Durabiity of Neutron Star Crust

How long do neutron star mountains last? The durability of elastically deformed crust is important for neutron star physics including pulsar glitches, emission of gravitational waves from static mountains, and flares from star quakes. The durability is defined by the strength properties of the Yukawa crystals of ions, which make up the crust. In this paper we extend our previous results [Mon. Not. R. Astron. Soc. 407 , L54 (2010)] and accurately describe the dependence of the durability on crust composition (which can be reduced to the dependence on the screening length λ of the Yukawa potential). We perform several molecular dynamics simulations of crust breaking and describe their results with a phenomenological model based on the kinetic theory of strength. We provide an analytical expression for the durability of neutron star crust matter for different densities, temperatures, stresses, and compositions. This expression can also be applied to estimate durability of Yukawa crystals in other systems, such as dusty plasmas in the laboratory (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Molecular Dynamics Simulations for the Shear Viscosity of the One‐Component Plasma

We discuss two methods for determining the shear viscosity of a fluid of particles with Yukawa interaction potential (a one‐component plasma). Both methods are based on computing the equilibrium dynamics using large‐scale molecular dynamics (MD) simulations. Our MD results illustrate that the hydrodynamic method for computing the shear viscosity is feasible and therefore complements the more widely used method based on the Green‐Kubo relation. We expect that in the future our shear viscosity calculations will be used to assist with the interpretation and analysis of x‐ray scattering experiments, which could in principle measure this fundamental dynamical quantity (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

The Roton Minimum: Is it a General Feature of Strongly Correlated Liquids?

The roton minimum is a deep minimum in the collective excitation spectrum of the liquid, forming around fairly high k ‐values. We have discovered, through MD simulations, that this appears to be a general feature of strongly coupled liquids and is ubiquitous in 2D and 3D Yukawa liquids. We suggest that the physical origin of the roton minimum has to be sought in the quasi‐localization of particles in a strongly correlated liquid and in the ensuing formation of local microcrystals whose averaged frequency dispersion would show roton minimum‐like feature (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Molecular Dynamics Simulations of Warm Dense Carbon

We present classical and DFT‐based molecular dynamics (MD) simulations of carbon in the warm dense matter regime (? = 3.7 g/cc, 0.86 eV < T < 8.62 eV [T < 100 eV for classical MD]). Two different classical interatomic potentials are used: 1. LCBOP, designed to simulate condensed (e.g. solid) phases of C, and 2. linearly screened Coulomb (Yukawa) potentials. It is shown that LCBOP over‐predicts minima and maxima in the pair correlation functions of liquid‐C in this regime when compared to the DFT‐MD results. The screened Coulomb model, while under‐correlating at low‐T, seems to produce the correct qualitative features in the static ionic pair distributions at the highest‐T. However, both approaches predict the decay in the ionic contribution of the specific heat as T → ∞ to be much slower than that predicted by a model based on DFT‐MD. These differences in the MD‐derived equations of state in warm dense regimes could have important consequences when using classical inter‐ionic forces such as these in large‐scale MD simulations aimed at studying, for instance, processes of relevance to inertial confinement fusion when C is used as an ablator material. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Thermal Conductivity of Three‐Dimensional Yukawa Liquids (Dusty Plasmas)

An improved method is proposed to investigate the behavior of a Yukawa liquid under the action of an external field strength using computer simulated nonequilibrium molecular dynamics. The thermal conductivity calculations with appropriate normalizations, in the limit of low value field strengths, are estimated over a wide range of the Coulomb coupling and screening strengths. The new simulations provide more reliable data for the thermal conductivity than the previously known results for the Yukawa liquids. The calculations show that the thermal conductivity is dependent on both the Coulomb coupling and screening parameters in the three‐dimensional (3D) Yukawa liquids. The low value field strength simulation data are found to obey the universal and quasiuniversal scaling. It is shown that the homogenous nonequilibrium method can be used to predict the thermal conductivity in Yukawa systems and to understand the fundamental features of 3D dusty plasma liquids (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Factorization of 3‐Point Static Structure Functions in 3D Yukawa Liquids

