Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations

Polydisperse linear polymers are studied in startup of steady shear flow simulations using dissipative particle dynamics. The results show that with an increase in polydispersity the stress overshoot declines while the steady‐state stress increases. Various physical characteristics of the systems are studied including frequency of nonbonded interactions, gyration radius data, flow alignment angles, and average bond lengths. The patterns in the data suggest higher forces are necessary to orient and stretch long chain fractions in the flow direction. Relaxation modulus data prove the broad range of relaxation mechanisms in polydisperse systems. Linear viscoelasticity theory is used to quantify the relaxation spectrum. The results indicate an increase in the longest relaxation time in systems with higher polydispersity. The steady‐state shear viscosity results show higher viscosities with an increase in polydispersity at all shear‐rates. The good agreement of the characteristic behaviors of modeled polydisperse polymers with experiments is encouraging for future work.

     

Sustained photon pulse revivals from inhomogeneously broadened spin ensembles

A very promising recent trend in applied quantum physics is to combine the advantageous features of different quantum systems into what is called “hybrid quantum technology”. One of the key elements in this new field will have to be a quantum memory enabling to store quanta over extended periods of time. Systems that may fulfill the demands of such applications are comb‐shaped spin ensembles coupled to a cavity. Due to the decoherence induced by the inhomogeneous ensemble broadening, the storage time of these quantum memories is, however, still rather limited. Here we demonstrate how to overcome this problem by burning well‐placed holes into the spectral spin density leading to spectacular performance in the multimode regime. Specifically, we show how an initial excitation of the ensemble leads to the emission of more than a hundred well‐separated photon pulses with a decay rate significantly below the fundamental limit of the recently proposed “cavity protection effect”.

     

On the entropic nucleation barrier in a martensitic transformation

The nucleation of martensite in alloys is hindered by a free energy nucleation barrier, hence comprising contributions of the potential energy and the entropy. The leading effect is commonly attributed to the potential energy barrier due to strain fields. In this contribution, we investigate the nature of the entropic barrier by means of molecular dynamics (MD) simulations. We study a transformation process of an undercooled single crystal and examine two nucleation events observed under adiabatic conditions using vibrational mode analysis of the atomic trajectories. Our analysis shows that martensitic nucleations are indicated by transit from a state of uncorrelated into a state of correlated atomic motions. This correlation process is built up locally by a small group of atoms even before the product lattice can be recognized morphologically and it produces vibrational ‘soft’ modes along transformation paths. Phase space analyses unveil that the correlation process is characterized by narrow domains – ‘nucleation channels’ – the atomic trajectories have to pass, connecting the phase space domains of the parent and the product lattice. For a successful nucleation event, the nucleus atoms have to pass this channel collectively, which stochastically represents a rare event. Thermal fluctuations prevent finding the channel at elevated temperature and give rise for entropic stabilization of the parent phase. This ‘entropic nucleation barrier’ is reduced in the undercooled state but still effective, thus preventing the parent phase from collapsing into the product. The entropic barrier may be interpreted as the probability of a group of atoms to simultaneously pass the nucleation channel. Such group then represents a nucleus.     

Closed and open-ended stacking fault tetrahedra formation along the interfaces of Cu–Al nanolayered metals

Stacking fault tetrahedra (SFTs) are volume defects that typically form by the clustering of vacancies in face-centred cubic (FCC) metals. Here, we report a dislocation-based mechanism of SFT formation initiated from the semi-coherent interfaces of Cu–Al nanoscale multilayered metals subjected to out-of-plane tension. Our molecular dynamics simulations show that Shockley partials are first emitted into the Cu interlayers from the dissociated misfit dislocations along the Cu–Al interface and interact to form SFTs above the triangular intrinsic stacking faults along the interface. Under further deformation, Shockley partials are also emitted into the Al interlayers and interact to form SFTs above the triangular FCC planes along the interface. The resulting dislocation structure comprises closed SFTs within the Cu interlayers which are tied across the Cu–Al interfaces to open-ended SFTs within the Al interlayers. This unique plastic deformation mechanism results in considerable strain hardening of the Cu–Al nanolayered metal, which achieves its highest tensile strength at a critical interlayer thickness of ~4 nm corresponding to the highest possible density of complete SFTs within the nanolayer structure.     

