 22 top-level structures, which reside within 13 lower-level parent structures. The structures are compact (0.01 {pc}≲ {R}{eff}≲ 0.1 {pc}) and are spatially correlated with the highest H2 column density portions of the cloud. We also compare the ammonia data to a catalog of dense cores identified by higher-resolution (18.″2 FWHM) Herschel Space Observatory observations of dust continuum emission from Cepheus-L1251. Maps of kinetic gas temperature, velocity dispersion, and NH3 column density, derived from detailed modeling of the NH3 data, are used to investigate the stability and chemistry of the ammonia-identified and Herschel-identified structures. We show that the dust and dense gas in the structures have similar temperatures, with median T dust and T K measurements of 11.7 ± 1.1 K and 10.3 ± 2.0 K, respectively. Based on a virial analysis, we find that the ammonia-identified structures are gravitationally dominated, yet may be in or near a state of virial equilibrium. Meanwhile, the majority of the Herschel-identified dense cores appear to be not bound by their own gravity and instead confined by external pressure. CCS (20 - 10) and HC5N (9-8) emission from the region reveal broader line widths and centroid velocity offsets when compared to the NH3 (1, 1) emission in some cases, likely due to these carbon-based molecules tracing the turbulent outer layers of the dense cores.

Time Evolution of the Dynamical Variables of a Stochastic System.

ERIC Educational Resources Information Center

de la Pena, L.

1980-01-01

By using the method of moments, it is shown that several important and apparently unrelated theorems describing average properties of stochastic systems are in fact particular cases of a general law; this method is applied to generalize the virial theorem and the fluctuation-dissipation theorem to the time-dependent case. (Author/SK)

Spherical collapse and virialization in f ( T ) gravities

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

Lin, Rui-Hui; Zhai, Xiang-Hua; Li, Xin-Zhou, E-mail: 1000379711@smail.shnu.edu.cn, E-mail: zhaixh@shnu.edu.cn, E-mail: kychz@shnu.edu.cn

2017-03-01

Using the classical top-hat profile, we study the non-linear growth of spherically symmetric density perturbation and structure formation in f ( T ) gravities. In particular, three concrete models, which have been tested against the observation of large-scale evolution and linear perturbation of the universe in the cosmological scenario, are investigated in this framework, covering both minimal and nonminimal coupling cases of f ( T ) gravities. Moreover, we consider the virialization of the overdense region in the models after they detach from the background expanding universe and turn around to collapse. We find that there are constraints in themore » magnitude and occurring epoch of the initial perturbation. The existence of these constraints indicates that a perturbation that is too weak or occurs too late will not be able to stop the expanding of the overdense region. The illustration of the evolution of the perturbation shows that in f ( T ) gravities, the initial perturbation within the constraints can eventually lead to clustering and form structure. The evolution also shows that nonminimal coupling models collapse slower than the minimal coupling one.« less

Rigging dark haloes: why is hierarchical galaxy formation consistent with the inside-out build-up of thin discs?

NASA Astrophysics Data System (ADS)

Pichon, C.; Pogosyan, D.; Kimm, T.; Slyz, A.; Devriendt, J.; Dubois, Y.

2011-12-01

State-of-the-art hydrodynamical simulations show that gas inflow through the virial sphere of dark matter haloes is focused (i.e. has a preferred inflow direction), consistent (i.e. its orientation is steady in time) and amplified (i.e. the amplitude of its advected specific angular momentum increases with time). We explain this to be a consequence of the dynamics of the cosmic web within the neighbourhood of the halo, which produces steady, angular momentum rich, filamentary inflow of cold gas. On large scales, the dynamics within neighbouring patches drives matter out of the surrounding voids, into walls and filaments before it finally gets accreted on to virialized dark matter haloes. As these walls/filaments constitute the boundaries of asymmetric voids, they acquire a net transverse motion, which explains the angular momentum rich nature of the later infall which comes from further away. We conjecture that this large-scale driven consistency explains why cold flows are so efficient at building up high-redshift thin discs inside out.

IN-SYNC. II. Virial Stars from Subvirial Cores—the Velocity Dispersion of Embedded Pre-main-sequence Stars in NGC 1333

NASA Astrophysics Data System (ADS)

Foster, Jonathan B.; Cottaar, Michiel; Covey, Kevin R.; Arce, Héctor G.; Meyer, Michael R.; Nidever, David L.; Stassun, Keivan G.; Tan, Jonathan C.; Chojnowski, S. Drew; da Rio, Nicola; Flaherty, Kevin M.; Rebull, Luisa; Frinchaboy, Peter M.; Majewski, Steven R.; Skrutskie, Michael; Wilson, John C.; Zasowski, Gail

2015-02-01

The initial velocity dispersion of newborn stars is a major unconstrained aspect of star formation theory. Using near-infrared spectra obtained with the APOGEE spectrograph, we show that the velocity dispersion of young (1-2 Myr) stars in NGC 1333 is 0.92 ± 0.12 km s-1 after correcting for measurement uncertainties and the effect of binaries. This velocity dispersion is consistent with the virial velocity of the region and the diffuse gas velocity dispersion, but significantly larger than the velocity dispersion of the dense, star-forming cores, which have a subvirial velocity dispersion of 0.5 km s-1. Since the NGC 1333 cluster is dynamically young and deeply embedded, this measurement provides a strong constraint on the initial velocity dispersion of newly formed stars. We propose that the difference in velocity dispersion between stars and dense cores may be due to the influence of a 70 μG magnetic field acting on the dense cores or be the signature of a cluster with initial substructure undergoing global collapse.

Epoch of Reionization : An Investigation of the Semi-Analytic 21CMMC Code

NASA Astrophysics Data System (ADS)

Miller, Michelle

2018-01-01

After the Big Bang the universe was filled with neutral hydrogen that began to cool and collapse into the first structures. These first stars and galaxies began to emit radiation that eventually ionized all of the neutral hydrogen in the universe. 21CMMC is a semi-numerical code that takes simulated boxes of this ionized universe from another code called 21cmFAST. Mock measurements are taken from the simulated boxes in 21cmFAST. Those measurements are thrown into 21CMMC and help us determine three major parameters of this simulated universe: virial temperature, mean free path, and ionization efficiency. My project tests the robustness of 21CMMC on universe simulations other than 21cmFAST to see whether 21CMMC can properly reconstruct early universe parameters given a mock “measurement” in the form of power spectra. We determine that while two of the three EoR parameters (Virial Temperature and Efficiency) have some reconstructability, the mean free path parameter in the code is the least robust. This requires development of the 21CMMC code.

A Full Virial Analysis of the Prestellar Cores in the Ophiuchus Molecular Cloud

NASA Astrophysics Data System (ADS)

Pattle, Kate; Ward-Thompson, Derek

We use SCUBA-2, HARP C18O J= 3 -> 2, Herschel and IRAM N2H+ J= 1 -> 0 observations of the Ophiuchus molecular cloud to identify and characterise the properties of the starless cores in the region. The SCUBA-2, HARP and Herschel data were taken as part of the JCMT and Herschel Gould Belt Surveys. We determine masses and temperatures and perform a full virial analysis on our cores, and find that our cores are all either bound or virialised, with gravitational energy and external pressure energy on average of similar importance in confining the cores. There is wide variation from region to region, with cores in the region influenced by B stars (Oph A) being substantially gravitationally bound, and cores in the most quiescent region (Oph C) being pressure-confined. We observe dissipation of turbulence in all our cores, and find that this dissipation is more effective in regions which do not contain outflow-driving protostars. Full details of this analysis are presented by Pattle et al. (2015).

Divergence of activity expansions: Is it actually a problem?

NASA Astrophysics Data System (ADS)

Ushcats, M. V.; Bulavin, L. A.; Sysoev, V. M.; Ushcats, S. Yu.

2017-12-01

For realistic interaction models, which include both molecular attraction and repulsion (e.g., Lennard-Jones, modified Lennard-Jones, Morse, and square-well potentials), the asymptotic behavior of the virial expansions for pressure and density in powers of activity has been studied taking power terms of high orders into account on the basis of the known finite-order irreducible integrals as well as the recent approximations of infinite irreducible series. Even in the divergence region (at subcritical temperatures), this behavior stays thermodynamically adequate (in contrast to the behavior of the virial equation of state with the same set of irreducible integrals) and corresponds to the beginning of the first-order phase transition: the divergence yields the jump (discontinuity) in density at constant pressure and chemical potential. In general, it provides a statistical explanation of the condensation phenomenon, but for liquid or solid states, the physically proper description (which can turn the infinite discontinuity into a finite jump of density) still needs further study of high-order cluster integrals and, especially, their real dependence on the system volume (density).

RESOLVED GIANT MOLECULAR CLOUDS IN NEARBY SPIRAL GALAXIES: INSIGHTS FROM THE CANON CO (1-0) SURVEY

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

Donovan Meyer, Jennifer; Koda, Jin; Mooney, Thomas

We resolve 182 individual giant molecular clouds (GMCs) larger than 2.5 Multiplication-Sign 10{sup 5} M{sub Sun} in the inner disks of 5 large nearby spiral galaxies (NGC 2403, NGC 3031, NGC 4736, NGC 4826, and NGC 6946) to create the largest such sample of extragalactic GMCs within galaxies analogous to the Milky Way. Using a conservatively chosen sample of GMCs most likely to adhere to the virial assumption, we measure cloud sizes, velocity dispersions, and {sup 12}CO (J = 1-0) luminosities and calculate cloud virial masses. The average conversion factor from CO flux to H{sub 2} mass (or X{sub CO})more » for each galaxy is 1-2 Multiplication-Sign 10{sup 20} cm{sup -2} (K km s{sup -1}){sup -1}, all within a factor of two of the Milky Way disk value ({approx}2 Multiplication-Sign 10{sup 20} cm{sup -2} (K km s{sup -1}){sup -1}). We find GMCs to be generally consistent within our errors between the galaxies and with Milky Way disk GMCs; the intrinsic scatter between clouds is of order a factor of two. Consistent with previous studies in the Local Group, we find a linear relationship between cloud virial mass and CO luminosity, supporting the assumption that the clouds in this GMC sample are gravitationally bound. We do not detect a significant population of GMCs with elevated velocity dispersions for their sizes, as has been detected in the Galactic center. Though the range of metallicities probed in this study is narrow, the average conversion factors of these galaxies will serve to anchor the high metallicity end of metallicity-X{sub CO} trends measured using conversion factors in resolved clouds; this has been previously possible primarily with Milky Way measurements.« less

Optical-to-virial velocity ratios of local disc galaxies from combined kinematics and galaxy-galaxy lensing

NASA Astrophysics Data System (ADS)

Reyes, R.; Mandelbaum, R.; Gunn, J. E.; Nakajima, R.; Seljak, U.; Hirata, C. M.

2012-10-01

In this paper, we measure the optical-to-virial velocity ratios Vopt/V200c of disc galaxies in the Sloan Digital Sky Survey (SDSS) at a mean redshift of = 0.07 and with stellar masses 109 < M* < 1011 M⊙. Vopt/V200c, the ratio of the circular velocity measured at the optical radius of the disc (˜10 kpc) to that at the virial radius of the dark matter halo (˜150 kpc), is a powerful observational constraint on disc galaxy formation. It links galaxies to their dark matter haloes dynamically and constrains the total mass profile of disc galaxies over an order of magnitude in length scale. For this measurement, we combine Vopt derived from the Tully-Fisher relation (TFR) from Reyes et al. with V200c derived from halo masses measured with galaxy-galaxy lensing. In anticipation of this combination, we use similarly selected galaxy samples for both the TFR and lensing analysis. For three M* bins with lensing-weighted mean stellar masses of 0.6, 2.7 and 6.5 × 1010 M⊙, we find halo-to-stellar mass ratios M200c/M* = 41, 23 and 26, with 1σ statistical uncertainties of around 0.1 dex, and Vopt/V200c = 1.27 ± 0.08, 1.39 ± 0.06 and 1.27 ± 0.08 (1σ), respectively. Our results suggest that the dark matter and baryonic contributions to the mass within the optical radius are comparable, if the dark matter halo profile has not been significantly modified by baryons. The results obtained in this work will serve as inputs to and constraints on disc galaxy formation models, which will be explored in future work. Finally, we note that this paper presents a new and improved galaxy shape catalogue for weak lensing that covers the full SDSS Data Release 7 footprint.

REVERBERATION AND PHOTOIONIZATION ESTIMATES OF THE BROAD-LINE REGION RADIUS IN LOW-z QUASARS

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

Negrete, C. Alenka; Dultzin, Deborah; Marziani, Paola

2013-07-01

Black hole mass estimation in quasars, especially at high redshift, involves the use of single-epoch spectra with signal-to-noise ratio and resolution that permit accurate measurement of the width of a broad line assumed to be a reliable virial estimator. Coupled with an estimate of the radius of the broad-line region (BLR) this yields the black hole mass M{sub BH}. The radius of the BLR may be inferred from an extrapolation of the correlation between source luminosity and reverberation-derived r{sub BLR} measures (the so-called Kaspi relation involving about 60 low-z sources). We are exploring a different method for estimating r{sub BLR}more » directly from inferred physical conditions in the BLR of each source. We report here on a comparison of r{sub BLR} estimates that come from our method and from reverberation mapping. Our ''photoionization'' method employs diagnostic line intensity ratios in the rest-frame range 1400-2000 A (Al III {lambda}1860/Si III] {lambda}1892, C IV {lambda}1549/Al III {lambda}1860) that enable derivation of the product of density and ionization parameter with the BLR distance derived from the definition of the ionization parameter. We find good agreement between our estimates of the density, ionization parameter, and r{sub BLR} and those from reverberation mapping. We suggest empirical corrections to improve the agreement between individual photoionization-derived r{sub BLR} values and those obtained from reverberation mapping. The results in this paper can be exploited to estimate M{sub BH} for large samples of high-z quasars using an appropriate virial broadening estimator. We show that the width of the UV intermediate emission lines are consistent with the width of H{beta}, thereby providing a reliable virial broadening estimator that can be measured in large samples of high-z quasars.« less

UV TO FAR-IR CATALOG OF A GALAXY SAMPLE IN NEARBY CLUSTERS: SPECTRAL ENERGY DISTRIBUTIONS AND ENVIRONMENTAL TRENDS

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

Hernandez-Fernandez, Jonathan D.; Iglesias-Paramo, J.; Vilchez, J. M., E-mail: jonatan@iaa.es

2012-03-01

In this paper, we present a sample of cluster galaxies devoted to study the environmental influence on the star formation activity. This sample of galaxies inhabits in clusters showing a rich variety in their characteristics and have been observed by the SDSS-DR6 down to M{sub B} {approx} -18, and by the Galaxy Evolution Explorer AIS throughout sky regions corresponding to several megaparsecs. We assign the broadband and emission-line fluxes from ultraviolet to far-infrared to each galaxy performing an accurate spectral energy distribution for spectral fitting analysis. The clusters follow the general X-ray luminosity versus velocity dispersion trend of L{sub X}more » {proportional_to} {sigma}{sup 4.4}{sub c}. The analysis of the distributions of galaxy density counting up to the 5th nearest neighbor {Sigma}{sub 5} shows: (1) the virial regions and the cluster outskirts share a common range in the high density part of the distribution. This can be attributed to the presence of massive galaxy structures in the surroundings of virial regions. (2) The virial regions of massive clusters ({sigma}{sub c} > 550 km s{sup -1}) present a {Sigma}{sub 5} distribution statistically distinguishable ({approx}96%) from the corresponding distribution of low-mass clusters ({sigma}{sub c} < 550 km s{sup -1}). Both massive and low-mass clusters follow a similar density-radius trend, but the low-mass clusters avoid the high density extreme. We illustrate, with ABELL 1185, the environmental trends of galaxy populations. Maps of sky projected galaxy density show how low-luminosity star-forming galaxies appear distributed along more spread structures than their giant counterparts, whereas low-luminosity passive galaxies avoid the low-density environment. Giant passive and star-forming galaxies share rather similar sky regions with passive galaxies exhibiting more concentrated distributions.« less

Rapid mass segregation in small stellar clusters

NASA Astrophysics Data System (ADS)

Spera, Mario; Capuzzo-Dolcetta, Roberto

2017-12-01

In this paper we focus our attention on small-to-intermediate N-body systems that are, initially, distributed uniformly in space and dynamically `cool' (virial ratios Q=2T/|Ω| below ˜0.3). In this work, we study the mass segregation that emerges after the initial violent dynamical evolution. At this scope, we ran a set of high precision N-body simulations of isolated clusters by means of HiGPUs, our direct summation N-body code. After the collapse, the system shows a clear mass segregation. This (quick) mass segregation occurs in two phases: the first shows up in clumps originated by sub-fragmentation before the deep overall collapse; this segregation is partly erased during the deep collapse to re-emerge, abruptly, during the second phase, that follows the first bounce of the system. In this second stage, the proper clock to measure the rate of segregation is the dynamical time after virialization, which (for cold and cool systems) may be significantly different from the crossing time evaluated from initial conditions. This result is obtained for isolated clusters composed of stars of two different masses (in the ratio mh/ml=2), at varying their number ratio, and is confirmed also in presence of a massive central object (simulating a black hole of stellar size). Actually, in stellar systems starting their dynamical evolution from cool conditions, the fast mass segregation adds to the following, slow, secular segregation which is collisionally induced. The violent mass segregation is an effect persistent over the whole range of N (128 ≤ N ≤1,024) investigated, and is an interesting feature on the astronomical-observational side, too. The semi-steady state reached after virialization corresponds to a mass segregated distribution function rather than that of equipartition of kinetic energy per unit mass as it should result from violent relaxation.

A Stellar Mass Threshold for Quenching of Field Galaxies

NASA Astrophysics Data System (ADS)

Geha, M.; Blanton, M. R.; Yan, R.; Tinker, J. L.

2012-09-01

We demonstrate that dwarf galaxies (107 < M stellar < 109 M ⊙, -12 > Mr > -18) with no active star formation are extremely rare (<0.06%) in the field. Our sample is based on the NASA-Sloan Atlas which is a reanalysis of the Sloan Digital Sky Survey Data Release 8. We examine the relative number of quenched versus star-forming dwarf galaxies, defining quenched galaxies as having no Hα emission (EWHα < 2 Å) and a strong 4000 Å break. The fraction of quenched dwarf galaxies decreases rapidly with increasing distance from a massive host, leveling off for distances beyond 1.5 Mpc. We define galaxies beyond 1.5 Mpc of a massive host galaxy to be in the field. We demonstrate that there is a stellar mass threshold of M stellar < 1.0 × 109 M ⊙ below which quenched galaxies do not exist in the field. Below this threshold, we find that none of the 2951 field dwarf galaxies are quenched; all field dwarf galaxies show evidence for recent star formation. Correcting for volume effects, this corresponds to a 1σ upper limit on the quenched fraction of 0.06%. In more dense environments, quenched galaxies account for 23% of the dwarf population over the same stellar mass range. The majority of quenched dwarf galaxies (often classified as dwarf elliptical galaxies) are within 2 virial radii of a massive galaxy, and only a few percent of quenched dwarf galaxies exist beyond 4 virial radii. Thus, for galaxies with stellar mass less than 1.0 × 109 M ⊙, ending star formation requires the presence of a more massive neighbor, providing a stringent constraint on models of star formation feedback.

Reverberation Mapping of the Kepler-Field AGN KA1858+4850

NASA Technical Reports Server (NTRS)

Pei, Liuyi; Barth, Aaron J.; Aldering, Greg S.; Briley, Michael M.; Carroll, Carla J.; Carson, Daniel J.; Cenko, S., Bradley; Clubb, Kelsey I.; Cohen, Daniel P.; Cucchiara, Antonino;

Molecular Cloud Structures and Massive Star Formation in N159

NASA Astrophysics Data System (ADS)

Nayak, O.; Meixner, M.; Fukui, Y.; Tachihara, K.; Onishi, T.; Saigo, K.; Tokuda, K.; Harada, R.

2018-02-01

The N159 star-forming region is one of the most massive giant molecular clouds (GMCs) in the Large Magellanic Cloud (LMC). We show the 12CO, 13CO, CS molecular gas lines observed with ALMA in N159 west (N159W) and N159 east (N159E). We relate the structure of the gas clumps to the properties of 24 massive young stellar objects (YSOs) that include 10 newly identified YSOs based on our search. We use dendrogram analysis to identify properties of the molecular clumps, such as flux, mass, linewidth, size, and virial parameter. We relate the YSO properties to the molecular gas properties. We find that the CS gas clumps have a steeper size–linewidth relation than the 12CO or 13CO gas clumps. This larger slope could potentially occur if the CS gas is tracing shocks. The virial parameters of the 13CO gas clumps in N159W and N159E are low (<1). The threshold for massive star formation in N159W is 501 M ⊙ pc‑2, and the threshold for massive star formation in N159E is 794 M ⊙ pc‑2. We find that 13CO is more photodissociated in N159E than N159W. The most massive YSO in N159E has cleared out a molecular gas hole in its vicinity. All the massive YSO candidates in N159E have a more evolved spectral energy distribution type in comparison to the YSO candidates in N159W. These differences lead us to conclude that the giant molecular cloud complex in N159E is more evolved than the giant molecular cloud complex in N159W.

Reverberation Mapping of the KEPLER Field AGN KA1858+4850

NASA Astrophysics Data System (ADS)

Pei, Liuyi; Barth, Aaron J.; Aldering, Greg S.; Briley, Michael M.; Carroll, Carla J.; Carson, Daniel J.; Cenko, S. Bradley; Clubb, Kelsey I.; Cohen, Daniel P.; Cucchiara, Antonino; Desjardins, Tyler D.; Edelson, Rick; Fang, Jerome J.; Fedrow, Joseph M.; Filippenko, Alexei V.; Fox, Ori D.; Furniss, Amy; Gates, Elinor L.; Gregg, Michael; Gustafson, Scott; Horst, J. Chuck; Joner, Michael D.; Kelly, Patrick L.; Lacy, Mark; Laney, C. David; Leonard, Douglas C.; Li, Weidong; Malkan, Matthew A.; Margon, Bruce; Neeleman, Marcel; Nguyen, My L.; Prochaska, J. Xavier; Ross, Nathaniel R.; Sand, David J.; Searcy, Kinchen J.; Shivvers, Isaac S.; Silverman, Jeffrey M.; Smith, Graeme H.; Suzuki, Nao; Smith, Krista Lynne; Tytler, David; Werk, Jessica K.; Worseck, Gábor

2014-11-01

KA1858+4850 is a narrow-line Seyfert 1 galaxy at redshift 0.078 and is among the brightest active galaxies monitored by the Kepler mission. We have carried out a reverberation mapping campaign designed to measure the broad-line region size and estimate the mass of the black hole in this galaxy. We obtained 74 epochs of spectroscopic data using the Kast Spectrograph at the Lick 3 m telescope from 2012 February to November, and obtained complementary V-band images from five other ground-based telescopes. We measured the Hβ light curve lag with respect to the V-band continuum light curve using both cross-correlation techniques (CCF) and continuum light curve variability modeling with the JAVELIN method and found rest-frame lags of τ CCF = 13.53+2.03-2.32 days and τ JAVELIN = 13.15+1.08-1.00 days. The Hβ rms line profile has a width of σline = 770 ± 49 km s-1. Combining these two results and assuming a virial scale factor of f = 5.13, we obtained a virial estimate of M{BH} = 8.06+1.59-1.72 × 106 {M}⊙ for the mass of the central black hole and an Eddington ratio of L/L Edd ≈ 0.2. We also obtained consistent but slightly shorter emission-line lags with respect to the Kepler light curve. Thanks to the Kepler mission, the light curve of KA1858+4850 has among the highest cadences and signal-to-noise ratios ever measured for an active galactic nucleus; thus, our black hole mass measurement will serve as a reference point for relations between black hole mass and continuum variability characteristics in active galactic nuclei.

The global dark halo structure of the Andromeda galaxy

NASA Astrophysics Data System (ADS)

Hayashi, Kohei; Chiba, Masashi

2014-01-01

We set new limits on the global shape of the dark halo in the Andromeda galaxy based on axisymmetric mass models constructed by Hayashi & Chiba (2012). This is motivated by the fact that CDM models predict non-spherical virialized dark halos, which reflect the process of mass assembly in the galactic scale. Based on the application of our models to latest kinematical data of globular clusters and dwarf spheroidal galaxies in the Andromeda halo, we find that the most plausible cases for Andromeda yield not a spherical but a prolate shape for its dark halo. We also find that the prolate dark halo is consistent with theoretical predictions in which the satellites are distributed anisotropically and preferentially located along major axes of their galactic host halos. It is a reflection of the intimate connection between galactic dark matter halos and the cosmic web.

A new variant of a scaling hypothesis and a fundamental equation of state based on it

NASA Astrophysics Data System (ADS)

Kudryavtseva, I. V.; Rykov, V. A.; Rykov, S. V.; Ustyuzhanin, E. E.

2018-01-01

This paper deals with a fundamental equation of state (FEOS) for substances. We have suggested a new method. It allows constructing FEOS that is based on the scaling theory of critical phenomena and describes thermodynamic properties related to liquid and gas phases of a substance in a wide range of the pressures and temperatures. In the framework of the methodological approach, we have provided: (i) a transition of FEOS in a virial equation of state in the low density region; (ii) a transition of FEOS in a Widom equation of state in the critical region. The method has been tested on the example of FEOS of R218. The area of applicability of FEOS is 0 < ρ/ρ c < 3.2 in the density and 133 < T < 440 K in the temperature. We have compared FEOS with some equations of state and discussed the results.

An Equation of State for the Thermodynamic Properties of Cyclohexane

NASA Astrophysics Data System (ADS)

Zhou, Yong; Liu, Jun; Penoncello, Steven G.; Lemmon, Eric W.

