The interplay between screening properties and colloid anisotropy: Towards a reliable pair potential for disc-like charged particles

The electrostatic potential of a highly charged disc (clay platelet) in an electrolyte is investigated in detail. The corresponding non-linear Poisson-Boltzmann (PB) equation is solved numerically, and we show that the far-field behaviour (relevant for colloidal interactions in dilute suspensions) is exactly that obtained within linearized PB theory, with the surface boundary condition of a uniform potential. The latter linear problem is solved by a new semi-analytical procedure and both the potential amplitude (quantified by an effective charge) and potential anisotropy coincide closely within PB and linearized PB, provided the disc bare charge is high enough. This anisotropy remains at all scales; it is encoded in a function that may vary over several orders of magnitude depending on the azimuthal angle under which the disc is seen. The results allow to construct a pair potential for discs interaction, that is strongly orientation dependent.     

高功率高增益大直径相对论返波管

对大直径同轴相对论返波管采用双板波纹波导模型结合电子运动的罗伦兹力方程、电荷连续性方程和电磁波麦克斯韦方程建立了系统的线性流体理论.使用该理论详细地研究了器件的各系统参数对束波相互作用,特别是对微波指数增长率的影响.给出了3cm波段的大直径同轴相对论返波管实验装置的系统参数.     

Toughening poly(lactic acid) (PLA) through in situ reactive blending with liquid polybutadiene rubber (LPB)

Abstract

Liquid polybutadiene rubber (LPB) was blended with poly(lactic acid) (PLA) through reactive and non-reactive routes to enhance the toughness of the PLA. The reactively blended PLA (PBR10) was prepared by melt blending the PLA with the LPB in the presence of dicumyl peroxide (DCP), a radical initiator, while the PB10 was just melt blended without the DCP. Fourier transform infrared (FTIR) spectra and wide-angle X-ray diffraction (WAXD) patterns were used to study the molecular structure of the blends. Properties were investigated through universal testing machine (UTM), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), scanning electron microscope (SEM) analysis, and rheological measurements. The results indicated that the radical crosslinking by the DCP could increase the compatibility between the PLA and LPB and disperse the rubber particles at the nanoscale in the PLA matrix. As a result, the toughness and melt viscosity of the PLA was significantly enhanced through the reactive blending, which is promising for the practical application of the modified PLA in the area of packaging.     

Coaxial configuration of the dielectric Cherenkov maser

The linearized Lorentz force, continuity equation, and Maxwell's equations are used to calculate the system dispersion relation for a coaxial configuration of the dielectric Cherenkov maser. The system consists of two coaxial conductors lined with dielectric and an annular relativistic electron beam, which propagates between the two liners. The dispersion relation for the beam and dielectric-lined coaxial waveguide structure and the no-beam system that describes the dependence of the generated frequency on the coaxial waveguide parameters are presented. Using the linearized dispersion relation, the growth rate for the beam-TM_0n waveguide mode instability is calculated in the strong-coupling tenuous beam limit     

QCD with Chiral Chemical Vector: Models Versus Lattices

A formation of Local Parity Breaking (LPB) in central heavy-ion collisions (HIC) at high energies is discussed. LPB in the fireball can be produced by a difference between the number densities of right- and left-handed chiral fermions (Chiral Imbalance) which is implemented by a chiral (axial) chemical potential. Based on the effective meson Lagrangian motivated by QCD in the chiral medium the properties of light scalar and pseudoscalar mesons (π, a₀) are analyzed. It is found that exotic decays of scalar mesons arise as a result of mixing of π and a₀ vacuum states in the presence of chiral imbalance. The pion electromagnetic formfactor obtains a parity-odd supplement which generates a photon polarization asymmetry in pion polarizability. We believe that the above-mentioned properties of LPB can be revealed in experiments on LHC, RHIC, CBM FAIR and NICA accelerators.     

Theoretical studies of structural and magnetic properties of cubic perovskites PrCoO3 and NdCoO3

The structural and magnetic properties of cubic perovskites, PrCoO₃ and NdCoO₃, are studied using the full potential linearized augmented plane wave (FP-LAPW) method within the frame work of density functional theory (DFT). The structural parameters are also investigated by analytical techniques. The calculated structural parameters are consistent with the experimental results. The strong hybridization of the O-2p, Co-3d and Pr/Nd-4 f states around the Fermi level reveals that these compounds are metallic. It is also found that the origin of ferromagnetism in these compounds is double-exchange interaction between Co-3d states via O-2p states (Co-O-Co).     

First-principles study of structural,electronic, thermodynamic,and thermoelectric properties of a new ternary half-Heusler alloy PdZrGe

This work concerns a predictive study of PdZrGe half-Heusler compound with 18 valence electrons. The structural and electronic properties are investigated by using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of generalized gradient approximation (GGA). To investigate the thermodynamic properties, we are applying the quasi-harmonic Debye model. The semi-classical Boltzmann theory as implemented in the BoltzTraP code is used to study the thermoelectric properties. We have found that the PdZrGe alloy is an indirect band gap semiconductor. Also the PdZrGe exhibit a negative thermal expansion. The Seebeck coefficient (S) is relatively high (237 µV/K at 300?K) due to its semiconducting nature. The calculated thermoelectric figure of merit is 0.759 at 300?K; this result indicates that our compound is an excellent candidate for practical applications in the thermoelectric field.     