In many‐body systems the convolution approximation states that the 3‐point static structure function, S⁽³⁾( k ₁, k ₂), can approximately be “factorized” in terms of the 2‐point counterpart, S⁽²⁾( k ₁). We investigate the validity of this approximation in 3‐dimensional strongly‐coupled Yukawa liquids: the factorization is tested for specific arrangements of the wave vectors k ₁ and k ₂, with molecular dynamics simulations. With the increase of the coupling parameter we find a breakdown of factorization, of which a notable example is the appearance of negative values of S⁽³⁾( k _1, k ₂), whereas the approximate factorized form is restricted to positive values. These negative values – based on the quadratic Fluctuation‐Dissipation Theorem – imply that the quadratic part of the density response of the system changes sign with wave number. Our simulations that incorporate an external potential energy perturbation clearly confirm this behavior. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Structural and thermodynamic properties of a multicomponent freely jointed hard sphere multi-Yukawa chain fluid

The product-reactant Ornstein-Zernike approach, represented by the polymer mean-spherical approximation (PMSA), is utilized to describe the structure and thermodynamic properties of the fluid of Yukawa hard sphere chain molecules. An analytical solution of the PMSA for the most general case of the multicomponent freely jointed hard sphere multi-Yukawa chain fluid is presented. As in the case of the regular MSA for the hard sphere Yukawa fluid, the problem is reduced to the solution of a set of nonlinear algebraic equations in the general case, and to a single equation in the case of the factorizable Yukawa potential coefficients. Closed form analytical expressions are presented for the contact values of the monomer-monomer radial distribution function, structure factors, internal energy, Helmholtz free energy, chemical potentials and pressure in terms of the quantities, which follows directly from the PMSA solution. By way of illustration, several different versions of the hard sphere Yukawa chain model are considered, represented by one-Yukawa chains of length m, where m = 2, 4, 8, 16. To validate the accuracy of the present theory, Monte Carlo simulations were carried out and the results are compared systematically with the theoretical results for the structure and thermodynamic properties of the system at hand. In general it is found that the theory performs very well, thus providing an analytical route to the equilibrium properties of a well defined model for chain fluids.     

Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water

Twenty independent equilibrium molecular dynamics simulations were performed in NVE ensemble to calculate the bulk viscosity of water at a temperature of 303 K and a density of 0.999 gcm^?3. The energy of each simulation with a production time of 200ps was conserved within 1 part in 10⁴. By stopping the velocity-scaling procedure at a proper step, the energies of independent simulations were specified precisely. This caused the simulations of different start configurations to sample the same NVE ensemble. The shear viscosity of SPC/E water obtained in the present study was 6.5±0.4 × 10^?4 Pas, which is in close agreement with a previous calculation in the NVT ensemble (Balasubramanian, S., Mundy, C. J., and Klein, M. L., 1996, J. clzern. Phys., 105, 11 190). The bulk viscosity was 15.5 ± 1.6 × 10^?4 Pas, which is 27% smaller than the experimental value. Thus, like its behaviour in predicting the shear viscosity, the SPC/E model also underestimates the bulk viscosity of real water.     

Shear viscosity of two-dimensional Yukawa systems in the liquid state

The shear viscosity of a two-dimensional (2D) liquid was calculated using molecular dynamics simulations with a Yukawa potential. The viscosity has a minimum at a Coulomb coupling parameter Gamma of about 17, arising from the temperature dependence of the kinetic and potential contributions. Previous calculations of 2D viscosity were less extensive as well as for a different potential. The stress autocorrelation function was found to decay rapidly, contrary to earlier work. These results are useful for 2D condensed matter systems and are compared to a dusty plasma experiment.     

Numerical Simulations of Screened Coulomb Systems. A Comparison Between Hyperspherical and Periodic Boundary Conditions

Numerical simulations or Coulomb systems can be performed in various geometries, for instance in a cube with periodic boundary conditions ( ³) or on the surface of a hypersphere or on the surface of a hypersphere ( ³). We show how to extend these methods of simulations to the case of screened (Yukawa) potentials. We make a detailed comparison between the properties of Yukawa systems in these two geometries and derive the correct configurational energies of some models such as the Yukawa restricted primitive model and the Yukawa one component plasma.     

Equilibrium molecular dynamics simulation of shear viscosity of two-dimensional complex (dusty) plasmas

Shear viscosity is examined throughout the entire range of strongly coupled states of two-dimensional complex (dusty) plasma liquids (CDPLs). We have employed equilibrium molecular dynamics (EMD) simulation to compute the shear viscosity coefficients of CDPLs. In the strongly coupled liquid region, the values of valid viscosity coefficient can be estimated only in order of magnitude. The variations in the valid viscosity coefficients with screening strength (κ) and Coulomb coupling strengths (Γ) are observed. A systematic dependence of shear viscosity on κ is observed for an intermediate and higher Γ. The investigations showed that the position of the minimum viscosity coefficient shifts towards higher Γ as κ increases. The computational results for the entire range of liquid states of the strongly coupled dusty plasma obtained using the shear autocorrelation functions are in good agreement with the available simulation results and experimental data. It is shown that new simulations extended the range of plasma states (Γ, κ) used in our earlier simulation results for the existence of a finite minimum possible viscosity coefficient and it is also dependent on plasma states.     