2014-12-01

An equation of state for cyclohexane has been developed using the Helmholtz energy as the fundamental property with independent variables of density and temperature. Multi-property fitting technology was used to fit the equation of state to data for pρT, heat capacities, sound speeds, virial coefficients, vapor pressures, and saturated densities. The equation of state was developed to conform to the Maxwell criteria for two-phase vapor-liquid equilibrium states, and is valid from the triple-point temperature to 700 K, with pressures up to 250 MPa and densities up to 10.3 mol dm-3. In general, the uncertainties (k = 2, indicating a level of confidence of 95%) in density for the equation of state are 0.1% (liquid and vapor) up to 500 K, and 0.2% above 500 K, with higher uncertainties within the critical region. Between 283 and 473 K with pressures lower than 30 MPa, the uncertainty is as low as 0.03% in density in the liquid phase. The uncertainties in the speed of sound are 0.2% between 283 and 323 K in the liquid, and 1% elsewhere. Other uncertainties are 0.05% in vapor pressure and 2% in heat capacities. The behavior of the equation of state is reasonable within the region of validity and at higher and lower temperatures and pressures. A detailed analysis has been performed in this article.

Role of Anisotropic Interactions for Proteins and Patchy Nanoparticles

PubMed Central

2015-01-01

Protein–protein interactions are inherently anisotropic to some degree, with orientation-dependent interactions between repulsive and attractive or complementary regions or “patches” on adjacent proteins. In some cases it has been suggested that such patch–patch interactions dominate the thermodynamics of dilute protein solutions, as captured by the osmotic second virial coefficient (B22), but delineating when this will or will not be the case remains an open question. A series of simplified but exactly solvable models are first used to illustrate that a delicate balance exists between the strength of attractive patch–patch interactions and the patch size, and that repulsive patch–patch interactions contribute significantly to B22 for only those conditions where the repulsions are long-ranged. Finally, B22 is reformulated, without approximations, in terms of the density of states for a given interaction energy and particle–particle distance. Doing so illustrates the inherent balance of entropic and energetic contributions to B22. It highlights that simply having strong patch–patch interactions will only cause anisotropic interactions to dominate B22 solution properties if the unavoidable entropic penalties are overcome, which cannot occur if patches are too small. The results also indicate that the temperature dependence of B22 may be a simple experimental means to assess whether a small number of strongly attractive configurations dominate the dilute solution behavior. PMID:25302767

A Hilly path through the thermodynamics and statistical mechanics of protein solutions.

PubMed

Wills, Peter R

2016-12-01

The opus of Don Winzor in the fields of physical and analytical biochemistry is a major component of that certain antipodean approach to this broad area of research that blossomed in the second half of the twentieth century. The need to formulate problems in terms of thermodynamic nonideality posed the challenge of describing a clear route from molecular interactions to the parameters that biochemists routinely measure. Mapping out this route required delving into the statistical mechanics of solutions of macromolecules, and at every turn mathematically complex, rigorous, general results that had previously been derived previously, often by Terrell Hill, came to the fore. Central to this work were the definition of the "thermodynamic activity", the pivotal position of the polynomial expansion of the osmotic pressure in terms of molar concentration and the relationship of virial coefficients to details of the forces between limited-size groups of interacting molecules. All of this was richly exploited in the task of taking account of excluded volume and electrostatic interactions, especially in the use of sedimentation equilibrium to determine values of constants for molecular association reactions. Such an approach has proved relevant to the study of molecular interactions generally, even those between the main macromolecular solute and components of the solvent, by using techniques such as exclusion and affinity chromatography as well as light scattering.

Multi-Conformation Monte Carlo: A Method for Introducing Flexibility in Efficient Simulations of Many-Protein Systems.

PubMed

Prytkova, Vera; Heyden, Matthias; Khago, Domarin; Freites, J Alfredo; Butts, Carter T; Martin, Rachel W; Tobias, Douglas J

2016-08-25

We present a novel multi-conformation Monte Carlo simulation method that enables the modeling of protein-protein interactions and aggregation in crowded protein solutions. This approach is relevant to a molecular-scale description of realistic biological environments, including the cytoplasm and the extracellular matrix, which are characterized by high concentrations of biomolecular solutes (e.g., 300-400 mg/mL for proteins and nucleic acids in the cytoplasm of Escherichia coli). Simulation of such environments necessitates the inclusion of a large number of protein molecules. Therefore, computationally inexpensive methods, such as rigid-body Brownian dynamics (BD) or Monte Carlo simulations, can be particularly useful. However, as we demonstrate herein, the rigid-body representation typically employed in simulations of many-protein systems gives rise to certain artifacts in protein-protein interactions. Our approach allows us to incorporate molecular flexibility in Monte Carlo simulations at low computational cost, thereby eliminating ambiguities arising from structure selection in rigid-body simulations. We benchmark and validate the methodology using simulations of hen egg white lysozyme in solution, a well-studied system for which extensive experimental data, including osmotic second virial coefficients, small-angle scattering structure factors, and multiple structures determined by X-ray and neutron crystallography and solution NMR, as well as rigid-body BD simulation results, are available for comparison.

Improved Measurement of B(sub 22) of Macromolecules in a Flow Cell

NASA Technical Reports Server (NTRS)

Wilson, Wilbur; Fanguy, Joseph; Holman, Steven; Guo, Bin

2008-01-01

An improved apparatus has been invented for use in determining the osmotic second virial coefficient of macromolecules in solution. In a typical intended application, the macromolecules would be, more specifically, protein molecules, and the protein solution would be pumped through a flow cell to investigate the physical and chemical conditions that affect crystallization of the protein in question. Some background information is prerequisite to a meaningful description of the novel aspects of this apparatus. A method of determining B22 from simultaneous measurements of the static transmittance (taken as an indication of concentration) and static scattering of light from the same location in a flowing protein solution was published in 2004. The apparatus used to implement the method at that time included a dual-detector flow cell, which had two drawbacks: a) The amount of protein required for analysis of each solution condition was of the order of a milligram - far too large a quantity for a high-throughput analysis system, for which microgram or even nanogram quantities of protein per analysis are desirable. b) The design of flow cell was such that two light sources were used to probe different regions of the flowing solution. Consequently, the apparatus did not afford simultaneous measurements at the same location in the solution and, hence, did not guarantee an accurate determination of B22.

Polymer chain collapse induced by many-body dipole correlations.

PubMed

Budkov, Yu A; Kalikin, N N; Kolesnikov, A L

2017-04-01

We present a simple analytical theory of a flexible polymer chain dissolved in a good solvent, carrying permanent freely oriented dipoles on the monomers. We take into account the dipole correlations within the random phase approximation (RPA), as well as a dielectric heterogeneity in the internal polymer volume relative to the bulk solution. We demonstrate that the dipole correlations of monomers can be taken into account as pairwise ones only when the polymer chain is in a coil conformation. In this case the dipole correlations manifest themselves through the Keesom interactions of the permanent dipoles. On the other hand, the dielectric heterogeneity effect (dielectric mismatch effect) leads to the effective interaction between the monomers of the polymeric coil. Both of these effects can be taken into account by renormalizing the second virial coefficient of the monomer-monomer volume interactions. We establish that in the case when the solvent dielectric permittivity exceeds the dielectric permittivity of the polymeric material, the dielectric mismatch effect competes with the dipole attractive interactions, leading to polymer coil expansion. In the opposite case, both the dielectric mismatch effect and the dipole attractive interaction lead to the polymer coil collapse. We analyse the coil-globule transition caused by the dipole correlations of monomers within the many-body theory. We demonstrate that accounting for the dipole correlations higher than the pairwise ones smooths this pure electrostatics driven coil-globule transition of the polymer chain.

Spectroscopic determination of the intermolecular potential energy surface for Ar-NH3

NASA Astrophysics Data System (ADS)

Schmuttenmaer, C. A.; Cohen, R. C.; Saykally, R. J.

1994-07-01

The three-dimensional intermolecular potential energy surface (IPS) for Ar-NH3 has been determined from a least-squares fit to 61 far infrared and microwave vibration-rotation-tunneling (VRT) measurements and to temperature-dependent second virial coefficients. The three intermolecular coordinates (R,θ,φ) are treated without invoking any approximations regarding their separability, and the NH3 inversion-tunneling motion is included adiabatically. A surface with 13 variable parameters has been optimized to accurately reproduce the spectroscopic observables, using the collocation method to treat the coupled multidimensional dynamics within a scattering formalism. Anisotropy in the IPS is found to significantly mix the free rotor basis functions. The 149.6 cm-1 global minimum on this surface occurs with the NH3 symmetry axis nearly perpendicular to the van der Waals bond axis (θ=96.6°), at a center-of-mass separation of 3.57 Å, and with the Ar atom midway between two of the NH3 hydrogen atoms (φ=60°). The position of the global minimum is very different from the center-of-mass distance extracted from microwave spectroscopic studies. Long-range (R≳3.8 Å) attractive interactions are greatest when either a N-H bond or the NH3 lone pair is directed toward the argon. Comparisons with ab initio surfaces for this molecule as well as the experimentally determined IPS for Ar-H2O are presented.

Protein–Protein Interactions in Dilute to Concentrated Solutions: α-Chymotrypsinogen in Acidic Conditions

PubMed Central

2015-01-01

Protein–protein interactions were investigated for α-chymotrypsinogen by static and dynamic light scattering (SLS and DLS, respectively), as well as small-angle neutron scattering (SANS), as a function of protein and salt concentration at acidic conditions. Net protein–protein interactions were probed via the Kirkwood–Buff integral G22 and the static structure factor S(q) from SLS and SANS data. G22 was obtained by regressing the Rayleigh ratio versus protein concentration with a local Taylor series approach, which does not require one to assume the underlying form or nature of intermolecular interactions. In addition, G22 and S(q) were further analyzed by traditional methods involving fits to effective interaction potentials. Although the fitted model parameters were not always physically realistic, the numerical values for G22 and S(q → 0) were in good agreement from SLS and SANS as a function of protein concentration. In the dilute regime, fitted G22 values agreed with those obtained via the osmotic second virial coefficient B22 and showed that electrostatic interactions are the dominant contribution for colloidal interactions in α-chymotrypsinogen solutions. However, as protein concentration increases, the strength of protein–protein interactions decreases, with a more pronounced decrease at low salt concentrations. The results are consistent with an effective “crowding” or excluded volume contribution to G22 due to the long-ranged electrostatic repulsions that are prominent even at the moderate range of protein concentrations used here (<40 g/L). These apparent crowding effects were confirmed and quantified by assessing the hydrodynamic factor H(q → 0), which is obtained by combining measurements of the collective diffusion coefficient from DLS data with measurements of S(q → 0). H(q → 0) was significantly less than that for a corresponding hard-sphere system and showed that hydrodynamic nonidealities can lead to qualitatively incorrect conclusions regarding B22, G22, and static protein–protein interactions if one uses only DLS to assess protein interactions. PMID:24810917

State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas

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

Jäger, Benjamin, E-mail: benjamin.jaeger@uni-rostock.de; Hellmann, Robert, E-mail: robert.hellmann@uni-rostock.de; Bich, Eckard

2016-03-21

A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only atmore » a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.« less

State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.

PubMed

Jäger, Benjamin; Hellmann, Robert; Bich, Eckard; Vogel, Eckhard

2016-03-21

A new reference krypton-krypton interatomic potential energy curve was developed by means of quantum-chemical ab initio calculations for 36 interatomic separations. Highly accurate values for the interaction energies at the complete basis set limit were obtained using the coupled-cluster method with single, double, and perturbative triple excitations as well as t-aug-cc-pV5Z and t-aug-cc-pV6Z basis sets including mid-bond functions, with the 6Z basis set being newly constructed for this study. Higher orders of coupled-cluster terms were considered in a successive scheme up to full quadruple excitations. Core-core and core-valence correlation effects were included. Furthermore, relativistic effects were studied not only at a scalar relativistic level using second-order direct perturbation theory, but also utilizing full four-component and Gaunt-effect computations. An analytical pair potential function was fitted to the interaction energies, which is characterized by a depth of 200.88 K with an estimated standard uncertainty of 0.51 K. Thermophysical properties of low-density krypton were calculated for temperatures up to 5000 K. Second and third virial coefficients were obtained from statistical thermodynamics. Viscosity and thermal conductivity as well as the self-diffusion coefficient were computed using the kinetic theory of gases. The theoretical results are compared with experimental data and with results for other pair potential functions from the literature, especially with those calculated from the recently developed ab initio potential of Waldrop et al. [J. Chem. Phys. 142, 204307 (2015)]. Highly accurate experimental viscosity data indicate that both the present ab initio pair potential and the one of Waldrop et al. can be regarded as reference potentials, even though the quantum-chemical methods and basis sets differ. However, the uncertainties of the present potential and of the derived properties are estimated to be considerably lower.

Mass calibration of galaxy clusters at redshift 0.1–1.0 using weak lensing in the Sloan Digital Sky Survey Stripe 82 co-add

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

Wiesner, Matthew P.; Lin, Huan; Soares-Santos, Marcelle

We present galaxy cluster mass–richness relations found in the Sloan Digital Sky Survey Stripe 82 co-add using clusters found using a Voronoi tessellation cluster finder. These relations were found using stacked weak lensing shear observed in a large sample of galaxy clusters. These mass–richness relations are presented for four redshift bins, 0.1 < z ≤ 0.4, 0.4 < z ≤ 0.7, 0.7 < z ≤ 1.0 and 0.1 < z ≤ 1.0. We describe the sample of galaxy clusters and explain how these clusters were found using a Voronoi tessellation cluster finder. We fit a Navarro-Frenk-White profile to the stackedmore » weak lensing shear signal in redshift and richness bins in order to measure virial mass (M 200). We describe several effects that can bias weak lensing measurements, including photometric redshift bias, the effect of the central BCG, halo miscentering, photometric redshift uncertainty and foreground galaxy contamination. We present mass–richness relations using richness measure N VT with each of these effects considered separately as well as considered altogether. We also examine redshift evolution of the mass–richness relation. As a result, we present measurements of the mass coefficient (M 200|20) and the power-law slope (α) for power-law fits to the mass and richness values in each of the redshift bins. We find values of the mass coefficient of 8.49 ± 0.526, 14.1 ± 1.78, 30.2 ± 8.74 and 9.23 ± 0.525 × 10 13 h –1 M ⊙ for each of the four redshift bins, respectively. As a result, we find values of the power-law slope of 0.905 ± 0.0585, 0.948 ± 0.100, 1.33 ± 0.260 and 0.883 ± 0.0500, respectively.« less

Mass calibration of galaxy clusters at redshift 0.1–1.0 using weak lensing in the Sloan Digital Sky Survey Stripe 82 co-add

DOE PAGES

Wiesner, Matthew P.; Lin, Huan; Soares-Santos, Marcelle

2015-07-08

We present galaxy cluster mass–richness relations found in the Sloan Digital Sky Survey Stripe 82 co-add using clusters found using a Voronoi tessellation cluster finder. These relations were found using stacked weak lensing shear observed in a large sample of galaxy clusters. These mass–richness relations are presented for four redshift bins, 0.1 < z ≤ 0.4, 0.4 < z ≤ 0.7, 0.7 < z ≤ 1.0 and 0.1 < z ≤ 1.0. We describe the sample of galaxy clusters and explain how these clusters were found using a Voronoi tessellation cluster finder. We fit a Navarro-Frenk-White profile to the stackedmore » weak lensing shear signal in redshift and richness bins in order to measure virial mass (M 200). We describe several effects that can bias weak lensing measurements, including photometric redshift bias, the effect of the central BCG, halo miscentering, photometric redshift uncertainty and foreground galaxy contamination. We present mass–richness relations using richness measure N VT with each of these effects considered separately as well as considered altogether. We also examine redshift evolution of the mass–richness relation. As a result, we present measurements of the mass coefficient (M 200|20) and the power-law slope (α) for power-law fits to the mass and richness values in each of the redshift bins. We find values of the mass coefficient of 8.49 ± 0.526, 14.1 ± 1.78, 30.2 ± 8.74 and 9.23 ± 0.525 × 10 13 h –1 M ⊙ for each of the four redshift bins, respectively. As a result, we find values of the power-law slope of 0.905 ± 0.0585, 0.948 ± 0.100, 1.33 ± 0.260 and 0.883 ± 0.0500, respectively.« less

Simple One-Dimensional Quantum-Mechanical Model for a Particle Attached to a Surface

ERIC Educational Resources Information Center

Fernandez, Francisco M.

2010-01-01

We present a simple one-dimensional quantum-mechanical model for a particle attached to a surface. It leads to the Schrodinger equation for a harmonic oscillator bounded on one side that we solve in terms of Weber functions and discuss the behaviour of the eigenvalues and eigenfunctions. We derive the virial theorem and other exact relationships…

STELLAR VELOCITY DISPERSION MEASUREMENTS IN HIGH-LUMINOSITY QUASAR HOSTS AND IMPLICATIONS FOR THE AGN BLACK HOLE MASS SCALE

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

Grier, C. J.; Martini, P.; Peterson, B. M.

We present new stellar velocity dispersion measurements for four luminous quasars with the Near-Infrared Integral Field Spectrometer instrument and the ALTAIR laser guide star adaptive optics system on the Gemini North 8 m telescope. Stellar velocity dispersion measurements and measurements of the supermassive black hole (BH) masses in luminous quasars are necessary to investigate the coevolution of BHs and galaxies, trace the details of accretion, and probe the nature of feedback. We find that higher-luminosity quasars with higher-mass BHs are not offset with respect to the M{sub BH}-{sigma}{sub *} relation exhibited by lower-luminosity active galactic nuclei (AGNs) with lower-mass BHs,more » nor do we see correlations with galaxy morphology. As part of this analysis, we have recalculated the virial products for the entire sample of reverberation-mapped AGNs and used these data to redetermine the mean virial factor (f) that places the reverberation data on the quiescent M{sub BH}-{sigma}{sub *} relation. With our updated measurements and new additions to the AGN sample, we obtain (f) = 4.31 {+-} 1.05, which is slightly lower than, but consistent with, most previous determinations.« less

Hydrodynamical simulations of coupled and uncoupled quintessence models - II. Galaxy clusters

NASA Astrophysics Data System (ADS)

Carlesi, Edoardo; Knebe, Alexander; Lewis, Geraint F.; Yepes, Gustavo

2014-04-01

We study the z = 0 properties of clusters (and large groups) of galaxies within the context of interacting and non-interacting quintessence cosmological models, using a series of adiabatic SPH simulations. Initially, we examine the average properties of groups and clusters, quantifying their differences in ΛCold Dark Matter (ΛCDM), uncoupled Dark Energy (uDE) and coupled Dark Energy (cDE) cosmologies. In particular, we focus upon radial profiles of the gas density, temperature and pressure, and we also investigate how the standard hydrodynamic equilibrium hypothesis holds in quintessence cosmologies. While we are able to confirm previous results about the distribution of baryons, we also find that the main discrepancy (with differences up to 20 per cent) can be seen in cluster pressure profiles. We then switch attention to individual structures, mapping each halo in quintessence cosmology to its ΛCDM counterpart. We are able to identify a series of small correlations between the coupling in the dark sector and halo spin, triaxiality and virialization ratio. When looking at spin and virialization of dark matter haloes, we find a weak (5 per cent) but systematic deviation in fifth force scenarios from ΛCDM.

Physical properties and scaling relations of molecular clouds: the effect of stellar feedback

NASA Astrophysics Data System (ADS)

Grisdale, Kearn; Agertz, Oscar; Renaud, Florent; Romeo, Alessandro B.

2018-06-01

Using hydrodynamical simulations of entire galactic discs similar to the Milky Way, reaching 4.6{ pc} resolution, we study the origins of observed physical properties of giant molecular clouds (GMCs). We find that efficient stellar feedback is a necessary ingredient in order to develop a realistic interstellar medium (ISM), leading to molecular cloud masses, sizes, velocity dispersions and virial parameters in excellent agreement with Milky Way observations. GMC scaling relations observed in the Milky Way, such as the mass-size (M-R), velocity dispersion-size (σ-R), and the σ-RΣ relations, are reproduced in a feedback driven ISM when observed in projection, with M∝R2.3 and σ∝R0.56. When analysed in 3D, GMC scaling relations steepen significantly, indicating potential limitations of our understanding of molecular cloud 3D structure from observations. Furthermore, we demonstrate how a GMC population's underlying distribution of virial parameters can strongly influence the scatter in derived scaling relations. Finally, we show that GMCs with nearly identical global properties exist in different evolutionary stages, where a majority of clouds being either gravitationally bound or expanding, but with a significant fraction being compressed by external ISM pressure, at all times.

Electron and Nuclear Pressures in Electron-Nucleus Mixtures

NASA Astrophysics Data System (ADS)

Chihara, J.; Yamagiwa, M.

2007-12-01

For a solid metal with frozen nuclei, the density-functional theory provides a unique definition of the electron pressure in an electron-nucleus mixture, and the total pressure of this mixture is represented as the sum of the electron and nuclear pressures. This fact leads to definitions of the electron and nuclear pressures on the basis of the virial theorem in terms of the wall potentials confining the electrons and nuclei. These definitions take a general form applicable without use of the adiabatic approximation. In this situation, we show that Janak's definition of the electron pressure in terms of the nuclear virial term is inappropriate; a similar statement holds for the definition of the stress tensor in this mixture. It is also demonstrated that both the electron and nuclear pressures become zero individually for a metal in vacuum, in contrast to the conventional understanding, according to which zero pressure is realized as a result of a cancellation of the elect ron and nuclear pressures. On the basis of these facts, a simple equation of state for liquid metals is derived, and it is examined numerically for the case of liquid alkaline metals by use of the quantum hypernetted chain equation and the Ashcroft model potential.

The JCMT Gould Belt Survey: first results from the SCUBA-2 observations of the Ophiuchus molecular cloud and a virial analysis of its prestellar core population

NASA Astrophysics Data System (ADS)

Pattle, K.; Ward-Thompson, D.; Kirk, J. M.; White, G. J.; Drabek-Maunder, E.; Buckle, J.; Beaulieu, S. F.; Berry, D. S.; Broekhoven-Fiene, H.; Currie, M. J.; Fich, M.; Hatchell, J.; Kirk, H.; Jenness, T.; Johnstone, D.; Mottram, J. C.; Nutter, D.; Pineda, J. E.; Quinn, C.; Salji, C.; Tisi, S.; Walker-Smith, S.; di Francesco, J.; Hogerheijde, M. R.; André, Ph.; Bastien, P.; Bresnahan, D.; Butner, H.; Chen, M.; Chrysostomou, A.; Coude, S.; Davis, C. J.; Duarte-Cabral, A.; Fiege, J.; Friberg, P.; Friesen, R.; Fuller, G. A.; Graves, S.; Greaves, J.; Gregson, J.; Griffin, M. J.; Holland, W.; Joncas, G.; Knee, L. B. G.; Könyves, V.; Mairs, S.; Marsh, K.; Matthews, B. C.; Moriarty-Schieven, G.; Rawlings, J.; Richer, J.; Robertson, D.; Rosolowsky, E.; Rumble, D.; Sadavoy, S.; Spinoglio, L.; Thomas, H.; Tothill, N.; Viti, S.; Wouterloot, J.; Yates, J.; Zhu, M.

2015-06-01

In this paper, we present the first observations of the Ophiuchus molecular cloud performed as part of the James Clerk Maxwell Telescope (JCMT) Gould Belt Survey (GBS) with the SCUBA-2 instrument. We demonstrate methods for combining these data with previous HARP CO, Herschel, and IRAM N2H+ observations in order to accurately quantify the properties of the SCUBA-2 sources in Ophiuchus. We produce a catalogue of all of the sources found by SCUBA-2. We separate these into protostars and starless cores. We list all of the starless cores and perform a full virial analysis, including external pressure. This is the first time that external pressure has been included in this level of detail. We find that the majority of our cores are either bound or virialized. Gravitational energy and external pressure are on average of a similar order of magnitude, but with some variation from region to region. We find that cores in the Oph A region are gravitationally bound prestellar cores, while cores in the Oph C and E regions are pressure-confined. We determine that N2H+ is a good tracer of the bound material of prestellar cores, although we find some evidence for N2H+ freeze-out at the very highest core densities. We find that non-thermal linewidths decrease substantially between the gas traced by C18O and that traced by N2H+, indicating the dissipation of turbulence at higher densities. We find that the critical Bonnor-Ebert stability criterion is not a good indicator of the boundedness of our cores. We detect the pre-brown dwarf candidate Oph B-11 and find a flux density and mass consistent with previous work. We discuss regional variations in the nature of the cores and find further support for our previous hypothesis of a global evolutionary gradient across the cloud from south-west to north-east, indicating sequential star formation across the region.

Evolution of the baryon fraction in the Local Group: accretion versus feedback at low and high z

NASA Astrophysics Data System (ADS)

Peirani, Sébastien; Jung, Intae; Silk, Joseph; Pichon, Christophe

2012-12-01

Using hydrodynamical zoom simulations in the standard Λ cold dark matter cosmology, we investigate the evolution of the distribution of baryons (gas and stars) in a Local Group-type universe. First, with standard star formation and supernova feedback prescriptions, we find that the mean baryonic fraction value estimated at the virial radius of the two main central objects (i.e. the Milky Way and Andromeda) is decreasing over time and is 10-15 per cent lower than the universal value 0.166, at z = 0. This decrease is mainly due to the fact that the amount of accretion of dissipative gas on to the halo, especially at low redshift, is in general much lower than that of the dissipationless dark matter. Indeed, a significant part of the baryons does not collapse on to the haloes and remains in their outskirts, mainly in the form of warm hot intergalactic medium (WHIM). Moreover, during the formation of each object, some dark matter and baryons are also expelled through merger events via tidal disruption. In contrast to baryons, expelled dark matter can be more efficiently re-accreted on to the halo, enhancing both the reduction of fb inside Rv and the increase of the mass of WHIM outside Rv. Varying the efficiency of supernova feedback at low redshift does not seem to significantly affect these trends. Alternatively, when a significant fraction of the initial gas in the main objects is released at high redshifts by more powerful sources of feedback, such as active galactic nuclei from intermediate-mass black holes in lower mass galaxies, the baryonic fraction at the virial radius can have a lower value (fb˜0.12) at low redshift. Hence, physical mechanisms able to drive the gas out of the virial radius at high redshifts will have a stronger impact on the deficit of baryons in the mass budget of Milky Way-type galaxies at present times than those that expel the gas in the longer, late phases of galaxy formation.

Coarse-grained model for colloidal protein interactions, B(22), and protein cluster formation.

