On the Critical Temperature of Non-Periodic Ising Models on Hexagonal Lattices

The critical temperature of layered Ising models on triangular and honeycomb lattices are calculated in simple, explicit form for arbitrary distribution of the couplings.Comment: to appear in Z. Phys. B., 8 pages plain TEX, 1 figure available upon reques

Extended point defects in crystalline materials: Ge and Si

B diffusion measurements are used to probe the basic nature of self-interstitial 'point' defects in Ge. We find two distinct self-interstitial forms - a simple one with low entropy and a complex one with entropy ~30 k at the migration saddle point. The latter dominates diffusion at high temperature. We propose that its structure is similar to that of an amorphous pocket - we name it a 'morph'. Computational modelling suggests that morphs exist in both self-interstitial and vacancy-like forms, and are crucial for diffusion and defect dynamics in Ge, Si and probably many other crystalline solids

2D-IR Study of a Photoswitchable Isotope-Labeled α-Helix

A series of photoswitchable, α-helical peptides were studied using two-dimensional infrared spectroscopy (2D-IR). Single-isotope labeling with 13C18O at various positions in the sequence was employed to spectrally isolate particular backbone positions. We show that a single 13C18O label can give rise to two bands along the diagonal of the 2D-IR spectrum, one of which is from an amide group that is hydrogen-bonded internally, or to a solvent molecule, and the other from a non-hydrogen-bonded amide group. The photoswitch enabled examination of both the folded and unfolded state of the helix. For most sites, unfolding of the peptide caused a shift of intensity from the hydrogen-bonded peak to the non-hydrogen-bonded peak. The relative intensity of the two diagonal peaks gives an indication of the fraction of molecules hydrogen-bonded at a certain location along the sequence. As this fraction varies quite substantially along the helix, we conclude that the helix is not uniformly folded. Furthermore, the shift in hydrogen bonding is much smaller than the change of helicity measured by CD spectroscopy, indicating that non-native hydrogen-bonded or mis-folded loops are formed in the unfolded ensemble

Self-consistent solution for the polarized vacuum in a no-photon QED model

We study the Bogoliubov-Dirac-Fock model introduced by Chaix and Iracane ({\it J. Phys. B.}, 22, 3791--3814, 1989) which is a mean-field theory deduced from no-photon QED. The associated functional is bounded from below. In the presence of an external field, a minimizer, if it exists, is interpreted as the polarized vacuum and it solves a self-consistent equation. In a recent paper math-ph/0403005, we proved the convergence of the iterative fixed-point scheme naturally associated with this equation to a global minimizer of the BDF functional, under some restrictive conditions on the external potential, the ultraviolet cut-off $\Lambda$ and the bare fine structure constant $\alpha$. In the present work, we improve this result by showing the existence of the minimizer by a variational method, for any cut-off $\Lambda$ and without any constraint on the external field. We also study the behaviour of the minimizer as $\Lambda$ goes to infinity and show that the theory is "nullified" in that limit, as predicted first by Landau: the vacuum totally kills the external potential. Therefore the limit case of an infinite cut-off makes no sense both from a physical and mathematical point of view. Finally, we perform a charge and density renormalization scheme applying simultaneously to all orders of the fine structure constant $\alpha$, on a simplified model where the exchange term is neglected.Comment: Final version, to appear in J. Phys. A: Math. Ge

Autoionization dynamics of (2P1/2)ns/d states in krypton probed by noncollinear wave mixing with attosecond extreme ultraviolet and few-cycle near infrared pulses.

The autoionization dynamics of the (2P1/2)ns/d Rydberg states in krypton are investigated using spatially isolated wave-mixing signals generated with a short train of subfemtosecond extreme ultraviolet (XUV) pulses and noncollinear, few-cycle near infrared pulses. Despite ubiquitous quantum beat oscillations from XUV-induced coherences within the excited-state manifold, these wave-mixing spectra allow for the simultaneous evaluation of autoionization lifetimes from a series of Rydberg states above the first ionization potential. Experimentally measured lifetimes of 22 ± 8 fs, 33 ± 6 fs, and 49 ± 6 fs for the wave-mixing signals emitting from the (2P1/2)6d/8s, (2P1/2)7d/9s, and (2P1/2)8d/10s resonances compare favorably with lifetimes for the (2P1/2)6d, 7d, and 8d Rydberg states determined from spectral linewidths. Analysis of the quantum beats reveals that the enhancement of wave-mixing pathways that couple the (2P1/2)nd states to themselves leads to individual reporter state-dependent decays in the wave-mixing signals. The results demonstrate the promise of wave-mixing spectroscopies with subfemtosecond XUV pulses to provide valuable insights into processes governed by electronic dynamics

Physical and Chemical Measurements Needed to Support Disposition of Savannah River Site Radioactive High Level Waste Sludge

Abstract Radioactive high level waste (HLW) sludge generated as a result of decades of production and manufacturing of plutonium, tritium and other nuclear materials is being removed from storage tanks and processed into a glass waste-form for permanent disposition at the Federal Repository. Characterization of this HLW sludge is a prerequisite for effective planning and execution of sludge disposition activities. The radioactivity of HLW makes sampling and analysis of the sludge very challenging, as well as making opportunities to perform characterization rare. In order to maximize the benefit obtained from sampling and analysis, a recommended list of physical property and chemical measurements has been developed. This list includes distribution of solids (insoluble and soluble) and water; densities of insoluble solids, interstitial solution, and slurry rheology (yield stress and consistency); mineral forms of solids; and primary elemental and radioactive constituents. Sampling requirements (number, type, volume, etc.), sample preparation techniques, and analytical methods are discussed in the context of pros and cons relative to end use of the data. Generation of useful sample identification codes and entry of results into a centralized database are also discussed

Vibrational Spectra of a Mechanosensitive Channel

We report the simulated vibrational spectra of a mechanosensitive membrane channel in different gating states. Our results show that while linear absorption is insensitive to structural differences, linear dichroism and sum-frequency generation spectroscopies are sensitive to the orientation of the transmembrane helices, which is changing during the opening process. Linear dichroism cannot distinguish an intermediate structure from the closed structure, but sum-frequency generation can. In addition, we find that two-dimensional infrared spectroscopy can be used to distinguish all three investigated gating states of the mechanosensitive membrane channel.