A finite‐capacity queue with exhaustive vacation/close‐down/setup times and Markovian arrival processes

We consider a finitecapacity singleserver vacation model with closedown/setup times and Markovian arrival processes (MAP). The queueing model has potential applications in classical IP over ATM or IP switching systems, where the closedown time corresponds to an inactive timer and the setup time to the time delay to set up a switched virtual connection (SVC) by the signaling protocol. The vacation time may be considered as the time period required to release an SVC or as the time during which the server goes to set up other SVCs. By using the supplementary variable technique, we obtain the queue length distribution at an arbitrary instant, the loss probability, the setup rate, as well as the Laplace–Stieltjes transforms of both the virtual and actual waiting time distributions.     

Berry phase correction to electron density of states in solids

Liouville's theorem on the conservation of phase-space volume is violated by Berry phase in the semiclassical dynamics of Bloch electrons. This leads to a modification of the phase-space density of states, whose significance is discussed in a number of examples: field modification of the Fermi-sea volume, connection to the anomalous Hall effect, and a general formula for orbital magnetization. The effective quantum mechanics of Bloch electrons is also sketched, where the modified density of states plays an essential role.     

Vibrational analysis for multi-channel decomposition reactions of o-pyridyl radical based on DFT methods

The decomposition reaction pathways of o-pyridyl were investigated extensively at the B3LYP/6-311G** level. With the relative energies after zero-point energy correction, the potential energy surface was drawn out. The vibrational frequencies for all species were predicted and the reaction mechanism was elucidated utilizing vibrational frequencies and vibrational mode analysis. The primary products of o-pyridyl decomposition reactions are acetylene and cyanoacetylene.     

Inside or outside a ligand cleft? Synthetic, structural, and kinetic inertness studies of zinc, cadmium, and mercury complexes of cross-bridged cyclam and cyclen

Ethylene cross-bridging of the popular tetraazamacrocyclic ligand cyclam has led to metal complexes with enhanced kinetic inertness. The synthesis and spectral characterization of zinc(II), cadmium(II), and mercury(II) complexes of cross-bridged cyclam (L1) as well as cross-bridged cyclen (L2) are reported along with the details of our synthetic route to L2. X-ray structural studies revealed that all Zn(II) and Cd(II) cations are fully kappa(4)N-coordinated inside the respective ligand's molecular cleft with L1 providing the better fit for Zn(II). While Hg(II) is similarly coordinated to L2, it has been found to complex L1 outside the ligand cleft in a novel exo-kappa(2)N-mode. Solution NMR data of the kappa(4)N complexes are consistent with the presence of only a single cis-folded isomer in each case. Ligand (1)H and (13)C coupling to both (111,113)Cd and (199)Hg in their complexes can be clearly discerned. The relative kinetic inertness of representative cross-bridged complexes in acidic aqueous solution has been assessed and found to be in the following order: Zn(II) > Cd(II)[dbl greater-than] Hg(II). The data also reaffirm that cross-bridged cyclam ligand L1 forms a substantially more inert complex with zinc(II) than either the smaller cyclen analogue L2 or the unbridged 1,4,8,11-tetramethyl-cyclam L3.     

First principles calculation of anomalous Hall conductivity in ferromagnetic bcc Fe

We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states. This dc conductivity has the same origin as the well-known magneto-optical effect, and our result accounts for experimental measurement on Fe crystals with no adjustable parameters.     

Disordered nanocrystalline superconducting PbMo6S8 with a very large upper critical field

Large increases in the upper critical field B(C2)(0) are reported in bulk superconductors that demonstrate another novel property for nanocrystalline materials. Disordered nanocrystalline PbMo6S8 superconductors were fabricated by mechanical milling and hot isostatic pressing. Conventional PbMo6S8 has B(C2)(0) approximately 50 T. The nanocrystalline materials have higher resistivity (rho(N)) and B(C2)(0) approximately 100 T. The disorder produced in these nanocrystalline materials is significantly different from that produced by doping because it increases rho(N) and, hence, B(C2)(0) without significantly reducing the electronic density of states or superconducting transition temperature (T(C)). Furthermore, the disorder reduces the electron mean-free path to approximately 1 nm which is more than an order of magnitude smaller than the grain size and necessary to achieve the unprecedented increase in B(C2)(0).     

Nonlinear evolution of quantum states in the adiabatic regime

We investigate adiabatic evolution of quantum states as governed by the nonlinear Schr?dinger equation and provide examples of applications with a nonlinear tunneling model for Bose-Einstein condensates. Our analysis not only spells out conditions for adiabatic evolution of eigenstates but also characterizes the motion of noneigenstates which cannot be obtained from the former in the absence of the superposition principle. We find that Aharonov-Anandan phases play the role of classical canonical actions and are conserved in the adiabatic evolution of noneigenstates.     

Consideration of molecular weight during compound selection in virtual target-based database screening

Virtual database screening allows for millions of chemical compounds to be computationally selected based on structural complimentary to known inhibitors or to a target binding site on a biological macromolecule. Compound selection in virtual database screening when targeting a biological macromolecule is typically based on the interaction energy between the chemical compound and the target macromolecule. In the present study it is shown that this approach is biased toward the selection of high molecular weight compounds due to the contribution of the compound size to the energy score. To account for molecular weight during energy based screening, we propose normalization strategies based on the total number of heavy atoms in the chemical compounds being screened. This approach is computationally efficient and produces molecular weight distributions of selected compounds that can be selected to be (1) lower than that of the original database used in the virtual screening, which may be desirable for selection of leadlike compounds or (2) similar to that of the original database, which may be desirable for the selection of drug-like compounds. By eliminating the bias in target-based database screening toward higher molecular weight compounds it is anticipated that the proposed procedure will enhance the success rate of computer-aided drug design.