Standing waves, clustering, and phase waves in 1D simulations of kinetic relaxation oscillations in NO+NH3 on Pt(1 0 0) coupled by diffusion

The Lombardo–Imbihl–Fink (LFI) ODE model of the NO+NH₃ reaction on a Pt(1 0 0) surface shows stable relaxation oscillations with very sharp transitions for temperatures T between 404 and 433 K. Here we study numerically the effect of linear diffusive coupling of these oscillators in one spatial dimension. Depending on the parameters and initial conditions we find a rich variety of spatio-temporal patterns which we group into four main regimes: bulk oscillations (BOs), standing waves (SW), phase clusters (PC), and phase waves (PW). Two key ingredients for SW and PC are identified, namely the relaxation type of the ODE oscillations and a nonlocal (and nonglobal) coupling due to relatively fast diffusion of the kinetically slaved variables NH₃ and H. In particular, the latter replaces the global coupling through the gas phase used to obtain SW and PC in models of related surface reactions. The PW exist only under the assumption of (relatively) slow diffusion of NH₃ and H.     

Surface Nitridation of Molybdenum by Laser-promoted Reaction

l.IntroductionowingtotheirpromisingproPertiesandPOtentialapplications,transitionmetalni-trideshavedrawngreatattentionandthepreparationandinvestigationofthesecom-poundshavebeenasubjectbothofscientificandoftechnologicalinterest.Transitionmetalnitridescombineadvantagesofexce1lenthardness,highmeltingPOint,goodchemi-calstabilityandhigheIectricalconductivity[11,henceoverlaySofthesecompoundshavefoundwideappIicationsinvariousfie1ds.Molybdenumnitrides,inparticular,havealsoemergedasverypromisingcandi…     

A partial differential equation which describes an interatomic surface

In this work we present a first-order partial differential equationwhich defines the topology of single ‘atomic entities’in multiatomic systems. Such an equation, obtained by R. F.W. Bader, is here analysed and discussed from a general mathematicalpoint of view; a method is then proposed for defining the initialor boundary condition. With this contribution we would liketo promote and stimulate a more detailed analysis which goesbeyond practical purposes and basic mathematical analysis inorder to have a deeper understanding of the theory behind theequation and its consequences for practical applications.     

Unconventional antiferromagnetic correlations of the doped Haldane gapsystem Y 2 BaNi 1 - x Zn x O 5

We make a new proposal to describe the very low temperature susceptibility of the doped Haldane gap compound Y₂BaNi_1-xZn_xO₅. We propose a new mean field model relevant for this compound. The ground state of this mean field model is unconventional because antiferromagnetism coexists with random dimers. We present new susceptibility experiments at very low temperature. We obtain a Curie-Weiss susceptibility χ( T ) ∼ C /(Θ + T ) as expected for antiferromagnetic correlations but we do not obtain a direct signature of antiferromagnetic long range order. We explain how to obtain the “impurity” susceptibility ( T ) by subtracting the Haldane gap contribution to the total susceptibility. In the temperature range [1 K, 300 K] the experimental data are well fitted by T ( T ) = C _imp 1 + T _imp / T . In the temperature range [100 mK, 1 K] the experimental data are well fitted by T ( T ) = A ln( T / T _c ), where T _c increases with x. This fit suggests the existence of a finite Néel temperature which is however too small to be probed directly in our experiments. We also obtain a maximum in the temperature dependence of the ac-susceptibility ( T ) which suggests the existence of antiferromagnetic correlations at very low temperature. Received 17 July 2001     

A hybrid finite-element–volume-of-fluid method for simulating free surface flows and interfaces

A numerical technique is developed for the simulation of free surface flows and interfaces. This technique combines the strength on the finite element method (FEM) in calculating the field variables for a deforming boundary and the versatility of the volume-of-fluid (VOF) technique in advection of the fluid interfaces. The advantage of the VOF technique is that it allows the simulation of interfaces with large deformations, including surface merging and breaking. However, its disadantage is that is solving the flow equations, it cannot resolve interfaces smaller than the cell size, since information on the subgrid scale is lost. Therefore the accuracy of the interface reconstruction and the treatment of the boundary conditions (i.e. viscous stresses and surface tension forces) become grid-size-dependent. On the other hand, the FEM with deforming interface mesh allows accurate implementation of the boundary conditions, but it cannot handle large surface deformations occurring in breaking and merging of liquid regions. Combining the two methods into a hybrid FEM-VOF method eliminates the major shortcomings of both. The outcome is a technique which can handle large surface deformations with accurate treatment of the boundary conditions. For illustration, two computational examples are presented, namely the instability and break-up of a capillary jet and the coalescence collision of two liquid drops.     

