Asymmetric Primitive-Model Electrolytes: Debye-Huckel Theory, Criticality and Energy Bounds

Debye-Huckel (DH) theory is extended to treat two-component size- and charge-asymmetric primitive models, focussing primarily on the 1:1 additive hard-sphere electrolyte with, say, negative ion diameters, a--, larger than the positive ion diameters, a++. The treatment highlights the crucial importance of the charge-unbalanced ``border zones'' around each ion into which other ions of only one species may penetrate. Extensions of the DH approach which describe the border zones in a physically reasonable way are exact at high $T$ and low density, $\rho$, and, furthermore, are also in substantial agreement with recent simulation predictions for \emph{trends} in the critical parameters, $T_c$ and $\rho_c$, with increasing size asymmetry. Conversely, the simplest linear asymmetric DH description, which fails to account for physically expected behavior in the border zones at low $T$, can violate a new lower bound on the energy (which applies generally to models asymmetric in both charge and size). Other recent theories, including those based on the mean spherical approximation, have predicted trends in the critical parameters quite opposite to those established by the simulations.Comment: to appear in Physical Review

Twistor Strings with Flavour

We explore the tree-level description of a class of N=2 UV-finite SYM theories with fundamental flavour within a topological B-model twistor string framework. In particular, we identify the twistor dual of the Sp(N) gauge theory with one antisymmetric and four fundamental hypermultiplets, as well as that of the SU(N) theory with 2N hypermultiplets. This is achieved by suitably orientifolding/orbifolding the original N=4 setup of Witten and adding a certain number of new topological 'flavour'-branes at the orientifold/orbifold fixed planes to provide the fundamental matter. We further comment on the appearance of these objects in the B-model on CP(3|4). An interesting aspect of our construction is that, unlike the IIB description of these theories in terms of D3 and D7-branes, on the twistor side part of the global flavour symmetry is realised geometrically. We provide evidence for this correspondence by calculating and matching amplitudes on both sides.Comment: 38+12 pages; uses axodraw.sty. v2: References added, minor clarification

Luminescent properties of Bi-doped polycrystalline KAlCl4

We observed an intensive near-infrared luminescence in Bi-doped KAlCl4 polycrystalline material. Luminescence dependence on the excitation wavelength and temperature of the sample was studied. Our experimental results allow asserting that the luminescence peaked near 1 um belongs solely to Bi+ ion which isomorphically substitutes potassium in the crystal. It was also demonstrated that Bi+ luminescence features strongly depend on the local ion surroundings

Structure of metal site in azurin, met 121 mutants of azurin, and stellacyanin investigated by 111m Cd Perturbed Angular Correlation (PAC)

The geometries of the metal sites in cadmium-substituted azurins have been investigated by Cd-111m perturbed angular correlation (PAC), The study includes wild type azurin as well as Met(121) mutants of azurin, where methionine has been substituted by Ala, Asn, Asp, Gin, Glu, and Leu.The nuclear quadrupole interaction of wild type azurin analyzed in the angular overlap model is well described as coordination of His(46), His(117), and Cys(112) and cannot be described by coordination of Met(121) and/or Gly(45).For most of the mutants, there exist two coordination geometries of the cadmium ion, With the exception of the Gau and Asp mutants, one of the conformations is similar to the wild type conformation. The other coordination geometries are either best described by a coordinating water molecule close to the original methionine position or by coordination by the substituting amino acid, These experiments show that even though the methionine does not coordinate it plays an important role for the geometry of the metal site.The nuclear quadrupole interaction of stellacyanin was also measured, The value resembles the most prominent nuclear quadrupole interaction of the Met(121) --> Gin mutant of Alcaligenes denitrificans azurin, indicating that the structures of the two metal sites are similar.Macromolecular Biochemistr

Renormalization and asymptotic safety in truncated quantum Einstein gravity

A perturbative quantum theory of the 2-Killing vector reduction of general relativity is constructed. Although non-renormalizable in the standard sense, we show that to all orders of the loop expansion strict cut-off independence can be achieved in a space of Lagrangians differing only by a field dependent conformal factor. In particular the Noether currents and the quantum constraints can be defined as finite composite operators. The form of the field dependence in the conformal factor changes with the renormalization scale and a closed formula is obtained for the beta functional governing its flow. The flow possesses a unique fixed point at which the trace anomaly is shown to vanish. The approach to the fixed point adheres to Weinberg's ``asymptotic safety'' scenario, both in the gravitational wave/cosmological sector and in the stationary sector.Comment: 67 pages, Latex; v3: improved discussion of stationary sector; agrees with published versio

