Tadpole renormalization and relativistic corrections in lattice NRQCD

We make a comparison of two tadpole renormalization schemes in the context of the quarkonium hyperfine splittings in lattice NRQCD. Improved gauge-field and NRQCD actions are analyzed using the mean-link $u_{0,L}$ in Landau gauge, and using the fourth root of the average plaquette $u_{0,P}$. Simulations are done for $c\bar c$, $b\bar c$, and $b\bar b$ systems. The hyperfine splittings are computed both at leading and at next-to-leading order in the relativistic expansion. Results are obtained at lattice spacings in the range of about 0.14~fm to 0.38~fm. A number of features emerge, all of which favor tadpole renormalization using $u_{0,L}$. This includes much better scaling behavior of the hyperfine splittings in the three quarkonium systems when $u_{0,L}$ is used. We also find that relativistic corrections to the spin splittings are smaller when $u_{0,L}$ is used, particularly for the $c\bar c$ and $b\bar c$ systems. We also see signs of a breakdown in the NRQCD expansion when the bare quark mass falls below about one in lattice units. Simulations with $u_{0,L}$ also appear to be better behaved in this context: the bare quark masses turn out to be larger when $u_{0,L}$ is used, compared to when $u_{0,P}$ is used on lattices with comparable spacings. These results also demonstrate the need to go beyond tree-level tadpole improvement for precision simulations.Comment: 14 pages, 7 figures (minor changes to some phraseology and references

Study of the Barringer Refractor Plate Correlation Spectrometer as a remote sensing instrument

Barringer refractor plate correlation spectrometer as remote sensing instrument of pollutant gases in atmospher

Quarkonium spin structure in lattice NRQCD

Numerical simulations of the quarkonium spin splittings are done in the framework of lattice nonrelativistic quantum chromodynamics (NRQCD). At leading order in the velocity expansion the spin splittings are of $O(M_Q v^4)$, where $M_Q$ is the renormalized quark mass and $v^2$ is the mean squared quark velocity. A systematic analysis is done of all next-to-leading order corrections. This includes the addition of $O(M_Q v^6)$ relativistic interactions, and the removal of $O(a^2 M_Q v^4)$ discretization errors in the leading-order interactions. Simulations are done for both S- and P-wave mesons, with a variety of heavy quark actions and over a wide range of lattice spacings. Two prescriptions for the tadpole improvement of the action are also studied in detail: one using the measured value of the average plaquette, the other using the mean link measured in Landau gauge. Next-to-leading order interactions result in a very large reduction in the charmonium splittings, down by about 60% from their values at leading order. There are further indications that the velocity expansion may be poorly convergent for charmonium. Prelimary results show a small correction to the hyperfine splitting in the Upsilon system.Comment: 16 pages, REVTEX v3.1, 5 postscript figures include

Concept study for a high-efficiency nanowire-based thermoelectric

Materials capable of highly efficient, direct thermal-to-electric energy conversion would have substantial economic potential. Theory predicts that thermoelectric efficiencies approaching the Carnot limit can be achieved at low temperatures in one-dimensional conductors that contain an energy filter such as a double-barrier resonant tunneling structure. The recent advances in growth techniques suggest that such devices can now be realized in heterostructured, semiconductor nanowires. Here we propose specific structural parameters for InAs/InP nanowires that may allow the experimental observation of near-Carnot efficient thermoelectric energy conversion in a single nanowire at low temperature

An initial evaluation of a biohygrothermal model for the purpose of assessing the risk mould growth in UK dwellings

Moulds are organisms that may be found in both the indoor and outdoor environment. Moulds play an important rolebreaking down and digesting organic material, but, if they are significantly present in the indoor environment they mayaffect the health of the occupants. A relative humidity of 80% at wall surfaces is frequently stated as the decisivecriterion for mould growth and methods used to assess the risk of mould growth are often based on steady stateconditions. However, considering the dynamic conditions typically found in the indoor environment, a betterunderstanding of the conditions required for mould to grow would seem desirable. This paper presents initialexploratory work to evaluate and assess ‘WUFI-bio’ - ‘biohygrothermal’ software that predicts the likelihood of mould growth under transient conditions. Model predictions are compared with large monitored data set from 1,388 UKdwellings before and after insulation and new heating systems are installed (‘Warm Front’), the suitability of thissoftware as a tool to predict mould growth will ultimately be assessed. This paper presents some initial, exploratorywork

