Spin dynamics from time-dependent spin-density-functional theory

We derive the spin-wave dynamics of a magnetic material from the time-dependent spin-density-functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry curvature" correction and a damping term. A gradient expansion scheme based on the homogeneous spin-polarized electron gas is proposed for the latter two quantities, and the first few coefficients of the expansion are calculated to second order in the Coulomb interaction.     

Vertically Grown Few-Layer MoS2 Nanosheets on Hierarchical Carbon Nanocages for Pseudocapacitive Lithium Storage with Ultrahigh-Rate Capability and Long-Term Recyclability

Molybdenum disulfide (MoS₂) is an intensively studied anode material for lithium-ion batteries (LIBs) owing to its high theoretical capacity, but it is still confronted by severe challenges of unsatisfactory rate capability and cycle life. Herein, few-layer MoS₂ nanosheets, vertically grown on hierarchical carbon nanocages (hCNC) by a facile hydrothermal method, introduce pseudocapacitive lithium storage owing to the highly exposed MoS₂ basal planes, enhanced conductivity, and facilitated electrolyte access arising from good hybridization with hCNC. Thus, the optimized MoS₂/hCNC exhibits reversible capacities of 1670 mAh g⁻¹ at 0.1 A g⁻¹ after 50 cycles, 621 mAh g⁻¹ at 5.0 A g⁻¹ after 500 cycles, and 196 mAh g⁻¹ at 50 A g⁻¹ after 2500 cycles, which are among the best for MoS₂-based anode materials. The specific power and specific energy, which can reach 16.1 kW and 252.8 Wh after 3000 cycles, respectively, indicate great potential in high-power and long-life LIBs. These findings suggest a promising strategy for exploring advanced anode materials with high reversible capacity, high-rate capability, and long-term recyclability.     

Electrogenerated Fe(I) Porphyrins: Efficient Electrocatalysts for Reductive Dechlorination of DDT in N,N′‐Dimethylformamide

Two iron(I) porphyrins were electrogenerated and then utilized as catalysts for the reductive dechlorination of 1,1‐bis(4‐chlorophenyl)‐2,2,2‐trichloroethane (DDT) in N,N′‐dimethylformamide. No reaction is observed between DDT and the Fe(III) or Fe(II) forms of the porphyrin, but the electrogenerated Fe(I) porphyrin efficiently catalyzes the electroreduction of DDT to give (1,1‐bis(4‐chlorophenyl)‐2,2‐dichloroethane) DDD, (1,1‐bis(4‐chlorophenyl)‐2,2‐dichloroethylene) DDE and (1,1‐bis(4‐chlorophenyl)‐2‐dichloroethane) DDMU as determined by GC‐MS analysis. The reductive dechlorination was monitored by electrochemistry, controlled potential electrolysis and spectroelectrochemistry and a mechanism for the reaction involving the reduced porphyrins and DDT is proposed. Comparisons are also made between the catalytic properties of metalloporphyrins containing iron, cobalt and manganese central metal ions under the same solution conditions.     

对正负一级能量之比测量光栅参量方法的改进

提出利用同一波长的入射光在双面入射时两个能量之比的比值对光栅的参量进行测量,进一步提高准确度。首先从理论上比较正弦面形光栅在单一面入射及双面入射时各种衍射效率对光栅表面粗糙度的敏感程度;然后模拟测量出该正弦面型光栅在双面入射情况下的光栅参量;最后成功反演出体积相位全息光栅的三个参量,其测量结果为0.080μm,1.452μm,20.5μm准确度比单一入射面情况(0.080μm,1.451μm,20.1μm)时要高。同时该法继承了原来方法的无损伤、操作简便、可重复、易推广、成本低等优点。     

Thermal Conductance of Graphene-Titanium Interface: A Molecular Simulation

Titanium is a commonly used material in aviation, aerospace, and military applications, due to the outstanding mechanical properties of titanium and its alloys. However, its relatively low thermal conductivity restricts its extended usage. The use of graphene as a filler shows great potential for the enhancement of thermal conductivity in titanium-based metal-matrix composites (MMCs). We used classical molecular dynamics (MD) simulation methods to explore the thermal conductance at the titanium–graphene (Ti/Gr) interface for its thermal boundary conductance, which plays an important role in the thermal properties of Ti-based MMCs. The effects of system size, layer number, temperature, and strain were considered. The results show that the thermal boundary conductance (TBC) decreases with an increasing layer number and reaches a plateau at n = 5. TBC falls under tensile strain and, in turn, it grows with compressive strain. The variation of TBC is explained qualitatively by the interfacial atomic vibration coupling factor. Our findings also provide insights into ways to optimize future thermal management based on Ti-based MMCs materials.     

Side-by-side comparison of disposable microchips with commercial capillary cartridges for application in capillary isoelectric focusing with whole column imaging detection

Simple-structured, well-functioned disposable poly(dimethylsiloxane) (PDMS) microchips were developed for capillary isoelectric focusing with whole column imaging detection (CIEF-WCID). Side-by-side comparison of the developed microchips with well-established commercial capillary cartridges demonstrated that the disposable microchips have comparable performance as well as advantages such as absence of lens effect and possibility of high-aspect-ratio accompanied with a dramatic reduction in cost.     

Molecular Simulation on Competitive Adsorption Differences of Gas with Different Pore Sizes in Coal

Micropores are the primary sites for methane occurrence in coal. Studying the regularity of methane occurrence in micropores is significant for targeted displacement and other yield-increasing measures in the future. This study used simplified graphene sheets as pore walls to construct coal-structural models with pore sizes of 1 nm, 2 nm, and 4 nm. Based on the Grand Canonical Monte Carlo (GCMC) and molecular dynamics theory, we simulated the adsorption characteristics of methane in pores of different sizes. The results showed that the adsorption capacity was positively correlated with the pore size for pure gas adsorption. The adsorption capacity increased with pressure and pore size for competitive adsorption of binary mixtures in pores. As the average isosteric heat decreased, the interaction between the gas and the pore wall weakened, and the desorption amount of CH₄ decreased. In ultramicropores, the high concentration of CO₂ (50–70%) is more conducive to CH₄ desorption; however, when the CO₂ concentration is greater than 70%, the corresponding CH₄ adsorption amount is meager, and the selected adsorption coefficient S_CO2/CH4 is small. Therefore, to achieve effective desorption of methane in coal micropores, relatively low pressure (4–6 MPa) and a relatively low CO₂ concentration (50–70%) should be selected in the process of increasing methane production by CO₂ injection in later stages. These research results provide theoretical support for gas injection to promote CH₄ desorption in coal pores and to increase yield.     

Non-imaging ray-tracing for sputtering simulation with apodization

Although apodization patterns have been adopted for the analysis of sputtering sources, the analytical solutions for the film thickness equations are yet limited to only simple conditions. Empirical formulations for thin film sputtering lacking the flexibility in dealing with multi-substrate conditions, a suitable cost-effective procedure is required to estimate the film thickness distribution. This study reports a cross-discipline simulation program, which is based on discrete particle Monte-Carlo methods and has been successfully applied to a non-imaging design to solve problems associated with sputtering uniformity. Robustness of the present method is first proved by comparing it with a typical analytical solution. Further, this report also investigates the overall all effects cause by the sizes of the deposited substrate, such that the determination of the distance between the target surface and the apodization index can be complete. This verifies the capability of the proposed method for solving the sputtering film thickness problems. The benefit is that an optical thin film engineer can, using the same optical software, design a specific optical component and consider the possible coating qualities with thickness tolerance, during the design stage.