VaspCZ:一个提高效率的VASP计算辅助程序

VASP(Vienna Ab-initio Simulation Package)是基于密度泛函理论的通用材料计算模拟软件。随着高性能计算平台的广泛使用和高通量计算的兴起,VASP计算任务的复杂性和数据量也大幅度提升。为了提高材料理论计算的方便程度,减少大量重复的指令和结果检查的复杂性,本文提供了一个基于Python语言的VASP计算辅助程序VaspCZ,能够大幅提高研究者的科研效率。该程序包含软件部分和API部分,软件部分提供了命令行用户界面,基于基本的Linux命令即可一键完成VASP计算的相关操作,为无编程语言基础的研究人员提供了便利。应用程序接口部分服务于具有Python语言基础的研究者,提供了底层库,使得自定义计算(如高通量计算、编写高级应用等)更为简单快捷。本程序包可以显著提高VASP的计算效率,并已经通过Github开源项目公开,提供了详细的使用文档、使用示例和API接口,有望能为广大材料理论研究者提供便利。     

Improving the initialization speed for long-range NRTK in network solution mode

Initialization speed is one of the most important factors in network real time kinematic (NRTK) performance. Owing to the low correlation among the error s     

马尔可夫跳变线性系统最优控制的研究现状与进展

马尔可夫跳变线性系统（MJLS）是一种具有多个模态的随机系统，系统在各个模态之间的跳变转移由一组马尔可夫链来决定。MJLS模型因其在表示过程中可以产生突变而更能精确的描述实际工程应用中的系统。近年来，MJLS的最优控制问题成为了研究的热点，动态规划、极大值原理以及线性矩阵不等式等成为了解决此类问题的主流方法。本文对MJLS最优控制领域的研究现状进行了综述。分别对一般情况下、带有噪声的情况下、带有时滞的情况下以及某些特定情况下的MLJS最优控制问题的国内外研究现状进行论述。最后进行了总结并提出MJLS最优控制领域未来值得关注的研究方向。     

Ni-Foam Structured Ni-Phyllosilicate Ensemble as an Efficient Monolithic Catalyst for CO2 Methanation

This work proposed a new path to synthesize Ni-phyllosilicate through the reaction of nickel hydroxide and silica sol on the surface of Ni-foam to form the monolithic Ni-phyllosilicate/Ni-foam catalyst. Ni-phyllosilicate could reprint the morphology of nickel hydroxid and firmly anchor on the framework of Ni-foam, which obtained fine Ni particles of 2.8 nm after reduction in H₂ at 650 °C, resulting in high catalytic activity for CO₂ methanation. In addition, the Ni-phyllosilicate/Ni-foam catalyst showed high long-term stability in a 100 h-lifetime test owing to the combined effects of surface confinement of Ni-phyllosilicate, firm anchoring between Ni-phyllosilicate and Ni-foam, as well as the high heat transfer property of Ni-foam.

Graphical Abstract

     

聚氨酯分散剂在液体靛蓝制备中的应用

采用异佛尔酮二异氰酸酯(IPDI)、聚乙二醇200、400、600、800(PEG200、PEG400、PEG600、PEG800)、2,2-二羟甲基丙酸(DMPA)、1-苯基-1,2-乙二醇、中和剂三乙胺(TEA)、甲乙酮肟等为原料,制备了一种阴离子聚氨酯分散剂.通过FTIR、GPC、TG表征了分散剂的结构与性能.利用自制的分散剂采用研磨法制备了液体靛蓝分散液,以液体靛蓝分散液粒径、离心稳定性、储存稳定性为指标,探讨了分散剂链长、用量对分散液性能的影响.结果表明,研磨1 h后,以PEG400为软段合成的聚氨酯分散剂用量为染料质量的60％时制备的液体靛蓝粒径为277.1 nm,1000 r/min离心稳定性达到93.98％,3000 r/min离心稳定性为51.13％,常温放置7 d后粒径变化在20 nm以内,染色后织物的颜色深度(K/S)为10左右,约是粉状靛蓝染色K/S的2倍,染色织物的颜色性能并未改变,SEM显示分散体颗粒大小分布均匀,与分散剂甲基萘磺酸钠的甲醛缩合物(MF)和木质素85A相比,其分散体系稳定性差别不大.     

Two-step method to deposit ZrO2 coating on carbon fiber: Preparation,characterization, and performance in SiC composites

Recently, ceramic matrix composites reinforced by short carbon fibers (CFs) attracted increasing attentions. To further improve mechanical properties and oxidation resistances, CFs were subjected to oxidation and acidification followed by sol-gel dip-coating to deposit ZrO₂ on their surfaces. ZrO₂-C_f/SiC composites were fabricated by joint hot compression molding and sintering, compared to C_f/SiC and SiC prepared by the same method. Microstructural analyses indicated that ZrO₂ coatings were successfully deposited on CF surfaces, formed strong bonding and interfaces between CF and the matrix. Meanwhile, CFs were found uniformly distributed in SiC matrix with random orientations. Flexural curves of ZrO₂-C_f/SiC and C_f/SiC revealed the presence of “false plasticity” regions after sharp drops, which were quite different from brittle flexural behavior of SiC ceramic. Compression strength of the three samples showed step-up growth. ZrO₂-C_f/SiC exhibited the highest value, indicating the introduction of CFs and ZrO₂ coatings do have great influence on mechanical performances. After heat treatment, ZrO₂-C_f/SiC exhibited better oxidation resistance than C_f/SiC, with weight loss ratios estimated to ??3.76% and ??6.43%, respectively. These improved properties indicated that ZrO₂-C_f/SiC would be excellent alternatives to other existence materials under ultra-high temperature environments.