Shell Model Study of Local and Global Energy Barriers in KDP

We perform a study of the energetics of KH2PO4 (KDP) by using a shell model (SM) which was constructed by adjusting the interaction parameters to ab initio calculations, and was fitted to reproduce phonons, polarization-inversion energies and structural properties. We calculate the energy profiles by performing global displacements and local distortions following the ferroelectric (FE) mode pattern in clusters of different sizes embedded in a paraelectric (PE) phase matrix. These properties are expected to be relevant to the PE-FE phase transition. The obtained SM results are compared to corresponding ab initio (AI) data. The global instabilities are found in good agreement for both KDP and DKDP. We also find qualitative good agreement in the KDP structure and even quantitative agreement in the expanded DKDP structure for the local distortions. The SM results reproduce well different trends like increasing instabilities as the cluster sizes grows, as the heavier atoms are included, and as the volume is increased, in accordance with the corresponding data from AI calculations.

Effects of the correction of particle microbial contamination and particle transit model in the rumen on in situ protein evaluation of grass hays.

Effects of considering the particle comminution rate -kc- in addition to particle rumen outflow -kp- and the ruminal microbial contamination on estimates of by-pass and intestinal digestibility of DM, organic matter and crude protein were examined in perennial ryegrass and oat hays. By-pass kc-kp-based values of amino acids were also determined. This study was performed using particle transit, in situ and 15N techniques on three rumen and duodenum-cannulated wethers. The above estimates were determined using composite samples from rumen-incubated residues representative of feed by-pass. Considering the comminution rate, kc, modified the contribution of the incubated residues to these samples in both hays and revealed a higher microbial contamination, consistently in oat hay and only as a tendency for crude protein in ryegrass hay. Not considering kc or rumen microbial contamination overvalued by-pass and intestinal digestibility in both hays. Therefore, non-microbial-corrected kp-based values of intestinal digested crude protein were overestimated as compared with corrected and kc-kp-based values in ryegrass hay -17.4 vs 4.40%- and in oat hay -5.73 vs 0.19%-. Both factors should be considered to obtain accurate in situ estimates in grasses, as the protein value of grasses is very conditioned by the microbial synthesis derived from their ruminal fermentation. Consistent overvaluations of amino acid by-pass due to not correcting microbial contamination were detected in both hays, with large variable errors among amino acids. A similar degradation pattern of amino acids was recorded in both hays. Cysteine, methionine, leucine and valine were the most degradation-resistant amino acids.

Single ionization of helium by antiproton impact

We study the ionization of helium (fie) in collision with antiprotons (p) in the energy range from 10 keV to 1000 keV. We adopt a semiclassical single center close coupling approach in which the wave function for the electron is expanded in a B-spline basis centered on the nucleus of the He atom, The calculations are performed using two different models: the independent particle (IP) model and the one-electron (OE) approximation. The interaction between the active electron and the rest of the atom, i.e. passive electron and nucleus, is represented by a model potential. The results obtained are compared with experimental data as well as with existing theoretical calculations. (c) 2005 Published by Elsevier B.V.

Particle fluid mechanics in shear flows, acoustic waves, and shock waves

Three different categories of flow problems of a fluid containing small particles are being considered here. They are: (i) a fluid containing small, non-reacting particles (Parts I and II); (ii) a fluid containing reacting particles (Parts III and IV); and (iii) a fluid containing particles of two distinct sizes with collisions between two groups of particles (Part V).

Part I

A numerical solution is obtained for a fluid containing small particles flowing over an infinite disc rotating at a constant angular velocity. It is a boundary layer type flow, and the boundary layer thickness for the mixture is estimated. For large Reynolds number, the solution suggests the boundary layer approximation of a fluid-particle mixture by assuming W = W_p. The error introduced is consistent with the Prandtl’s boundary layer approximation. Outside the boundary layer, the flow field has to satisfy the “inviscid equation” in which the viscous stress terms are absent while the drag force between the particle cloud and the fluid is still important. Increase of particle concentration reduces the boundary layer thickness and the amount of mixture being transported outwardly is reduced. A new parameter, β = 1/Ω τ_v, is introduced which is also proportional to μ. The secondary flow of the particle cloud depends very much on β. For small values of β, the particle cloud velocity attains its maximum value on the surface of the disc, and for infinitely large values of β, both the radial and axial particle velocity components vanish on the surface of the disc.