Measurements of the spatially resolved electron temperature and plasma potential in ferrite-core side type Ar/He inductively-coupled plasmas

Spatial distributions of the effective electron temperature (T_eff) and plasma potential were studied from the measurement of an electron energy probability function in a side type ferrite-core inductively coupled plasma with an argon–helium mixture. As the helium gas was diluted at the fixed total gas pressure of 5 mTorr in an argon discharge, the distribution of the plasma density and plasma potential changed from a concave to a flat profile, and finally became a convex profile, while all spatial profiles of T_eff were hollow shapes with helium dilution in the argon discharge. This evolution of the plasma potential with helium gas could be explained by the increased energy relaxation length (λ_ε), indicating the transition of electron kinetics from local to non-local kinetics.     

Ultrafast solvation dynamics at internal sites of staphylococcal nuclease investigated by site-directed mutagenesis

Internal solvation of protein was studied by site-directed mutagenesis,with which an intrinsically fluorescent probe,tryptophan,is inserted into the desired position inside a protein molecule for ultrafast spectroscopic study.Here we review this unique method for protein dynamics research.We first introduce the frontiers of protein solvation,site-directed mutagenesis,protein stability and characteristics,and the spectroscopic methods.Then we present time-resolved spectroscopic dynamics of solvation dynamics inside cavities of active sites.The studies are carried out on a globular protein,staphylococcal nuclease.The solvation at sites inside the protein molecule’s cavities clearly reveals characteristics of the local environment.These solvation behaviors are directly correlated to enzyme activity.     

燃料电池:从电催化到关键材料

介绍了在燃料电池关键材料与电催化方面的一些研究进展,特别是理论计算与实验研究相结合对燃料电池催化剂构效关系和聚合物电解质的研究.主要内容包括1 nm Pt颗粒的构效关系;Pd催化活性的电子调控与形貌剪裁;以及使用非贵金属催化剂的碱性聚合物电解质燃料电池研究等.     

Effect of cooling rate in [(Fe0.5Co0.5)0.75B0.2Si0.05]100-xNbx alloy system on magnetic properties

The effect of cooling rate on the thermal stability and soft magnetic properties of [(Fe_0.5Co_0.5)_0.75B_0.2Si_0.05]_100-xNb_x (x = 5, 6, 7, 8 at. %) system was investigated. The alloys were produced into the form of ribbon and cylindrical rod by melt-spinning and injection casting, respectively. Their structure, thermal, mechanical and soft magnetic properties were investigated by x-ray diffraction, differential scanning calorimetry, universal testing machine and vibrating sample magnetometer, respectively. All of the alloys were identified as fully amorphous by X-ray diffraction. It turned out that the rod samples had exceptionally high saturation fields reaching 3.0 kOe, which is key properties for sensor application. Also, among these Fe,Co-based samples, the Fe_35.25 Co_35.25 B_18.8 Si_4.70 Nb₆ ribbon exhibits the highest saturation magnetization with 142.1 emu/g.     

Application of multi-buffer layer of (Zn,Mg)O/CdS in Cu2ZnSn(S,Se)4 solar cells

(Zn,Mg)O (ZMO) buffer layer has attracted attention for having the potential to control the conduction band offset of buffer layer and large band-gap (Eg) Cu₂ZnSn(S,Se)₄ (CZTSSe) absorber interface, where the ZMO layer is deposited by the sputtering. However, the solar cell efficiency is decreased with the ZMO layer as compared with the CdS layer. The decrease in conversion efficiency is attributed to the sputtering damage on the absorber and high light reflection from the surfaces of CZTSSe solar cells. To completely suppress the damage, a CdS layer with very thin thickness of 20 nm is inserted between the ZMO layer and the CZTSSe layer. In addition, MgF₂ layers are deposited on CZTSSe solar cells as anti-reflection coating. Ultimately, the solar cell with multi-buffer layer of ZMO/thin-CdS is almost same level as that with the CdS layer. Therefore, the multi-buffer layer can be an appropriate buffer layer of the large-Eg CZTSSe layer.