PubMed

Blanco, Marco A; Sahin, Erinc; Robinson, Anne S; Roberts, Christopher J

2013-12-19

Reversible protein cluster formation is an important initial step in the processes of native and non-native protein aggregation, but involves relatively long time and length scales for detailed atomistic simulations and extensive mapping of free energy landscapes. A coarse-grained (CG) model is presented to semiquantitatively characterize the thermodynamics and key configurations involved in the landscape for protein oligomerization, as well as experimental measures of interactions such as the osmotic second virial coefficient (B22). Based on earlier work (Grüenberger et al., J. Phys. Chem. B 2013, 117, 763), this CG model treats proteins as rigid bodies composed of one bead per amino acid, with each amino acid having specific parameters for its size, hydrophobicity, and charge. The net interactions are a combination of steric repulsions, short-range attractions, and screened long-range charge-charge interactions. Model parametrization was done by fitting simulation results against experimental value of B22 as a function of solution ionic strength for α-chymotrypsinogen A and γD-Crystallin (gD-Crys). The CG model is applied to characterize the pairwise interactions and dimerization of gD-Crys and the dependence on temperature, protein concentration, and ionic strength. The results illustrate that at experimentally relevant conditions where stable dimers do not form, the entropic contributions are predominant in the free-energy of protein cluster formation and colloidal protein interactions, arguing against interpretations that treat B22 primarily from energetic considerations alone. Additionally, the results suggest that electrostatic interactions help to modulate the population of the different stable configurations for protein nearest-neighbor pairs, while short-range attractions determine the relative orientations of proteins within these configurations. Finally, simulation results are combined with Principal Component Analysis to identify those amino-acids/surface patches that form interprotein contacts at conditions that favor dimerization of gD-Crys. The resulting regions agree with previously found aggregation-prone sites, as well as suggesting new ones that may be important.

Modeling Nearly Spherical Pure-bulge Galaxies with a Stellar Mass-to-light Ratio Gradient under the ΛCDM and MOND Paradigms. I. Methodology, Dynamical Stellar Mass, and Fundamental Mass Plane

NASA Astrophysics Data System (ADS)

Chae, Kyu-Hyun; Bernardi, Mariangela; Sheth, Ravi K.

2018-06-01

We carry out spherical Jeans modeling of nearly round pure-bulge galaxies selected from the ATLAS3D sample. Our modeling allows for gradients in the stellar mass-to-light ratio (M ⋆/L) through analytic prescriptions parameterized with a “gradient strength” K introduced to accommodate any viable gradient. We use a generalized Osipkov–Merritt model for the velocity dispersion (VD) anisotropy. We produce Monte Carlo sets of models based on the stellar VD profiles under both the ΛCDM and MOND paradigms. Here, we describe the galaxy data, the empirical inputs, and the modeling procedures of obtaining the Monte Carlo sets. We then present the projected dynamical stellar mass, {M}\\star {{e}}, within the effective radius R e, and the fundamental mass plane (FMP) as a function of K. We find the scaling of the K-dependent mass with respect to the ATLAS3D reported mass as: {log}}10[{M}\\star {{e}}(K)/{M}\\star {{e}}{{A}3{{D}}}]=a\\prime +b\\prime K with a‧ = ‑0.019 ± 0.012 and b‧ = ‑0.18 ± 0.02 (ΛCDM), or a‧ = ‑0.023 ± 0.014 and b‧ = ‑0.23 ± 0.03 (MOND), for 0 ≤ K < 1.5. The FMP has coefficients consistent with the virial expectation and only the zero-point scales with K. The median value of K for the ATLAS3D galaxies is < K> ={0.53}-0.04+0.05. We perform a similar analysis of the much larger SDSS DR7 spectroscopic sample. In this case, only the VD within a single aperture is available, so we impose the additional requirement that the VD slope be similar to that in the ATLAS3D galaxies. Our analysis of the SDSS galaxies suggests a positive correlation of K with stellar mass.

Coarse-Grained Model for Colloidal Protein Interactions, B22, and Protein Cluster Formation

PubMed Central

Blanco, Marco A.; Sahin, Eric; Robinson, Anne S.; Roberts, Christopher J.

2014-01-01

Reversible protein cluster formation is an important initial step in the processes of native and non-native protein aggregation, but involves relatively long time and length scales for detailed atomistic simulations and extensive mapping of free energy landscapes. A coarse-grained (CG) model is presented to semi-quantitatively characterize the thermodynamics and key configurations involved in the landscape for protein oligomerization, as well as experimental measures of interactions such as the osmotic second virial coefficient (B22). Based on earlier work, this CG model treats proteins as rigid bodies composed of one bead per amino acid, with each amino acid having specific parameters for its size, hydrophobicity, and charge. The net interactions are a combination of steric repulsions, short-range attractions, and screened long-range charge-charge interactions. Model parametrization was done by fitting simulation results against experimental values of the B22 as a function of solution ionic strength for α-chymotrypsinogen A and γD-crystallin (gD-Crys). The CG model is applied to characterize the pairwise interactions and dimerization of gD-Crys and the dependance on temperature, protein concentration, and ionic strength. The results illustrate that at experimentally relevant conditions where stable dimers do not form, the entropic contributions are predominant in the free-energy of protein cluster formation and colloidal protein interactions, arguing against interpretations that treat B22 primarily from energetic considerations alone. Additionally, the results suggest that electrostatic interactions help to modulate the population of the different stable configurations for protein nearest-neighbor pairs, while short-range attractions determine the relative orientations of proteins within these configurations. Finally, simulation results are combined with Principal Component Analysis to identify those amino-acids / surface patches that form inter-protein contacts at conditions that favor dimerization of gD-Crys. The resulting regions agree with previously found aggregation-prone sites, as well as suggesting new ones that may be important. PMID:24289039

Molecular simulation of the swelling of polyelectrolyte gels by monovalent and divalent counterions

PubMed Central

Yin, De-Wei; Horkay, Ferenc; Douglas, Jack F.; de Pablo, Juan J.

2008-01-01

Permanently crosslinked polyelectrolyte gels are known to undergo discontinuous first-order volume phase transitions, the onset of which may be caused by a number of factors. In this study we examine the volumetric properties of such polyelectrolyte gels in relation to the progressive substitution of monovalent counterions by divalent counterions as the gels are equilibrated in solvents of different dielectric qualities. We compare the results of coarse-grained molecular dynamics simulations of polyelectrolyte gels with previous experimental measurements by others on polyacrylate gels. The simulations show that under equilibrium conditions there is an approximate cancellation between the electrostatic contribution and the counterion excluded-volume contribution to the osmotic pressure in the gel-solvent system; these two contributions to the osmotic pressure have, respectively, energetic and entropic origins. The finding of such a cancellation between the two contributions to the osmotic pressure of the gel-solvent system is consistent with experimental observations that the swelling behavior of polyelectrolyte gels can be described by equations of state for neutral gels. Based on these results, we show and explain that a modified form of the Flory–Huggins model for nonionic polymer solutions, which accounts for neither electrostatic effects nor counterion excluded-volume effects, fits both experimental and simulated data for polyelectrolyte gels. The Flory–Huggins interaction parameters obtained from regression to the simulation data are characteristic of ideal polymer solutions, whereas the experimentally obtained interaction parameters, particularly that associated with the third virial coefficient, exhibit a significant departure from ideality, leading us to conclude that further enhancements to the simulation model, such as the inclusion of excess salt, the allowance for size asymmetric electrolytes, or the use of a distance-dependent solvent dielectricity model, may be required. Molecular simulations also reveal that the condensation of divalent counterions onto the polyelectrolyte network backbone occurs preferentially over that of monovalent counterions. PMID:19045224

Molecular simulation of the swelling of polyelectrolyte gels by monovalent and divalent counterions.

PubMed

Yin, De-Wei; Horkay, Ferenc; Douglas, Jack F; de Pablo, Juan J

2008-10-21

Permanently crosslinked polyelectrolyte gels are known to undergo discontinuous first-order volume phase transitions, the onset of which may be caused by a number of factors. In this study we examine the volumetric properties of such polyelectrolyte gels in relation to the progressive substitution of monovalent counterions by divalent counterions as the gels are equilibrated in solvents of different dielectric qualities. We compare the results of coarse-grained molecular dynamics simulations of polyelectrolyte gels with previous experimental measurements by others on polyacrylate gels. The simulations show that under equilibrium conditions there is an approximate cancellation between the electrostatic contribution and the counterion excluded-volume contribution to the osmotic pressure in the gel-solvent system; these two contributions to the osmotic pressure have, respectively, energetic and entropic origins. The finding of such a cancellation between the two contributions to the osmotic pressure of the gel-solvent system is consistent with experimental observations that the swelling behavior of polyelectrolyte gels can be described by equations of state for neutral gels. Based on these results, we show and explain that a modified form of the Flory-Huggins model for nonionic polymer solutions, which accounts for neither electrostatic effects nor counterion excluded-volume effects, fits both experimental and simulated data for polyelectrolyte gels. The Flory-Huggins interaction parameters obtained from regression to the simulation data are characteristic of ideal polymer solutions, whereas the experimentally obtained interaction parameters, particularly that associated with the third virial coefficient, exhibit a significant departure from ideality, leading us to conclude that further enhancements to the simulation model, such as the inclusion of excess salt, the allowance for size asymmetric electrolytes, or the use of a distance-dependent solvent dielectricity model, may be required. Molecular simulations also reveal that the condensation of divalent counterions onto the polyelectrolyte network backbone occurs preferentially over that of monovalent counterions.

Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.

PubMed

Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha

2007-10-28

Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the previously published state of the art theoretical potential energy curve for Xe(2), are in excellent agreement with the experiment for the first time.

Dynamical analysis of an n‑H‑T cosmological quintessence real gas model with a general equation of state

NASA Astrophysics Data System (ADS)

Ivanov, Rossen I.; Prodanov, Emil M.

2018-01-01

The cosmological dynamics of a quintessence model based on real gas with general equation of state is presented within the framework of a three-dimensional dynamical system describing the time evolution of the number density, the Hubble parameter and the temperature. Two global first integrals are found and examples for gas with virial expansion and van der Waals gas are presented. The van der Waals system is completely integrable. In addition to the unbounded trajectories, stemming from the presence of the conserved quantities, stable periodic solutions (closed orbits) also exist under certain conditions and these represent models of a cyclic Universe. The cyclic solutions exhibit regions characterized by inflation and deflation, while the open trajectories are characterized by inflation in a “fly-by” near an unstable critical point.

Solving the Self-Interaction Problem in Kohn-Sham Density Functional Theory. Application to Atoms

DOE PAGES

Daene, M.; Gonis, A.; Nicholson, D. M.; ...

2014-10-14

Previously, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohn–Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In our paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We also prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. Wemore » present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.« less

Equation of state of solid, liquid and gaseous tantalum from first principles

DOE PAGES

Miljacic, Ljubomir; Demers, Steven; Hong, Qi-Jun; ...

2015-09-18

Here, we present ab initio calculations of the phase diagram and the equation of state of Ta in a wide range of volumes and temperatures, with volumes from 9 to 180 Å 3/atom, temperature as high as 20000 K, and pressure up to 7 Mbars. The calculations are based on first principles, in combination with techniques of molecular dynamics, thermodynamic integration, and statistical modeling. Multiple phases are studied, including the solid, fluid, and gas single phases, as well as two-phase coexistences. We calculate the critical point by direct molecular dynamics sampling, and extend the equation of state to very lowmore » density through virial series fitting. The accuracy of the equation of state is assessed by comparing both the predicted melting curve and the critical point with previous experimental and theoretical investigations.« less

X-ray and SZ constraints on the properties of hot CGM

NASA Astrophysics Data System (ADS)

Singh, Priyanka; Majumdar, Subhabrata; Nath, Biman B.; Silk, Joseph

2018-05-01

We use observations of stacked X-ray luminosity and Sunyaev-Zel'dovich (SZ) signal from a cosmological sample of ˜80, 000 and 104,000 massive galaxies, respectively, with 1012.6 ≲ M500 ≲ 1013M⊙ and mean redshift, z¯ ˜ 0.1 - 0.14 to constrain the hot Circumgalactic Medium (CGM) density and temperature. The X-ray luminosities constrain the density and hot CGM mass, while the SZ signal helps in breaking the density-temperature degeneracy. We consider a simple power-law density distribution (ne∝r-3β) as well as a hydrostatic hot halo model, with the gas assumed to be isothermal in both cases. The datasets are best described by the mean hot CGM profile ∝r-1.2, which is shallower than an NFW profile. For halo virial mass ˜1012 - 1013M⊙, the hot CGM contains ˜ 20 - 30% of galactic baryonic mass for the power-law model and 4 - 11% for the hydrostatic halo model, within the virial radii. For the power-law model, the hot CGM profile broadly agrees with observations of the Milky Way. The mean hot CGM mass is comparable to or larger than the mass contained in other phases of the CGM for L* galaxies.

Stellar disc destruction by dynamical interactions in the Orion Trapezium star cluster

NASA Astrophysics Data System (ADS)

Portegies Zwart, Simon F.

2016-03-01

We compare the observed size distribution of circumstellar discs in the Orion Trapezium cluster with the results of N-body simulations in which we incorporated an heuristic prescription for the evolution of these discs. In our simulations, the sizes of stellar discs are affected by close encounters with other stars (with discs). We find that the observed distribution of disc sizes in the Orion Trapezium cluster is excellently reproduced by truncation due to dynamical encounters alone. The observed distribution appears to be a sensitive measure of the past dynamical history of the cluster, and therewith on the conditions of the cluster at birth. The best comparison between the observed disc-size distribution and the simulated distribution is realized with a cluster of N = 2500 ± 500 stars with a half-mass radius of about 0.5 pc in virial equilibrium (with a virial ratio of Q = 0.5, or somewhat colder Q ≃ 0.3), and with a density structure according to a fractal dimension of F ≃ 1.6. Simulations with these parameters reproduce the observed distribution of circumstellar discs in about 0.2-0.5 Myr. We conclude that the distribution of disk sizes in the Orion Trapezium cluster is the result of dynamical interactions in the early evolution of the cluster.

Star cluster formation in a turbulent molecular cloud self-regulated by photoionization feedback

NASA Astrophysics Data System (ADS)

Gavagnin, Elena; Bleuler, Andreas; Rosdahl, Joakim; Teyssier, Romain

2017-12-01

Most stars in the Galaxy are believed to be formed within star clusters from collapsing molecular clouds. However, the complete process of star formation, from the parent cloud to a gas-free star cluster, is still poorly understood. We perform radiation-hydrodynamical simulations of the collapse of a turbulent molecular cloud using the RAMSES-RT code. Stars are modelled using sink particles, from which we self-consistently follow the propagation of the ionizing radiation. We study how different feedback models affect the gas expulsion from the cloud and how they shape the final properties of the emerging star cluster. We find that the star formation efficiency is lower for stronger feedback models. Feedback also changes the high-mass end of the stellar mass function. Stronger feedback also allows the establishment of a lower density star cluster, which can maintain a virial or sub-virial state. In the absence of feedback, the star formation efficiency is very high, as well as the final stellar density. As a result, high-energy close encounters make the cluster evaporate quickly. Other indicators, such as mass segregation, statistics of multiple systems and escaping stars confirm this picture. Observations of young star clusters are in best agreement with our strong feedback simulation.

The NGC 1023 galaxy group: An anti-hubble flow?

NASA Astrophysics Data System (ADS)

Chernin, A. D.; Dolgachev, V. P.; Domozhilova, L. M.

2010-10-01

We discuss recently published data indicating that the nearby galaxy group NGC 1023 includes an inner, virialized, quasi-stationary component together with an outer component comprising a flow of dwarf galaxies falling toward the center of the system. The inner component is similar to the Local Group of galaxies, but the Local Group is surrounded by a receding set of dwarf galaxies forming the local Hubble flow, rather than a system of approaching dwarfs. This clear difference in the structures of these two systems, which are very similar in other respects, may be associated with the dark energy in which they are immersed. Self-gravity dominates in the inner component of the Local Group, while the anti-gravity created by the cosmic dark-energy background dominates in the surrounding Hubble flow. In contrast, self-gravity likewise dominates throughout the NGC 1023 Group, both in its central component and in the surrounding “anti-Hubble” flow. NGC 1023 as a whole is apparently in an ongoing state of formation and virialization. We expect that there exists a receding flow similar to the local Hubble flow at distances of 1.4-3 Mpc from the center of the group, where anti-gravity should become stronger than the gravity of the system.

Chemical Enrichment History Of Abell 3112 Galaxy Cluster Out To The Virial Radius

NASA Astrophysics Data System (ADS)

Ezer, C.; Bulbul, E.; Ercan, E.; Smith, R.; Bautz, M.; Loewenstein, M.; McDonald, M.; Miller, E.

2017-10-01

The deep potential well of the galaxy clusters confines all metals produced via supernova explosions within the intra-cluster medium (ICM). The radial distributions of these metals along the ICM are direct records of the metal enrichment history. In this work, we investigate the chemical enrichment history of Abell 3112 galaxy cluster from cluster's core to out to radius R_{200} (˜ 1470 kpc) by analyzing a deep 1.2 Ms Suzaku observations with overlapping 72 ks Chandra observations. The fraction of supernova explosions enriching the ICM is obtained by fitting the X-ray spectra with a robust snapec model implemented in XSPEC. The ratio of supernova type Ia explosions to the core collapse supernova explosions is found in the range 0.12 - 0.16 and uniformly distributed out to R_{200}. The uniform spatial distribution of supernova enrichment indicates an early metal enrichment between the epoch of z ˜ 2 - 3. We also observe that W7, CDD, and WDD SN Ia models equally better explain the highest signal-to-noise region compared to 2D delayed detonation model CDDT. We further report the first time temperature (3.37 ± 0.77 keV) and metallicity (0.22 ± 0.08 Z_{⊙}) measurements of this archetypal cluster at its virial radius.

Uniform Contribution of Supernova Explosions to the Chemical Enrichment of Abell 3112 out to R{sub 200}

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

Ezer, Cemile; Ercan, E. Nihal; Bulbul, Esra

2017-02-10

The spatial distribution of the metals residing in the intra-cluster medium (ICM) of galaxy clusters records all the information on a cluster’s nucleosynthesis and chemical enrichment history. We present measurements from a total of 1.2 Ms Suzaku XIS and 72 ks Chandra observations of the cool-core galaxy cluster Abell 3112 out to its virial radius (∼1470 kpc). We find that the ratio of the observed supernova type Ia explosions to the total supernova explosions has a uniform distribution at a level of 12%–16% out to the cluster’s virial radius. The observed fraction of type Ia supernova explosions is in agreementmore » with the corresponding fraction found in our Galaxy and the chemical enrichment of our Galaxy. The non-varying supernova enrichment suggests that the ICM in cluster outskirts was enriched by metals at an early stage before the cluster itself was formed during a period of intense star formation activity. Additionally, we find that the 2D delayed detonation model CDDT produce significantly worse fits to the X-ray spectra compared to simple 1D W7 models. This is due to the relative overestimate of Si, and the underestimate of Mg in these models with respect to the measured abundances.« less

Inertial effects on the stress generation of active fluids

NASA Astrophysics Data System (ADS)

Takatori, S. C.; Brady, J. F.

2017-09-01

Suspensions of self-propelled bodies generate a unique mechanical stress owing to their motility that impacts their large-scale collective behavior. For microswimmers suspended in a fluid with negligible particle inertia, we have shown that the virial swim stress is a useful quantity to understand the rheology and nonequilibrium behaviors of active soft matter systems. For larger self-propelled organisms such as fish, it is unclear how particle inertia impacts their stress generation and collective movement. Here we analyze the effects of finite particle inertia on the mechanical pressure (or stress) generated by a suspension of self-propelled bodies. We find that swimmers of all scales generate a unique swim stress and Reynolds stress that impact their collective motion. We discover that particle inertia plays a similar role as confinement in overdamped active Brownian systems, where the reduced run length of the swimmers decreases the swim stress and affects the phase behavior. Although the swim and Reynolds stresses vary individually with the magnitude of particle inertia, the sum of the two contributions is independent of particle inertia. This points to an important concept when computing stresses in computer simulations of nonequilibrium systems: The Reynolds and the virial stresses must both be calculated to obtain the overall stress generated by a system.

Fast deuterium fractionation in magnetized and turbulent filaments

NASA Astrophysics Data System (ADS)

Körtgen, B.; Bovino, S.; Schleicher, D. R. G.; Stutz, A.; Banerjee, R.; Giannetti, A.; Leurini, S.

2018-04-01

Deuterium fractionation is considered as an important process to infer the chemical ages of prestellar cores in filaments. We present here the first magneto-hydrodynamical simulations including a chemical network to study deuterium fractionation in magnetized and turbulent filaments, with a line-mass of Mlin = 42 M⊙ pc-1 within a radius of R = 0.1 pc, and their substructures. The filaments typically show widespread deuterium fractionation with average values ≳ 0.01. For individual cores of similar age, we observe the deuteration fraction to increase with time, but also to be independent of their average properties such as density, virial or mass-to-magnetic flux ratio. We further find a correlation of the deuteration fraction with core mass, average H2 density and virial parameter only at late evolutionary stages of the filament and attribute this to the lifetime of the individual cores. Specifically, chemically old cores reveal higher deuteration fractions. Within the radial profiles of selected cores, we notice differences in the structure of the deuteration fraction or surface density, which we can attribute to their different turbulent properties. High deuteration fractions of the order 0.01 - 0.1 may be reached within approximately 200 kyrs, corresponding to two free-fall times, as defined for cylindrical systems, of the filaments.

Observations of High-Redshift X-Ray Selected Clusters with the Sunyaev-Zel'dovich Array

NASA Technical Reports Server (NTRS)

Muchovej, Stephen; Carlstrom, John E.; Cartwright, John; Greer, Christopher; Hawkins, David; Hennessey, Ryan; Joy, Marshall; Lamb, James; Leitch, Erik M.; Loh, Michael;

Observations of High-Redshift X-Ray Selected Clusters with the Sunyaev-Zel'dovich Array

NASA Technical Reports Server (NTRS)

Muchovej, Stephen; Carlstrom, John E.; Cartwright, John; Greer, Christopher; Hawkins, David; Hennessy, Ryan; Joy, Marshall; Lamb, James W.; Leitch, Erik M.; Loh, Michael;

Fast deuterium fractionation in magnetized and turbulent filaments

NASA Astrophysics Data System (ADS)

Körtgen, B.; Bovino, S.; Schleicher, D. R. G.; Stutz, A.; Banerjee, R.; Giannetti, A.; Leurini, S.

2018-07-01

Deuterium fractionation is considered as an important process to infer the chemical ages of prestellar cores in filaments. We present here the first magnetohydrodynamical simulations including a chemical network to study deuterium fractionation in magnetized and turbulent filaments, with a line-mass of Mlin = 42 M⊙ pc-1 within a radius of R= 0.1 pc, and their sub-structures. The filaments typically show widespread deuterium fractionation with average values ≳0.01. For individual cores of similar age, we observe the deuteration fraction to increase with time, but also to be independent of their average properties such as density, virial, or mass-to-magnetic flux ratio. We further find a correlation of the deuteration fraction with core mass, average H2 density, and virial parameter only at late evolutionary stages of the filament and attribute this to the lifetime of the individual cores. Specifically, chemically old cores reveal higher deuteration fractions. Within the radial profiles of selected cores, we notice differences in the structure of the deuteration fraction or surface density, which we can attribute to their different turbulent properties. High deuteration fractions of the order of 0.01-0.1 may be reached within approximately 200 kyr, corresponding to two free-fall times, as defined for cylindrical systems, of the filaments.

Searching for the missing baryons in clusters

PubMed Central

Rasheed, Bilhuda; Bahcall, Neta; Bode, Paul

2011-01-01

Observations of clusters of galaxies suggest that they contain fewer baryons (gas plus stars) than the cosmic baryon fraction. This “missing baryon” puzzle is especially surprising for the most massive clusters, which are expected to be representative of the cosmic matter content of the universe (baryons and dark matter). Here we show that the baryons may not actually be missing from clusters, but rather are extended to larger radii than typically observed. The baryon deficiency is typically observed in the central regions of clusters (∼0.5 the virial radius). However, the observed gas-density profile is significantly shallower than the mass-density profile, implying that the gas is more extended than the mass and that the gas fraction increases with radius. We use the observed density profiles of gas and mass in clusters to extrapolate the measured baryon fraction as a function of radius and as a function of cluster mass. We find that the baryon fraction reaches the cosmic value near the virial radius for all groups and clusters above . This suggests that the baryons are not missing, they are simply located in cluster outskirts. Heating processes (such as shock-heating of the intracluster gas, supernovae, and Active Galactic Nuclei feedback) likely contribute to this expanded distribution. Upcoming observations should be able to detect these baryons. PMID:21321229

Physical Instability of a Therapeutic Fc Fusion Protein: Domain Contributions to Conformational and Colloidal Stability†

PubMed Central

Fast, Jonas L; Cordes, Amanda A; Carpenter, John F; Randolph, Theodore W

2009-01-01

Protein therapeutics made up of artificially combined proteins or protein domains, so called fusion proteins, are a novel and growing class of biopharmaceuticals. We have studied abatacept (Orencia®), a fusion protein that is constructed of a modified IgG Fc domain and the soluble part of the T-cell receptor CTLA-4. In accelerated degradation studies conducted at at 40 °C, a pH shift from 7.5 to 6.0 yields significantly faster aggregation kinetics, as measured by size-exclusion chromatography. To understand how the fusion domains and their interactions contribute to this result, we considered aggregation in light of the modified Lumry-Eyring reaction pathway. Protein conformational stabilities against chaotropes and temperature were measured. The structural consequences of these perturbations were observed by a variety of experimental techniques, including differential scanning calorimetry, circular dichroism, and intrinsic fluorescence. Abatacept’s colloidal stability was studied by measuring zeta potentials and osmotic second virial coefficients, as well as by modeling electrostatic potentials on the protein’s surface. The domains of abatacept exhibit different conformational stabilities that are highly pH dependent, whereas abatacept was weakly colloidally unstable at pH 6 or pH 7.5. These results are ascribed to conformational instability of the CTLA-4 and CH2 domains, which unfold to form a molten globule-like structure that is aggregation-prone. We suggest the instability against aggregation is determined by the least stable domains. PMID:19899812

Calculation of the absolute free energy of a smectic-A phase

NASA Astrophysics Data System (ADS)

Huang, Chien-Cheng; Ramachandran, Sanoop; Ryckaert, Jean-Paul

2014-12-01

In this paper, we provide a scheme to compute the absolute free energy of a smectic-A phase via the "indirect method." The state of interest is connected through a three-step reversible path to a reference state. This state consists of a low-density layer of rods coupled to two external fields maintaining these rods close to the layer's plane and oriented preferably normal to the layer. The low-density free energy of the reference state can be computed on the basis of the relevant second virial coefficients between two rods coupled to the two external fields. We apply this technique to the Gay-Berne potential for calamitics with a parameter set leading to stable isotropic (I), nematic (N), smectic-A (SmA), and crystal (Cr) phases. We locate the I-SmA phase transition at low pressure and the sequence of phase transitions I-N-SmA along higher-pressure isobars and we establish the location of the I-N-SmA triple point. Close to this triple point, we show that the N-SmA transition is clearly first order. Our results are compared to the coexistence lines of the approximate phase diagram elucidated by de Miguel et al. [J. Chem. Phys. 121, 11183 (2004), 10.1063/1.1810472] established through the direct observation of the sequence of phase transitions occurring along isobars under heating or cooling sequences of runs. Finally, we discuss the potential of our technique in studying similar transitions observed on layered phases under confinement.

