Lattice chiral effective field theory with three-body interactions at next-to-next-to-leading order

We consider low-energy nucleons at next-to-next-to-leading order in lattice chiral effective field theory. Three-body interactions first appear at this order, and we discuss several methods for determining three-body interaction coefficients on the lattice. We compute the energy of the triton and low-energy neutron-deuteron scattering phase shifts in the spin-doublet and spin-quartet channels using Lüscher’s finite-volume method. In the four-nucleon system we calculate the energy of the -particle using auxiliary fields and projection Monte Carlo.     

Mechanisms of structure formation in particulate gels of β-lactoglobulin formed near the isoelectric point

Particulate gels are known to be formed by bovine β-lactoglobulin near the isoelectric point when partial unfolding is allowed to occur under heating. The aggregation process of the protein has been investigated within the context of a nucleation and growth process by preparing gels under precisely controlled thermal histories. This was achieved using a Differential Scanning Calorimeter (DSC) to provide controlled heating rates, and known final temperatures and incubation times. The resulting particulate gels were characterized by their particle size and polydispersity using Environmental Scanning Electron Microscopy (ESEM), which permits hydrated samples to be observed. Particle size was found to decrease with increasing final temperature, with the aggregation taking longer to reach completion for lower temperatures. Particle size was also found to decrease with increasing heating rate. This system could be modelled as evolving via nucleation and growth by taking into account the fact that the concentration of the aggregating species was varying as a function of temperature as well as time. The intrinsic tryptophan fluorescence as a function of temperature was used as a guide to the fraction of unfolded protein in solution, thereby permitting successful comparisons between the model predictions and the particle sizes to be made.-1     

Low-energy neutron-deuteron reactions with N 3 LO chiral forces

Based on the preformed cluster model (PCM), we have extended our earlier study on cluster decays of heavy parent nuclei to analyze the effects of different nuclear proximity potentials in the ground-state clusterization of superheavy nuclei with Z = 113, 115 and 117. In order to look for the possible role of deformations, calculations are performed for spherical as well as β ₂-deformed choices of fragmentation. The relevance of “hot compact” over “cold elongated” configurations due to orientations is also explored, in addition to the role of Q value and angular momentum ℓ effects. As the PCM is based on collective clusterization picture, the preformation and penetration probabilities get modified considerably, and hence do so the decay constants and half-lives of the clusters, with the use of different nuclear proximity potentials. The comparative importance of nuclear proximity potentials Prox-1977 and Prox-2000 is analyzed and the calculated decay half-lives in the framework of PCM are compared with the recent predictions of the analytical super-asymmetric fission model (ASAFM). The possible role of shell corrections is also investigated for understanding the dynamics of heavy particle radioactivity. Finally, the potential energy surfaces are compared for different proton and neutron magic numbers in superheavy mass region.

     

Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases

α-Ketoglutarate (αKG)-dependent nonheme iron enzymes utilize a high-spin (HS) ferrous center to couple the activation of oxygen to the decarboxylation of the cosubstrate αKG to yield succinate and CO(2), and to generate a high-valent ferryl species that then acts as an oxidant to functionalize the target C-H bond. Herein a detailed analysis of the electronic-structure changes that occur in the oxygen activation by this enzyme was performed. The rate-limiting step, which is identical on the septet and quintet surfaces, is the nucleophilic attack of the distal O atom of the O(2) adduct on the carbonyl group in αKG through a bicyclic transition state ((5, 7) TS1). Due to the different electronic structures in (5, 7) TS1, the decay of (7)TS1 leads to a ferric oxyl species, which undergoes a rapid intersystem crossing to form the ferryl intermediate. By contrast, a HS ferrous center ligated by a peroxosuccinate is obtained on the quintet surface following (5)TS1. Thus, additional two single-electron transfer steps are required to afford the same Fe(IV)-oxo species. However, the triplet reaction channel is catalytically irrelevant. The biological role of αKG played in the oxygen-activation reaction is dual. The αKG LUMO (C=O π*) serves as an electron acceptor for the nucleophilic attack of the superoxide monoanion. On the other hand, the αKG HOMO (C1-C2 σ) provides the second and third electrons for the further reduction of the superoxide. In addition to density functional theory, high-level ab initio calculations have been used to calculate the accurate energies of the critical points on the alternative potential-energy surfaces. Overall, the results delivered by the ab initio calculations are largely parallel to those obtained with the B3LYP density functional, thus lending credence to our conclusions.     

