Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite：Molecular dynamics simulations using ReaxFF reactive force field

The diffusion and thermite reaction process of Al/NiO nanothermite composed of Al nanofilm and NiO nano honeycomb are investigated by molecular dynamics simulations in combination with the Reax FF. The diffusion and thermite reaction are characterized by measuring energy release, adiabatic reaction temperature, and activation energy. Based on time evolution of atomic configuration and mean square displacement, the initialization of the thermite reaction process of Al/NiO nanothermite results from the diffusion of Al atoms. Under the microcanonical ensemble, it is found that the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite reaches over 5500 K, and activation energy is 8.43 k J/mol. The release energy of the thermite reaction process of Al/NiO nanothermite is 2.2 k J/g, which is in accordance with the available experimental value. With the same initial temperature, the adiabatic reaction temperature of the thermite reaction process of Al/NiO nanothermite has a tendency to decrease dramatically as the equivalence ratio increases. On the basis of chemical bond analysis, the initial temperature and equivalence ratio have great effects on the thermite reaction process, but do not significantly affect the average length of Al–Ni nor Al–O bond. Overall, the thermite reaction of film-honeycomb Al/NiO nanothermite is a complicated process instead of a theoretical equation.

Density Functional Theory Study on the Structural and Electronic Properties of Ge(SiO_2)_n Clusters

The geometry,stability,binding energy and electronic properties of(SiO2)n and Ge(SiO2)n clusters(n = 7) have been investigated by Density functional theory(DFT).The results show that the lowest energy structures of Ge(SiO2)n are obtained by adding one Ge on the end site of the O atom or the Si near end site of the O atom in(SiO2)n.The chemical activation of Ge-(SiO2)n is improved compared with(SiO2)n.The calculated second-order difference of energies and fragmentation energies show that the Ge(SiO2)n clusters with n = 2 or 5 are stable.

Dark Matter Particles May Never Be Directly Detected by Instruments—A Dark Matter Mechanism That Does Not Exceed the Standard Model Framework

A dark matter mechanism within the framework of the standard model (SM) of particle physics is proposed in this article that the essence of dark matter may be the excited virtual particle field by the gravitational field of ordinary matter, which contains virtual photons, virtual positive and negative electron pairs, virtual gluons, virtual positive and negative quark pairs, virtual neutrinos etc. In this mechanism, there are two basic assumptions: 1) the stronger the gravitational field of ordinary matter, the greater the excited energy (mass) density of virtual particle field;2) The excited virtual particle field is generally very weak in self-interaction. The virtual particle field excited by gravity can exhibit the properties of dark matter and may become a dark matter candidate. Based on this new dark matter mechanism, the hydrodynamic equations and cosmic perturbation equations describing cosmic matter are improved, and this may be meaningful for solving the challenges faced by the standard cosmological model (Lambda-CDM or LCDM) and developing and perfecting LCDM model.

Kinetics of catalytically activated duplication in aggregation growth

We propose a catalytically activated duplication model to mimic the coagulation and duplication of the DNA polymer system under the catalysis of the primer RNA.In the model,two aggregates of the same species can coagulate themselves and a DNA aggregate of any size can yield a new monomer or double itself with the help of RNA aggregates.By employing the mean-field rate equation approach we analytically investigate the evolution behaviour of the system.For the system with catalysis-driven monomer duplications,the aggregate size distribution of DNA polymers a k (t) always follows a power law in size in the long-time limit,and it decreases with time or approaches a time-independent steady-state form in the case of the duplication rate independent of the size of the mother aggregates,while it increases with time increasing in the case of the duplication rate proportional to the size of the mother aggregates.For the system with complete catalysis-driven duplications,the aggregate size distribution a k (t) approaches a generalized or modified scaling form.