Azaborines: Unique Isosteres Of Aromatic And Heteroaromatic Systems

The azaborine motif provides a unique opportunity to develop core isosteres by inserting B-N units in place of C=C bonds within aromatic scaffolds. These boron/nitrogen-containing heteroaromatic systems provide molecular frameworks that have similar, but not identical, geometrical shapes and electronic distributions to the analogous all carbon systems. Synthetic routes to the 1,3,2-benzodiazaborole core have been developed utilizing entirely bench-stable starting materials, including organotrifluoroborates, enabling a wider array of substrate analogues under facile reaction conditions. The physical, structural, and electronic properties of these compounds were explored computationally to understand the influence of the B-N replacement on structure, aromaticity, and the isosteric viability of these analogues. The class of azaborininones could similarly be accessed from both organotrifluoroborates and boronic acids. An inexpensive, common reagent, SiO2, was found to serve as both a fluorophile and desiccant to facilitate the annulation process across three different azaborininone platforms. Computationally-derived pKa values, NICS aromaticity calculations, and electrostatic potential surfaces revealed a unique isoelectronic/isostructural relationship between these azaborines and their carbon isosteres that changed based on boron connectivity. The 2,1-borazaronaphthalene motif can be accessed through robust methods of synthesis and subsequent functionalization strategies, affording an ideal platform to use for a variety of applications. However, the initial scope of substructures for this archetype has been limited by the lack of nitrogen-containing heteroaryls that can be incorporated within them. Modified reaction conditions enabled greater tolerance to provide access to a wider range of substructures. Additionally, computational and experimental studies of solvent decomposition demonstrate that substitution off boron is important to stability. Post-annulation derivitization of the azaborine cores can allow access to higher order functionalized structures. A method for functionalizing the 2,1-borazaronaphthalene scaffold using ammonium alkylbis(catecholato)silicates via photoredox/nickel dual catalysis was found to be highly effective. By forging Csp3–Csp2 bonds via this approach, alkyl fragments with various functional groups can be introduced to the azaborine core, affording previously inaccessible heterocyclic isosteres in good to excellent yields. These conditions provide sensitive functional group tolerance, even permitting the cross-coupling of unprotected primary and secondary amines. Regioselective C-H borylation and subsequent cross-coupling of the 2,1-borazaronaphthalene core could also be achieved. Although 2,1-borazaronaphthalene is closely related to naphthalene in terms of structure, the argument is made that the former has electronic similarities to indole. Based on that premise, iridium-mediated C-H activation has enabled facile installation of a versatile, nucleophilic coupling handle at a previously inaccessible site of 2,1-borazaronaphthalenes. A variety of substituted 2,1-borazaronaphthalene cores can be successfully borylated and further cross-coupled in a facile manner to yield diverse C(8)-substituted 2,1-borazaronaphthalenes

Possible origin of the 0.5 plateau in the ballistic conductance of quantum point contacts

A non-equilibrium Green function formalism (NEGF) is used to study the conductance of a side-gated quantum point contact (QPC) in the presence of lateral spin-orbit coupling (LSOC). A small difference of bias voltage between the two side gates (SGs) leads to an inversion asymmetry in the LSOC between the opposite edges of the channel. In single electron modeling of transport, this triggers a spontaneous but insignificant spin polarization in the QPC. However, the spin polarization of the QPC is enhanced substantially when the effect of electron-electron interaction is included. The spin polarization is strong enough to result in the occurrence of a conductance plateau at 0.5G0 (G0 = 2e2/h) in the absence of any external magnetic field. In our simulations of a model QPC device, the 0.5 plateau is found to be quite robust and survives up to a temperature of 40K. The spontaneous spin polarization and the resulting magnetization of the QPC can be reversed by flipping the polarity of the source to drain bias or the potential difference between the two SGs. These numerical simulations are in good agreement with recent experimental results for side-gated QPCs made from the low band gap semiconductor InAs