Nutritional care of medical inpatients: a health technology assessment

BACKGROUND: The inspiration for the present assessment of the nutritional care of medical patients is puzzlement about the divide that exists between the theoretical knowledge about the importance of the diet for ill persons, and the common failure to incorporate nutritional aspects in the treatment and care of the patients. The purpose is to clarify existing problems in the nutritional care of Danish medical inpatients, to elucidate how the nutritional care for these inpatients can be improved, and to analyse the costs of this improvement. METHODS: Qualitative and quantitative methods are deployed to outline how nutritional care of medical inpatients is performed at three Danish hospitals. The practices observed are compared with official recommendations for nutritional care of inpatients. Factors extraneous and counterproductive to optimal nutritional care are identified from the perspectives of patients and professional staff. A review of the literature illustrates the potential for optimal nutritional care. A health economic analysis is performed to elucidate the savings potential of improved nutritional care. RESULTS: The prospects for improvements in nutritional care are ameliorated if hospital management clearly identifies nutritional care as a priority area, and enjoys access to management tools for quality assurance. The prospects are also improved if a committed professional at the ward has the necessary time resources to perform nutritional care in practice, and if the care staff can requisition patient meals rich in nutrients 24 hours a day. At the kitchen production level prospects benefit from a facilitator contact between care and kitchen staff, and if the kitchen staff controls the whole food path from the kitchen to the patient. At the patient level, prospects are improved if patients receive information about the choice of food and drink, and have a better nutrition dialogue with the care staff. Better nutritional care of medical patients in Denmark is estimated to hold a cost savings potential reaching approximately USD 22 million. CONCLUSION: Every hospital and every bed ward has its strengths and weaknesses, but none of the participating bed wards fully satisfy nutritional care success criteria. All organisational levels have a significant potential for improvements of nutritional care of medical inpatients

Scattering AMplitudes from Unitarity-based Reduction Algorithm at the Integrand-level

SAMURAI is a tool for the automated numerical evaluation of one-loop corrections to any scattering amplitudes within the dimensional-regularization scheme. It is based on the decomposition of the integrand according to the OPP-approach, extended to accommodate an implementation of the generalized d-dimensional unitarity-cuts technique, and uses a polynomial interpolation exploiting the Discrete Fourier Transform. SAMURAI can process integrands written either as numerator of Feynman diagrams or as product of tree-level amplitudes. We discuss some applications, among which the 6- and 8-photon scattering in QED, and the 6-quark scattering in QCD. SAMURAI has been implemented as a Fortran90 library, publicly available, and it could be a useful module for the systematic evaluation of the virtual corrections oriented towards automating next-to-leading order calculations relevant for the LHC phenomenology.Comment: 35 pages, 7 figure

Protonation States of Remote Residues Affect Binding-Release Dynamics of the Ligand but not the Conformation of apo Ferric Binding Protein

We have studied the apo (Fe3+ free) form of periplasmic ferric binding protein (FbpA) under different conditions and we have monitored the changes in the binding and release dynamics of H2PO4- that acts as a synergistic anion in the presence of Fe3+. Our simulations predict a dissociation constant of 2.2$\pm$0.2 mM which is in remarkable agreement with the experimentally measured value of 2.3$\pm$0.3 mM under the same ionization strength and pH conditions. We apply perturbations relevant for changes in environmental conditions as (i) different values of ionic strength (IS), and (ii) protonation of a group of residues to mimic a different pH environment. Local perturbations are also studied by protonation or mutation of a site distal to the binding region that is known to mechanically manipulate the hinge-like motions of FbpA. We find that while the average conformation of the protein is intact in all simulations, the H2PO4- dynamics may be substantially altered by the changing conditions. In particular, the bound fraction which is 20$\%$ for the wild type system is increased to 50$\%$ with a D52A mutation/protonation and further to over 90$\%$ at the protonation conditions mimicking those at pH 5.5. The change in the dynamics is traced to the altered electrostatic distribution on the surface of the protein which in turn affects hydrogen bonding patterns at the active site. The observations are quantified by rigorous free energy calculations. Our results lend clues as to how the environment versus single residue perturbations may be utilized for regulation of binding modes in hFbpA systems in the absence of conformational changes.Comment: 26 pages, 4 figure