Reactive Compatibilization of Poly(trimethylene terephthalate)/Polypropylene Blends by Polypropylene‐graft‐Maleic Anhydride. Part 1. Rheology,Morphology, Melting,and Mechanical Properties

Poly(trimethylene terephthalate)/polypropylene (PTT/PP) blends were prepared by melt blending. The rheology, morphology, melting, and mechanical properties of PTT/PP blends were investigated with and without the addition of polypropylene‐graft‐maleic anhydride (PP‐g‐MAH). The melt viscosity results showed that the fluid behavior of PTT/PP blends exhibited great disparity to that of PTT but similar to that of PP; the dispersed flexible PP phase in the blends served as a “ball bearing effect” under shear stress, which made the fluid resistance markedly reduced; by contrast, the relatively rigid PTT dispersed phase made only a small contribution to the viscosity. With 5 wt.% PP‐g‐MAH addition during melt processing, both the shear viscosity and the non‐Newtonian index of 70/30 PTT/PP blend were increased over that of the corresponding uncompatibilized one, whereas the shear viscosity of the 30/70 PTT/PP melt decreased slightly indicating that a considerable amount of PP‐g‐MAH did not act as compatibilizer but probably served as plasticizer.

With the increasing of the other component, the melting temperature of the PTT phase showed a slight decrease while the melting temperature of the PP phase showed a slight increase. 5 wt.% PP‐g‐MAH addition had little influence on the melting temperatures of the two components. When PP≤20 wt.%, the cold crystallization temperature of the PTT phase (T_cc (PTT‐phase)) showed little change with the composition; however, it shifted to higher temperature when PP≥30 wt.%. The variations of the T_cc (PTT‐phase), with and without PP‐g‐MAH, suggested that, when PTT was a minor component, the excess PP‐g‐MAH which did not act as compatibilizer might serve as a plasticizer that made the PTT's cold crystallization process to be easier. The SEM results indicated that, for the uncompatibilized blends, the interfaces from particles pulling‐out are clear and smooth, while, for compatibilized blends, the reactive products are at the interfaces. The mechanical properties suggested that PP‐g‐MAH did not result in significant improvement of the toughness of the blend, but the tensile strength increased markedly.     

Vapour-liquid equilibria of the two- and three-dimensional monoatomic classical fluids interacting via double Yukawa potential

We have carried out Monte Carlo simulations in Gibbs ensemble for two-and three-dimensional double Yukawa fluid. We have compared liquid-vapour equilibrium curve with that of Lennard-Jones, when parameters occurring in double Yukawa potential are chosen to fit Lennard-Jones potential. The results are in good agreement. The role of repulsive and attractive contributions for the potential on the liquid-vapour coexistence region as well as on critical temperature and critical density has been studied. The critical temperature is found to be more sensitive than the critical density to the variation in repulsive and attractive parts of the potential. Also, the range of the attractive interaction directly influences range of the liquid vapour coexistence region. It has been found that smaller the values of the attractive parameter, larger is the coexistence region.     

Structural investigation of viscoelastic micellar water/CTAB/NaNO<Subscript>3</Subscript> solutions

A highly viscoelastic worm-like micellar solution is formed in hexadecyltrimethylammonium bromide (CTAB) in the presence of sodium nitrate (NaNO₃). A gradual increase in micellar length with increasing NaNO₃ was assumed from the rheological measurements where the zero-shear viscosity (η ₀) versus NaNO₃ concentration curve exhibits a maximum. However, upon increase in temperature, the viscosity decreases. Changes in the structural parameters of the micelles with addition of NaNO₃ were inferred from small angle neutron scattering measurements (SANS). The intensity of scattered neutrons in the low q region was found to increase with increasing NaNO₃ concentration. This suggests an increase in the size of the micelles and/or decrease of intermicellar interaction with increasing salt concentration. Analysis of the SANS data using prolate ellipsoidal structure and Yukawa form of interaction potential between micelles indicate that addition of NaNO₃ leads to a decrease in the surface charge of the ellipsoidal micelles which induces micellar growth. Cryo-TEM measurements support the presence of thread-like micelles in CTAB and NaNO₃.      