High-temperature behavior of a deformed Fermi gas obeying interpolating statistics.

PubMed

Algin, Abdullah; Senay, Mustafa

2012-04-01

An outstanding idea originally introduced by Greenberg is to investigate whether there is equivalence between intermediate statistics, which may be different from anyonic statistics, and q-deformed particle algebra. Also, a model to be studied for addressing such an idea could possibly provide us some new consequences about the interactions of particles as well as their internal structures. Motivated mainly by this idea, in this work, we consider a q-deformed Fermi gas model whose statistical properties enable us to effectively study interpolating statistics. Starting with a generalized Fermi-Dirac distribution function, we derive several thermostatistical functions of a gas of these deformed fermions in the thermodynamical limit. We study the high-temperature behavior of the system by analyzing the effects of q deformation on the most important thermostatistical characteristics of the system such as the entropy, specific heat, and equation of state. It is shown that such a deformed fermion model in two and three spatial dimensions exhibits the interpolating statistics in a specific interval of the model deformation parameter 0 < q < 1. In particular, for two and three spatial dimensions, it is found from the behavior of the third virial coefficient of the model that the deformation parameter q interpolates completely between attractive and repulsive systems, including the free boson and fermion cases. From the results obtained in this work, we conclude that such a model could provide much physical insight into some interacting theories of fermions, and could be useful to further study the particle systems with intermediate statistics.

Formalism for calculation of polymer-solvent-mediated potential

NASA Astrophysics Data System (ADS)

Zhou, Shiqi

2006-07-01

A simple theoretical approach is proposed for calculation of a solvent-mediated potential (SMP) between two colloid particles immersed in a polymer solvent bath in which the polymer is modeled as a chain with intramolecular degrees of freedom. The present recipe is only concerned with the estimation of the density profile of a polymer site around a single solute colloid particle instead of two solute colloid particles separated by a varying distance as done in existing calculational methods for polymer-SMP. Therefore the present recipe is far simpler for numerical implementation than the existing methods. The resultant predictions for the polymer-SMP and polymer solvent-mediated mean force (polymer-SMMF) are in very good agreement with available simulation data. With the present recipe, change tendencies of the contact value and second virial coefficiency of the SMP as a function of size ratio between the colloid particle and polymer site, the number of sites per chain, and the polymer concentration are investigated in detail. The metastable critical polymer concentration as a function of size ratio and the number of sites per chain is also reported for the first time. To yield the numerical solution of the present recipe at less than 1min on a personal computer, a rapid and accurate algorithm for the numerical solution of the classical density functional theory is proposed to supply rapid and accurate estimation of the density profile of the polymer site as an input into the present formalism.

Thermodynamics of one-dimensional SU(4) and SU(6) fermions with attractive interactions

NASA Astrophysics Data System (ADS)

Hoffman, M. D.; Loheac, A. C.; Porter, W. J.; Drut, J. E.

2017-03-01

Motivated by advances in the manipulation and detection of ultracold atoms with multiple internal degrees of freedom, we present a finite-temperature lattice Monte Carlo calculation of the density and pressure equations of state, as well as Tan's contact, of attractively interacting SU(4)- and SU(6)-symmetric fermion systems in one spatial dimension. We also furnish a nonperturbative proof of a universal relation whereby quantities computable in the SU(2) case completely determine the virial coefficients of the SU(Nf) case. These one-dimensional systems are appealing because they can be experimentally realized in highly constrained traps and because of the dominant role played by correlations. The latter are typically nonperturbative and are crucial for understanding ground states and quantum phase transitions. While quantum fluctuations are typically overpowered by thermal ones in one and two dimensions at any finite temperature, we find that quantum effects do leave their imprint in thermodynamic quantities. Our calculations show that the additional degrees of freedom, relative to the SU(2) case, provide a dramatic enhancement of the density and pressure (in units of their noninteracting counterparts) in a wide region around vanishing β μ , where β is the inverse temperature and μ the chemical potential. As shown recently in experiments, the thermodynamics we explore here can be measured in a controlled and precise fashion in highly constrained traps and optical lattices. Our results are a prediction for such experiments in one dimension with atoms of high nuclear spin.

Relationship between lignocellulosic biomass dissolution and physicochemical properties of ionic liquids composed of 3-methylimidazolium cations and carboxylate anions.

PubMed

Moyer, Preenaa; Smith, Micholas Dean; Abdoulmoumine, Nourredine; Chmely, Stephen C; Smith, Jeremy C; Petridis, Loukas; Labbé, Nicole

2018-01-24

The ionic liquid (IL) 1-ethyl-3-methylimidazolium acetate ([EMIM]Acetate) has been widely used for biomass processing, i.e., to pretreat, activate, or fractionate lignocellulosic biomass to produce soluble sugars and lignin. However, this IL does not achieve high biomass solubility, therefore minimizing the efficiency of biomass processing. In this study, [EMIM]Acetate and three other ILs composed of different 3-methylimidazolium cations and carboxylate anions ([EMIM]Formate, 1-allyl-3-methylimidazolium ([AMIM]) formate, and [AMIM]Acetate) were analyzed to relate their physicochemical properties to their biomass solubility performance. While all four ILs are able to dissolve hybrid poplar under fairly mild process conditions (80 °C and 100 RPM stirring), [AMIM]Formate and [AMIM]Acetate have particularly increased biomass solubility of 40 and 32%, respectively, relative to [EMIM]Acetate. Molecular dynamics simulations suggest that strong interactions between IL and specific plant biopolymers may contribute to this enhanced solubilization, as the calculated second virial coefficients between ILs and hemicellullose are most favorable for [AMIM]Formate, matching the trend of the experimental solubility measurements. The simulations also reveal that the interactions between the ILs and hemicellulose are an important factor in determining the overall biomass solubility, whereas lignin-IL interactions were not found to vary significantly, consistent with literature. The combined experimental and simulation studies identify [AMIM]Formate as an efficient biomass solvent and explain its efficacy, suggesting a new approach to rationally select ionic liquid solvents for lignocellulosic deconstruction.

A STELLAR MASS THRESHOLD FOR QUENCHING OF FIELD GALAXIES

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

Geha, M.; Blanton, M. R.; Yan, R.

2012-09-20

We demonstrate that dwarf galaxies (10{sup 7} < M{sub stellar} < 10{sup 9} M{sub Sun }, -12 > M{sub r} > -18) with no active star formation are extremely rare (<0.06%) in the field. Our sample is based on the NASA-Sloan Atlas which is a reanalysis of the Sloan Digital Sky Survey Data Release 8. We examine the relative number of quenched versus star-forming dwarf galaxies, defining quenched galaxies as having no H{alpha} emission (EW{sub H{alpha}} < 2 A) and a strong 4000 A break. The fraction of quenched dwarf galaxies decreases rapidly with increasing distance from a massive host,more » leveling off for distances beyond 1.5 Mpc. We define galaxies beyond 1.5 Mpc of a massive host galaxy to be in the field. We demonstrate that there is a stellar mass threshold of M{sub stellar} < 1.0 Multiplication-Sign 10{sup 9} M{sub Sun} below which quenched galaxies do not exist in the field. Below this threshold, we find that none of the 2951 field dwarf galaxies are quenched; all field dwarf galaxies show evidence for recent star formation. Correcting for volume effects, this corresponds to a 1{sigma} upper limit on the quenched fraction of 0.06%. In more dense environments, quenched galaxies account for 23% of the dwarf population over the same stellar mass range. The majority of quenched dwarf galaxies (often classified as dwarf elliptical galaxies) are within 2 virial radii of a massive galaxy, and only a few percent of quenched dwarf galaxies exist beyond 4 virial radii. Thus, for galaxies with stellar mass less than 1.0 Multiplication-Sign 10{sup 9} M{sub Sun }, ending star formation requires the presence of a more massive neighbor, providing a stringent constraint on models of star formation feedback.« less

Massive and refined: A sample of large galaxy clusters simulated at high resolution. I: Thermal gas and properties of shock waves

NASA Astrophysics Data System (ADS)

Vazza, F.; Brunetti, G.; Gheller, C.; Brunino, R.

2010-11-01

We present a sample of 20 massive galaxy clusters with total virial masses in the range of 6 × 10 14 M ⊙ ⩽ Mvir ⩽ 2 × 10 15 M ⊙, re-simulated with a customized version of the 1.5. ENZO code employing adaptive mesh refinement. This technique allowed us to obtain unprecedented high spatial resolution (≈25 kpc/h) up to the distance of ˜3 virial radii from the clusters center, and makes it possible to focus with the same level of detail on the physical properties of the innermost and of the outermost cluster regions, providing new clues on the role of shock waves and turbulent motions in the ICM, across a wide range of scales. In this paper, a first exploratory study of this data set is presented. We report on the thermal properties of galaxy clusters at z = 0. Integrated and morphological properties of gas density, gas temperature, gas entropy and baryon fraction distributions are discussed, and compared with existing outcomes both from the observational and from the numerical literature. Our cluster sample shows an overall good consistency with the results obtained adopting other numerical techniques (e.g. Smoothed Particles Hydrodynamics), yet it provides a more accurate representation of the accretion patterns far outside the cluster cores. We also reconstruct the properties of shock waves within the sample by means of a velocity-based approach, and we study Mach numbers and energy distributions for the various dynamical states in clusters, giving estimates for the injection of Cosmic Rays particles at shocks. The present sample is rather unique in the panorama of cosmological simulations of massive galaxy clusters, due to its dynamical range, statistics of objects and number of time outputs. For this reason, we deploy a public repository of the available data, accessible via web portal at http://data.cineca.it.

Single-epoch black hole mass estimators for broad-line active galactic nuclei: recalibrating Hβ with a new approach

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

Feng, Hua; Li, Hong; Shen, Yue

2014-10-10

Based on an updated Hβ reverberation mapping (RM) sample of 44 nearby active galactic nuclei (AGNs), we propose a novel approach for black hole (BH) mass estimation using two filtered luminosities computed from single-epoch (SE) AGN spectra around the Hβ region. We found that the two optimal-filter luminosities extract virial information (size and virial velocity of the broad-line region, BLR) from the spectra, justifying their usage in this empirical BH mass estimator. The major advantages of this new recipe over traditional SE BH mass estimators utilizing continuum luminosity and broad-line width are (1) it has a smaller intrinsic scatter ofmore » 0.28 dex calibrated against RM masses, (2) it is extremely simple to use in practice, without any need to decompose the spectrum, and (3) it produces unambiguous and highly repeatable results even with low signal-to-noise spectra. The combination of the two luminosities can also cancel out, to some extent, systematic luminosity errors potentially introduced by uncertainties in distance or flux calibration. In addition, we recalibrated the traditional SE mass estimators using broad Hβ FWHM and monochromatic continuum luminosity at 5100 Å (L {sub 5100}). We found that using the best-fit slopes on FWHM and L {sub 5100} (derived from fitting the BLR radius-luminosity relation and the correlation between rms line dispersion and SE FWHM, respectively) rather than simple assumptions (e.g., 0.5 for L {sub 5100} and 2 for FWHM) leads to more precise SE mass estimates, improving the intrinsic scatter from 0.41 dex to 0.36 dex with respect to the RM masses. We compared different estimators and discussed their applications to the Sloan Digital Sky Survey quasar sample. Due to the limitations of the current RM sample, application of any SE recipe calibrated against RM masses to distant quasars should be treated with caution.« less

The Sizes of z ˜ 6-8 Lensed Galaxies from the Hubble Frontier Fields Abell 2744 Data

NASA Astrophysics Data System (ADS)

Kawamata, Ryota; Ishigaki, Masafumi; Shimasaku, Kazuhiro; Oguri, Masamune; Ouchi, Masami

2015-05-01

We investigate the sizes of z ˜ 6-8 dropout galaxies using the complete data of the Abell 2744 cluster and parallel fields in the Hubble Frontier Fields program. By directly fitting light profiles of observed galaxies with lensing-distorted Sérsic profiles on the image plane with the glafic software, we accurately measure intrinsic sizes of 31 z ˜ 6-7 and 8 z˜ 8 galaxies, including those as faint as {{M}UV}≃ -16.6. We find that half-light radii re positively correlates with UV luminosity at each redshift, although the correlation is not very tight. The largest ({{r}e}\\gt 0.8 kpc) galaxies are mostly red in UV color while the smallest ({{r}e}\\lt 0.08 kpc) ones tend to be blue. We also find that galaxies with multiple cores tend to be brighter. Combined with previous results at 2.5≲ z≲ 12, our result confirms that the average {{r}e} of bright ((0.3-1)Lz=3*) galaxies scales as {{r}e}\\propto {{≤ft( 1+z \\right)}-m} with m=1.24+/- 0.1. We find that the ratio of re to virial radius is virtually constant at 3.3 ± 0.1% over a wide redshift range, where the virial radii of hosting dark matter halos are derived based on the abundance matching. This constant ratio is consistent with the disk formation model by Mo et al. with {{j}d}˜ {{m}d}, where jd and md are the fractions of the angular momentum and mass within halos confined in the disks. A comparison with various types of local galaxies indicates that our galaxies are most similar to circumnuclear star-forming regions of barred galaxies in the sense that a sizable amount of stars are forming in a very small area.

Statistical Physics of Colloidal Dispersions.

NASA Astrophysics Data System (ADS)

Canessa, E.

Available from UMI in association with The British Library. Requires signed TDF. This thesis is concerned with the equilibrium statistical mechanics of colloidal dispersions which represent useful model systems for the study of condensed matter physics; namely, charge stabilized colloidal dispersions and polymer stabilized colloidal dispersions. A one-component macroparticle approach is adopted in order to treat the macroscopic and microscopic properties of these systems in a simple and comprehensive manner. The thesis opens with the description of the nature of the colloidal state before reviewing some basic definitions and theory in Chapter II. In Chapter III a variational theory of phase equilibria based on the Gibbs-Bogolyobov inequality is applied to sterically stabilized colloidal dispersions. Hard spheres are chosen as the reference system for the disordered phases while an Einstein model is used for the ordered phases. The new choice of pair potential, taken for mathematical convenience, is a superposition of two Yukawa functions. By matching a double Yukawa potential to the van der Waals attractive potential at different temperatures and introducing a purely temperature dependent coefficient to the repulsive part, a rich variety of observed phase separation phenomena is qualitatively described. The behaviour of the potential is found to be consistent with a small decrease of the polymer layer thickness with increasing temperature. Using the same concept of a collapse transition the non-monotonic second virial coefficient is also explained and quantified. It is shown that a reduction of the effective macroparticle diameter with increasing temperature can only be partially examined from the point of view of a (binary-) polymer solution theory. This chapter concludes with the description of the observed, reversible, depletion flocculation behaviour. This is accomplished by using the variational formalism and by invoking the double Yukawa potential to allow changes of the depletion attraction with free polymer concentration. Chapter IV deals with the contributions of pairwise additive and volume dependent forces to the free energy of charge stabilized colloidal dispersions. To a first approximation the extra volume dependent contributions due to the chemical equilibrium and counterion-macroion coupling are treated in a one-component plasma approach. Added salt is treated as an ionized gas within the Debye-Huckel theory of electrolytes. In order to set this approach on a quantitative basis the existence of an equilibrium lattice with a small shear modulus is examined. Structural phase transitions in these systems are also analysed theoretically as a function of added electrolyte.

Dependence of Some Properties of Groups on Group Local Number Density

NASA Astrophysics Data System (ADS)

Deng, Xin-Fa; Wu, Ping

2014-09-01

In this study we investigate the dependence of projected size Sizesky, and rms deviation σR of projected distance in the sky from the group center, rms velocities σV , and virial radius RVir of groups on group local number density. In the volume-limited group samples, it is found that groups in high density regions preferentially have larger Sizesky, σR , σV , and RVir than ones in low density regions.

Boundary charges and integral identities for solitons in (d + 1)-dimensional field theories

NASA Astrophysics Data System (ADS)

Gudnason, Sven Bjarke; Gao, Zhifeng; Yang, Yisong

2017-12-01

We establish a 3-parameter family of integral identities to be used on a class of theories possessing solitons with spherical symmetry in d spatial dimensions. The construction provides five boundary charges that are related to certain integrals of the profile functions of the solitons in question. The framework is quite generic and we give examples of both topological defects (like vortices and monopoles) and topological textures (like Skyrmions) in 2 and 3 dimensions. The class of theories considered here is based on a kinetic term and three functionals often encountered in reduced Lagrangians for solitons. One particularly interesting case provides a generalization of the well-known Pohozaev identity. Our construction, however, is fundamentally different from scaling arguments behind Derrick's theorem and virial relations. For BPS vortices, we find interestingly an infinity of integrals simply related to the topological winding number.

Origin of the fundamental plane of elliptical galaxies in the Coma cluster without fine-tuning

NASA Astrophysics Data System (ADS)

Chiu, Mu-Chen; Ko, Chung-Ming; Shu, Chenggang

2017-03-01

Thirty years after the discovery of the fundamental plane, explanations of the tilt of the fundamental plane with respect to the virial plane are still in need of fine-tuning. In this paper, we try to explore the origin of this tilt from the perspective of modified Newtonian dynamics (MOND) by applying the 16 Coma galaxies available in J. Thomas et al. [Mon. Not. R. Astron. Soc. 415, 545 (2011), 10.1111/j.1365-2966.2011.18725.x]. Based on the mass models that can reproduce de Vaucouleurs' law closely, we find that the tilt of the traditional fundamental plane is naturally explained by the simple form of the MONDian interpolating function, if we assume a well motivated choice of anisotropic velocity distribution, and adopt the Kroupa or Salpeter stellar mass-to-light ratio. Our analysis does not necessarily rule out a varying stellar mass-to-light ratio.

Open Cluster Dynamics via Fundamental Plane

NASA Astrophysics Data System (ADS)

Lin, Chien-Cheng; Pang, Xiao-Ying

2018-04-01

Open clusters (OCs) are important objects for stellar dynamics studies. The short survival timescale of OCs makes them closely related to the formation of Galactic field stars. We motivate to investigate the dynamical evolution of OCs on the aspect of internal effect and the external influence. Firstly, we make use of the known OC catalog to obtain OCs masses, effective radii. Additionally, we estimate OCs kinematics properties by OC members cross-matched with radial velocity and metallicity from SDSSIV/APOGEE2. We then establish the fundamental plane of OCs based on the radial velocity dispersion, the effective radius, and average surface brightness. The deviation of the fundamental plane from the Virial Plane, so called the tilt, and the r.m.s. dispersion of OCs around the average plane are used to indicate the dynamical status of OCs. Parameters of the fitted plane will vary with cluster age and distance.

Protein Stability in Mixed Solvents: A Balance of Contact Interaction and Excluded Volume

PubMed Central

Schellman, John A.

2003-01-01

Changes in excluded volume and contact interaction with the surface of a protein have been suggested as mechanisms for the changes in stability induced by cosolvents. The aim of the present paper is to present an analysis that combines both effects in a quantitative manner. The result is that both processes are present in both stabilizing and destabilizing interactions and neither can be ignored. Excluded volume was estimated using accessible surface area calculations of the kind introduced by Lee and Richards. The change in excluded volume on unfolding, ΔX, is quite large. For example, ΔX for ribonuclease is 6.7 L in urea and ∼16 L in sucrose. The latter number is greater than the molar volume of the protein. Direct interaction with the protein is represented as the solvent exchange mechanism, which differs from ordinary association theory because of the weakness of the interaction and the high concentrations of cosolvents. The balance between the two effects and their contribution to overall stability are most simply presented as bar diagrams as in Fig. 3. Our finding for five proteins is that excluded volume contributes to the stabilization of the native structure and that contact interaction contributes to destabilization. This is true for five proteins and four cosolvents including both denaturants and osmolytes. Whether a substance stabilizes a protein or destabilizes it depends on the relative size of these two contributions. The constant for the cosolvent contact with the protein is remarkably uniform for four of the proteins, indicating a similarity of groups exposed during unfolding. One protein, staphylococcus nuclease, is anomalous in almost all respects. In general, the strength of the interaction with guanidinium is about twice that of urea, which is about twice that of trimethylamine-N-oxide and sucrose. Arguments are presented for the use of volume fractions in equilibrium equations and the ignoring of activity coefficients of the cosolvent. It is shown in the Appendix that both the excluded volume and the direct interaction can be extracted in a unified way from the McMillan-Mayer formula for the second virial coefficient. PMID:12829469

Nonzero Ideal Gas Contribution to the Surface Tension of Water.

PubMed

Sega, Marcello; Fábián, Balázs; Jedlovszky, Pál

2017-06-15

Surface tension, the tendency of fluid interfaces to behave elastically and minimize their surface, is routinely calculated as the difference between the lateral and normal components of the pressure or, invoking isotropy in momentum space, of the virial tensor. Here we show that the anisotropy of the kinetic energy tensor close to a liquid-vapor interface can be responsible for a large part of its surface tension (about 15% for water, independent from temperature).

Nearby groups of galaxies in the Hercules-Bootes constellations

NASA Astrophysics Data System (ADS)

Karachentsev, I. D.; Kashibadze, O. G.; Karachentseva, V. E.

2017-04-01

We consider a sample of 412 galaxies with radial velocities $V_{\\rm LG} < 2500$ km s$^{-1}$ situated in the sky region of ${\\rm RA}=13^h\\hspace{-0.4em}.\\,0$ ... $19^h\\hspace{-0.4em}.\\,0$, ${\\rm Dec}=+10^{\\circ}$ ... $+40^{\\circ}$ between the Local Void and the Supergalactic plane. One hundred and eighty-one of them have individual distance estimates. Peculiar velocities of the galaxies as a function of Supergalactic latitude SGB show signs of Virgocentric infall at $SGB < 10^{\\circ}$ and motion from the Local Void at $SGB > 60^{\\circ}$. A half of the Hercules-Bootes galaxies belong to 17 groups and 29 pairs, with the richest group around NGC5353. A typical group is characterized by the velocity dispersion of $67$ km s$^{-1}$, the harmonic radius of $182$ kpc, the stellar mass of $4.3 \\times10^{10} M_{\\odot}$ and the virial-to-stellar mass ratio of $32$. The binary galaxies have the mean radial velocity difference of $37$ km s$^{-1}$, the projected separation of $96$ kpc, the mean integral stellar mass of $2.6\\times 10^9 M_{\\odot}$ and the mean virial-to-stellar mass ratio of about $8$. The total dark-matter-to-stellar mass ratio in the considered sky region amounts to $37$ being almost the same as that in the Local Volume.

Origin of weak lensing convergence peaks

NASA Astrophysics Data System (ADS)

Liu, Jia; Haiman, Zoltán

2016-08-01

Weak lensing convergence peaks are a promising tool to probe nonlinear structure evolution at late times, providing additional cosmological information beyond second-order statistics. Previous theoretical and observational studies have shown that the cosmological constraints on Ωm and σ8 are improved by a factor of up to ≈2 when peak counts and second-order statistics are combined, compared to using the latter alone. We study the origin of lensing peaks using observational data from the 154 deg2 Canada-France-Hawaii Telescope Lensing Survey. We found that while high peaks (with height κ >3.5 σκ , where σκ is the rms of the convergence κ ) are typically due to one single massive halo of ≈1 015M⊙ , low peaks (κ ≲σκ ) are associated with constellations of 2-8 smaller halos (≲1 013M⊙ ). In addition, halos responsible for forming low peaks are found to be significantly offset from the line of sight towards the peak center (impact parameter ≳ their virial radii), compared with ≈0.25 virial radii for halos linked with high peaks, hinting that low peaks are more immune to baryonic processes whose impact is confined to the inner regions of the dark matter halos. Our findings are in good agreement with results from the simulation work by Yang et al. [Phys. Rev. D 84, 043529 (2011)].

AMR Studies of Star Formation: Simulations and Simulated Observations

NASA Astrophysics Data System (ADS)

Offner, Stella; McKee, C. F.; Klein, R. I.

2009-01-01

Molecular clouds are typically observed to be approximately virialized with gravitational and turbulent energy in balance, yielding a star formation rate of a few percent. The origin and characteristics of the observed supersonic turbulence are poorly understood, and without continued energy injection the turbulence is predicted to decay within a cloud dynamical time. Recent observations and analytic work have suggested a strong connection between the initial stellar mass function, the core mass function, and turbulence characteristics. The role of magnetic fields in determining core lifetimes, shapes, and kinematic properties remains hotly debated. Simulations are a formidable tool for studying the complex process of star formation and addressing these puzzles. I present my results modeling low-mass star formation using the ORION adaptive mesh refinement (AMR) code. I investigate the properties of forming cores and protostars in simulations in which the turbulence is driven to maintain virial balance and where it is allowed to decay. I will discuss simulated observations of cores in dust emission and in molecular tracers and compare to observations of local star-forming clouds. I will also present results from ORION cluster simulations including flux-limited diffusion radiative transfer and show that radiative feedback, even from low-mass stars, has a significant effect on core fragmentation, disk properties, and the IMF. Finally, I will discuss the new simulation frontier of AMR multigroup radiative transfer.

