Structure and stability of endohedral X@Si20H20 complexes (X = Li, Na, K, Be, Mg, Ca)

The structure and stability of endohedral X@Si₂₀H₂₀ complexes (X = Li^0/+, Na^0/+, K^0/+, Be^0/2+, Mg^0/2+, Ca^0/2+) have been studied at the B3LYP/6-31G* level of density functional theory. It is found that complexes with X = Na^0/+, K^0/+, Mg and Ca^0/2+ are energy minimum structures with X at the cage center in I_h symmetry, while those with X = Li^0/+, Be^0/2+, Mg²⁺ have off-centered structures with X towards one pentagon face in C_5v symmetry. Large electron or charge transfer between the Si₂₀H₂₀ cage and the encapsulated X has been observed.     

Synthesis of Simple Multivalent β-D-GalNAc-(1→4)-β-D-Gal Oligomers as Probes for Investigating the Interactions of P. Aeruginosa Pili with Multivalent Receptors

ABSTRACT

Five multivalent β-D-GalNAc-(1→4)-β-D-Gal oligomers were selected and synthesized as probes for investigating the adhesin-receptor interactions of P. aeruginosa pili with multivalent receptors. They were synthesized by the amide coupling reactions of 8-(N-2-aminoethyl)carboxamidooctyl 4-O-(2-acetamido-2-deoxy-β-D-galactopyranosyl)-β-D-galactopyranoside (7) with EDTA dianhydride, EDTA, Kemp's triacid and adipic acid with EDC, DIC and DCC combined with HOBt as coupling reagents and by the reaction of per-O-acetylated 7 with 1,3,5-benzenetricarbonyl trichloride followed by de-O-acetylation. These resulting multivalent compounds contain flexible C₉ spacer arms as linkers attached to either flexible hydrophilic moieties or rigid hydrophobic cores.     

剪切形变下掺杂及缺陷对MoS2电子结构的影响

本文利用密度泛函理论,研究剪切形变下掺杂改性及不同类型缺陷对MoS2电子结构的影响。发现：剪切形变下,MoS2+P体系为相对最稳定的结构,掺杂改性相较于缺陷对模型稳定性影响更小;模型MoS2+P+Se中P-Mo键易形成共价键,而其中的Se-Mo键和MoS2+P-Mo-S模型中的P-Mo键,易形成离子键;掺杂使MoS2模型能隙变大,而缺陷使能隙减小,且S和Mo原子共缺陷的模型带隙为0;缺陷相较于掺杂改性模型,更能使Mo原子周围增加电荷聚集度,带隙值更低,更能影响或调控模型的电子结构。     

R_2Fe_17_C化合物的结构与内禀磁性的研究

本文系统研究了R_2Fe_17_C(R=Y,Sm,Gd,Tb、Dy.Er) 化合物的结构与内享磁性, 井与相应的R_2Fe_17_C 化合物进行了比较.R_2Fe_17_C 的居里温度比相应氏R_2Fe_17 的居里温度增加大约200K. 本文讨论了C 原子对该化合物结构与磁性的影响, 同时, 还对Sm_2(Fe_1-xCo_x)_17C系列化合物进行了研充. 关键词：     

Multi-bright-dark soliton solutions to the AB system in nonlinear optics

The AB system is the basic integrable model to describe unstable baroclinic wave packets in geophysical fluids and the propagation of mesoscale gravity flows in nonlinear optics. On the basis of the spectral analysis of a Lax pair and the inverse scattering method, we establish the Riemann–Hilbert problem of the AB system. Then, the inverse problems are formulated and solved with the aid of the Riemann–Hilbert problem, from which the potentials can be reconstructed according to the asymptotic expansion of the sectional analytic function and the related symmetry relations. As an application, we obtain the multi-bright-dark soliton solutions to the AB system in the reflectionless case and discuss the dynamic behavior of elastic soliton collisions by choosing appropriate free parameters.     

Machine learning-based direct solver for one-to-many problems on temporal shaping of relativistic electron beams

To control the temporal profile of a relativistic electron beam to meet requirements of various advanced scientific applications like free-electron-laser and plasma wakefield acceleration, a widely-used technique is to manipulate the dispersion terms which turns out to be one-to-many problems. Due to their intrinsic one-to-many property, current popular stochastic optimization approaches on temporal shaping may face the problems of long computing time or sometimes suggesting only one solution. Here we propose a real-time solver for one-to-many problems of temporal shaping, with the aid of a semi-supervised machine learning method, the conditional generative adversarial network (CGAN). We demonstrate that the CGAN solver can learn the one-to-many dynamics and is able to accurately and quickly predict the required dispersion terms for different custom temporal profiles. This machine learning-based solver is expected to have the potential for wide applications to one-to-many problems in other scientific fields.     

Refined Composite Multi-Scale Reverse Weighted Permutation Entropy and Its Applications in Ship-Radiated Noise

Ship-radiated noise is one of the important signal types under the complex ocean background, which can well reflect physical properties of ships. As one of the valid measures to characterize the complexity of ship-radiated noise, permutation entropy (PE) has the advantages of high efficiency and simple calculation. However, PE has the problems of missing amplitude information and single scale. To address the two drawbacks, refined composite multi-scale reverse weighted PE (RCMRWPE), as a novel measurement technology of describing the signal complexity, is put forward based on refined composite multi-scale processing (RCMP) and reverse weighted PE (RWPE). RCMP is an improved method of coarse-graining, which not only solves the problem of single scale, but also improves the stability of traditional coarse-graining; RWPE has been proposed more recently, and has better inter-class separability and robustness performance to noise than PE, weighted PE (WPE), and reverse PE (RPE). Additionally, a feature extraction scheme of ship-radiated noise is proposed based on RCMRWPE, furthermore, RCMRWPE is combined with discriminant analysis classifier (DAC) to form a new classification method. After that, a large number of comparative experiments of feature extraction schemes and classification methods with two artificial random signals and six ship-radiated noise are carried out, which show that the proposed feature extraction scheme has better performance in distinguishing ability and stability than the other three similar feature extraction schemes based on multi-scale PE (MPE), multi-scale WPE (MWPE), and multi-scale RPE (MRPE), and the proposed classification method also has the highest recognition rate.