Time series analysis and Monte Carlo methods for eigenvalue separation in neutron multiplication problems

A time series approach has been applied to the nuclear fission source distribution generated by Monte Carlo (MC) particle transport in order to calculate the non-fundamental mode eigenvalues of the system. The novel aspect is the combination of the general technical principle of projection pursuit for multivariate data with the neutron multiplication eigenvalue problem in the nuclear engineering discipline. Proof is thoroughly provided that the stationary MC process is linear to first order approximation and that it transforms into one-dimensional autoregressive processes of order one (AR(1)) via the automated choice of projection vectors. The autocorrelation coefficient of the resulting AR(1) process corresponds to the ratio of the desired mode eigenvalue to the fundamental mode eigenvalue. All modern MC codes for nuclear criticality calculate the fundamental mode eigenvalue, so the desired mode eigenvalue can be easily determined.     

Oxygen-assisted shape control in polyol synthesis of silver nanocrystals

We have found that the shape of silver nanocrystals is conveniently controlled by injection of oxygen gas during the polyol reduction of silver ions. The presence of oxygen effectively promotes the oxidative etching of multiple twined particles. Adjusting the flow rate of the oxygen gas yields uniformly-sized silver nanocubes, right bipyramids, nanowires, and spherical nanoparticles depending on the injection rate of the oxygen gas. Electron diffraction and high resolution TEM observations of the synthesized nanocrystals show our nanocrystals do consist of silver, not of silver oxide. SERS activities of the synthesized nanocrystals were also examined.     

Synthesis and characterization of a biphenyl-linked hemicryptophane and an endohedral cobalt(II) complex

Hemicryptophanes are covalent molecular cages, constructed from a cyclotriveratrylene-based host unit and a functional unit linked by covalent spacers, which have been designed to accommodate endohedral functionalities in the cavity. In this study, the synthesis and characterization of the rigid, biphenyl-linked hemicryptophane 1 were investigated by NMR, ESI-MS, and X-ray crystallography. The structure of the inclusion complex, in which a dichloromethane molecule was constructed encapsulated within 1, was characterized by X-ray crystallography. An endohedral, cobalt(II) hemicryptophane complex 2 was also synthesized and characterized ESI-MS and X-ray crystallography. The X-ray crystal structure of 2 showed that the biphenyl-linked hemicryptophane had three components—a molecule each of chloroform and acetonitrile, and a cobalt(II) ion—within its cavity.     

Impact of valley polarization on the resistivity in two dimensions

We examine the temperature dependence of resistivity in a two-dimensional electron system formed in a silicon-on-insulator quantum well. The device allows us to tune the valley splitting continuously in addition to the electron density. Our data provide a global picture of how the resistivity and its temperature dependence change with valley polarization. At the boundary between valley-polarized and partially polarized regions, we demonstrate that there is an insulating contribution from spin-degenerate electrons occupying the upper valley-subband edge.     

Universal generation of higher-order multiringed Laguerre-Gaussian beams by using a spatial light modulator

Laguerre-Gaussian (LG) beams of various higher-order radial modes are generated by using a reflective phase-only liquid crystal on silicon (LCOS) spatial light modulator (SLM). Because of the LCOS SLM's phase-modulation characteristic of a wide spatial bandwidth, a phase modulation scheme effectively generates higher-order LG beams of up to the fifth-order radial mode. We also perform correlation analyses between the observed and the theoretical two-dimensional mode profiles to universally obtain correlation coefficients of more than 0.946, which suggest mode generations of high quality.     

Multicomponent Molecular Orbital–Climbing Image–Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect

To analyze the H/D isotope effects on hydrogen transfer reactions in XHCHCHCHY?XCHCHCHYH (X, Y=O, NH, or CH₂) including the nuclear quantum effect of proton and deuteron, we propose a multicomponent molecular orbital‐climbing image‐nudged elastic band (MC_MO–CI–NEB) method. We obtain not only transition state structures but also minimum‐energy paths (MEPs) on the MC_MO effective potential energy surface by using MC_MO–CI–NEB method. We find that nuclear quantum effect affects not only stationary‐point geometries but also MEPs and electronic structures in the reactions. We clearly demonstrate the importance of including nuclear quantum effects for H/D isotope effect on rate constants (k_H/k_D).