Absolute control of helicity at the C-termini in quinoline oligoamide foldamers by chiral oxazolylaniline moieties

Absolute one-handed chiral quinoline tetramers andoctamers containing different oxazolylanilines at the C-terminus have been synthesized.The absolute one-handed sense and diastereomeric excess values were valued by^1H NMR.X-ray crystal diffractionand CD studies reveal that the S-oxazolylaniline always induces a P-handed helicity and the absolute helicity is driven by the stable three-center hydrogen bonding between protons in the amide and N atoms in oxazolylaniline and adjacent quinoline ring.CPL investigations demonstrated that S-CQn-a-d are CPL active and its g(lum)values are dependent on its length.Interestingly,the sizes of the substituents in the chiral centers are different,howeve r,they exert no effect on the dissymmetric factors g(abs)and g(lum)of quinoline oligoamide foldamers.     

Pairwise distance-based heteroscedasticity test for regressions

Science China Mathematics - In this study, we propose nonparametric testing for heteroscedasticity in nonlinear regression models based on pairwise distances between points in a sample. The test...     

Strong Pauli paramagnetic effect in the upper critical field of KCa2Fe4As4F2

Recently, 12442 system of Fe-based superconductors has attracted considerable attention owing to its unique double-Fe As-layer structure. A steep increase in the in-plane upper critical field with cooling has been observed near the superconducting transition temperature, Tc, in KCa2Fe4As4F2 single crystals. Herein, we report a high-field investigation on upper critical field of this material over a wide temperature range, and both out-of-plane(H∥c, Hc2c) and in-plane(H∥ab, Hc2ab ) directions have been measured.A sublinear temperature-dependent behavior is observed for the out-of-plane Hc2c , whereas strong convex curvature with cooling is observed for the in-plane Hc2ab . Such behaviors could not be described by the conventional Werthamer-Helfand-Hohenberg(WHH) model. The data analysis based on the WHH model by considering the spin aspects reveals a large Maki parameter α=9,indicating that the in-plane upper critical field is affected by a very strong Pauli paramagnetic effect.     

Geometric phase of an open double-quantum-dot system detected by a quantum point contact

We study theoretically the geometric phase of a double-quantum-dot(DQD) system measured by a quantum point contact(QPC) in the pure dephasing and dissipative environments, respectively. The results show that in these two environments, the coupling strength between the quantum dots has an enhanced impact on the geometric phase during a quasiperiod. This is due to the fact that the expansion of the width of the tunneling channel connecting the two quantum dots accelerates the oscillations of the electron between the quantum dots and makes the length of the evolution path longer.In addition, there is a notable near-zero region in the geometric phase because the stronger coupling between the system and the QPC freezes the electron in one quantum dot and the solid angle enclosed by the evolution path is approximately zero,which is associated with the quantum Zeno effect. For the pure dephasing environment, the geometric phase is suppressed as the dephasing rate increases which is caused only by the phase damping of the system. In the dissipative environment,the geometric phase is reduced with the increase of the relaxation rate which results from both the energy dissipation and phase damping of the system. Our results are helpful for using the geometric phase to construct the fault-tolerant quantum devices based on quantum dot systems in quantum information.     

Simulation of container filling process with two inlets by improved smoothed particle hydrodynamics (SPH) method

In this article, an improved smoothed particle hydrodynamics (SPH) method is proposed to simulate the filling process with two inlets. Improvements are achieved by deriving a corrected kernel gradient of SPH and a density re-initialisation. In addition, a new treatment of solid wall boundaries is presented. Thus, the improved SPH method has higher accuracy and better stability, and conserves both linear and angular momentums. The validity of the new boundary treatment is shown by simulating the spin-down problem. The bench tests are also presented to demonstrate the performance of the improved SPH method. Then the filling process with a single inlet is simulated to show the ability to capture complex-free surface of the proposed method. Finally, the filling process with two inlets is numerically investigated. The numerical results show that the filling patterns are affected significantly by Reynolds number, aspect ratio of the container and the location of the inlets.     

Monte Carlo simulations of down-scattered neutron and knock-on deuteron spectra in deuterium-tritium capsule implosions

A Monte Carlo particle tracking (MCPT) code has been developed and coupled to hydrodynamic simulations to generate and track primary and scattered neutrons in addition to scattered charged particles by post-processing. This code uses one dimensional (1-D) deuterium-tritium implosion profiles, and the computed down-scattered neutron and knock-on deuteron spectra are analyzed for different areal densities. The mixing effects on the spectra of down-scattered neutron and knock-on deuteron are also investigated. The implementation of the numerical scheme is analyzed, and the particle splitting technique is adopted, which is proven to efficiently reduce computational effort.     

Convergence issues in using high‐resolution schemes and lower–upper symmetric Gauss–Seidel method for steady shock‐induced combustion problems

This paper reports numerical convergence study for simulations of steady shock‐induced combustion problems with high‐resolution shock‐capturing schemes. Five typical schemes are used: the Roe flux‐based monotone upstream‐centered scheme for conservation laws (MUSCL) and weighted essentially non‐oscillatory (WENO) schemes, the Lax–Friedrichs splitting‐based non‐oscillatory no‐free parameter dissipative (NND) and WENO schemes, and the Harten–Yee upwind total variation diminishing (TVD) scheme. These schemes are implemented with the finite volume discretization on structured quadrilateral meshes in dimension‐by‐dimension way and the lower–upper symmetric Gauss–Seidel (LU–SGS) relaxation method for solving the axisymmetric multispecies reactive Navier–Stokes equations. Comparison of iterative convergence between different schemes has been made using supersonic combustion flows around a spherical projectile with Mach numbers M = 3.55 and 6.46 and a ram accelerator with M = 6.7. These test cases were regarded as steady combustion problems in literature. Calculations on gradually refined meshes show that the second‐order NND, MUSCL, and TVD schemes can converge well to steady states from coarse through fine meshes for M = 3.55 case in which shock and combustion fronts are separate, whereas the (nominally) fifth‐order WENO schemes can only converge to some residual level. More interestingly, the numerical results show that all the schemes do not converge to steady‐state solutions for M = 6.46 in the spherical projectile and M = 6.7 in the ram accelerator cases on fine meshes although they all converge on coarser meshes or on fine meshes without chemical reactions. The result is based on the particular preconditioner of LU–SGS scheme. Possible reasons for the nonconvergence in reactive flow simulation are discussed.Copyright © 2012 John Wiley & Sons, Ltd.     

Catalytic palladium nanoparticles supported on nanoscale MOFs: a highly active catalyst for Suzuki–Miyaura cross-coupling reaction

Pd nanoparticles have been successfully supported on nanoscale metal-organic frameworks (NMOFs) by using a simple and effective microwave-assisted impregnation process. The resulting composite, representing as a highly active NMOFs supported metal nanoparticles catalyst for the Suzuki cross-coupling reaction between aryl/heteroaryl halides and arylboronic acids, is well characterized, and its high activity and good recyclability are discussed in details. It reveals that, compared to the corresponding bulk MOFs and conventional active carbon materials, nanoscale MOFs as novel support materials for heterogeneous catalysts can exhibit superior performance in the catalytic reactions.     

Synthesis of peptide dendrimers with polyhedral oligomeric silsesquioxane cores via click chemistry

Inorganic polyhedral oligomeric silsesquioxane (POSS) was used as the core for the synthesis of poly(Llysine) peptide dendrimer via copper-catalyzed azide-alkyne click chemistry. The inorganic/organic composite dendrimer was characterized by MS, 1H NMR, FTIR, GPC and DLS.