MEASURING THE LUMINOSITY AND VIRIAL BLACK HOLE MASS DEPENDENCE OF QUASAR–GALAXY CLUSTERING AT z ∼ 0.8

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

Krolewski, Alex G.; Eisenstein, Daniel J., E-mail: akrolewski@college.harvard.edu

2015-04-10

We study the dependence of quasar clustering on quasar luminosity and black hole mass by measuring the angular overdensity of photometrically selected galaxies imaged by the Wide-field Infrared Survey Explorer (WISE) about z ∼ 0.8 quasars from SDSS. By measuring the quasar–galaxy cross-correlation function and using photometrically selected galaxies, we achieve a higher density of tracer objects and a more sensitive detection of clustering than measurements of the quasar autocorrelation function. We test models of quasar formation and evolution by measuring the luminosity dependence of clustering amplitude. We find a significant overdensity of WISE galaxies about z ∼ 0.8 quasarsmore » at 0.2–6.4 h{sup −1} Mpc in projected comoving separation. We find no appreciable increase in clustering amplitude with quasar luminosity across a decade in luminosity, and a power-law fit between luminosity and clustering amplitude gives an exponent of −0.01 ± 0.06 (1 σ error). We also fail to find a significant relationship between clustering amplitude and black hole mass, although our dynamic range in true mass is suppressed due to the large uncertainties in virial black hole mass estimates. Our results indicate that a small range in host dark matter halo mass maps to a large range in quasar luminosity.« less

Was Star Formation Suppressed in High-Redshift Minihalos?

NASA Astrophysics Data System (ADS)

Haiman, Zoltán; Bryan, Greg L.

2006-10-01

The primordial gas in the earliest dark matter halos, collapsing at redshifts z~20, with masses Mhalo~106 Msolar and virial temperatures Tvir<104 K, relied on the presence of molecules for cooling. Several theoretical studies have suggested that gas contraction and star formation in these minihalos was suppressed by radiative, chemical, thermal, and dynamical feedback processes. The recent measurement by the Wilkinson Microwave Anisotropy Probe (WMAP) of the optical depth to electron scattering, τ~0.09+/-0.03, provides the first empirical evidence for this suppression. The new WMAP result is consistent with vanilla models of reionization, in which ionizing sources populate cold dark matter halos down to a virial temperature of Tvir=104 K. On the other hand, we show that in order to avoid overproducing the optical depth, the efficiency for the production of ionizing photons in minihalos must have been about an order of magnitude lower than expected from massive metal-free stars and lower than the efficiency in large halos that can cool via atomic hydrogen (Tvir>104 K). This conclusion is insensitive to assumptions about the efficiency of ionizing photon production in the large halos, as long as reionization ends by z=6, as required by the spectra of bright quasars at z<~6. Our conclusion is strengthened if the clumping of the ionized gas evolves with redshift, as suggested by semianalytical predictions and three-dimensional numerical simulations.

A NEWLY FORMING COLD FLOW PROTOGALACTIC DISK, A SIGNATURE OF COLD ACCRETION FROM THE COSMIC WEB

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

Martin, D. Christopher; Matuszewski, Mateusz; Morrissey, Patrick

How galaxies form from, and are fueled by, gas from the intergalactic medium (IGM) remains one of the major unsolved problems in galaxy formation. While the classical Cold Dark Matter paradigm posits galaxies forming from cooling virialized gas, recent theory and numerical simulations have highlighted the importance of cold accretion flows—relatively cool ( T ∼ few × 104 K) unshocked gas streaming along filaments into dark matter halos, including hot, massive, high-redshift halos. These flows are thought to deposit gas and angular momentum into the circumgalactic medium resulting in disk- or ring-like structures, eventually coalescing into galaxies forming at filamentarymore » intersections. We earlier reported a bright, Ly α emitting filament near the QSO HS1549+19 at redshift z = 2.843 discovered with the Palomar Cosmic Web Imager. We now report that the bright part of this filament is an enormous ( R > 100 kpc) rotating structure of hydrogen gas with a disk-like velocity profile consistent with a 4 × 10{sup 12} M {sub ⊙} halo. The orbital time of the outer part of the what we term a “protodisk” is comparable to the virialization time and the age of the universe at this redshift. We propose that this protodisk can only have recently formed from cold gas flowing directly from the cosmic web.« less

The Global Evolution of Giant Molecular Clouds. I. Model Formulation and Quasi-Equilibrium Behavior

NASA Astrophysics Data System (ADS)

Krumholz, Mark R.; Matzner, Christopher D.; McKee, Christopher F.

2006-12-01

We present semianalytic dynamical models for giant molecular clouds evolving under the influence of H II regions launched by newborn star clusters. In contrast to previous work, we neither assume that clouds are in virial or energetic equilibrium, nor do we ignore the effects of star formation feedback. The clouds, which we treat as spherical, can expand and contract homologously. Photoionization drives mass ejection; the recoil of cloud material both stirs turbulent motions and leads to an effective confining pressure. The balance between these effects and the decay of turbulent motions through isothermal shocks determines clouds' dynamical and energetic evolution. We find that for realistic values of the rates of turbulent dissipation, photoevaporation, and energy injection by H II regions, the massive clouds where most molecular gas in the Galaxy resides live for a few crossing times, in good agreement with recent observational estimates that large clouds in Local Group galaxies survive roughly 20-30 Myr. During this time clouds remain close to equilibrium, with virial parameters of 1-3 and column densities near 1022 H atoms cm-2, also in agreement with observed cloud properties. Over their lives they convert 5%-10% of their mass into stars, after which point most clouds are destroyed when a large H II region unbinds them. In contrast, small clouds like those found in the solar neighborhood only survive ~1 crossing time before being destroyed.

Synthesis/literature review for determining structural layer coefficients (SLC) of bases.

DOT National Transportation Integrated Search

2014-12-01

FDOTs current method of determining a base material structural layer coefficient (SLC) is detailed in the : Materials Manual, Chapter 2.1, Structural Layer Coefficients for Flexible Pavement Base Materials. : Currently, any new base material not a...

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.

PubMed

Chaudhari, Mangesh I; Rempe, Susan B; Asthagiri, D; Tan, L; Pratt, L R

2016-03-03

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar-Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar-Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2's also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. This is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.

Relationship between lignocellulosic biomass dissolution and physicochemical properties of ionic liquids composed of 3-methylimidazolium cations and carboxylate anions

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

Moyer, Preenaa; Smith, Micholas Dean; Abdoulmoumine, Nourredine

The ionic liquid (IL) 1-ethyl-3-methylimidazolium acetate ([EMIM]Acetate) has been widely used for biomass processing, i.e., to pretreat, activate, or fractionate lignocellulosic biomass to produce soluble sugars and lignin. However, this IL does not achieve high biomass solubility, therefore minimizing the efficiency of biomass processing. In this paper, [EMIM]Acetate and three other ILs composed of different 3-methylimidazolium cations and carboxylate anions ([EMIM]Formate, 1-allyl-3-methylimidazolium ([AMIM]) formate, and [AMIM]Acetate) were analyzed to relate their physicochemical properties to their biomass solubility performance. While all four ILs are able to dissolve hybrid poplar under fairly mild process conditions (80 °C and 100 RPM stirring), [AMIM]Formatemore » and [AMIM]Acetate have particularly increased biomass solubility of 40 and 32%, respectively, relative to [EMIM]Acetate. Molecular dynamics simulations suggest that strong interactions between IL and specific plant biopolymers may contribute to this enhanced solubilization, as the calculated second virial coefficients between ILs and hemicellullose are most favorable for [AMIM]Formate, matching the trend of the experimental solubility measurements. The simulations also reveal that the interactions between the ILs and hemicellulose are an important factor in determining the overall biomass solubility, whereas lignin–IL interactions were not found to vary significantly, consistent with literature. Finally, the combined experimental and simulation studies identify [AMIM]Formate as an efficient biomass solvent and explain its efficacy, suggesting a new approach to rationally select ionic liquid solvents for lignocellulosic deconstruction.« less

Local conformation and intermolecular interaction of rigid ring polymers are not always the same as the linear analogue: cyclic amylose tris(phenylcarbamate) in Θ solvents.

PubMed

Asano, Natsuki; Kitamura, Shinichi; Terao, Ken

2013-08-15

Small-angle X-ray scattering and static and dynamic light scattering measurements were made for cyclic amylose tris(phenylcarbamate) (cATPC) of which weight-average molar mass M(w) ranges from 1.3 × 10(4) to 1.5 × 10(5) to determine their z-average mean square radius of gyration z, particle scattering function P(q), hydrodynamic radius R(H), and second virial coefficient A2 in methyl acetate (MEA), ethyl acetate (EA), and 4-methyl-2-pentanone (MIBK). The obtained z, P(q), and R(H) data were analyzed in terms of the wormlike ring to estimate the helix pitch per residue h and the Kuhn segment length λ(-1) (the stiffness parameter, twice the persistence length). Both h and λ(-1) for cATPC in MEA, EA, and MIBK are smaller than those for linear amylose tris(phenylcarbamate) (ATPC) in the corresponding solvent and the discrepancy becomes more significant with increasing the molar volume of the solvent. This indicates that not every rigid ring has the same local helical structure and chain stiffness as that for the linear polymer in the M(w) range investigated while infinitely long ring chains should have the same local conformation. This conformational difference also affects A2. In actuality, negative A2 was observed for cATPC in MIBK at the Θ temperature of linear ATPC whereas intermolecular topological interaction of ring polymers increases A2.

Impact of short range hydrophobic interactions and long range electrostatic forces on the aggregation kinetics of a monoclonal antibody and a dual-variable domain immunoglobulin at low and high concentrations.

PubMed

Kumar, Vineet; Dixit, Nitin; Zhou, Liqiang Lisa; Fraunhofer, Wolfgang

2011-12-12

The purpose of this work was to determine the nature of long and short-range forces governing protein aggregation kinetics at low and high concentrations for a monoclonal antibody (IgG1) and a dual-variable-domain immunoglobulin (DVD-Ig). Protein-protein interactions (PPI) were studied under dilute conditions by utilizing the methods of static (B(22)) and dynamic light scattering (k(D)). PPI in solutions containing minimal ionic strengths were characterized to get detailed insights into the impact of ionic strength on aggregation. Microcalorimetry and susceptibility to denature at air-liquid interface were used to assess the tertiary structure and quiescent stability studies were conducted to study aggregation characteristics. Results for IgG1 showed that electrostatic interactions governed protein aggregation kinetics both under dilute and concentrated conditions (i.e., 5 mg/mL and 150 mg/mL). For DVD-Ig molecules, on the other hand, although electrostatic interactions governed protein aggregation under dilute conditions, hydrophobic forces clearly determined the kinetics at high concentrations. This manuscript shows for the first time that short-range hydrophobic interactions can outweigh electrostatic forces and play an important role in determining protein aggregation at high concentrations. Additionally, results show that although higher-order virial coefficients become significant under low ionic strength conditions, removal of added charges may be used to enhance the aggregation stability of dilute protein formulations. Copyright © 2011 Elsevier B.V. All rights reserved.

Virus assembly occurs following a pH- or Ca2+-triggered switch in the thermodynamic attraction between structural protein capsomeres.

PubMed

Chuan, Yap P; Fan, Yuan Y; Lua, Linda H L; Middelberg, Anton P J

2010-03-06

Viral self-assembly is of tremendous virological and biomedical importance. Although theoretical and crystallographic considerations suggest that controlled conformational change is a fundamental regulatory mechanism in viral assembly, direct proof that switching alters the thermodynamic attraction of self-assembling components has not been provided. Using the VP1 protein of polyomavirus, we report a new method to quantitatively measure molecular interactions under conditions of rapid protein self-assembly. We show, for the first time, that triggering virus capsid assembly through biologically relevant changes in Ca(2+) concentration, or pH, is associated with a dramatic increase in the strength of protein molecular attraction as quantified by the second virial coefficient (B(22)). B(22) decreases from -2.3 x 10(-4) mol ml g(-2) (weak protein-protein attraction) to -2.4 x 10(-3) mol ml g(-2) (strong protein attraction) for metastable and Ca(2+)-triggered self-assembling capsomeres, respectively. An assembly-deficient mutant (VP1CDelta63) is conversely characterized by weak protein-protein repulsion independently of chemical change sufficient to cause VP1 assembly. Concomitant switching of both VP1 assembly and thermodynamic attraction was also achieved by in vitro changes in ammonium sulphate concentration, consistent with protein salting-out behaviour. The methods and findings reported here provide new insight into viral assembly, potentially facilitating the development of new antivirals and vaccines, and will open the way to a more fundamental physico-chemical description of complex protein self-assembly systems.

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

Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. In this paper, we present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numericalmore » results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B 2. Those B 2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B 2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B 2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B 2 becomes more attractive with increasing temperature.« less

Characterizing protein-protein-interaction in high-concentration monoclonal antibody systems with the quartz crystal microbalance.

PubMed

Hartl, Josef; Peschel, Astrid; Johannsmann, Diethelm; Garidel, Patrick

2017-12-13

Making use of a quartz crystal microbalance (QCM), concentrated solutions of therapeutic antibodies were studied with respect to their behavior under shear excitation with frequencies in the MHz range. At high protein concentration and neutral pH, viscoelastic behavior was found in the sense that the storage modulus, G', was nonzero. Fits of the frequency dependence of G'(ω) and G''(ω) (G'' being the loss modulus) using the Maxwell-model produced good agreement with the experimental data. The fit parameters were the relaxation time, τ, and the shear modulus at the inverse relaxation time, G* (at the "cross-over frequency" ω C = 1/τ). The influence of two different pharmaceutical excipients (histidine and citrate) was studied at variable concentrations of the antibody and variable pH. In cases, where viscoelasticity was observed, G* was in the range of a few kPa, consistent with entropy-driven interactions. τ was small at low pH, where the antibody carries a positive charge. τ increased with increasing pH. The relaxation time τ was found to be correlated with other parameters quantifying protein-protein interactions, namely the steady shear viscosity (η), the second osmotic virial coefficient as determined with both self-interaction chromatography (B 22,SIC ) and static light scattering (B 22,SLS ), and the diffusion interaction parameter as determined with dynamic light scattering (k D ). While B 22 and k D describe protein-protein interactions in diluted samples, the QCM can be applied to concentrated solutions, thereby being sensitive to higher-order protein-protein interactions.

Molecular theory and the effects of solute attractive forces on hydrophobic interactions

DOE PAGES

Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; ...

2015-12-22

The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. In this paper, we present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numericalmore » results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B 2. Those B 2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B 2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B 2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B 2 becomes more attractive with increasing temperature.« less

Understanding the dissolution of α-zein in aqueous ethanol and acetic acid solutions.

PubMed

Li, Yunqi; Li, Ji; Xia, Qiuyang; Zhang, Boce; Wang, Qin; Huang, Qingrong

2012-10-04

Zein is a corn prolamin that has broad industrial applications because of its unique physical properties. Currently, the high cost of extraction and purification, which is directly related to the dispersion of zein in different solvents, is the major bottleneck of the zein industry. Solution behaviors of zein have been studied for a long time. However, the physical nature of zein in different solvents remains unclear. In this study, small-angle X-ray scattering (SAXS), static light scattering (SLS), and rheology were combined to study the structure and protein-solvent interaction of α-zein in both acetic acid and aqueous ethanol solutions. We found that the like-dissolve-like rule, the partial unfolding, and the protonation of zein are all critical to understanding the solution behaviors. Zein holds an elongated conformation (i.e., prolate ellipsoid) in all solutions, as revealed from SAXS data. There is an "aging effect" for zein in aqueous ethanol solutions, as evidenced by the transition of Newtonian rheological profiles for fresh zein solutions to the non-Newtonian shear thinning behavior for zein solutions after storage at room temperature for 24 h. Such shear thinning behavior becomes more pronounced for zein solutions at higher concentrations. The SLS results clearly show that acetic acid is a better solvent to dissolve zein than aqueous ethanol solution, as supported by a more negative second virial coefficient. This is majorly caused by the protonation of the protein, which was further verified by the dissolution of zein in water (a nonsolvent for zein) with the addition of acids.

Van der Waals equation of state revisited: importance of the dispersion correction.

PubMed

de Visser, Sam P

2011-04-28

One of the most basic equations of state describing nonideal gases and liquids is the van der Waals equation of state, and as a consequence, it is generally taught in most first year undergraduate chemistry courses. In this work, we show that the constants a and b in the van der Waals equation of state are linearly proportional to the polarizability volume of the molecules in a gas or liquid. Using this information, a new thermodynamic one-parameter equation of state is derived that contains experimentally measurable variables and physics constants only. This is the first equation of state apart from the Ideal Gas Law that contains experimentally measurable variables and physics constants only, and as such, it may be a very useful and practical equation for the description of dilute gases and liquids. The modified van der Waals equation of state describes pV as the sum of repulsive and attractive intermolecular interaction energies that are represented by an exponential repulsion function between the electron clouds of the molecules and a London dispersion component, respectively. The newly derived equation of state is tested against experimental data for several gas and liquid examples, and the agreement is satisfactory. The description of the equation of state as a one-parameter function also has implications on other thermodynamic functions, such as critical parameters, virial coefficients, and isothermal compressibilities. Using our modified van der Waals equation of state, we show that all of these properties are a function of the molecular polarizability volume. Correlations of experimental data confirm the derived proportionalities.

Coarse-grained molecular dynamics simulations of depletion-induced interactions for soft matter systems

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

Shendruk, Tyler N., E-mail: tyler.shendruk@physics.ox.ac.uk; Bertrand, Martin; Harden, James L.

2014-12-28

Given the ubiquity of depletion effects in biological and other soft matter systems, it is desirable to have coarse-grained Molecular Dynamics (MD) simulation approaches appropriate for the study of complex systems. This paper examines the use of two common truncated Lennard-Jones (Weeks-Chandler-Andersen (WCA)) potentials to describe a pair of colloidal particles in a thermal bath of depletants. The shifted-WCA model is the steeper of the two repulsive potentials considered, while the combinatorial-WCA model is the softer. It is found that the depletion-induced well depth for the combinatorial-WCA model is significantly deeper than the shifted-WCA model because the resulting overlap ofmore » the colloids yields extra accessible volume for depletants. For both shifted- and combinatorial-WCA simulations, the second virial coefficients and pair potentials between colloids are demonstrated to be well approximated by the Morphometric Thermodynamics (MT) model. This agreement suggests that the presence of depletants can be accurately modelled in MD simulations by implicitly including them through simple, analytical MT forms for depletion-induced interactions. Although both WCA potentials are found to be effective generic coarse-grained simulation approaches for studying depletion effects in complicated soft matter systems, combinatorial-WCA is the more efficient approach as depletion effects are enhanced at lower depletant densities. The findings indicate that for soft matter systems that are better modelled by potentials with some compressibility, predictions from hard-sphere systems could greatly underestimate the magnitude of depletion effects at a given depletant density.« less

Influence of hydrophobic micelle structure on crystallization of the photosynthetic RC-LH1-PufX complex from Rhodobacter blasticus.

PubMed

Barret, Laurie-Anne; Barrot-Ivolot, Cherone; Raynal, Simon; Jungas, Colette; Polidori, Ange; Bonneté, Françoise

2013-07-25

Small angle X-ray scattering (SAXS) experiments are performed on two non-ionic surfactants, the dodecyl β-maltoside (DDβM) and the propyl(bi)cyclohexyl α-maltoside (PCCαM), a maltoside derivative containing a rigid bicyclohexyl group as hydrophobic chain, in order to compare the influence of both hydrophobic moiety structure and anomeric form on micelle form factors and intermicellar interactions relevant for membrane protein crystallization. Density and refractive index measurements were performed in order to determine volumetric and optical properties of surfactants, essential for determination of micelle molar masses by both SAXS and SEC-MALLS. SAXS form factors were analyzed by Guinier approximation and inverse Fourier transformation, to obtain the radius of gyration (RG) and the pair distribution function (P(r)) of each surfactant. Form factor model fitting was also performed to describe the shape and the assembly of both surfactant micelles. Finally, second virial coefficients were measured at different percentages of polyethylene glycol 3350, in order to correlate surfactant intermicellar interactions and RC-LH1-PufX phase diagram. It is thus found that while size, shape, and dimensions of micelles are slightly similar for both surfactants, their molar mass and aggregation number differ significantly. PCCαM are more densely packed than DDβM, which reflects (1) an increase in van der Waals contacts between PCCαM hydrophobic chains in the micelle bulk and (2) a supplementary intermicellar attraction compared to DDβM. Finally addition of PEG, which induces a depletion attraction, decreases the solubility of the RC-LH1-PufX complex in PCCαM.

Entropic depletion in colloidal suspensions and polymer liquids: Role of nanoparticle surface topography

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

Banerjee, Debapriya; Yang, Jian; Schweizer, Kenneth S.

2015-01-01

Here, we employ a hybrid Monte Carlo plus integral equation theory approach to study how dense fluids of small nanoparticles or polymer chains mediate entropic depletion interactions between topographically rough particles where all interaction potentials are hard core repulsion. The corrugated particle surfaces are composed of densely packed beads which present variable degrees of controlled topographic roughness and free volume associated with their geometric crevices. This pure entropy problem is characterized by competing ideal translational and (favorable and unfavorable) excess entropic contributions. Surface roughness generically reduces particle depletion aggregation relative to the smooth hard sphere case. However, the competition betweenmore » ideal and excess packing entropy effects in the bulk, near the particle surface and in the crevices, results in a non-monotonic variation of the particle-monomer packing correlation function as a function of the two dimensionless length scale ratios that quantify the effective surface roughness. As a result, the inter-particle potential of mean force (PMF), second virial coefficient, and spinodal miscibility volume fraction vary non-monotonically with the surface bead to monomer diameter and particle core to surface bead diameter ratios. A miscibility window is predicted corresponding to an optimum degree of surface roughness that completely destroys depletion attraction resulting in a repulsive PMF. Variation of the (dense) matrix packing fraction can enhance or suppress particle miscibility depending upon the amount of surface roughness. Connecting the monomers into polymer chains destabilizes the system via enhanced contact depletion attraction, but the non-monotonic variations with surface roughness metrics persist.« less

Streaming current for particle-covered surfaces: simulations and experiments

NASA Astrophysics Data System (ADS)

Blawzdziewicz, Jerzy; Adamczyk, Zbigniew; Ekiel-Jezewska, Maria L.

2017-11-01

Developing in situ methods for assessment of surface coverage by adsorbed nanoparticles is crucial for numerous technological processes, including controlling protein deposition and fabricating diverse microstructured materials (e.g., antibacterial coatings, catalytic surfaces, and particle-based optical systems). For charged surfaces and particles, promising techniques for evaluating surface coverage are based on measurements of the electrokinetic streaming current associated with ion convection in the double-layer region. We have investigated the dependence of the streaming current on the area fraction of adsorbed particles for equilibrium and random-sequential-adsorption (RSA) distributions of spherical particles, and for periodic square and hexagonal sphere arrays. The RSA results have been verified experimentally. Our numerical results indicate that the streaming current weakly depends on the microstructure of the particle monolayer. Combining simulations with the virial expansion, we provide convenient fitting formulas for the particle and surface contributions to the streaming current as functions of area fractions. For particles that have the same ζ-potential as the surface, we find that surface roughness reduces the streaming current. Supported by NSF Award No. 1603627.

Thermodynamic properties of nitrogen gas derived from measurements of sound speed. [for cryogenic wind tunnels

NASA Technical Reports Server (NTRS)

Younglove, B.; Mccarty, R. D.

1979-01-01

A virial equation of state for nitrogen was determined by use of newly measured speed-of-sound data and existing pressure-density-temperature data in a multiproperty-fitting technique. The experimental data taken were chosen to optimize the equation of state for a pressure range of 0 to 10 atm and for a temperature range of 60 to 350 K. Comparisons are made for thermodynamic properties calculated both from the new equation and from existing equations of state.

Recovering DC coefficients in block-based DCT.

PubMed

Uehara, Takeyuki; Safavi-Naini, Reihaneh; Ogunbona, Philip

2006-11-01

It is a common approach for JPEG and MPEG encryption systems to provide higher protection for dc coefficients and less protection for ac coefficients. Some authors have employed a cryptographic encryption algorithm for the dc coefficients and left the ac coefficients to techniques based on random permutation lists which are known to be weak against known-plaintext and chosen-ciphertext attacks. In this paper we show that in block-based DCT, it is possible to recover dc coefficients from ac coefficients with reasonable image quality and show the insecurity of image encryption methods which rely on the encryption of dc values using a cryptoalgorithm. The method proposed in this paper combines dc recovery from ac coefficients and the fact that ac coefficients can be recovered using a chosen ciphertext attack. We demonstrate that a method proposed by Tang to encrypt and decrypt MPEG video can be completely broken.

Failed Radiatively Accelerated Dusty Outflow Model of the Broad Line Region in Active Galactic Nuclei. I. Analytical Solution

NASA Astrophysics Data System (ADS)

Czerny, B.; Li, Yan-Rong; Hryniewicz, K.; Panda, S.; Wildy, C.; Sniegowska, M.; Wang, J.-M.; Sredzinska, J.; Karas, V.

2017-09-01

The physical origin of the broad line region in active galactic nuclei is still unclear despite many years of observational studies. The reason is that the region is unresolved, and the reverberation mapping results imply a complex velocity field. We adopt a theory-motivated approach to identify the principal mechanism responsible for this complex phenomenon. We consider the possibility that the role of dust is essential. We assume that the local radiation pressure acting on the dust in the accretion disk atmosphere launches the outflow of material, but higher above the disk the irradiation from the central parts causes dust evaporation and a subsequent fallback. This failed radiatively accelerated dusty outflow is expected to represent the material forming low ionization lines. In this paper we formulate simple analytical equations to describe the cloud motion, including the evaporation phase. The model is fully described just by the basic parameters of black hole mass, accretion rate, black hole spin, and viewing angle. We study how the spectral line generic profiles correspond to this dynamic. We show that the virial factor calculated from our model strongly depends on the black hole mass in the case of enhanced dust opacity, and thus it then correlates with the line width. This could explain why the virial factor measured in galaxies with pseudobulges differs from that obtained from objects with classical bulges, although the trend predicted by the current version of the model is opposite to the observed trend.