A ranking model for the greedy algorithm and discrete convexity

Generalizing the idea of the Lovász extension of a set function and the discrete Choquet integral, we introduce a combinatorial model that allows us to define and analyze matroid-type greedy algorithms. The model is based on a real-valued function v on a (finite) family of sets which yields the constraints of a combinatorial linear program. Moreover, v gives rise to a ranking and selection procedure for the elements of the ground set N and thus implies a greedy algorithm for the linear program. It is proved that the greedy algorithm is guaranteed to produce primal and dual optimal solutions if and only if an associated functional on ${\mathbb{R}^N}$ is concave. Previous matroid-type greedy models are shown to fit into the present general context. In particular, a general model for combinatorial optimization under supermodular constraints is presented which guarantees the greedy algorithm to work.     

Nuclear Spin Alignment of 12,13B Produced in Heavy Ion Collisions

The nuclear spin alignments of the β-emitting fragments ¹²B(I ^π=1⁺, T _1/2=20.2 ms) and ¹³B(I ^π=3/2⁻, T _1/2=17.4 ms) produced in the 100A-MeV ¹³C, ¹⁵N + ⁹Be collisions respectively have been observed for the first time detecting asymmetric β-ray emission from these nuclei. By means of the spin manipulation technique based on the hyperfine interaction of B isotopes in TiO₂, both the polarization P and the alignment A were determined reliably. The obtained P and A were significantly smaller than the expectation from the kinematical model. From the fact that the quenching factors for P and A are almost the same, there may be some depolarization mechanism in the collision process itself. This revised version was published online in September 2006 with corrections to the Cover Date.     

Computational Material Forces in Micromorphic Continua

The micromorphic continuum theory is used to describe materials with significant microstructure which thus exhibit scaledependence (see e.g. [1], [2] [3]). Microcontinua are assumed to be attached to each physical point and may experience both stretch and rotation which are affine throughout the microcontinuum, nevertheless kinematically independent from the deformation on the macroscale. The additional kinematical quantities which account for the micro-deformation yield additional stresses and contributions to the balance of momentum. Additionally to the common finite-element approximation which here is a coupled problem to be solved for macro- and the micro-quantities, we apply the method of material forces, cf. [4], [5]. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Comparison of two types of vertically aligned ZnO NRs for highly efficient polymer solar cells

Vertically aligned ZnO nanorods (NR) are prepared by two different syntheses methods and applied on polymer solar cells (PSCs). The ZnO electrodes work as the electron transport layer with the P3HT:PCBM blend acting as the active material. Several organic blend solution conditions are optimized: concentration, solvent, and deposition speed. The effect of different NR electrode morphologies is analyzed on the solar cell performance and characterized by current–voltage curves and IPCE analyses. The photovoltaic performance of the solar cells was observed to be influenced by many factors, among them infiltration of the organic P3HT:PCBM blend within the ZnO NR layer. The infiltration of the active layer was monitored by cross section SEM and energy dispersive X-ray spectroscopy analyses. Our results show that higher power conversion efficiencies are achieved when shorter NRs lengths are applied. The best power conversion efficiency obtained was 2.0% for a 400 nm ZnO NR electrode. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2013     

A partial plane of order 6 constructed from the icosahedron

We show that a maximal partial plane of order 6 with 31 lines and a maximal pure partial plane of order 6 with 25 lines can be constructed from the icosahedron and the Petersen graph. To Daniel R. Hughes, to commemorate his 80th birthday, August 7th, 2007.