Active manipulation of the selective alignment by two laser pulses

This paper solves numerically the full time-dependent Schrdinger equation based on the rigid rotor model, and proposes a novel strategy to determine the optimal time delay of the two laser pulses to manipulate the molecular selective alignment. The results illustrate that the molecular alignment generated by the first pulse can be suppressed or enhanced selectively, the relative populations of even and odd rotational states in the final rotational wave packet can be manipulated selectively by precisely inserting the peak of the second laser pulse at the time when the slope for the alignment parameter by the first laser locates a local maximum for the even rotational states and a local minimum for the odds, and vice versa. The selective alignment can be further optimised by selecting the intensity ratio of the two laser pulses on the condition that the total laser intensity and pulse duration are kept constant.

Evolution behavior of catalytically activated replication-decline in a coagulation process

We propose a catalytically activated replication-decline model of three species, in which two aggregates of the same species can coagulate themselves, an A aggregate of any size can replicate itself with the help of B aggregates, and the decline of A aggregate occurs under the catalysis of C aggregates. By means of mean-field rate equations, we derive the asymptotic solutions of the aggregate size distribution ak(t) of species A, which is found to depend strongly on the competition among three mechanisms: the self-coagulation of species A, the replication of species A catalyzed by species B, and the decline of species A catalyzed by species C. When the self-coagulation of species A dominates the system, the aggregate size distribution ak(t) satisfies the conventional scaling form. When the catalyzed replication process dominates the system, ak(t) takes the generalized scaling form. When the catalyzed decline process dominates the system, ak(t) approaches the modified scaling form.

Kinetics of catalytically activated aggregation-fragmentation process

We propose a catalytically activated aggregation-fragmentation model of three species,in which two clusters of species A can coagulate into a larger one under the catalysis of B clusters;otherwise,one cluster of species A will fragment into two smaller clusters under the catalysis of C clusters.By means of mean-field rate equations,we derive the asymptotic solutions of the cluster-mass distributions a k (t) of species A,which is found to depend strongly on the competition between the catalyzed aggregation process and the catalyzed fragmentation process.When the catalyzed aggregation process dominates the system,the cluster-mass distribution a k (t) satisfies the conventional scaling form.When the catalyzed fragmentation process dominates the system,the scaling description of a k (t) breaks down completely and the monodisperse initial condition of species A would not be changed in the long-time limit.In the marginal case when the effects of catalyzed aggregation and catalyzed fragmentation counteract each other,a k (t) takes the modified scaling form and the system can eventually evolve to a steady state.

Dynamic Alignment of D2 Enhanced by Two Few-cycle Pulses

二很少周期脉搏导致的 D 2 的动态排列被基于一个僵硬转子模型数字地解决时间依赖者 Schrodinger 方程调查。只要在二之间的时间延期搏动， D 2的排列能被二很少周期脉搏与由单个很少周期脉搏可完成的水平相比提高的结果表演适当地被选择，并且二激光的脉搏持续时间在 D 2分子的排列过程起一个重要作用。

Regarding the 2^1S0 and 2^3S1 multiplets

<正>This paper discusses the masses and possible members of 2~1S_0 and 2~3S_1 meson multiplets in the framework of meson-meson mixing and Regge phenomenology.For the 2~1S_0 meson nonet,K~*(1460) may be the observed state of the 2~1S_0 isodoublet with a mass of 1400 MeV and the mass ofω(1420) is 1412 MeV.For the 2~3S_1 meson nonet,K~*(1410) seems too light to be the 2~3S_1 ns member.The fact that the agreement between the present findings and those given by experiments and other different approaches is satisfactory implies that the assignments in this paper may be reasonable.

One-pot solvothermal synthesis of ZnTe/RGO nanocomposites and enhanced visible-light photocatalysis

Zinc telluride/reduced graphene oxide(ZnTe/RGO) nanocomposites are synthesized by a one-pot, facile,solvothermal process using hydrazine hydrate as the reducing agent. Hydrazine hydrate not only promoted the formation of ZnTe nanoparticles but also reduced GO to RGO. The formation of ZnTe/RGO is demonstrated by different techniques. In addition, the experimental results suggest a possible formation mechanism of these nanocomposites. Finally, due to the transfer of the photo-generated electrons between ZnTe and RGO resulting in low electrons/holes recombination, the as-prepared nanocomposites of ZnTe/RGO exhibited strongly enhanced photocatalytic activity for the bleaching of methyl blue(MB)dye under visible light irradiation.

