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。     

Disease Ionomics: Understanding the Role of Ions in Complex Disease

Ionomics is a novel multidisciplinary field that uses advanced techniques to investigate the composition and distribution of all minerals and trace elements in a living organism and their variations under diverse physiological and pathological conditions. It involves both high-throughput elemental profiling technologies and bioinformatic methods, providing opportunities to study the molecular mechanism underlying the metabolism, homeostasis, and cross-talk of these elements. While much effort has been made in exploring the ionomic traits relating to plant physiology and nutrition, the use of ionomics in the research of serious diseases is still in progress. In recent years, a number of ionomic studies have been carried out for a variety of complex diseases, which offer theoretical and practical insights into the etiology, early diagnosis, prognosis, and therapy of them. This review aims to give an overview of recent applications of ionomics in the study of complex diseases and discuss the latest advances and future trends in this area. Overall, disease ionomics may provide substantial information for systematic understanding of the properties of the elements and the dynamic network of elements involved in the onset and development of diseases.     

A new perspective of co-doping and Nd segregation effect on proton stability and transportation in Y and Nd co-doped BaCeO3

Bulk and surface properties of proton stability and transportation in Y and Nd co-doped BaCeO₃ (BCYN), especially the effect of Nd segregation, were investigated by first-principles calculations. Since the structure of doped BaCeO₃ at the operating temperature of proton-conducting has been unclear for a long time, we have summarized the latest experimental results and calculated the structure of the asymmetric BCYN for the first time. The results show that compared with Y, Nd doping promotes oxygen vacancy formation, however reduces proton stability. Our calculation can also provide a possible explanation for the formation of space charge layer at the grain boundary of doped BaCeO₃ in experiment. Unlike the stable Y in BCYN, Nd is calculated to be easily segregated, which can facilitate both proton hydration and proton transportation near the surface. Moreover, Nd segregation at the grain boundary is predicted to be beneficial for proton transportation between grains.     

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。     

Screening of frozen-thawed conditions for keeping nutritive compositions and physicochemical characteristics of goat milk

Frozen milk can help producers overcome the seasonality of goat milk production, low goat production and short lactation periods, and avoid discarding milk during some special periods. We investigated effects of combination between freezing (cryogenic refrigerator of ?16 to ?20°C or ultra-cryogenic refrigerator of ?76 to ?80°C) and thawing (homeothermy of 20 to 25°C or refrigeration of 2 to 4°C) on nutritive compositions and physicochemical characteristics of raw goat milk during storage period (80 d). Compared with fresh goat milk, the frozen-thawed milk decreased contents of fat, protein, and lactose, as well as surface tension and stability coefficient, whereas increased effective diameter and polydispersity index. The average values of color values (L*, a*, and b*) in 4 group samples changed from 83.01 to 82.25, ?1.40 to ?1.54, 3.51 to 3.81, respectively, and the ΔE of most samples did not exceed 2. In contrast to the other 3 frozen-thawed treatments, goat milk treated with ultra-cryogenic freezing-homeothermic thawing (UFHT) possessed higher fat (5.20 g/100 g), smaller effective particle diameter (0.32 µm), and the lowest polydispersity index value (0.26). The color and confocal laser scanning microscopy images of UFHT were similar to those of fresh goat milk, illustrating UFHT was the optimal approach to maintain the natural quality of goat milk. Our finding provides a theoretical basis for producers to freeze surplus milk.