Spiral Arm Morphology in Cluster Environment

NASA Astrophysics Data System (ADS)

Choi, Isaac Yeoun-Gyu; Ann, Hong Bae

2011-10-01

We examine the dependence of the morphology of spiral galaxies on the environment using the KIAS Value Added Galaxy Catalog (VAGC) which is derived from the Sloan Digital Sky Survey (SDSS) DR7. Our goal is to understand whether the local environment or global conditions dominate in determining the morphology of spiral galaxies. For the analysis, we conduct a morphological classification of galaxies in 20 X-ray selected Abell clusters up to z˜0.06, using SDSS color images and the X-ray data from the Northern ROSAT All-Sky (NORAS) catalog. We analyze the distribution of arm classes along the clustercentric radius as well as that of Hubble types. To segregate the effect of local environment from the global environment, we compare the morphological distribution of galaxies in two X-lay luminosity groups, the low-Lx clusters (Lx < 0.15×1044erg/s) and high-Lx clusters (Lx > 1.8×1044erg/s). We find that the morphology-clustercentric relation prevails in the cluster envirnment although there is a brake near the cluster virial radius. The grand design arms comprise about 40% of the cluster spiral galaxies with a weak morphology-clustercentric radius relation for the arm classes, in the sense that flocculent galaxies tend to increase outward, regardless of the X-ray luminosity. From the cumulative radial distribution of cluster galaxies, we found that the low-Lx clusters are fully virialized while the high-Lx clusters are not.

Estimating the Turn-around Radii of Six Isolated Galaxy Groups in the Local Universe

NASA Astrophysics Data System (ADS)

Lee, Jounghun

2018-03-01

Estimates of the turn-around radii of six isolated galaxy groups in the nearby universe are presented. From the Tenth Data Release of the Sloan Digital Sky Survey, we first select those isolated galaxy groups at redshifts z ≤ 0.05 in the mass range [0.3–1] × {10}14 {h}-1 {M}ȯ whose nearest-neighbor groups are located at distances larger than 15 times their virial radii. Then, we search for a gravitationally interacting web-like structure around each isolated group, which appears as an inclined streak pattern in the anisotropic spatial distribution of the neighboring field galaxies. Out of 59 isolated groups, only seven are found to possess such web-like structures in their neighbor zones, but one of them turns out to be NGC 5353/4, whose turn-around radius was already measured in a previous work and was thus excluded from our analysis. Applying the Turn-around Radius Estimator algorithm devised by Lee et al. to the identified web-like structures of the remaining six target groups, we determine their turn-around radii and show that three out of the six targets have larger turn-around radii than the spherical bound limit predicted by Planck cosmology. We discuss possible sources of the apparent violations of the three groups, including the underestimated spherical bound limit due to the approximation of the turn-around mass by the virial mass.

Detecting dark-matter waves with a network of precision-measurement tools

NASA Astrophysics Data System (ADS)

Derevianko, Andrei

2018-04-01

Virialized ultralight fields (VULFs) are viable cold dark-matter candidates and include scalar and pseudoscalar bosonic fields, such as axions and dilatons. Direct searches for VULFs rely on low-energy precision-measurement tools. While previous proposals have focused on detecting coherent oscillations of the VULF signals at the VULF Compton frequencies for individual devices, here I consider a network of such devices. Virialized ultralight fields are essentially dark-matter waves and as such they carry both temporal and spatial phase information. Thereby, the discovery reach can be improved by using networks of precision-measurement tools. To formalize this idea, I derive a spatiotemporal two-point correlation function for the ultralight dark-matter fields in the framework of the standard halo model. Due to VULFs being Gaussian random fields, the derived two-point correlation function fully determines N -point correlation functions. For a network of ND devices within the coherence length of the field, the sensitivity compared to a single device can be improved by a factor of √{ND}. Further, I derive a VULF dark-matter signal profile for an individual device. The resulting line shape is strongly asymmetric due to the parabolic dispersion relation for massive nonrelativistic bosons. I discuss the aliasing effect that extends the discovery reach to VULF frequencies higher than the experimental sampling rate. I present sensitivity estimates and develop a stochastic field signal-to-noise ratio statistic. Finally, I consider an application of the formalism developed to atomic clocks and their networks.

On The Evidence For Large-Scale Galactic Conformity In The Local Universe

NASA Astrophysics Data System (ADS)

Sin, Larry P. T.; Lilly, Simon J.; Henriques, Bruno M. B.

2017-10-01

We re-examine the observational evidence for large-scale (4 Mpc) galactic conformity in the local Universe, as presented in Kauffmann et al. We show that a number of methodological features of their analysis act to produce a misleadingly high amplitude of the conformity signal. These include a weighting in favour of central galaxies in very high density regions, the likely misclassification of satellite galaxies as centrals in the same high-density regions and the use of medians to characterize bimodal distributions. We show that the large-scale conformity signal in Kauffmann et al. clearly originates from a very small number of central galaxies in the vicinity of just a few very massive clusters, whose effect is strongly amplified by the methodological issues that we have identified. Some of these 'centrals' are likely misclassified satellites, but some may be genuine centrals showing a real conformity effect. Regardless, this analysis suggests that conformity on 4 Mpc scales is best viewed as a relatively short-range effect (at the virial radius) associated with these very large neighbouring haloes, rather than a very long-range effect (at tens of virial radii) associated with the relatively low-mass haloes that host the nominal central galaxies in the analysis. A mock catalogue constructed from a recent semi-analytic model shows very similar conformity effects to the data when analysed in the same way, suggesting that there is no need to introduce new physical processes to explain galactic conformity on 4 Mpc scales.

VIRIAL BLACK HOLE MASS ESTIMATES FOR 280,000 AGNs FROM THE SDSS BROADBAND PHOTOMETRY AND SINGLE-EPOCH SPECTRA

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

Kozłowski, Szymon, E-mail: simkoz@astrouw.edu.pl

2017-01-01

We use the Sloan Digital Sky Survey (SDSS) Quasar Data Release 12 (DR12Q), containing nearly 300,000 active galactic nuclei (AGNs), to calculate the monochromatic luminosities at 5100, 3000, and 1350 Å, derived from the broadband extinction-corrected SDSS magnitudes. After matching these sources to their counterparts from the SDSS Quasar Data Release 7 (DR7Q), we find very high correlations between our luminosities and DR7Q spectra-based luminosities with minute mean offsets (∼0.01 dex) and dispersions of differences of 0.11, 0.10, and 0.12 dex, respectively, across a luminosity range of 2.5 dex. We then estimate the black hole (BH) masses of the AGNsmore » using the broad line region radius–disk luminosity relations and the FWHM of the Mg ii and C iv emission lines, to provide a catalog of 283,033 virial BH mass estimates (132,451 for Mg ii, 213,071 for C iv, and 62,489 for both) along with the estimates of the bolometric luminosity and Eddington ratio for 0.1 <  z  < 5.5 and for roughly a quarter of the sky covered by SDSS. The BH mass estimates from Mg ii turned out to be closely matched to the ones from DR7Q with a dispersion of differences of 0.34 dex across a BH mass range of ∼2 dex. We uncovered a bias in the derived C iv FWHMs from DR12Q as compared to DR7Q, which we correct empirically. The C iv BH mass estimates should be used with caution because the C iv line is known to cause problems in the estimation of BH mass from single-epoch spectra. Finally, after the FWHM correction, the AGN BH mass estimates from C iv closely match the DR7Q ones (with a dispersion of 0.28 dex), and more importantly the Mg ii and C iv BH masses agree internally with a mean offset of 0.07 dex and a dispersion of 0.39 dex.« less

Friends-of-friends galaxy group finder with membership refinement. Application to the local Universe

NASA Astrophysics Data System (ADS)

Tempel, E.; Kipper, R.; Tamm, A.; Gramann, M.; Einasto, M.; Sepp, T.; Tuvikene, T.

2016-04-01

Context. Groups form the most abundant class of galaxy systems. They act as the principal drivers of galaxy evolution and can be used as tracers of the large-scale structure and the underlying cosmology. However, the detection of galaxy groups from galaxy redshift survey data is hampered by several observational limitations. Aims: We improve the widely used friends-of-friends (FoF) group finding algorithm with membership refinement procedures and apply the method to a combined dataset of galaxies in the local Universe. A major aim of the refinement is to detect subgroups within the FoF groups, enabling a more reliable suppression of the fingers-of-God effect. Methods: The FoF algorithm is often suspected of leaving subsystems of groups and clusters undetected. We used a galaxy sample built of the 2MRS, CF2, and 2M++ survey data comprising nearly 80 000 galaxies within the local volume of 430 Mpc radius to detect FoF groups. We conducted a multimodality check on the detected groups in search for subgroups. We furthermore refined group membership using the group virial radius and escape velocity to expose unbound galaxies. We used the virial theorem to estimate group masses. Results: The analysis results in a catalogue of 6282 galaxy groups in the 2MRS sample with two or more members, together with their mass estimates. About half of the initial FoF groups with ten or more members were split into smaller systems with the multimodality check. An interesting comparison to our detected groups is provided by another group catalogue that is based on similar data but a completely different methodology. Two thirds of the groups are identical or very similar. Differences mostly concern the smallest and largest of these other groups, the former sometimes missing and the latter being divided into subsystems in our catalogue. The catalogues are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/588/A14

Simultaneous detection and analysis of optical and ultraviolet broad emission lines in quasars at z 2.2

NASA Astrophysics Data System (ADS)

Bisogni, S.; di Serego Alighieri, S.; Goldoni, P.; Ho, L. C.; Marconi, A.; Ponti, G.; Risaliti, G.

2017-06-01

We studied the spectra of six z 2.2 quasars obtained with the X-shooter spectrograph at the Very Large Telescope. The redshift of these sources and the X-shooter's spectral coverage allow us to cover the rest of the spectral range 1200-7000 Å for the simultaneous detection of optical and ultraviolet lines emitted by the broad-line region. Simultaneous measurements, avoiding issues related to quasars variability, help us understand the connection between the different broad-line region line profiles generally used as virial estimators of black hole masses in quasars. The goal of this work is to compare the different emission lines for each object to check on the reliability of Hα, Mg II and C iv with respect to Hβ. Hα and Mg II linewidths correlate well with Hβ, while C iv shows a poorer correlation, due to the presence of strong blueshifts and asymmetries in the profile. We compared our sample with the only other two whose spectra were taken with the same instrument and for all examined lines our results are in agreement with the ones obtained with X-shooter at z 1.5-1.7. We finally evaluate C III] as a possible substitute of C iv in the same spectral range and find that its behaviour is more coherent with those of the other lines: we believe that, when a high quality spectrum such as the ones we present is available and a proper modelization with the Fe II and Fe III emissions is performed, it is more appropriate to use this line than that of C iv if not corrected for the contamination by non-virialized components. Based on observations collected at the European Organisation for Astronomical Research in the Southern Hemisphere, Chile, under programme 086.B-0320(A).The reduced spectra (FITS files) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/603/A1

Impact of a star formation efficiency profile on the evolution of open clusters

NASA Astrophysics Data System (ADS)

Shukirgaliyev, B.; Parmentier, G.; Berczik, P.; Just, A.

2017-09-01

Aims: We study the effect of the instantaneous expulsion of residual star-forming gas on star clusters in which the residual gas has a density profile that is shallower than that of the embedded cluster. This configuration is expected if star formation proceeds with a given star-formation efficiency per free-fall time in a centrally concentrated molecular gas clump. Methods: We performed direct N-body simulations whose initial conditions were generated by the program "mkhalo" from the package "falcON", adapted for our models. Our model clusters initially had a Plummer profile and are in virial equilibrium with the gravitational potential of the cluster-forming clump. The residual gas contribution was computed based on a local-density driven clustered star formation model. Our simulations included mass loss by stellar evolution and the tidal field of a host galaxy. Results: We find that a star cluster with a minimum global star formation efficiency (SFE) of 15 percent is able to survive instantaneous gas expulsion and to produce a bound cluster. Its violent relaxation lasts no longer than 20 Myr, independently of its global SFE and initial stellar mass. At the end of violent relaxation, the bound fractions of the surviving clusters with the same global SFEs are similar, regardless of their initial stellar mass. Their subsequent lifetime in the gravitational field of the Galaxy depends on their bound stellar masses. Conclusions: We therefore conclude that the critical SFE needed to produce a bound cluster is 15 percent, which is roughly half the earlier estimates of 33 percent. Thus we have improved the survival likelihood of young clusters after instantaneous gas expulsion. Young clusters can now survive instantaneous gas expulsion with a global SFEs as low as the SFEs observed for embedded clusters in the solar neighborhood (15-30 percent). The reason is that the star cluster density profile is steeper than that of the residual gas. However, in terms of the effective SFE, measured by the virial ratio of the cluster at gas expulsion, our results are in agreement with previous studies.

A Massive Prestellar Clump Hosting No High-mass Cores

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

Sanhueza, Patricio; Lu, Xing; Tatematsu, Ken’ichi

The infrared dark cloud (IRDC) G028.23-00.19 hosts a massive (1500 M {sub ⊙}), cold (12 K), and 3.6–70 μ m IR dark clump (MM1) that has the potential to form high-mass stars. We observed this prestellar clump candidate with the Submillimeter Array (∼3.″5 resolution) and Jansky Very Large Array (∼2.″1 resolution) in order to characterize the early stages of high-mass star formation and to constrain theoretical models. Dust emission at 1.3 mm wavelength reveals five cores with masses ≤15 M {sub ⊙}. None of the cores currently have the mass reservoir to form a high-mass star in the prestellar phase.more » If the MM1 clump will ultimately form high-mass stars, its embedded cores must gather a significant amount of additional mass over time. No molecular outflows are detected in the CO (2-1) and SiO (5-4) transitions, suggesting that the SMA cores are starless. By using the NH{sub 3} (1, 1) line, the velocity dispersion of the gas is determined to be transonic or mildly supersonic (Δ V {sub nt}/Δ V {sub th} ∼ 1.1–1.8). The cores are not highly supersonic as some theories of high-mass star formation predict. The embedded cores are four to seven times more massive than the clump thermal Jeans mass and the most massive core (SMA1) is nine times less massive than the clump turbulent Jeans mass. These values indicate that neither thermal pressure nor turbulent pressure dominates the fragmentation of MM1. The low virial parameters of the cores (0.1–0.5) suggest that they are not in virial equilibrium, unless strong magnetic fields of ∼1–2 mG are present. We discuss high-mass star formation scenarios in a context based on IRDC G028.23-00.19, a study case believed to represent the initial fragmentation of molecular clouds that will form high-mass stars.« less

Structure, thermodynamics, and solubility in tetromino fluids.

PubMed

Barnes, Brian C; Siderius, Daniel W; Gelb, Lev D

2009-06-16

To better understand the self-assembly of small molecules and nanoparticles adsorbed at interfaces, we have performed extensive Monte Carlo simulations of a simple lattice model based on the seven hard "tetrominoes", connected shapes that occupy four lattice sites. The equations of state of the pure fluids and all of the binary mixtures are determined over a wide range of density, and a large selection of multicomponent mixtures are also studied at selected conditions. Calculations are performed in the grand canonical ensemble and are analogous to real systems in which molecules or nanoparticles reversibly adsorb to a surface or interface from a bulk reservoir. The model studied is athermal; objects in these simulations avoid overlap but otherwise do not interact. As a result, all of the behavior observed is entropically driven. The one-component fluids all exhibit marked self-ordering tendencies at higher densities, with quite complex structures formed in some cases. Significant clustering of objects with the same rotational state (orientation) is also observed in some of the pure fluids. In all of the binary mixtures, the two species are fully miscible at large scales, but exhibit strong species-specific clustering (segregation) at small scales. This behavior persists in multicomponent mixtures; even in seven-component mixtures of all the shapes there is significant association between objects of the same shape. To better understand these phenomena, we calculate the second virial coefficients of the tetrominoes and related quantities, extract thermodynamic volume of mixing data from the simulations of binary mixtures, and determine Henry's law solubilities for each shape in a variety of solvents. The overall picture obtained is one in which complementarity of both the shapes of individual objects and the characteristic structures of different fluids are important in determining the overall behavior of a fluid of a given composition, with sometimes counterintuitive results. Finally, we note that no sharp phase transitions are observed but that this appears to be due to the small size of the objects considered. It is likely that complex phase behavior may be found in systems of larger polyominoes.

Description of a Computer Program Written for Approach and Landing Test Post Flight Data Extraction of Proximity Separation Aerodynamic Coefficients and Aerodynamic Data Base Verification

NASA Technical Reports Server (NTRS)

Homan, D. J.

1977-01-01

A computer program written to calculate the proximity aerodynamic force and moment coefficients of the Orbiter/Shuttle Carrier Aircraft (SCA) vehicles based on flight instrumentation is described. The ground reduced aerodynamic coefficients and instrumentation errors (GRACIE) program was developed as a tool to aid in flight test verification of the Orbiter/SCA separation aerodynamic data base. The program calculates the force and moment coefficients of each vehicle in proximity to the other, using the load measurement system data, flight instrumentation data and the vehicle mass properties. The uncertainty in each coefficient is determined, based on the quoted instrumentation accuracies. A subroutine manipulates the Orbiter/747 Carrier Separation Aerodynamic Data Book to calculate a comparable set of predicted coefficients for comparison to the calculated flight test data.

Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects

DOE PAGES

Nguyen, Manh Cuong; Yao, Yongxin; Wang, Cai-Zhuang; ...

2018-05-16

The dependence of the magnetocrystalline anisotropy energy (MAE) in MCo 5 (M = Y, La, Ce, Gd) and CoPt on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. We show that for a large variation of SO interaction the MAE in these materials can be well described by the traditional second order perturbation theory. We also show that in these materials the MAE can be both proportional and negatively proportional to the orbital moment anisotropymore » (OMA) of Co atoms. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE, and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem. Finally, such determined sets of parameters of Coulomb correlations can be used in much needed large scale atomistic simulations.« less

Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects

NASA Astrophysics Data System (ADS)

Nguyen, Manh Cuong; Yao, Yongxin; Wang, Cai-Zhuang; Ho, Kai-Ming; Antropov, Vladimir P.

2018-05-01

The dependence of the magnetocrystalline anisotropy energy (MAE) in MCo5 (M  =  Y, La, Ce, Gd) and CoPt on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA  +  U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. We show that for a large variation of SO interaction the MAE in these materials can be well described by the traditional second order perturbation theory. We also show that in these materials the MAE can be both proportional and negatively proportional to the orbital moment anisotropy (OMA) of Co atoms. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE, and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem. Such determined sets of parameters of Coulomb correlations can be used in much needed large scale atomistic simulations.

Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects

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

Nguyen, Manh Cuong; Yao, Yongxin; Wang, Cai-Zhuang

The dependence of the magnetocrystalline anisotropy energy (MAE) in MCo 5 (M = Y, La, Ce, Gd) and CoPt on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U scheme is investigated. A range of parameters suitable for the satisfactory description of key magnetic properties is determined. We show that for a large variation of SO interaction the MAE in these materials can be well described by the traditional second order perturbation theory. We also show that in these materials the MAE can be both proportional and negatively proportional to the orbital moment anisotropymore » (OMA) of Co atoms. Dependence of relativistic effects on Coulomb correlations, applicability of the second order perturbation theory for the description of MAE, and effective screening of the SO interaction in these systems are discussed using a generalized virial theorem. Finally, such determined sets of parameters of Coulomb correlations can be used in much needed large scale atomistic simulations.« less

Defining relative humidity in terms of water activity. Part 1: definition

NASA Astrophysics Data System (ADS)

Feistel, Rainer; Lovell-Smith, Jeremy W.

2017-08-01

Relative humidity (RH) is a quantity widely used in various fields such as metrology, meteorology, climatology or engineering. However, RH is neither uniformly defined, nor do some definitions properly account for deviations from ideal-gas properties, nor is the application range of interest fully covered. In this paper, a new full-range definition of RH is proposed that is based on the thermodynamics of activities in order to include deviations from ideal-gas behaviour. Below the critical point of pure water, at pressures p  <  22.064 MPa and temperatures T  <  647.096 K, RH is rigorously defined as the relative activity (or relative fugacity) of water in humid air. For this purpose, reference states of the relative activity are specified appropriately. Asymptotically, the ideal-gas limit of the new definition is consistent with de-facto standard RH definitions published previously and recommended internationally. Virial approximations are reported for estimating small corrections to the ideal-gas equations.

Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles: Formal and Simulation Results

DOE PAGES

Chialvo, Ariel A.; Vlcek, Lukas

2014-11-01

We present a detailed derivation of the complete set of expressions required for the implementation of an Ewald summation approach to handle the long-range electrostatic interactions of polar and ionic model systems involving Gaussian charges and induced dipole moments with a particular application to the isobaricisothermal molecular dynamics simulation of our Gaussian Charge Polarizable (GCP) water model and its extension to aqueous electrolytes solutions. The set comprises the individual components of the potential energy, electrostatic potential, electrostatic field and gradient, the electrostatic force and the corresponding virial. Moreover, we show how the derived expressions converge to known point-based electrostatic counterpartsmore » when the parameters, defining the Gaussian charge and induced-dipole distributions, are extrapolated to their limiting point values. Finally, we illustrate the Ewald implementation against the current reaction field approach by isothermal-isobaric molecular dynamics of ambient GCP water for which we compared the outcomes of the thermodynamic, microstructural, and polarization behavior.« less

An X-Ray Atlas of Groups of Galaxies

NASA Technical Reports Server (NTRS)

Mulchaey, John S.; Davis, David S.; Mushotzky, Richard F.; Burnstein, David

2003-01-01

A search was conducted for a hot intragroup medium in 10(exp 9) low-redshift galaxy groups observed with the ROSAT PSPC. Evidence for diffuse, extended X-ray emission is found in at least 61 groups. Approximately one-third of these detections have not been previously reported in the literature. Most of the groups are detected out to less than half of the virial radius with ROSAT. Although some spiral-rich groups do contain an intragroup medium, diffuse emission is restricted to groups that contain at least one early-type galaxy.

Free-energy functional of the Debye-Hückel model of simple fluids

NASA Astrophysics Data System (ADS)

Piron, R.; Blenski, T.

2016-12-01

The Debye-Hückel approximation to the free energy of a simple fluid is written as a functional of the pair correlation function. This functional can be seen as the Debye-Hückel equivalent to the functional derived in the hypernetted chain framework by Morita and Hiroike, as well as by Lado. It allows one to obtain the Debye-Hückel integral equation through a minimization with respect to the pair correlation function, leads to the correct form of the internal energy, and fulfills the virial theorem.

The halo Boltzmann equation

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

Biagetti, Matteo; Desjacques, Vincent; Kehagias, Alex

2016-04-01

Dark matter halos are the building blocks of the universe as they host galaxies and clusters. The knowledge of the clustering properties of halos is therefore essential for the understanding of the galaxy statistical properties. We derive an effective halo Boltzmann equation which can be used to describe the halo clustering statistics. In particular, we show how the halo Boltzmann equation encodes a statistically biased gravitational force which generates a bias in the peculiar velocities of virialized halos with respect to the underlying dark matter, as recently observed in N-body simulations.

The Hubble Web: The Dark Matter Problem and Cosmic Strings

NASA Astrophysics Data System (ADS)

Alexander, Stephon

2009-07-01

I propose a reinterpretation of cosmic dark matter in which a rigid network of cosmic strings formed at the end of inflation. The cosmic strings fulfill three functions: At recombination they provide an accretion mechanism for virializing baryonic and warm dark matter into disks. These cosmic strings survive as configurations which thread spiral and elliptical galaxies leading to the observed flatness of rotation curves and the Tully-Fisher relation. We find a relationship between the rotational velocity of the galaxy and the string tension and discuss the testability of this model.

Dilational symmetry-breaking in thermodynamics

NASA Astrophysics Data System (ADS)

Lin, Chris L.; Ordóñez, Carlos R.

2017-04-01

Using thermodynamic relations and dimensional analysis we derive a general formula for the thermodynamical trace 2{ E}-DP for nonrelativistic systems and { E}-DP for relativistic systems, where D is the number of spatial dimensions, in terms of the microscopic scales of the system within the grand canonical ensemble. We demonstrate the formula for several cases, including anomalous systems which develop scales through dimensional transmutation. Using this relation, we make explicit the connection between dimensional analysis and the virial theorem. This paper is focused mainly on the non-relativistic aspects of this relation.

Geometric approach to nuclear pasta phases

NASA Astrophysics Data System (ADS)

Kubis, Sebastian; Wójcik, Włodzimierz

2016-12-01

By use of the variational methods and differential geometry in the framework of the liquid drop model we formulate appropriate equilibrium equations for pasta phases with imposed periodicity. The extension of the Young-Laplace equation in the case of charged fluid is obtained. The β equilibrium and virial theorem are also generalized. All equations are shown in gauge invariant form. For the first time, the pasta shape stability analysis is carried out. The proper stability condition in the form of the generalized Jacobi equation is derived. The presented formalism is tested on some particular cases.

V.L.A. Observations of Solar-Active Regions. I. The Slowly Varying Component,

DTIC Science & Technology

1980-08-01

bremsstrahlung accounts for the highly polarized radiation. In this situation the magnetic energy 2 % 4 -3 density of H /(8T) 10 erg cm vastly exceeds the...equipartition value inferred from the virial theorem, for the thermal kinetic energy density in -3 the "coronal condensations" is 3N kT 5 erg cm . It...Boston: D. Reidel). Kundu, M.R., 1959a, Ann. Ap., 22, 1. Kundu, M.R., 1959b, "Etude Interferometrique des Sources d’Activite Solaire sur 3 cm de

Morphology and dynamics of galaxies; Proceedings of the Twelfth Advanced Course, Saas-Fee, Switzerland, March 29-April 3, 1982

NASA Astrophysics Data System (ADS)

Martinet, L.; Mayor, M.

The basic problems and analysis techniques in examining the morphology, dynamics, and interactions between star systems, galaxies, and galactic clusters are detailed. Attention is devoted to the dynamics of hot stellar systems, with note taken of the derivation and application of the Vlasov equation, Jean's theorem, and the virial equations. Observations of galactic structure and dynamics are reviewed, and consideration is directed toward environmental influences on galactic structure. For individual items see A84-15503 to A84-15505

Evolution of the distribution of baryons in a simulated Local Group Universe

NASA Astrophysics Data System (ADS)

Peirani, S.