Multiscale molecular dynamics using the matched interface and boundary method

The Poisson-Boltzmann (PB) equation is an established multiscale model for electrostatic analysis of biomolecules and other dielectric systems. PB based molecular dynamics (MD) approach has a potential to tackle large biological systems. Obstacles that hinder the current development of PB based MD methods are concerns in accuracy, stability, efficiency and reliability. The presence of complex solvent-solute interface, geometric singularities and charge singularities leads to challenges in the numerical solution of the PB equation and electrostatic force evaluation in PB based MD methods. Recently, the matched interface and boundary (MIB) method has been utilized to develop the first second order accurate PB solver that is numerically stable in dealing with discontinuous dielectric coefficients, complex geometric singularities and singular source charges. The present work develops the PB based MD approach using the MIB method. New formulation of electrostatic forces is derived to allow the use of sharp molecular surfaces. Accurate reaction field forces are obtained by directly differentiating the electrostatic potential. Dielectric boundary forces are evaluated at the solvent-solute interface using an accurate Cartesian-grid surface integration method. The electrostatic forces located at reentrant surfaces are appropriately assigned to related atoms. Extensive numerical tests are carried out to validate the accuracy and stability of the present electrostatic force calculation. The new PB based MD method is implemented in conjunction with the AMBER package. MIB based MD simulations of biomolecules are demonstrated via a few example systems.     

Structural phase stability,elastic parameters and thermal properties of YN from first-principles calculation

The structural phase stability, elastic parameters and thermodynamic properties of YN at normal and under high pressure are reported. The calculations are mainly performed using the full-potential linearized augmented plane wave method within the density functional theory. Both local density approximation (LDA) and generalized gradient approximation (GGA) are used to model the correlation-exchange potential. The calculated equilibrium lattice parameter and the bulk modulus show good accordance with the experimental and previous theoretical reports. The phase transition from the NaCl (B1) structure to the CsCl (B2) structure is found to occur at 131?GPa within GGA and 115?GPa within LDA. The linear pressure coefficients of the different elastic moduli being addressed here are also determined along with the mechanical and dynamical stability criteria which are shown to be satisfied for YN with B1 phase under normal conditions. Besides, the heat capacity and other thermodynamic parameters are examined and discussed versus temperature.     

Unoccupied electronic states in quaterphenyl oligomer films and at the film-gold and film-oxidized silicon interfaces

Thin films of 4-quaterphenyl (4-QP) are thermally deposited in an ultrahigh vacuum on polycrystalline gold and oxidized silicon substrates. In the process of deposition, the structure of unoccupied electron states 5–20 eV above the Fermi level (E _F) and the surface potential are monitored by the method of total current spectroscopy (TCS) using an incident beam of low-energy electrons. During the deposition, the electron work function of the surface changes because of a change in the surface layer composition, reaching a steady-state value of 4.3 ± 0.1 eV at a 4-QP film thickness of 8–10 nm. The density of valence states (DOVS) and the density of unoccupied states (DOUS) in model 4-QP films are calculated using the linearized augmented plane wave method in the generalized gradient approximation of the density functional theory. In the model 4-QP structure, the minimal spacing between carbon atoms of neighboring 4-QP molecules is taken to be 0.4 nm in order that intermolecular interaction can be assumed to be relatively weak, which is observed in disordered 4-QP films. The TCS-measured DOUS and the DOUS predicted theoretically are in good agreement.     

Simplified theory of the impulse response of an optical degenerate four-wave mixing cell

It is shown that the linearized theory of transient degenerate four-wave mixing (DFWM) is analogous to the case of a linear string with nonrigid support, imbedded in a repulsive quadratic potential. The dispersion relation for the latter permits an extremely simple derivation of the impulse response of a finite-length DFWM cell.     

Stationary,cylindrically symmetric sources in the linearized limit of topologically massive gravity

In the linearized theory of topologically massive gravitation, we consider the spacetime describing a stationary, cylindrically symmetric source. We calculate the asymptotic form of the corresponding metric. We find an off-diagonal component even if the source has a vanishing angular momentum. Moreover, we determine the component representing the Newtonian potential. The non-spinning point source is obtained as a limit case within the framework of the Abelian Higgs model.     

Torsional wave dispersion in a finitely pre-strained hollow sandwich circular cylinder

This paper studies torsional wave dispersion in a three-layered (sandwich) hollow cylinder with finite initial strains. The investigations are carried out within the scope of the piecewise homogeneous body model with the use of the three-dimensional linearized theory of elastic waves in initially stressed bodies. The mechanical relations of the materials of the cylinders are described through their harmonic potential. The analytical expression is obtained for the low wavenumber limit values of the torsional wave propagation velocity. The numerical results on the influence of the initial stretching or compression of the cylinders along the torsional wave propagation direction are presented and discussed.     