Part II

The “inviscid” equation for a gas-particle mixture is linearized to describe the flow over a wavy wall. Corresponding to the Prandtl-Glauert equation for pure gas, a fourth order partial differential equation in terms of the velocity potential ϕ is obtained for the mixture. The solution is obtained for the flow over a periodic wavy wall. For equilibrium flows where λ_v and λ_T approach zero and frozen flows in which λ_v and λ_T become infinitely large, the flow problem is basically similar to that obtained by Ackeret for a pure gas. For finite values of λ_v and λ_T, all quantities except v are not in phase with the wavy wall. Thus the drag coefficient C_D is present even in the subsonic case, and similarly, all quantities decay exponentially for supersonic flows. The phase shift and the attenuation factor increase for increasing particle concentration.

Part III

Using the boundary layer approximation, the initial development of the combustion zone between the laminar mixing of two parallel streams of oxidizing agent and small, solid, combustible particles suspended in an inert gas is investigated. For the special case when the two streams are moving at the same speed, a Green’s function exists for the differential equations describing first order gas temperature and oxidizer concentration. Solutions in terms of error functions and exponential integrals are obtained. Reactions occur within a relatively thin region of the order of λ_D. Thus, it seems advantageous in the general study of two-dimensional laminar flame problems to introduce a chemical boundary layer of thickness λ_D within which reactions take place. Outside this chemical boundary layer, the flow field corresponds to the ordinary fluid dynamics without chemical reaction.

Part IV

The shock wave structure in a condensing medium of small liquid droplets suspended in a homogeneous gas-vapor mixture consists of the conventional compressive wave followed by a relaxation region in which the particle cloud and gas mixture attain momentum and thermal equilibrium. Immediately following the compressive wave, the partial pressure corresponding to the vapor concentration in the gas mixture is higher than the vapor pressure of the liquid droplets and condensation sets in. Farther downstream of the shock, evaporation appears when the particle temperature is raised by the hot surrounding gas mixture. The thickness of the condensation region depends very much on the latent heat. For relatively high latent heat, the condensation zone is small compared with Ʌ_D.

For solid particles suspended initially in an inert gas, the relaxation zone immediately following the compression wave consists of a region where the particle temperature is first being raised to its melting point. When the particles are totally melted as the particle temperature is further increased, evaporation of the particles also plays a role.

The equilibrium condition downstream of the shock can be calculated and is independent of the model of the particle-gas mixture interaction.

Part V

For a gas containing particles of two distinct sizes and satisfying certain conditions, momentum transfer due to collisions between the two groups of particles can be taken into consideration using the classical elastic spherical ball model. Both in the relatively simple problem of normal shock wave and the perturbation solutions for the nozzle flow, the transfer of momentum due to collisions which decreases the velocity difference between the two groups of particles is clearly demonstrated. The difference in temperature as compared with the collisionless case is quite negligible.

Rotation alignment in neutron-rich Cr isotopes: A probe of deformed single-particle levels across N=40

Recent experiments have reached the neutron-rich Cr isotope with N = 40 and confirmed enhanced collectivity near this subshell. The current data focus on low-spin spectroscopy only, with little information on the states where high-j particles align their spins with the system rotation. By applying the projected shell model, we show that rotation alignment occurs in neutron-rich even-even Cr nuclei as early as spin 8 (h) over bar h and, owing to shell filling, the aligning particles differ in different isotopes. It is suggested that observation of irregularities in moments of inertia is a direct probe of the deformed single-particle scheme in this exotic mass region.

Extracting single-particle information for the superheavy mass region by studying excited structure in transfermium nuclei

Recent experimental advances have made it possible to study spectroscopy in very heavy nuclei. We show that from the excited high-spin structure of transfermium isotopes, one may gain useful information on single-particle states for the superheavy mass region, which is the key to locating the anticipated 'island of stability'. In this work, we employ the Projected Shell Model for Cf, Fm, and No isotopes to study rotation alignment of the particles that occupy particular high-j intruder orbitals.