Synthesis of phosphorus‐carbide thin films by magnetron sputtering

Phosphorus‐carbide, CP_x (0.025 ≤ x ≤ 0.1), thin films have been synthesized by magnetron sputtering from pressed graphite–phosphorus targets. The films were characterized by X‐ray photoelectron spectroscopy, transmission electron microscopy and diffraction, and nanoindentation. CP_0.1 ex‐hibits C–P bonding in an amorphous structure with elements of curved graphene planes, yielding a material with unique short range order. These features are consistent with what has been predicted by our results of theoretically modeled synthetic growth of CP_x . The films are mechanically resilient with hardness up to 24 GPa and elastic recovery up to 72%. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Generation of experimental L x‐ray fluorescence cross‐sections for inter‐elements at inter‐energies EL1 ≤ E ≤ EK (computer program IGELCS)

The experimental values of L x‐ray fluorescence (XRF) cross‐sections are not available for all the elements in the range La–U, at all the photon energies E in the range EL1 ≤ E ≤ EK. To generate L XRF cross‐sections, where experimental measurements are not available, two empirical relations have been developed, one between the L XRF cross‐sections and photon energy and the other between the L XRF cross‐sections and atomic number. For the measured data on L XRF cross‐sections at incident energies between Ll and K edges of an element and the data on L XRF cross‐sections for elements in the range 57 ≤ Z ≤ 92 at an energy value, polynomial fits have been derived. The L XRF cross‐section values generated with the derived empirical relations were found to be in agreement with the experimental values within their experimental uncertainties. Subsequently, a software code IGELCS was developed to interpolate and to generate the cross‐sections at inter‐energies and for inter‐elements in a single computer run. The running of the software requires minimum input data on five elements at five common energies. Copyright © 2003 John Wiley & Sons, Ltd.     

Yukawa potentials in systems with partial periodic boundary conditions. II. Lekner sums for quasi-two-dimensional systems

Yukawa potentials may be long-ranged when the Debye screening length is large. In computer simulations, such long-ranged potentials have to be taken into account with convenient algorithms to avoid systematic bias in the sampling of the phase space. Recently, we provided Ewald sums for quasi-two-dimensional systems with Yukawa interaction potentials [J. Chem. Phys. 126, 056101 (2007); Molec. Phys. paper I of this series]. Sometimes, Lekner sums are used as an alternative to Ewald sums for Coulomb systems. In the present work, we derive the Lekner sums for quasi-two-dimensional systems with Yukawa interaction potentials and we give numerical tests for practical implementations. The main result of this paper is to emphasize that Lekner sums cannot be considered as an alternative to Ewald sums for Yukawa potentials. As a conclusion to this work: Lekner sums should not be used for quasi-two-dimensional systems with Yukawa interaction potentials.     

Elastic scattering of e∓ by Na atoms

ABSTRACT

The differential, integrated elastic, momentum transfer, viscosity and total cross-sections along with Sherman function for the elastic scattering of electrons and positrons by sodium atoms have been calculated within the framework of complex projectile–atom optical potential model at the impact energies 0.1 ≤ E_i ≤ 10⁴ eV for both the projectiles. The relativistic Dirac partial wave techniques, with accurate analytical charge densities, are used to obtain the scattering amplitudes. The present results produce satisfactory agreement with the experimental measurements and other theoretical calculations available in the literature.     

Classical Molecular Dynamics Model for Coupled Two‐Component Plasmas – Ionization Balance and Time Considerations

The dynamic properties of ion‐electron two‐component plasmas (TCP) are studied by using classical molecular dynamics (MD) simulations. There is a variety of time dependent and structural results that MD is able to provide in complement to other methods, e.g., useful micro‐field sequences can be generated. The method deals with some specific difficulties: the mass ratio between ions and electrons enforces very small time‐steps appropriate to follow electrons motion while, ions must move significantly in order to build, self consistently, their spatial structure. This results in expensive simulations. Electron trajectories are trapped and de‐trapped with multiple electron collisions around ions resulting in the occurrence of quasi metastable bound electron states. An analysis of micro‐fields at neutral in a hydrogen plasma reveals the need to consider a complete hierarchy of time scales extended typically over 7 order of magnitude, i.e., from a time‐step: ～10^‐19s, to a time required to obtain statistical averages, ～10^‐11s. In order to extend the MD capabilities in representing real coupled plasmas a classical ionization/recombination process has been implemented allowing to follow the evolution of plasmas involving several ion stages and model the ionization balance. Here again TCP simulations deal with extended time‐scale providing information about relaxation of non equilibrium plasma states (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)