Two-dimensional gas of disks: Thermal conductivity

The phenomenon of heat conduction in a two-dimensional gas ofN hard disks is studied in the hydrostatic regime by means of nonequilibrium molecular dynamics (N ranging from 100 to 8000). For systems withN1500 the temperature and density profiles observed are in excellent agreement with the continuous theory, but the conductivityk differs from the one derived from Enskog's theory in a systematic way. This difference seems to slowly decrease with increasing density.     

Theoretical study of HCN and HNC neutral and charged clusters

A theoretical study of linear and cyclic clusters of (HCN)n and (HNC)n (up to n = 10) has been carried out by means of DFT and MP2 ab initio methods. The transition states linking the cyclic clusters show high energetic barriers that prevent the spontaneous transformation of the high-energy clusters, (HNC)n, into the low-energy ones, (HCN)n. The effect of the protonation/deprotonation of the linear clusters has also been explored. The results show that (HNC)n clusters with n values larger than six are thermodynamically more stable as charged systems than as neutral ones. The geometrical results have been analyzed using a Steiner-Limbach plot. The electron density and its Laplacian at the bond critical points correlate with the corresponding bond distances by means of two exponential functions, one for the open shell and another for the closed shell cases.     

Kinetics of methane combustion on Fe2O3/TiO2 catalysts

The objective of this work was to study the kinetics of methane combustion for a series of Fe₂O₃/TiO₂ catalysts. An increase in activity is observed as iron loading increases, and can be attributed to an increase of surface coverage by Fe₂O₃ species. Kinetic studies revealed that the reaction orders with respect to methane, oxygen, carbon dioxide and water are 1, 0, 0 and -1 respectively. This revised version was published online in June 2006 with corrections to the Cover Date.     

A computational study of 2J(HH)(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

Several theoretical methods have been used to compute (2)J(HH) in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide (1)J(XH) spin-spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom.     

Multifactorial optimization approach for the determination of polycyclic aromatic hydrocarbons in river sediments by gas chromatography-quadrupole ion trap selected ion storage mass spectrometry

A procedure for the determination of very low polycyclic aromatic hydrocarbons (PAHs) concentrations in sediment samples has been developed by gas chromatography-quadrupole ion trap mass spectrometry (GC-QIT MS) after extraction with dichloromethane and purification by using silica gel cleanup. Identification and quantification of analytes were based on the selected ion storage (SIS) strategy using deuterated PAHs as internal standards. In order to search out the main factors affecting the SIS mass spectrometry efficiency, four MS parameters, including target total ion count (TTIC), waveform amplitude (WA), transfer line (XLT) and ion trap temperatures (ITT) were subjected to a complete multifactorial design. The most relevant parameters obtained (TTIC and WA) were optimized by a rotatable and orthogonal composite design. Optimum values for these parameters were selected for the development of the method involving PAH determination in sediment samples. The optimized method exhibited a range of 111-760% higher signal-to-noise (S/N) ratios for PAHs in comparison with the method operated by the default conditions, demonstrating that the multifactorial optimization contributed to substantially improve the sensitivity of the GC-QIT MS determination. The accuracy of the method was verified by analyzing NWRI EC-3 certified reference material (Lake Ontario sediment). The selectivity, sensitivity (limits of quantification were in the range of 0.02-11.0 ng g(-1)), accuracy (recoveries >or=77%) and precision (RSD相似文献   

Vapor—liquid equilibria of the ternary system CF4CHF3CClF3 at 199.80 K and 3.447 and 6.895 bars

The vapor and liquid phase equilibrium compositions of the ternary system CF₄CHF₃CClF₃ were measured under isothermal and isobaric conditions of 199.80 K and 3.447 and 6.895 bars, respectively, using a vapor-recirculation apparatus. In accordance with the vapor phase being described by a modified Redlich—Kwong equation of state, liquid-phase activity coefficients were calculated and compared with the values predicted by the Wilson equation from available parameters for the three binary systems. Good agreement was found. The correlation developed allows calculation of the equilibrium compositions at 199.80 K and any pressure between 1.544 and 15.272 bars.     

Hamiltonian treatment of the spherically symmetric einstein-Yang-Mills system

A canonical formalism of the dynamics of interacting spherically symmetric Yang-Mills and gravitational fields is presented. The work is based on Dirac's technique for constrained hamiltonian systems. The gauge freedom of the Yang-Mills field is treated in the same footing with the coordinate transformation freedom of the gravitational field. In particular, the fixation of coordinates and the fixation of the internal gauge are achieved by totally similar techniques. Two classes of spherically symmetric motions are considered: (i) the class for which the Yang-Mills potentials themselves are spherically symmetric (“manifest spherical symmetry”). In this case the results are valid for an arbitrary gauge group; and (ii) the class for which, in the SO(3) gauge group, a rotation in physical space is compensated by a rotation of equal magnitude but opposite direction in isospin space (“spherical symmetry up to a gauge transformation”). For manifest spherical symmetry the problem amounts to effectively dealing with an abelian gauge group and the most general solution of the field equations turns out to be the Reissner-Nordström metric with a Coulomb field. For spherical symmetry up to a gauge transformation the problem is more interesting. the formalism contains then, besides the gravitational variables, three pairs of functions of the radial coordinate that describe the degrees of freedom of the Yang-Mills field. Two pairs of these functions can be combined into a complex field ψ and its conjugate. The hamiltonian is then invariant under r-dependent rotations in the complex ψ-plane. The third degree of freedom plays the role of a compensating field associated with this invariance under localized U(l) rotations. The compensating field can always be brought to zero by a gauge transformation. After this is done the gauge is completely fixed but the problem remains invariant under position independent rotations in the ψ plane. Static solutions of the field equations in this gauge are of the form ψ(r) = (r) exp (iΘ) with Θ independent of position. The particular case Θ = 0 corresponds to the Wu-Yang ansatz. A nontrivial static solution can be found in closed form. The Yang-Mills field is of the generalized Wu-Yang type with an extra electric term, and the metric is the Reissner-Nordström one. It is pointed out that a Higgs field can be easily introduced in the formalism. The addition of the Higgs field does not destroy the invariance of the Hamiltonian under r-dependent rotations in the ψ-plane. The conserved quantity associated with the invariance under ψ → exp (i(const))ψ coincides with the electric charge as defined by 't Hooft in a more general context.     

A numerical method for solving initial-value-problems with spline functions

A numerical method, using spline functions of degree five, for obtaining approximate solutions to initial value problems is presented. It is shown that the method is stable and the convergence is analysed. Some numerical experiments are included.This work was supported by the I.N.I.C.     

A note on unparticle in lower dimensions

Using the gauge-invariant but path-dependent variables formalism, we examine the effect of the space–time dimensionality on a physical observable in the unparticle scenario. We explicitly show that long-range forces between particles mediated by unparticles are still present whenever we go over into lower dimensions.