Particle Size-Dependent Charge Ordering and Magnetic Properties in Pr0.55Ca0.45MnO3

A series of Pr0.55Ca0.45MnO3 compounds with average particle size ranging from 2000 to 30 nm have been synthesized by the sol-gel method and their charge ordering (CO) and magnetic properties are investigated. It is observed that with particle size decreasing, the CO transition is gradually suppressed and finally disappears upon particle size down to 35 nm, while the ferromagnetism (FM) emerges and exhibits a nonmonotonous variation with a maximum at 45 nm samples. The FM components in all samples never reach long-range ordering but rather only show short-range clusters. A new explanation considering the coupling between lattice, charge, and spin in the system is raised to understand the suppression of the CO state, Both the competition between the CO/AFM and FM states and the core-shell model are employed to explain the variation of the FM phase. These results may provide a deeper insight into the physics of particle size effect on the charge ordering manganite.

An Independent-Connection Model for Traffic Matrices

A common assumption made in traffic matrix (TM) modeling and estimation is independence of a packet's network ingress and egress. We argue that in real IP networks, this assumption should not and does not hold. The fact that most traffic consists of two-way exchanges of packets means that traffic streams flowing in opposite directions at any point in the network are not independent. In this paper we propose a model for traffic matrices based on independence of connections rather than packets. We argue that the independent connection (IC) model is more intuitive, and has a more direct connection to underlying network phenomena than the gravity model. To validate the IC model, we show that it fits real data better than the gravity model and that it works well as a prior in the TM estimation problem. We study the model's parameters empirically and identify useful stability properties. This justifies the use of the simpler versions of the model for TM applications. To illustrate the utility of the model we focus on two such applications: synthetic TM generation and TM estimation. To the best of our knowledge this is the first traffic matrix model that incorporates properties of bidirectional traffic.

Current model capabilities for simulating black carbon and sulfate concentrations in the Arctic atmosphere: a multi-model evaluation using a comprehensive measurement data set

The concentrations of sulfate, black carbon (BC) and other aerosols in the Arctic are characterized by high values in late winter and spring (so-called Arctic Haze) and low values in summer. Models have long been struggling to capture this seasonality and especially the high concentrations associated with Arctic Haze. In this study, we evaluate sulfate and BC concentrations from eleven different models driven with the same emission inventory against a comprehensive pan-Arctic measurement data set over a time period of 2 years (2008–2009). The set of models consisted of one Lagrangian particle dispersion model, four chemistry transport models (CTMs), one atmospheric chemistry-weather forecast model and five chemistry climate models (CCMs), of which two were nudged to meteorological analyses and three were running freely. The measurement data set consisted of surface measurements of equivalent BC (eBC) from five stations (Alert, Barrow, Pallas, Tiksi and Zeppelin), elemental carbon (EC) from Station Nord and Alert and aircraft measurements of refractory BC (rBC) from six different campaigns. We find that the models generally captured the measured eBC or rBC and sulfate concentrations quite well, compared to previous comparisons. However, the aerosol seasonality at the surface is still too weak in most models. Concentrations of eBC and sulfate averaged over three surface sites are underestimated in winter/spring in all but one model (model means for January–March underestimated by 59 and 37 % for BC and sulfate, respectively), whereas concentrations in summer are overestimated in the model mean (by 88 and 44 % for July–September), but with overestimates as well as underestimates present in individual models. The most pronounced eBC underestimates, not included in the above multi-site average, are found for the station Tiksi in Siberia where the measured annual mean eBC concentration is 3 times higher than the average annual mean for all other stations. This suggests an underestimate of BC sources in Russia in the emission inventory used. Based on the campaign data, biomass burning was identified as another cause of the modeling problems. For sulfate, very large differences were found in the model ensemble, with an apparent anti-correlation between modeled surface concentrations and total atmospheric columns. There is a strong correlation between observed sulfate and eBC concentrations with consistent sulfate/eBC slopes found for all Arctic stations, indicating that the sources contributing to sulfate and BC are similar throughout the Arctic and that the aerosols are internally mixed and undergo similar removal. However, only three models reproduced this finding, whereas sulfate and BC are weakly correlated in the other models. Overall, no class of models (e.g., CTMs, CCMs) performed better than the others and differences are independent of model resolution.