2012-12-01

Using hydrodynamical zoom simulations in the standard ΛCDM cosmology, we have investigated the evolution of the distribution of baryons (gas and stars) in a local group-type universe. We found that physical mechanisms able to drive the gas out of the virial radius at high redshifts (such as AGN) will have a stronger impact on the deficit of baryons in the mass budget of Milky Way type-galaxies at present times than those that expel the gas in the longer, late phases of galaxy formation.

A Profile-Based Framework for Factorial Similarity and the Congruence Coefficient.

PubMed

Hartley, Anselma G; Furr, R Michael

2017-01-01

We present a novel profile-based framework for understanding factorial similarity in the context of exploratory factor analysis in general, and for understanding the congruence coefficient (a commonly used index of factor similarity) specifically. First, we introduce the profile-based framework articulating factorial similarity in terms of 3 intuitive components: general saturation similarity, differential saturation similarity, and configural similarity. We then articulate the congruence coefficient in terms of these components, along with 2 additional profile-based components, and we explain how these components resolve ambiguities that can be-and are-found when using the congruence coefficient. Finally, we present secondary analyses revealing that profile-based components of factorial are indeed linked to experts' actual evaluations of factorial similarity. Overall, the profile-based approach we present offers new insights into the ways in which researchers can examine factor similarity and holds the potential to enhance researchers' ability to understand the congruence coefficient.

Elucidation of the Structure Formation of Polymer-Conjugated Proteins in Solution and Block Copolymer Templates

NASA Astrophysics Data System (ADS)

Ferebee, Rachel L.

The broader technical objective of this work is to contribute to the development of enzyme-functionalized nanoporous membranes that can function as autonomous and target selective dynamic separators. The scientific objective of the research performed within this thesis is to elucidate the parameters that control the mixing of proteins in organic host materials and in block copolymers templates in particular. A "biomimetic" membrane system that uses enzymes to selectively neutralize targets and trigger a change in permeability of nanopores lined with a pH-responsive polymer has been fabricated and characterized. Mechanical and functional stability, as well as scalability, have been demonstrated for this system. Additional research has focused on the role of polymeric ligands on the solubility characteristics of the model protein, Bovine Serum Albumin (BSA). For this purpose BSA was conjugated with poly(ethylene glycol) (PEG) ligands of varied degree of polymerization and grafting density. Combined static and dynamic light scattering was used (in conjunction with MALDI-TOF) to determine the second virial coefficient in PBS solutions. At a given mass fraction PEG or average number of grafts, the solubility of BSA-PEG conjugates is found to increase with the degree of polymerization of conjugated PEG. This result informs the synthesis of protein-conjugate systems that are optimized for the fabrication of block copolymer blend materials with maximum protein loading. Blends of BSA-PEG conjugates and block copolymer (BCP) matrices were fabricated to evaluate the dispersion morphology and solubility limits in a model system. Electron microscopy was used to evaluate the changes in lamellar spacing with increased filling fraction of BSA-PEG conjugates.

The influence of polarity of additive molecules on micelle structures of polystyrene-block-poly(4-vinylpyridine) in the fabrication of nano-porous templates.

PubMed

Chua, Kee Sze; Koh, Ai Peng; Lam, Yeng Ming

2010-11-01

Block copolymers are useful for in situ synthesis of nanoparticles as well as producing nanoporous templates. As such, the effects of precursors on the block copolymer micelle structure is important. In this study, we investigate the effects of polarity of molecules introduced into block copolymer micelle cores on the micelle structure. The molecular dipole moment of the additive molecules has been evaluated and their effects on the block copolymer micelles investigated using light scattering spectroscopy, small-angle X-ray scattering, transmission electron microscopy and atomic force microscopy. The molecule with the largest dipole moment resulted in spherical structures with a polydispersity of less than 0.06 in a fully translational diffusion system. Surprisingly, the less polar additive molecules produced elongated micelles and the aspect ratio increases with decreasing polarity. The change in structure from spherical to elongated structure was attributed to P4VP chain extension, where compounds with polarity most similar to P4VP induce the most chain extension. The second virial coefficients of the solutions with elongated micelles are lower than that for spherical micelle systems by up to one order in magnitude, indicating a strong tendency for micelles to coalesce. On rinsing the spin-cast films, pores were obtained from spherical micelles and ridges from elongated micelles, suggesting a viable alternative for morphology modification using mild conditions where external annealing treatments to the film are not preferred. The knowledge of polarity effects of additive molecules on micelle structure has wider implications for supramolecular block copolymer systems where, depending on the application requirements, changes to the shape of the micelle structure can be induced or avoided. Copyright 2010 Elsevier Inc. All rights reserved.

Dynamical arrest, percolation, gelation, and glass formation in model nanoparticle dispersions with thermoreversible adhesive interactions.

PubMed

Eberle, Aaron P R; Castañeda-Priego, Ramón; Kim, Jung M; Wagner, Norman J

2012-01-24

We report an experimental study of the dynamical arrest transition for a model system consisting of octadecyl coated silica suspended in n-tetradecane from dilute to concentrated conditions spanning the state diagram. The dispersion's interparticle potential is tuned by temperature affecting the brush conformation leading to a thermoreversible model system. The critical temperature for dynamical arrest, T*, is determined as a function of dispersion volume fraction by small-amplitude dynamic oscillatory shear rheology. We corroborate this transition temperature by measuring a power-law decay of the autocorrelation function and a loss of ergodicity via fiber-optic quasi-elastic light scattering. The structure at T* is measured using small-angle neutron scattering. The scattering intensity is fit to extract the interparticle pair-potential using the Ornstein-Zernike equation with the Percus-Yevick closure approximation, assuming a square-well interaction potential with a short-range interaction (1% of particle diameter). (1) The strength of attraction is characterized using the Baxter temperature (2) and mapped onto the adhesive hard sphere state diagram. The experiments show a continuous dynamical arrest transition line that follows the predicted dynamical percolation line until ϕ ≈ 0.41 where it subtends the predictions toward the mode coupling theory attractive-driven glass line. An alternative analysis of the phase transition through the reduced second virial coefficient B(2)* shows a change in the functional dependence of B(2)* on particle concentration around ϕ ≈ 0.36. We propose this signifies the location of a gel-to-glass transition. The results presented herein differ from those observed for depletion flocculated dispersion of micrometer-sized particles in polymer solutions, where dynamical arrest is a consequence of multicomponent phase separation, suggesting dynamical arrest is sensitive to the physical mechanism of attraction.

Estimating the potential refolding yield of recombinant proteins expressed as inclusion bodies.

PubMed

Ho, Jason G S; Middelberg, Anton P J

2004-09-05

Recombinant protein production in bacteria is efficient except that insoluble inclusion bodies form when some gene sequences are expressed. Such proteins must undergo renaturation, which is an inefficient process due to protein aggregation on dilution from concentrated denaturant. In this study, the protein-protein interactions of eight distinct inclusion-body proteins are quantified, in different solution conditions, by measurement of protein second virial coefficients (SVCs). Protein solubility is shown to decrease as the SVC is reduced (i.e., as protein interactions become more attractive). Plots of SVC versus denaturant concentration demonstrate two clear groupings of proteins: a more aggregative group and a group having higher SVC and better solubility. A correlation of the measured SVC with protein molecular weight and hydropathicity, that is able to predict which group each of the eight proteins falls into, is presented. The inclusion of additives known to inhibit aggregation during renaturation improves solubility and increases the SVC of both protein groups. Furthermore, an estimate of maximum refolding yield (or solubility) using high-performance liquid chromatography was obtained for each protein tested, under different environmental conditions, enabling a relationship between "yield" and SVC to be demonstrated. Combined, the results enable an approximate estimation of the maximum refolding yield that is attainable for each of the eight proteins examined, under a selected chemical environment. Although the correlations must be tested with a far larger set of protein sequences, this work represents a significant move beyond empirical approaches for optimizing renaturation conditions. The approach moves toward the ideal of predicting maximum refolding yield using simple bioinformatic metrics that can be estimated from the gene sequence. Such a capability could potentially "screen," in silico, those sequences suitable for expression in bacteria from those that must be expressed in more complex hosts.

Reexamining protein–protein and protein–solvent interactions from Kirkwood-Buff analysis of light scattering in multi-component solutions

PubMed Central

Blanco, Marco A.; Sahin, Erinc; Li, Yi; Roberts, Christopher J.

2011-01-01

The classic analysis of Rayleigh light scattering (LS) is re-examined for multi-component protein solutions, within the context of Kirkwood-Buff (KB) theory as well as a more generalized canonical treatment. Significant differences arise when traditional treatments that approximate constant pressure and neglect concentration fluctuations in one or more (co)solvent∕co-solute species are compared with more rigorous treatments at constant volume and with all species free to fluctuate. For dilute solutions, it is shown that LS can be used to rigorously and unambiguously obtain values for the osmotic second virial coefficient (B22), in contrast with recent arguments regarding protein interactions deduced from LS experiments. For more concentrated solutions, it is shown that conventional analysis over(under)-estimates the magnitude of B22 for significantly repulsive(attractive) conditions, and that protein-protein KB integrals (G22) are the more relevant quantity obtainable from LS. Published data for α–chymotrypsinogen A and a series of monoclonal antibodies at different pH and salt concentrations are re-analyzed using traditional and new treatments. The results illustrate that while traditional analysis may be sufficient if one is interested in only the sign of B22 or G22, the quantitative values can be significantly in error. A simple approach is illustrated for determining whether protein concentration (c2) is sufficiently dilute for B22 to apply, and for correcting B22 values from traditional LS regression at higher c2 values. The apparent molecular weight M2, app obtained from LS is shown to generally not be equal to the true molecular weight, with the differences arising from a combination of protein-solute and protein-cosolute interactions that may, in principle, also be determined from LS. PMID:21682538

Molecular simulations of the pairwise interaction of monoclonal antibodies.

PubMed

Lapelosa, Mauro; Patapoff, Thomas W; Zarraga, Isidro E

2014-11-20

Molecular simulations are employed to compute the free energy of pairwise monoclonal antibodies (mAbs) association using a conformational sampling algorithm with a scoring function. The work reported here is aimed at investigating the mAb-mAb association driven by weak interactions with a computational method capable of predicting experimental observations of low binding affinity. The simulations are able to explore the free energy landscape. A steric interaction component, electrostatic interactions, and a nonpolar component of the free energy form the energy scoring function. Electrostatic interactions are calculated by solving the Poisson-Boltzmann equation. The nonpolar component is derived from the van der Waals interactions upon close contact of the protein surfaces. Two mAbs with similar IgG1 framework but with small sequence differences, mAb1 and mAb2, are considered for their different viscosity and propensity to form a weak interacting dimer. mAb1 presents favorable free energy of association at pH 6 with 15 mM of ion concentration reproducing experimental trends of high viscosity and dimer formation at high concentration. Free energy landscape and minimum free energy configurations of the dimer, as well as the second virial coefficient (B22) values are calculated. The energy distributions for mAb1 are obtained, and the most probable configurations are seen to be consistent with experimental measurements. In contrast, mAb2 shows an unfavorable average free energy at the same buffer conditions due to poor electrostatic complementarity, and reversible dimer configurations with favorable free energy are found to be unlikely. Finally, the simulations of the mAb association dynamics provide insights on the self-association responsible for bulk solution behavior and aggregation, which are important to the processing and the quality of biopharmaceuticals.

Going beyond the second virial coefficient in the hadron resonance gas model

NASA Astrophysics Data System (ADS)

Bugaev, K. A.; Sagun, V. V.; Ivanytskyi, A. I.; Yakimenko, I. P.; Nikonov, E. G.; Taranenko, A. V.; Zinovjev, G. M.

2018-02-01

We develop a novel formulation of the hadron resonance gas model which, besides a hard-core repulsion, explicitly accounts for the surface tension induced by the interaction between the particles. Such an equation of state allows us to go beyond the Van der Waals approximation for any number of different hard-core radii. A comparison with the Carnahan-Starling equation of state shows that the new model is valid for packing fractions 0.2-0.22, while the usual Van der Waals model is inapplicable at packing fractions above 0.1-0.11. Moreover, it is shown that the equation of state with induced surface tension is softer than the one of hard spheres and remains causal at higher particle densities. The great advantage of our model is that there are only two equations to be solved and neither their number nor their form depend on the values of the hard-core radii used for different hadronic resonances. Such an advantage leads to a significant mathematical simplification compared to other versions of truly multi-component hadron resonance gas models. Using this equation of state we obtain a high-quality fit of the ALICE hadron multiplicities measured at the center-of-mass energy 2.76 TeV per nucleon and we find that the dependence of χ2 / ndf on the temperature has a single global minimum in the traditional hadron resonance gas model with the multi-component hard-core repulsion. Also we find two local minima of χ2 / ndf in the model in which the proper volume of each hadron is proportional to its mass. However, it is shown that in the latter model a second local minimum located at higher temperatures always appears far above the limit of its applicability.

The ALMA View of GMCs in NGC 300: Physical Properties and Scaling Relations at 10 pc Resolution

NASA Astrophysics Data System (ADS)

Faesi, Christopher M.; Lada, Charles J.; Forbrich, Jan

2018-04-01

We have conducted a 12CO(2–1) survey of several molecular gas complexes in the vicinity of H II regions within the spiral galaxy NGC 300 using the Atacama Large Millimeter Array (ALMA). Our observations attain a resolution of 10 pc and 1 {km} {{{s}}}-1, sufficient to fully resolve giant molecular clouds (GMCs) and the highest obtained to date beyond the Local Group. We use the CPROPS algorithm to identify and characterize 250 GMCs across the observed regions. GMCs in NGC 300 appear qualitatively and quantitatively similar to those in the Milky Way disk: they show an identical scaling relationship between size R and linewidth ΔV (ΔV ∝ R 0.48±0.05), appear to be mostly in virial equilibrium, and are consistent with having a constant surface density of about 60 {M}ȯ pc‑2. The GMC mass spectrum is similar to those in the inner disks of spiral galaxies (including the Milky Way). Our results suggest that global galactic properties such as total stellar mass, morphology, and average metallicity may not play a major role in setting GMC properties, at least within the disks of galaxies on the star-forming main sequence. Instead, GMC properties may be more strongly influenced by local environmental factors such as the midplane disk pressure. In particular, in the inner disk of NGC 300, we find this pressure to be similar to that in the local Milky Way but markedly lower than that in the disk of M51, where GMCs are characterized by systematically higher surface densities and a higher coefficient for the size–linewidth relation.

Biospecific protein immobilization for rapid analysis of weak protein interactions using self-interaction nanoparticle spectroscopy.

PubMed

Bengali, Aditya N; Tessier, Peter M

2009-10-01

"Reversible" protein interactions govern diverse biological behavior ranging from intracellular transport and toxic protein aggregation to protein crystallization and inactivation of protein therapeutics. Much less is known about weak protein interactions than their stronger counterparts since they are difficult to characterize, especially in a parallel format (in contrast to a sequential format) necessary for high-throughput screening. We have recently introduced a highly efficient approach of characterizing protein self-association, namely self-interaction nanoparticle spectroscopy (SINS; Tessier et al., 2008; J Am Chem Soc 130:3106-3112). This approach exploits the separation-dependent optical properties of gold nanoparticles to detect weak self-interactions between proteins immobilized on nanoparticles. A limitation of our previous work is that differences in the sequence and structure of proteins can lead to significant differences in their affinity to adsorb to nanoparticle surfaces, which complicates analysis of the corresponding protein self-association behavior. In this work we demonstrate a highly specific approach for coating nanoparticles with proteins using biotin-avidin interactions to generate protein-nanoparticle conjugates that report protein self-interactions through changes in their optical properties. Using lysozyme as a model protein that is refractory to characterization by conventional SINS, we demonstrate that surface Plasmon wavelengths for gold-avidin-lysozyme conjugates over a range of solution conditions (i.e., pH and ionic strength) are well correlated with lysozyme osmotic second virial coefficient measurements. Since SINS requires orders of magnitude less protein and time than conventional methods (e.g., static light scattering), we envision this approach will find application in large screens of protein self-association aimed at either preventing (e.g., protein aggregation) or promoting (e.g., protein crystallization) these interactions. (c) 2009 Wiley Periodicals, Inc.

Internal dynamics of the radio-halo cluster A2219: A multi-wavelength analysis

NASA Astrophysics Data System (ADS)

Boschin, W.; Girardi, M.; Barrena, R.; Biviano, A.; Feretti, L.; Ramella, M.

2004-03-01

We present the results of the dynamical analysis of the rich, hot, and X-ray very luminous galaxy cluster A2219, containing a powerful diffuse radio-halo. Our analysis is based on new redshift data for 27 galaxies in the cluster region, measured from spectra obtained at the TNG, with the addition of other 105 galaxies recovered from reduction of CFHT archive data in a cluster region of ˜5 arcmin radius (˜ 0.8 h-1 Mpc ; at the cluster distance) centered on the cD galaxy. The investigation of the dynamical status is also performed using X-ray data stored in the Chandra archive. Further, valuable information comes from other bands - optical photometric, infrared, and radio data - which are analyzed and/or discussed, too. We find that A2219 appears as a peak in the velocity space at z=0.225, and select 113 cluster members. We compute a high value for the line-of-sight velocity dispersion, σv= 1438+109-86 km s-1, consistent with the high average X-ray temperature of 10.3 keV. If dynamical equilibrium is assumed, the virial theorem leads to M˜2.8× 1015 M⊙ ;sun for the global mass within the virial region. However, further investigation based on both optical and X-ray data shows significant signs of a young dynamical status. In fact, we find strong evidence for the elongation of the cluster in the SE-NW direction coupled with a significant velocity gradient, as well as for the presence of substructure both in optical data and X-ray data. Moreover, we point out the presence of several active galaxies. We discuss the results of our multi-wavelength investigation suggesting a complex merging scenario where the main, original structure is subject to an ongoing merger with a few clumps aligned in a filament in the foreground oriented in an oblique direction with respect to the line-of-sight. Our conclusion supports the view of the connection between extended radio emission and merging phenomena in galaxy clusters. Based on observations made on the island of La Palma with the Italian Telescopio Nazionale Galileo (TNG) operated by the Centro Galileo Galilei of the INAF (Istituto Nazionale di Astrofisica) and with the 1.0 m Jacobus Kapteyn Telescope (JKT) operated by the Isaac Newton Group at the Spanish Observatorio de Roque de los Muchachos of the Instituto de Astrofisica de Canarias. Table 1 is only available in electronic form at the CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/416/839

Dissipative structures of diffuse molecular gas. III. Small-scale intermittency of intense velocity-shears

NASA Astrophysics Data System (ADS)

Hily-Blant, P.; Falgarone, E.; Pety, J.

2008-04-01

Aims: We further characterize the structures tentatively identified on thermal and chemical grounds as the sites of dissipation of turbulence in molecular clouds (Papers I and II). Methods: Our study is based on two-point statistics of line centroid velocities (CV), computed from three large 12CO maps of two fields. We build the probability density functions (PDF) of the CO line centroid velocity increments (CVI) over lags varying by an order of magnitude. Structure functions of the line CV are computed up to the 6th order. We compare these statistical properties in two translucent parsec-scale fields embedded in different large-scale environments, one far from virial balance and the other virialized. We also address their scale dependence in the former, more turbulent, field. Results: The statistical properties of the line CV bear the three signatures of intermittency in a turbulent velocity field: (1) the non-Gaussian tails in the CVI PDF grow as the lag decreases, (2) the departure from Kolmogorov scaling of the high-order structure functions is more pronounced in the more turbulent field, (3) the positions contributing to the CVI PDF tails delineate narrow filamentary structures (thickness ~0.02 pc), uncorrelated to dense gas structures and spatially coherent with thicker ones (~0.18 pc) observed on larger scales. We show that the largest CVI trace sharp variations of the extreme CO linewings and that they actually capture properties of the underlying velocity field, uncontaminated by density fluctuations. The confrontation with theoretical predictions leads us to identify these small-scale filamentary structures with extrema of velocity-shears. We estimate that viscous dissipation at the 0.02 pc-scale in these structures is up to 10 times higher than average, consistent with their being associated with gas warmer than the bulk. Last, their average direction is parallel (or close) to that of the local magnetic field projection. Conclusions: Turbulence in these translucent fields exhibits the statistical and structural signatures of small-scale and inertial-range intermittency. The more turbulent field on the 30 pc-scale is also the more intermittent on small scales. The small-scale intermittent structures coincide with those formerly identified as sites of enhanced dissipation. They are organized into parsec-scale coherent structures, coupling a broad range of scales. Based on observations carried out with the IRAM-30 m telescope. IRAM is supported by INSU-CNRS/MPG/IGN.

To address accuracy and precision using methods from analytical chemistry and computational physics.

PubMed

Kozmutza, Cornelia; Picó, Yolanda

2009-04-01

In this work the pesticides were determined by liquid chromatography-mass spectrometry (LC-MS). In present study the occurrence of imidacloprid in 343 samples of oranges, tangerines, date plum, and watermelons from Valencian Community (Spain) has been investigated. The nine additional pesticides were chosen as they have been recommended for orchard treatment together with imidacloprid. The Mulliken population analysis has been applied to present the charge distribution in imidacloprid. Partitioned energy terms and the virial ratios have been calculated for certain molecules entering in interaction. A new technique based on the comparison of the decomposed total energy terms at various configurations is demonstrated in this work. The interaction ability could be established correctly in the studied case. An attempt is also made in this work to address accuracy and precision. These quantities are well-known in experimental measurements. In case precise theoretical description is achieved for the contributing monomers and also for the interacting complex structure some properties of this latter system can be predicted to quite a good accuracy. Based on simple hypothetical considerations we estimate the impact of applying computations on reducing the amount of analytical work.

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

Heckman, Timothy; Borthakur, Sanchayeeta; Wild, Vivienne

We report on observations made with the Cosmic Origins Spectrograph (COS) on the Hubble Space Telescope ( HST ) using background quasi-stellar objects to probe the circum-galactic medium (CGM) around 17 low-redshift galaxies that are undergoing or have recently undergone a strong starburst (the COS-Burst program). The sightlines extend out to roughly the virial radius of the galaxy halo. We construct control samples of normal star-forming low-redshift galaxies from the COS/ HST archive that match the starbursts in terms of galaxy stellar mass and impact parameter. We find clear evidence that the CGM around the starbursts differs systematically compared tomore » the control galaxies. The Ly α , Si iii, C iv, and possibly O vi absorption lines are stronger as a function of impact parameter, and the ratios of the equivalent widths of C iv/Ly α and Si iii/Ly α are both higher than in normal star-forming galaxies. We also find that the widths and the velocity offsets (relative to v {sub sys}) of the Ly α absorption lines are significantly larger in the CGM of the starbursts, implying velocities of the absorbing material that are roughly twice the halo virial velocity. We show that these properties can be understood as a consequence of the interaction between a starburst-driven wind and the preexisting CGM. These results underscore the importance of winds driven from intensely star-forming galaxies in helping drive the evolution of galaxies and the intergalactic medium. They also offer a new probe of the properties of starburst-driven winds and of the CGM itself.« less

Effective charges and virial pressure of concentrated macroion solutions

DOE PAGES

Boon, Niels; Guerrero-García, Guillermo Ivan; van Roij, René; ...

2015-07-13

The stability of colloidal suspensions is crucial in a wide variety of processes, including the fabrication of photonic materials and scaffolds for biological assemblies. The ionic strength of the electrolyte that suspends charged colloids is widely used to control the physical properties of colloidal suspensions. The extensively used two-body Derjaguin-Landau-Verwey-Overbeek (DLVO) approach allows for a quantitative analysis of the effective electrostatic forces between colloidal particles. DLVO relates the ionic double layers, which enclose the particles, to their effective electrostatic repulsion. Nevertheless, the double layer is distorted at high macroion volume fractions. Therefore, DLVO cannot describe the many-body effects that arisemore » in concentrated suspensions. In this paper, we show that this problem can be largely resolved by identifying effective point charges for the macroions using cell theory. This extrapolated point charge (EPC) method assigns effective point charges in a consistent way, taking into account the excluded volume of highly charged macroions at any concentration, and thereby naturally accounting for high volume fractions in both salt-free and added-salt conditions. We provide an analytical expression for the effective pair potential and validate the EPC method by comparing molecular dynamics simulations of macroions and monovalent microions that interact via Coulombic potentials to simulations of macroions interacting via the derived EPC effective potential. The simulations reproduce the macroion-macroion spatial correlation and the virial pressure obtained with the EPC model. Finally, our findings provide a route to relate the physical properties such as pressure in systems of screened Coulomb particles to experimental measurements.« less

The impact of feedback and the hot halo on the rates of gas accretion onto galaxies

NASA Astrophysics Data System (ADS)

Correa, Camila A.; Schaye, Joop; van de Voort, Freeke; Duffy, Alan R.; Wyithe, J. Stuart B.

2018-04-01

We investigate the physics that drives the gas accretion rates onto galaxies at the centers of dark matter haloes using the EAGLE suite of hydrodynamical cosmological simulations. We find that at redshifts z ≤ 2 the accretion rate onto the galaxy increases with halo mass in the halo mass range 1010 - 1011.7 M⊙, flattens between the halo masses 1011.7 - 1012.7 M⊙, and increases again for higher-mass haloes. However, the galaxy gas accretion does not flatten at intermediate halo masses when AGN feedback is switched off. To better understand these trends, we develop a physically motivated semi-analytic model of galaxy gas accretion. We show that the flattening is produced by the rate of gas cooling from the hot halo. The ratio of the cooling radius and the virial radius does not decrease continuously with increasing halo mass as generally thought. While it decreases up to ˜1013 M⊙ haloes, it increases for higher halo masses, causing an upturn in the galaxy gas accretion rate. This may indicate that in high-mass haloes AGN feedback is not sufficiently efficient. When there is no AGN feedback, the density of the hot halo is higher, the ratio of the cooling and virial radii does not decrease as much and the cooling rate is higher. Changes in the efficiency of stellar feedback can also increase or decrease the accretion rates onto galaxies. The trends can plausibly be explained by the re-accretion of gas ejected by progenitor galaxies and by the suppression of black hole growth, and hence AGN feedback, by stellar feedback.