Reinforcement effect of MAA on nano‐CaCo3‐filled EPDM vulcanizates and possible mechanism

Methacrylic acid (MAA) was used as in situ surface modifier to improve the interface interaction between nano‐CaCO₃ particle and ethylene–propylene–diene monomer (EPDM) matrix, and hence the mechanical properties of nano‐CaCO₃‐filled EPDM vulcanizates. The results showed that the incorporation of MAA improved the filler–matrix interaction, which was proved by Fourier transformation infrared spectrometer (FTIR), Kraus equation, crosslink density determination, and scanning electron microscope (SEM). The formation of carboxylate and the participation of MAA in the crosslinking of EPDM indicated the strong filler–matrix interaction from the aspect of chemical reaction. The results of Kraus equation showed that the presence of MAA enhanced the reinforcement extent of nano‐CaCO₃ on EPDM vulcanizates. Crosslink density determination proved the formation of the ionic crosslinks in EPDM vulcanizates with the existence of MAA. The filler particles on tensile fracture were embedded in the matrix and could not be observed obviously, indicating that a strong interfacial interaction between the filler and the matrix had been achieved with the incorporation of MAA. Meanwhile, the presence of MAA remarkably increased the modulus and tensile strength of the vulcanizates, without negative effect on the high elongation at break. Furthermore, the ionic bond was thought to be formed only on filler surface because of the absolute deficiency of MAA, which resulted in the possible structure where filler particles were considered as crosslink points. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 1226–1236, 2006     

Thermodynamic and surface properties of Sb-Sn and In-Sn liquid alloys

The thermodynamic properties of Sb-Sn and In-Sn liquid alloys have been studied using the quasi-chemical model for compound forming binary alloys and that for simple regular alloys. The concentration fluctuation S _cc(0) and the Warren-Cowley short-range order parameter (α ₁) were determined for the whole concentration range at a temperature of 770 K. The surface tensions of these liquid alloys were determined for the whole concentration range by using energetics determined from thermodynamic calculations. In all calculations, In-Sn manifested properties very close to alloys of ideal mixing, while Sb-Sn showed properties that are asymmetric about equiatomic composition. Our results suggest that a weak complex of the form SbSn₂ could be present in the Sb-Sn alloy at a temperature of about 770 K.     

Algorithms for finding proper essential surfaces in 3-manifolds

In this paper, we present an algorithm which, for a given compact orientable irreducible boundary irreducible 3-manifold M, verifies whether M contains an essential orientable surface (possibly, with boundary), whose genus is at most N. The algorithm is based on Haken’s theory of normal surfaces, and on a trick suggested by Jaco and consisting in estimating the mean length of boundary curves in an unknown essential surface of a given genus in the given manifold.     

Numerical simulation of critical dependences for symmetric two-layered Josephson junctions

Partial critical dependences of the form current-magnetic field in a two-layered symmetric Josephson junction are modeled. A numerical experiment shows that, for the zero interaction coefficient between the layers of the junction, jumps of the critical currents corresponding to different distributions of the magnetic fluxes in the layers may appear on the critical curves. This fact allows a mathematical interpretation of the results of some recent experimental results for two-layered junctions as a consequence of discontinuities of partial critical curves.     

Computation of moisture and temperature profiles in soil—The coupled model

The coupled model has been developed in this study for moisture transport and beat exchange in soil. The model is driven by atmospheric conditions measured in a field. The concept that soil has a surface resistance to evaporation is introduced in order to relate the evaporation from surface with the vapour flux in air. With the use of this concept, the simulation results agree quite well with the measured data.