Au-Ag alloy nanoparticles with tunable cavity for plasmon-enhanced photocatalytic H2 evolution

Au-Ag alloy nanoparticles with different cavity sizes have great potential for improving photocatalytic performance due to their tunable plasmon effect.In this study,galvanic replacement was combined with co-reduction with the reaction kinetics processes regulated to rapidly synthesize Au-Ag hollow alloy nanoparticles with tunable cavity sizes.The position of the localized surface plasmon resonance(LSPR)peak could be effectively adjusted between 490 nm and 713 nm by decreasing the cavity size of the Au-Ag hollow nanoparticles from 35 nm to 20 nm.The plasmon-enhanced photocatalytic H2 evolution of alloy nanoparticles with different cavity sizes was investigated.Compared with pure P25(TiO2),intact and thin-shelled Au-Ag hollow nanoparticles(HNPs)-supported photocatalyst exhibited an increase in the photocatalytic H2 evolution rate from 0.48μmol h^−1 to 4μmol h^−1 under full-spectrum irradiation.This improved photocatalytic performance was likely due to the plasmon-induced electromagnetic field effect,which caused strong photogenerated charge separation,rather than the generation of hot electrons.

Nonlinear acoustic waves in a collisional self-gravitating dusty plasma

Using the reductive perturbation method,we investigate the small amplitude nonlinear acoustic wave in a collisional self-gravitating dusty plasma.The result shows that the small amplitude dust acoustic wave can be expressed by a modified Korteweg-de Vries equation,and the nonlinear wave is instable because of the collisions between the neutral gas molecules and the charged particles.

Magnetic anisotropy in 5d transition metal-porphyrin molecules

Single molecule magnets(SMMs) with large magnetic anisotropy energy(MAE) have great potential applications in magnetic recording.Using the first-principles calculations,we investigate the MAE of 5 d transition metal-porphyrin-based SMMs by using the PBE and PBE+U with different U values,respectively.The results indicate that W-P,Re-P,Os-P,and Ir-P possess the considerably large MAE among 5 d TM-P SMMs.Furthermore,the MAE of 5 d TM-P can be facilely manipulated by tensile strain.The reduction of the absolute value of MAE for Ir-P molecule caused by tensile strain makes it easier to implement the writing operation.The decreasing of the occupation number of minority-spin channels of Ir-d_(x^(2)-y^(2)) orbital leads the MAE to decrease when the tensile strain increases.

Zincophilic Ti_(3)C_(2)Cl_(2)MXene and anti-corrosive Cu NPs for synergistically regulated deposition of dendrite-free Zn metal anode

Dendrites growth,chemical corrosion,and hydrogen evolution reaction(HER)on zinc anodes are the main barriers for the development of aqueous zinc-ion batteries(AZIBs).Constructing interfacial protec-tive layer is an effective way to alleviate the side reactions on the anodes.Herein,Cu/Ti_(3)C_(2)Cl_(2)MXene(CMX)with high zincophilic and hydrophobic property is prepared by the lewis molten salts etching method,and the CMX interface protection layer is constructed by a simple spin coating.The CMX coat-ing layer can provide abundant nucleation sites and uniformize the charge distribution through the zin-cophilic Ti_(3)C_(2)Cl_(2)MXene matrix,leading to homogenous Zn deposition.In addition,the hydrophobic coat-ing contained anti-corrosive Cu nanoparticles can prevent the Zn anode from the electrolyte,beneficial for suppressing the chemical corrosion and HER.Therefore,the stable and reversible Zn plating/stripping is achieved for the Zn anode coated by the CMX,which exhibits the lifespan of over 1400 h at 0.5 mA cm^(−2),and even can steadily run for 700 h with 65 mV at 10 mA cm^(−2).Furthermore,CMX@Zn shows a high coulombic efficiency of over 100%for 3800 cycles,which indicates that the CMX@Zn electrode has excellent stability and reversibility of Zn stripping/plating.The full batteries assembled with ZnCoMnO/C(ZCM)cathodes also exhibits higher capacity(450.6 mAh g^(−1)at 0.1 A g^(−1))and cycle stability(capacity retention of 70%after 1500 cycles).This work enhanced the lifespan of AZIBs and broaden the research of multifunctional coating layer to other secondary batteries based on metal anodes.