Spintronic properties of the Ti2CoB Heusler compound by density functional theory

The electronic structure and magnetic properties of the Ti₂CoB Heusler compound with a high-ordered CuHg₂Ti structure were investigated using the self-consistent full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). Spin-polarized calculations show that the Ti₂CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μ_B at the equilibrium lattice constant, a=5.74 Å. The Ti₂CoB Heusler compound is ferromagnetic below the equilibrium lattice constant and ferrimagnetic above the equilibrium lattice constant. A large peak in majority-spin DOS and an energy gap in minority-spin DOS are observed at the Fermi level, yielding a spin polarization of 100%. A spin polarization higher than 90% is achieved for a wide range of lattice constants between 5.6 and 6.0 Å.     

“Linearized” dynamical mean-field theory for the Mott-Hubbard transition

The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the Fermi energy. In this approach, the DMFT equations are linearized, and the value for the critical Coulomb repulsion can be calculated analytically. For the symmetric single-band Hubbard model at zero temperature, the critical value is found to be given by 6 times the square root of the second moment of the free (U=0) density of states. This result is in good agreement with the numerical value obtained from the Projective Selfconsistent Method and recent Numerical Renormalization Group calculations for the Bethe and the hypercubic lattice in infinite dimensions. The generalization to more complicated lattices is discussed. The “linearized DMFT” yields plausible results for the complete geometry dependence of the critical interaction. Received 6 May 1999 and Received in final form 2 July 1999     

Transverse magnetic wave propagation along flat biological membranes

Propagation of the transverse magnetic waves along flat biological membranes are studied within the framework of the classical electrodynamics. The ionic excitations adjacent to the exterior and interior surfaces of the flat cell membranes are modeled by a quasi two-dimensional (2D) layers of counter-ions fluid which is described by means of the linearized hydrodynamic theory. Dispersion relation of the plasma wave in the system is obtained by solving Maxwell and fluid equations with appropriate boundary conditions.     

Scattering of Quasi-Two-Dimentional Electrons of the GaAs/Al x Ga1–x As Superlattice by Polar Optical Phonons in the Dielectric Continuum Model

The longitudinal and transverse mobility of electrons in the ground miniband of the GaAs/AlGaAs superlattice (SL) is calculated for the case of scattering on the long-range potential of polar optical (PO) phonons at T = 300 K. The partial contributions of different oscillation modes of the long-range PO-phonon potential to the mobility and effective relaxation time are analyzed. The dependences of the mobility and pulse effective relaxation time on the SL parameters are investigated. The calculation is made using a linearized Boltzmann equation. The scalar PO-phonon potential is calculated within the dielectric continuum model.     

基底性质对二维层状电子气感应电场的影响

采用线性化量子流体动力学模型,研究了载能粒子与二维层状电子气相互作用时的集体静电激发现象。在适当的边界条件下推导出感应电势,入射粒子所受的阻止力和侧向力的一般表达式,讨论了存在绝缘基底情况下基底介电常数对感应电势、阻止力及侧向力的影响。结果表明:当入射粒子速度较小时,基底的极化电场较弱,其介电常数的变化对感应电场几乎无影响,而当速度较高时因极化电场较强而影响很大;入射粒子距离与基底相连的电子气平面越近,基底介电常数对各物理量的影响越大。     

Optical and electronic properties of pure and fully hydrogenated SiC and GeC nanosheets: first-principles study

In this work, the electronic and linear optical properties of pure and fully hydrogenated SiC and GeC nanosheets have been studied using the full potential linearized augmented plane wave method within the density functional theory. Our study on SiC and GeC has confirmed their potential applications in electronic devices. The dielectric tensor is derived within the random phase approximation. The dielectric function, reflectivity, energy loss function and refraction index of these nanosheets for parallel (E||X) and perpendicular (E||Z) electric field polarization directions are well described. It is observed that hydrogenated nanosheets have semiconductor behavior with anisotropic optical spectra for both E||X and E||Z polarization direction. Also, hydrogenated nanosheets provide new electronic transitions between their neighboring atoms.     

To what extent of ion neutralization can multivalent ion distributions around RNA-like macroions be described by Poisson-Boltzmann theory?

Nucleic acids are negatively charged biomolecules, and metal ions in solutions are important to their folding structures and thermodynamics, especially multivalent ions. However, it has been suggested that the binding of multivalent ions to nucleic acids cannot be quantitatively described by the well-established Poisson-Boltzmann(PB) theory. In this work, we made extensive calculations of ion distributions around various RNA-like macroions in divalent and trivalent salt solutions by PB theory and Monte Carlo(MC) simulations. Our calculations show that PB theory appears to underestimate multivalent ion distributions around RNA-like macroions while can reliably predict monovalent ion distributions. Our extensive comparisons between PB theory and MC simulations indicate that when an RNA-like macroion gets ion neutralization beyond a "critical" value, the multivalent ion distribution around that macroion can be approximately described by PB theory.Furthermore, an empirical formula was obtained to approximately quantify the critical ion neutralization for various RNAlike macroions in multivalent salt solutions, and this empirical formula was shown to work well for various real nucleic acids including RNAs and DNAs.