Failed Radiatively Accelerated Dusty Outflow Model of the Broad Line Region in Active Galactic Nuclei. I. Analytical Solution

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

Czerny, B.; Panda, S.; Wildy, C.

2017-09-10

The physical origin of the broad line region in active galactic nuclei is still unclear despite many years of observational studies. The reason is that the region is unresolved, and the reverberation mapping results imply a complex velocity field. We adopt a theory-motivated approach to identify the principal mechanism responsible for this complex phenomenon. We consider the possibility that the role of dust is essential. We assume that the local radiation pressure acting on the dust in the accretion disk atmosphere launches the outflow of material, but higher above the disk the irradiation from the central parts causes dust evaporationmore » and a subsequent fallback. This failed radiatively accelerated dusty outflow is expected to represent the material forming low ionization lines. In this paper we formulate simple analytical equations to describe the cloud motion, including the evaporation phase. The model is fully described just by the basic parameters of black hole mass, accretion rate, black hole spin, and viewing angle. We study how the spectral line generic profiles correspond to this dynamic. We show that the virial factor calculated from our model strongly depends on the black hole mass in the case of enhanced dust opacity, and thus it then correlates with the line width. This could explain why the virial factor measured in galaxies with pseudobulges differs from that obtained from objects with classical bulges, although the trend predicted by the current version of the model is opposite to the observed trend.« less

On the impact of the magnitude of interstellar pressure on physical properties of molecular cloud

NASA Astrophysics Data System (ADS)

Anathpindika, S.; Burkert, A.; Kuiper, R.

2017-04-01

Recently reported variations in the typical physical properties of Galactic and extra-Galactic molecular clouds (MCs), and, in their star-forming ability, have been attributed to local variations in the magnitude of interstellar pressure. Inferences from these surveys have called into question two long-standing beliefs that: (1) MCs are virialized and (2) they obey the Larson's third law. Here we invoked the framework of cloud formation via collision between warm gas-flows to examine if these latest observational inferences can be reconciled. To this end, we traced the temporal evolution of the gas surface density, the fraction of dense gas, the distribution of gas column density (N-PDF) and the virial nature of the assembled clouds. We conclude that these physical properties exhibit temporal variation and their respective peak magnitude also increases in proportion with the magnitude of external pressure, Pext. The velocity dispersion in assembled clouds appears to follow the power law, σ _{gas}∝ P_{ext}^{0.23}. The power-law tail of the N-PDFs at higher densities becomes shallower with increasing magnitude of external pressure for Pext/kB ≲ 107 K cm-3; at higher magnitudes such as those typically found in the Galactic Central Molecular Zone (Pext/kB > 107 K cm-3), the power-law shows significant steepening. While our results are broadly consistent with inferences from various recent observational surveys, it appears that MCs do not exhibit a unique set of properties, but rather a wide variety that can be reconciled with a range of magnitudes of pressure between 104 and 108 K cm-3.

Energy Budget of Forming Clumps in Numerical Simulations of Collapsing Clouds

NASA Astrophysics Data System (ADS)

Camacho, Vianey; Vázquez-Semadeni, Enrique; Ballesteros-Paredes, Javier; Gómez, Gilberto C.; Fall, S. Michael; Mata-Chávez, M. Dolores

2016-12-01

We analyze the physical properties and energy balance of density enhancements in two SPH simulations of the formation, evolution, and collapse of giant molecular clouds. In the simulations, no feedback is included, so all motions are due either to the initial decaying turbulence or to gravitational contraction. We define clumps as connected regions above a series of density thresholds. The resulting full set of clumps follows the generalized energy equipartition relation, {σ }v/{R}1/2\\propto {{{Σ }}}1/2, where {σ }v is the velocity dispersion, R is the “radius,” and Σ is the column density. We interpret this as a natural consequence of gravitational contraction at all scales rather than virial equilibrium. Nevertheless, clumps with low Σ tend to show a large scatter around equipartition. In more than half of the cases, this scatter is dominated by external turbulent compressions that assemble the clumps rather than by small-scale random motions that would disperse them. The other half does actually disperse. Moreover, clump sub-samples selected by means of different criteria exhibit different scalings. Sub-samples with narrow Σ ranges follow Larson-like relations, although characterized by their respective values of Σ. Finally, we find that (I) clumps lying in filaments tend to appear sub-virial, (II) high-density cores (n≥slant {10}5 cm3) that exhibit moderate kinetic energy excesses often contain sink (“stellar”) particles and the excess disappears when the stellar mass is taken into account in the energy balance, and (III) cores with kinetic energy excess but no stellar particles are truly in a state of dispersal.

Reverberation Mapping of the Broad Line Region: Application to a Hydrodynamical Line-driven Disk Wind Solution

NASA Astrophysics Data System (ADS)

Waters, Tim; Kashi, Amit; Proga, Daniel; Eracleous, Michael; Barth, Aaron J.; Greene, Jenny

2016-08-01

The latest analysis efforts in reverberation mapping are beginning to allow reconstruction of echo images (or velocity-delay maps) that encode information about the structure and kinematics of the broad line region (BLR) in active galactic nuclei (AGNs). Such maps can constrain sophisticated physical models for the BLR. The physical picture of the BLR is often theorized to be a photoionized wind launched from the AGN accretion disk. Previously we showed that the line-driven disk wind solution found in an earlier simulation by Proga and Kallman is virialized over a large distance from the disk. This finding implies that, according to this model, black hole masses can be reliably estimated through reverberation mapping techniques. However, predictions of echo images expected from line-driven disk winds are not available. Here, after presenting the necessary radiative transfer methodology, we carry out the first calculations of such predictions. We find that the echo images are quite similar to other virialized BLR models such as randomly orbiting clouds and thin Keplerian disks. We conduct a parameter survey exploring how echo images, line profiles, and transfer functions depend on both the inclination angle and the line opacity. We find that the line profiles are almost always single peaked, while transfer functions tend to have tails extending to large time delays. The outflow, despite being primarily equatorially directed, causes an appreciable blueshifted excess on both the echo image and line profile when seen from lower inclinations (I≲ 45^\\circ ). This effect may be observable in low ionization lines such as {{H}}β .

The metal-poor stellar halo in RAVE-TGAS and its implications for the velocity distribution of dark matter

NASA Astrophysics Data System (ADS)

Herzog-Arbeitman, Jonah; Lisanti, Mariangela; Necib, Lina

2018-04-01

The local velocity distribution of dark matter plays an integral role in interpreting the results from direct detection experiments. We previously showed that metal-poor halo stars serve as excellent tracers of the virialized dark matter velocity distribution using a high-resolution hydrodynamic simulation of a Milky Way-like halo. In this paper, we take advantage of the first Gaia data release, coupled with spectroscopic measurements from the RAdial Velocity Experiment (RAVE), to study the kinematics of stars belonging to the metal-poor halo within an average distance of ~5 kpc of the Sun. We study stars with iron abundances [Fe/H] < ‑1.5 and ‑1.8 that are located more than 1.5 kpc from the Galactic plane. Using a Gaussian mixture model analysis, we identify the stars that belong to the halo population, as well as some kinematic outliers. We find that both metallicity samples have similar velocity distributions for the halo component, within uncertainties. Assuming that the stellar halo velocities adequately trace the virialized dark matter, we study the implications for direct detection experiments. The Standard Halo Model, which is typically assumed for dark matter, is discrepant with the empirical distribution by ~6σ, predicts fewer high-speed particles, and is anisotropic. As a result, the Standard Halo Model overpredicts the nuclear scattering rate for dark matter masses below ~10 GeV. The kinematic outliers that we identify may potentially be correlated with dark matter substructure, though further study is needed to establish this correspondence.

The Outer Limits of Galaxy Clusters: Observations to the Virial Radius with Suzaku, XMM,and Chandra

NASA Technical Reports Server (NTRS)

Miller, Eric D.; Bautz, Marshall; George, Jithin; Mushotzky, Richard; Davis, David; Henry, J. Patrick

2012-01-01

The outskirts of galaxy clusters, near the virial radius, remain relatively unexplored territory and yet are vital to our understanding of cluster growth, structure, and mass. In this presentation, we show the first results from a program to constrain the sate of the outer intra-cluster medium (ICM) in a large sample of galaxy clusters, exploiting the strengths of three complementary X-ray observatories: Suzaku (low, stable background), XMM-Newton (high sensitivity),and Chandra (good spatial resolution). By carefully combining observations from the cluster core to beyond r200, we are able to identify and reduce systematic uncertainties that would impede our spatial and spectral analysis using a single telescope. Our sample comprises nine clusters at z is approximately 0.1-0.2 fully covered in azimuth to beyond r200, and our analysis indicates that the ICM is not in hydrostatic equilibrium in the cluster outskirts, where we see clear azimuthal variations in temperature and surface brightness. In one of the clusters, we are able to measure the diffuse X-ray emission well beyond r200, and we find that the entropy profile and the gas fraction are consistent with expectations from theory and numerical simulations. These results stand in contrast to recent studies which point to gas clumping in the outskirts; the extent to which differences of cluster environment or instrumental effects factor in this difference remains unclear. From a broader perspective, this project will produce a sizeable fiducial data set for detailed comparison with high-resolution numerical simulations.

Early-type galaxies in the Chandra cosmos survey

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

Civano, F.; Fabbiano, G.; Kim, D.-W.

2014-07-20

We study a sample of 69 X-ray detected early-type galaxies (ETGs), selected from the Chandra COSMOS survey, to explore the relation between the X-ray luminosity of hot gaseous halos (L{sub X,{sub gas}}) and the integrated stellar luminosity (L{sub K} ) of the galaxies, in a range of redshift extending out to z = 1.5. In the local universe, a tight, steep relationship has been established between these two quantities (L{sub X,gas}∼L{sub K}{sup 4.5}), suggesting the presence of largely virialized halos in X-ray luminous systems. We use well-established relations from the study of local universe ETGs, together with the expected evolutionmore » of the X-ray emission, to subtract the contribution of low-mass X-ray binary populations from the X-ray luminosity of our sample. Our selection minimizes the presence of active galactic nuclei (AGNs), yielding a sample representative of normal passive COSMOS ETGs; therefore, the resulting luminosity should be representative of gaseous halos, although we cannot exclude other sources such as obscured AGNs or enhanced X-ray emission connected with embedded star formation in the higher-z galaxies. We find that most of the galaxies with estimated L{sub X} < 10{sup 42} erg s{sup –1} and z < 0.55 follow the L{sub X,{sub gas}}-L{sub K} relation of local universe ETGs. For these galaxies, the gravitational mass can be estimated with a certain degree of confidence from the local virial relation. However, the more luminous (10{sup 42} erg s{sup –1}« less

Transmission Loss Calculation using A and B Loss Coefficients in Dynamic Economic Dispatch Problem

NASA Astrophysics Data System (ADS)

Jethmalani, C. H. Ram; Dumpa, Poornima; Simon, Sishaj P.; Sundareswaran, K.

2016-04-01

This paper analyzes the performance of A-loss coefficients while evaluating transmission losses in a Dynamic Economic Dispatch (DED) Problem. The performance analysis is carried out by comparing the losses computed using nominal A loss coefficients and nominal B loss coefficients in reference with load flow solution obtained by standard Newton-Raphson (NR) method. Density based clustering method based on connected regions with sufficiently high density (DBSCAN) is employed in identifying the best regions of A and B loss coefficients. Based on the results obtained through cluster analysis, a novel approach in improving the accuracy of network loss calculation is proposed. Here, based on the change in per unit load values between the load intervals, loss coefficients are updated for calculating the transmission losses. The proposed algorithm is tested and validated on IEEE 6 bus system, IEEE 14 bus, system IEEE 30 bus system and IEEE 118 bus system. All simulations are carried out using SCILAB 5.4 (www.scilab.org) which is an open source software.

A hybrid PSO-SVM-based method for predicting the friction coefficient between aircraft tire and coating

NASA Astrophysics Data System (ADS)

Zhan, Liwei; Li, Chengwei

2017-02-01

A hybrid PSO-SVM-based model is proposed to predict the friction coefficient between aircraft tire and coating. The presented hybrid model combines a support vector machine (SVM) with particle swarm optimization (PSO) technique. SVM has been adopted to solve regression problems successfully. Its regression accuracy is greatly related to optimizing parameters such as the regularization constant C , the parameter gamma γ corresponding to RBF kernel and the epsilon parameter \\varepsilon in the SVM training procedure. However, the friction coefficient which is predicted based on SVM has yet to be explored between aircraft tire and coating. The experiment reveals that drop height and tire rotational speed are the factors affecting friction coefficient. Bearing in mind, the friction coefficient can been predicted using the hybrid PSO-SVM-based model by the measured friction coefficient between aircraft tire and coating. To compare regression accuracy, a grid search (GS) method and a genetic algorithm (GA) are used to optimize the relevant parameters (C , γ and \\varepsilon ), respectively. The regression accuracy could be reflected by the coefficient of determination ({{R}2} ). The result shows that the hybrid PSO-RBF-SVM-based model has better accuracy compared with the GS-RBF-SVM- and GA-RBF-SVM-based models. The agreement of this model (PSO-RBF-SVM) with experiment data confirms its good performance.

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.

Hadron resonance gas with repulsive interactions and fluctuations of conserved charges

DOE PAGES

Huovinen, Pasi; Petreczky, Peter

2017-12-11

We discuss the role of repulsive baryon-baryon interactions in a hadron gas using relativistic virial expansion and repulsive mean field approaches. The fluctuations of the baryon number as well as strangeness-baryon correlations are calculated in the hadron resonance gas with repulsive interactions and compared with the recent lattice QCD results. In particular, we calculate the difference between the second and fourth order fluctuations and correlations of baryon number and strangeness, that have been proposed as probes of deconfinement. We show that for not too high temperatures these differences could be understood in terms of repulsive interactions.

VLA Zeeman Observations of the NGC 6334 Complex

NASA Astrophysics Data System (ADS)

Mayo, E. A.; Sarma, A. P.; Troland, T. H.

2004-05-01

We present OH 1665 and 1667 MHz observations of the NGC 6334 complex taken with the Very Large Array in the BnA configuration. We have combined our data with the lower resolution CnB data of Sarma et al (1999), in order to perform a detailed study of Source A, a compact continuum source in the SW region of the complex. Our observations reveal magnetic fields with peak values of the order of 700μ G toward Source A. Virial estimates presented indicate the significance of the magnetic field in the support of the molecular cloud against gravitational collapse.

Trivial constraints on orbital-free kinetic energy density functionals

NASA Astrophysics Data System (ADS)

Luo, Kai; Trickey, S. B.

2018-03-01

Approximate kinetic energy density functionals (KEDFs) are central to orbital-free density functional theory. Limitations on the spatial derivative dependencies of KEDFs have been claimed from differential virial theorems. We identify a central defect in the argument: the relationships are not true for an arbitrary density but hold only for the minimizing density and corresponding chemical potential. Contrary to the claims therefore, the relationships are not constraints and provide no independent information about the spatial derivative dependencies of approximate KEDFs. A simple argument also shows that validity for arbitrary v-representable densities is not restored by appeal to the density-potential bijection.

Proper Motions of Dwarf Spheroidal Galaxies from Hubble Space Telescope Imaging: III. Measurement for URSA Minor

DTIC Science & Technology

2005-07-01

velocity of 249:2 1:5 km s1 from the radial velocities of 35 giants. Armandroff et al. (1995) combined the data from Hargreaves Fig. 1.—Left: Image...dispersion; Hargreaves et al. (1994) find 7:5þ1:00:9 km s 1 from a sample of 35 giants, and Armandroff et al. (1995) find 8:8 0:8 km s1 from a sample of...beyond this radius, the ve- locity dispersion drops sharply to about 2 km s1. Hargreaves et al. (1994) and Armandroff et al. (1995) assume virial

Optimal Electricity Charge Strategy Based on Price Elasticity of Demand for Users

NASA Astrophysics Data System (ADS)

Li, Xin; Xu, Daidai; Zang, Chuanzhi

The price elasticity is very important for the prediction of electricity demand. This paper mainly establishes the price elasticity coefficient for electricity in single period and inter-temporal. Then, a charging strategy is established based on these coefficients. To evaluate the strategy proposed, simulations of the two elastic coefficients are carried out based on the history data of a certain region.

[Correlation coefficient-based classification method of hydrological dependence variability: With auto-regression model as example].

PubMed

Zhao, Yu Xi; Xie, Ping; Sang, Yan Fang; Wu, Zi Yi

2018-04-01

Hydrological process evaluation is temporal dependent. Hydrological time series including dependence components do not meet the data consistency assumption for hydrological computation. Both of those factors cause great difficulty for water researches. Given the existence of hydrological dependence variability, we proposed a correlationcoefficient-based method for significance evaluation of hydrological dependence based on auto-regression model. By calculating the correlation coefficient between the original series and its dependence component and selecting reasonable thresholds of correlation coefficient, this method divided significance degree of dependence into no variability, weak variability, mid variability, strong variability, and drastic variability. By deducing the relationship between correlation coefficient and auto-correlation coefficient in each order of series, we found that the correlation coefficient was mainly determined by the magnitude of auto-correlation coefficient from the 1 order to p order, which clarified the theoretical basis of this method. With the first-order and second-order auto-regression models as examples, the reasonability of the deduced formula was verified through Monte-Carlo experiments to classify the relationship between correlation coefficient and auto-correlation coefficient. This method was used to analyze three observed hydrological time series. The results indicated the coexistence of stochastic and dependence characteristics in hydrological process.

A method for radiological characterization based on fluence conversion coefficients

NASA Astrophysics Data System (ADS)

Froeschl, Robert

2018-06-01

Radiological characterization of components in accelerator environments is often required to ensure adequate radiation protection during maintenance, transport and handling as well as for the selection of the proper disposal pathway. The relevant quantities are typical the weighted sums of specific activities with radionuclide-specific weighting coefficients. Traditional methods based on Monte Carlo simulations are radionuclide creation-event based or the particle fluences in the regions of interest are scored and then off-line weighted with radionuclide production cross sections. The presented method bases the radiological characterization on a set of fluence conversion coefficients. For a given irradiation profile and cool-down time, radionuclide production cross-sections, material composition and radionuclide-specific weighting coefficients, a set of particle type and energy dependent fluence conversion coefficients is computed. These fluence conversion coefficients can then be used in a Monte Carlo transport code to perform on-line weighting to directly obtain the desired radiological characterization, either by using built-in multiplier features such as in the PHITS code or by writing a dedicated user routine such as for the FLUKA code. The presented method has been validated against the standard event-based methods directly available in Monte Carlo transport codes.

Comparison of fluence-to-dose conversion coefficients for deuterons, tritons and helions.

PubMed

Copeland, Kyle; Friedberg, Wallace; Sato, Tatsuhiko; Niita, Koji

2012-02-01

Secondary radiation in aircraft and spacecraft includes deuterons, tritons and helions. Two sets of fluence-to-effective dose conversion coefficients for isotropic exposure to these particles were compared: one used the particle and heavy ion transport code system (PHITS) radiation transport code coupled with the International Commission on Radiological Protection (ICRP) reference phantoms (PHITS-ICRP) and the other the Monte Carlo N-Particle eXtended (MCNPX) radiation transport code coupled with modified BodyBuilder™ phantoms (MCNPX-BB). Also, two sets of fluence-to-effective dose equivalent conversion coefficients calculated using the PHITS-ICRP combination were compared: one used quality factors based on linear energy transfer; the other used quality factors based on lineal energy (y). Finally, PHITS-ICRP effective dose coefficients were compared with PHITS-ICRP effective dose equivalent coefficients. The PHITS-ICRP and MCNPX-BB effective dose coefficients were similar, except at high energies, where MCNPX-BB coefficients were higher. For helions, at most energies effective dose coefficients were much greater than effective dose equivalent coefficients. For deuterons and tritons, coefficients were similar when their radiation weighting factor was set to 2.

Empirical evidence for site coefficients in building code provisions

USGS Publications Warehouse

Borcherdt, R.D.

2002-01-01

Site-response coefficients, Fa and Fv, used in U.S. building code provisions are based on empirical data for motions up to 0.1 g. For larger motions they are based on theoretical and laboratory results. The Northridge earthquake of 17 January 1994 provided a significant new set of empirical data up to 0.5 g. These data together with recent site characterizations based on shear-wave velocity measurements provide empirical estimates of the site coefficients at base accelerations up to 0.5 g for Site Classes C and D. These empirical estimates of Fa and Fnu; as well as their decrease with increasing base acceleration level are consistent at the 95 percent confidence level with those in present building code provisions, with the exception of estimates for Fa at levels of 0.1 and 0.2 g, which are less than the lower confidence bound by amounts up to 13 percent. The site-coefficient estimates are consistent at the 95 percent confidence level with those of several other investigators for base accelerations greater than 0.3 g. These consistencies and present code procedures indicate that changes in the site coefficients are not warranted. Empirical results for base accelerations greater than 0.2 g confirm the need for both a short- and a mid- or long-period site coefficient to characterize site response for purposes of estimating site-specific design spectra.

Evidence for the Kinematic Sunyaev-Zel'dovich Effect with the Atacama Cosmology Telescope and Velocity Reconstruction from the Baryon Oscillation Spectroscopic Survey

NASA Technical Reports Server (NTRS)

Schaan, Emmanuel S.; Ferraro, Simone; Vargas-Magana, Mariana; Smith, Kendrick M.; Ho, Shirley; Aiola, Simone; Battaglia, Nicholas; Bond, J. Richard; De Bernardis, Francesco; Calabrese, Erminia;

THE ENTIRE VIRIAL RADIUS OF THE FOSSIL CLUSTER RX J1159+5531. I. GAS PROPERTIES

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

Su, Yuanyuan; Buote, David; Gastaldello, Fabio

2015-06-01

Previous analysis of the fossil-group/cluster RX J1159+5531 with X-ray observations from a central Chandra pointing and an offset-north Suzaku pointing indicate a radial intracluster medium (ICM) entropy profile at the virial radius (R{sub vir}) consistent with predictions from gravity-only cosmological simulations, in contrast to other cool-core clusters. To examine the generality of these results, we present three new Suzaku observations that, in conjunction with the north pointing, provide complete azimuthal coverage out to R{sub vir}. With two new Chandra ACIS-I observations overlapping the north Suzaku pointing, we have resolved ≳50% of the cosmic X-ray background there. We present radial profilesmore » of the ICM density, temperature, entropy, and pressure obtained for each of the four directions. We measure only modest azimuthal scatter in the ICM properties at R{sub 200} between the Suzaku pointings: 7.6% in temperature and 8.6% in density, while the systematic errors can be significant. The temperature scatter, in particular, is lower than that studied at R{sub 200} for a small number of other clusters observed with Suzaku. These azimuthal measurements verify that RX J1159+5531 is a regular, highly relaxed system. The well-behaved entropy profiles we have measured for RX J1159+5531 disfavor the weakening of the accretion shock as an explanation of the entropy flattening found in other cool-core clusters but is consistent with other explanations such as gas clumping, electron-ion non-equilibrium, non-thermal pressure support, and cosmic-ray acceleration. Finally, we mention that the large-scale galaxy density distribution of RX J1159+5531 seems to have little impact on its gas properties near R{sub vir}.« less

Witnessing the growth of the nearest galaxy cluster: thermodynamics of the Virgo Cluster outskirts

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

Simionescu, A.; Werner, N.; Mantz, A.

Here, we present results from Suzaku Key Project observations of the Virgo Cluster, the nearest galaxy cluster to us, mapping its X-ray properties along four long ‘arms’ extending beyond the virial radius. The entropy profiles along all four azimuths increase with radius, then level out beyond ~0.5r 200, while the average pressure at large radii exceeds Planck Sunyaev–Zel'dovich measurements. These results can be explained by enhanced gas density fluctuations (clumping) in the cluster's outskirts. Using a standard Navarro, Frenk and White model, we estimate a virial mass, radius and concentration parameter of M 200 = 1.05 ± 0.02 × 10more » 14 M⊙, r 200 = 974.1 ± 5.7 kpc and c = 8.8 ± 0.2, respectively. The inferred cumulative baryon fraction exceeds the cosmic mean at r ~r 200 along the major axis, suggesting enhanced gas clumping possibly sourced by a candidate large-scale structure filament along the north–south direction. The Suzaku data reveal a large-scale sloshing pattern, with two new cold fronts detected at radii of 233 and 280 kpc along the western and southern arms, respectively. Two high-temperature regions are also identified 1 Mpc towards the south and 605 kpc towards the west of M87, likely representing shocks associated with the ongoing cluster growth. Although systematic uncertainties in measuring the metallicity for low-temperature plasma remain, the data at large radii appear consistent with a uniform metal distribution on scales of ~90 × 180 kpc and larger, providing additional support for the early chemical enrichment scenario driven by galactic winds at redshifts of 2–3.« less

Magnetic Fields in the Massive Dense Cores of the DR21 Filament: Weakly Magnetized Cores in a Strongly Magnetized Filament

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

Ching, Tao-Chung; Lai, Shih-Ping; Zhang, Qizhou

We present Submillimeter Array 880 μ m dust polarization observations of six massive dense cores in the DR21 filament. The dust polarization shows complex magnetic field structures in the massive dense cores with sizes of 0.1 pc, in contrast to the ordered magnetic fields of the parsec-scale filament. The major axes of the massive dense cores appear to be aligned either parallel or perpendicular to the magnetic fields of the filament, indicating that the parsec-scale magnetic fields play an important role in the formation of the massive dense cores. However, the correlation between the major axes of the cores andmore » the magnetic fields of the cores is less significant, suggesting that during the core formation, the magnetic fields below 0.1 pc scales become less important than the magnetic fields above 0.1 pc scales in supporting a core against gravity. Our analysis of the angular dispersion functions of the observed polarization segments yields a plane-of-sky magnetic field strength of 0.4–1.7 mG for the massive dense cores. We estimate the kinematic, magnetic, and gravitational virial parameters of the filament and the cores. The virial parameters show that the gravitational energy in the filament dominates magnetic and kinematic energies, while the kinematic energy dominates in the cores. Our work suggests that although magnetic fields may play an important role in a collapsing filament, the kinematics arising from gravitational collapse must become more important than magnetic fields during the evolution from filaments to massive dense cores.« less