FeCo-N encapsuled in nitrogen-doped carbon nanotubes as bifunctional electrocatalysts with a high stability for zinc air batteries

For zinc air batteries,a non-noble metal-based electrocatalyst with a high performance and stability in oxygen evolution reaction(OER)and oxygen reduction reaction(ORR)is imperative in application.Herein,a catalyst based on FeCo-N encapsuled in nitrogen-doped carbon nanotubes has been prepared,which provides an implementable method to design controlled structures with excellent bifunction al electrocatalytic activities.By adjusting the molar ratio of two metals,the synthesized FeCo-N-C catalyst delivers a competitive ORR and OER performance compared with commercial Pt/C and IrO_(2),performing a low overvoltage gap between ORR(E_(1/2))and OER(E_(j=10))of 0.8 V.Moreover,as a promising cathode in zinc air battery,the FeCo-N-C catalyst possesses an affirmative stability of over 100 h and large power density(129 mW·cm^(-2)).This work demonstrates that FeCo-N-C is one of the most promising catalysts for zinc air batteries and provides a possibility for exploration of batteries with high stability by adjusting the molar ratio of metals in the catalysts.

A novel black TiO2/ZnO nanocone arrays heterojunction on carbon cloth for highly efficient photoelectrochemical performance

ZnO nanocone arrays(NCAs)decorated with black TiO2 nanoparticles(BTiO2 NPs)were uniformly anchored on the surface of carbon cloth(CC)directly by a simply electrochemical deposition method.Thus a novel B-TiO2 NPs/ZnO NCAs-CC hierarchical heterostructure was formed.It displayed superior performance and achieved a higher photocurrent over 0.4 mA·cm^-2 before the onset of the dark current,attributed to the separation of the photogenerated electron-hole pair.Based on the B-TiO2 NPs/ZnO NCAs-CC heterostructure,the catalyst was fabricated for promoting the separation of charge carriers.Moreover,the introduction of Ti^3+ and oxygen vacancies on the surface of TiO2 NPs expanded the absorption band edge and enhanced the electrical conductivity as well as the charge transportation on the catalytic surface.It indicates that the B-TiO2 NPs/ZnO NCAs-CC composite is beneficial to the improvement of the photoelectrochemical(PEC)activity.

TiO_2钝化ZnO阵列增强量子点敏化太阳电池的光俘获和电子收集（英文）

光捕获和电子复合决定着量子点敏化太阳电池的光电效率(PCE).众所周知,在纳米棒阵列的量子点敏化太阳电池中电荷更容易传输.然而,氧化锌(ZnO)阵列表面的缺陷会引起电荷快速复合.因此,我们利用H_3BO_3和(NH_4)_2TiF_6溶液合成了正交结构的二氧化钛(TiO2)纳米粒子并用其对ZnO纳米棒包覆,形成了复合纳米结构.该结构利用了纳米颗粒提供的大比表面积以及纳米棒优良的电子传输特性,以期获得良好的电荷传输和光捕获能力.同时,由于TiO_2修饰后的ZnO纳米棒阵列的表面复合中心(羟基)较少,ZnO纳米棒表面上发生的电荷俘获减少,从而降低了电荷复合,延长了电子寿命.TiO_2修饰后太阳电池的PCE达到4.80%,比未修饰电池的PCE(2.7%)提高了约78%.