Mesoscopic scales in hierarchical configuration models

To understand mesoscopic scaling in networks, we study the hierarchical configuration model (HCM), a random graph model with community structure. Connections between communities are formed as in a configuration model. We study the component sizes of HCM at criticality, and we study critical bond percolation. We find the conditions on the community sizes such that the critical component sizes of HCM behave similarly as in the configuration model. We show that the ordered components of a critical HCM on $N$ vertices are $O\left(N^{2∕3}\right)$. More specifically, the rescaled component sizes converge to the excursions of a Brownian motion with parabolic drift.     

Ergodicity of non-equilibrium Glauber dynamics in continuum

We study asymptotic properties of the continuous Glauber dynamics with unbounded death and constant birth rates. In particular, an information about the location of the spectrum for the symbol of the Markov generator is obtained. The latter fact is used for the proof of the ergodicity of this process. We show that the speed of convergence to the equilibrium is exponential.     

Effect of defect configuration on the localization of phonons in two-dimensional phononic crystals

Effects of defect location on the defect frequency and the localization of phonons are investigated in two novel kinds of model, created by moving the location of the native cylinder and inserting an ad-cylinder in the central cellular respectively. The results show that the defect frequency in Model 1 is only related to the distance, while in Model 2, is related not only to the distance, but also to the moving direction. From the pressure distribution, obvious localization phenomenon is found. The position and shape of the localized energy are varied with the position of the defect.     

Fluorescence detected circular dichroism of a red-shifted exciton-coupling chromophore <Emphasis Type="Italic">N</Emphasis>,<Emphasis Type="Italic">N</Emphasis>′-carbonyl-bridged dipyrrinone derivative using an ellipsoidal device

A fluorescent red-shifted exciton-coupling chromophore, N,N′-carbonyl-bridged dipyrrinone, was subjected to fluorescence-detected CD (FDCD) measurements as a primitive structure-elucidating probe with trans-1,2-cyclohexanediol template in several solvents under various instrumental conditions. With the help of a JASCO ellipsoidal mirror device FDCD465, a chloroform solution achieved the sensitivity enhancement by 50 times of the transmission CD and 5 times of the conventional FDCD. All FDCD spectra were completely free from the polarization artifacts. Correspondence: Tatsuo Nehira and David A. Lightner, Graduate School of Integrated Arts and Sciences, Hiroshima University, Higashi-hiroshima 739-8521, Japan; Department of Chemistry, University of Nevada, Reno, Nevada 89557, USA.     

Iterative Multireference Configuration Interaction

Iterative multireference configuration interaction (IMRCI) is proposed. It is exploited to compute the electronic energies of H\begin{document}$_2$\end{document}O and CH\begin{document}$_2$\end{document} (singlet and triplet states) at equilibrium and non-equilibrium geometries. The potential energy curves of H\begin{document}$_2$\end{document}O, CH\begin{document}$_2$\end{document} (singlet and triplet states) and N\begin{document}$_2$\end{document} have also been calculated with IMRCI as well as the M?ller Plesset perturbation theory (MP2, MP3, and MP4), the coupled cluster method with single and double substitutions (CCSD), and CCSD with perturbative triples correction (CCSD(T)). These calculations demonstrate that IMRCI results are independent of the initial guess of configuration functions in the reference space and converge quickly to the results of the full configuration interaction. The IMRCI errors relative to the full configuration interaction results are at the order of magnitude of 10\begin{document}$^{-5}$\end{document} hartree within just 2-4 iterations. Further, IMRCI provides an efficient way to find on the potential energy surface the leading electron configurations which, as correct reference states, will be very helpful for the single-reference and multireference theoretical models to obtain accurate results.     

Laser gain by electron collisional pumping of Ar VII–V XII

Gain coefficients have been calculated for transitions of singlet levels ns–np of orbital n=4 and n=5 in magnesium-like ions with atomic numbers Z=18, 19, 20, 21, 22 and 23. Population inversions for 4p and 5p levels in these ions were also calculated, via electron collisional excitation, for electron temperature range of 93–231 eV and electron density range of 10¹⁶–10¹⁷ cm⁻³. Under these plasma conditions, the maximum gain that occurred for 4s–4p transition was at electron temperature of 231 eV and electron density of 4×10¹⁷ cm⁻³. Scaling of the maximum gain coefficients with atomic number Z and the plasma parameters is also presented.     

Prediction of the cross-sections of isotopes produced in deuteron-induced spallation of long-lived fission products

The spallation cross-section data for the long-lived fission products(LLFPs) are scarce but required for the design of accelerator driven systems. In this paper, the isospin dependent quantum molecular dynamics model and the statistical code GEMINI are applied to simulate deuteron-induced spallation in the energy region of GeV/nucleon. By comparing the calculations with the experimental data, the applicability of the model is verified. The model is then applied to simulate the spallation of 90 Sr, 93 Zr, 107 Pd, and 137 Cs induced by deuterons at 200, 500 and 1000 MeV/nucleon. The cross-sections of isotopes, the cross-sections of long-lived nuclei, and the reaction energy are presented.Using the above observables, the feasibility of LLFP transmutation by spallation is discussed.     

Development of spin‐orbit coupling for stochastic configuration interaction techniques

To perform spin‐orbit coupling calculations on atoms and molecules, good zeroth‐order wavefunctions are necessary. Here, we present the software development of the Monte Carlo Configuration Interaction (MCCI) method, to enable calculation of such properties, where MCCI iteratively constructs a multireference wavefunction using a stochastic procedure. In this initial work, we aim to establish the efficacy of this technique in predicting the splitting of otherwise degenerate energy levels on a range of atoms and small diatomic molecules. It is hoped that this work will subsequently act as a gateway toward using this method to investigate singlet‐triplet interactions in larger multireference molecules. We show that MCCI can generate very good results using highly compact wavefunctions compared to other techniques, with no prior knowledge of important orbitals. Higher‐order relativistic effects are neglected and spin‐orbit coupling effects are incorporated using first‐order degenerate perturbation theory with the Breit‐Pauli Hamiltonian and effective nuclear charges in the one‐electron operator. Results are obtained and presented for B, C, O, F, Si, S, and Cl atoms and OH, CN, NO, and C₂ diatomic radicals including spin‐orbit coupling constants and the relative splitting of the lowest energy degenerate state for each species. Convergence of MCCI to the full configuration interaction result is demonstrated on the multireference problem of stretched OH. We also present results from the singlet‐triplet interaction between the and both the and states of the O₂ molecule. © 2017 Wiley Periodicals, Inc.     

Synthesis and insecticidal evaluation of tetrahydroimidazo[1,2-a]pyridin-5(1H)-one derivatives

A series of novel tetrahydroimidazo[1,2-a]pyridine-5(1H)-one derivatives containing a electronegative pharmacophore(=CNO₂) were synthesized via practical aza-ene reaction and characterized by ¹H NMR, ¹³C NMR, ¹⁹F NMR and HRMS. Preliminary bioassays showed that some of the target compounds exhibited good insecticidal activity against brown planthopper(Nilaparvata lugens) and cowpea aphids(Aphis craccivora) at 500 mg L^-1. Among them, compound 11h was active against brown planthopper at 100 mg L^-1. The insecticidal activities varied significantly depending on the types and patterns of the substituents, which provided guidance for further investigation on structure modifications.