Crystal-KMC: Parallel Software for Lattice Dynamics Monte Carlo Simulation of Metal Materials

Kinetic Monte Carlo(KMC) is a widely used method for studying the evolution of materials at the microcosmic level. At present, while there are many simulation software programs based on this algorithm, most focus on the verification of a certain phenomenon and have no analog-scale requirement, so many are serial in nature. The dynamic Monte Carlo algorithm is implemented using a parallel framework called SPPARKS, but it does not support the Embedded Atom Method(EAM) potential, which is commonly used in the dynamic simulation of metal materials. Metal material — the preferred material for most containers and components — plays an important role in many fields, including construction engineering and transportation. In this paper, we propose and describe the development of a parallel software program called Crystal-KMC, which is specifically used to simulate the lattice dynamics of metallic materials. This software uses MPI to achieve a parallel multiprocessing mode, which avoid the limitations of serial software in the analog scale. Finally, we describe the use of the parallel-KMC simulation software Crystal-KMC in simulating the diffusion of vacancies in iron, and analyze the experimental results. In addition, we tested the performance of Crystal-KMC in "meta-Era" supercomputing clusters, and the results show the Crystal-KMC parallel software to have good parallel speedup and scalability.     

A Time-Domain Electromagnetic Transmitter with Great Power and Large Current by Using a Closed-Loop Phase Shifting Control Strategy

A time-domain electromagnetic transmitter (TDET) with great power and large current was designed by using a closed-loop phase shifting control strategy. A clamping voltage source circuit was applied in this system to improve the falling edge of emission current and shorten the turn-off time. The simulated results showed that this TDET exhibited the advantages including a large current, strong capability for rapid turn-off, stably output voltage, preferably dynamic performance, a widely adjustable range in transmitting voltage, accurate measurement precision.     

1996-2016年五味子在国产保健食品中的应用与分析

目的 分析五味子21 a间在国产保健食品中作为原料的应用情况,为进一步研发五味子保健食品提供参考.方法 利用回顾性调查方法,抽取国家食品药品监督管理总局(CFDA)网站中1996—2016年已注册的保健食品信息,建立五味子保健食品专题数据库,分析五味子相关保健食品的功能分布、与之配伍的中药种类、频次、功效成分(或标志性成分)、地区分布及年代分布等.结果 1996—2016年期间含五味子的国产保健食品共有351个,涉及功能20种,配方原料数量最多6种,与五味子配伍使用的原料前5位为枸杞子、酸枣仁、人参、葛根、黄芪,功效成分涉及118种,申请地中前5位依次为北京市、广东省、陕西省、吉林省及黑龙江省.结论 含五味子保健食品的开发总量不足,档次较低,接近食品形态的剂型较少,没有形成基于五味子医药文化及民俗文化的品牌优势.     

POM@Fe-MOF衍生物的结构及其电化学性能

采用溶剂热法将Keggin型H_3PW_(12)O_(40)作为次级结构单元引入Fe-MOF结构中,合成出具有花状结构的POM@Fe-MOF材料,以其为模板在不同工艺条件下制备出衍生物WO_2@FePO_4和WO_3@WC@C。借助SEM、XRD等分析了衍生物的表面形貌及物相结构,并将WO_2@FePO_4和WO_3@WC@C分别作为超级电容器的正、负极材料,利用三电极体系在浓度为6mol/L的KOH电解质溶液中对其电化学性能进行表征,在0.5A/g的充电电流密度下分别得到了68.6F/g和70F/g的最高比电容。     

表面活性剂及其复配体系对漆酶活性和稳定性的影响

本文研究了5种表面活性剂Brij-35、Tween-80、TX-100、AOT和甜菜碱对漆酶活性和稳定性的影响,探讨漆酶最适宜的反应温度和pH值,并通过Brij-35与其他4种表面活性剂组建不同类型的复配体系,分析在表面活性剂复配体系中漆酶活性与稳定性的变化情况。结果表明,不同类型和浓度的表面活性剂对漆酶催化性能的影响各异,影响方式主要取决于其头部基团的离子性质;加入表面活性剂后,漆酶的最佳反应温度(40℃)没有改变,最佳pH值(3.0)基本没变,但添加AOT的漆酶最佳pH值迁移到3.5;在合适条件下,表面活性剂可以提高漆酶的活性和稳定性,在4种复配体系中,非离子型与非离子型复配的表面活性剂(Brij-35/Tween-80,Brij-35/TX-100)最有利于漆酶的稳定性。     

Electrochemical behavior of gold and its associated minerals in alkaline thiourea solutions

Electrochemical measurements were conducted to study the electrochemical behavior of gold (Au) and its commonly associated minerals in alkaline thiourea solutions. The results indicated that without addition of any stabilizer, selective dissolution of Au from stibnite and pyrite was only possible at relatively low thiourea concentrations. As Na₂SiO₃ was added, pyrite started to become active and an oxidation peak appeared; the oxidation peaks of arsenopyrite and chalcocite appeared earlier than that of Au. The chalcocite peak shifted in the positive direction and the peak current increased. Stibnite did not show an oxidation peak and its current was nearly zero. Adding Na₂SiO₃ favored the selective dissolution of Au when its minerals were associated with chalcocite and stibnite. At pH 12, the Au anode dissolution peak current increased with stabilizer concentration. At 0.38 and 0.42 V and for Na₂SiO₃ concentration below 0.09 M, the current density continuously increased with Na₂SiO₃ concentration. The Na₂SiO₃ concentration had to be adequate to stabilize thiourea. When the potential was higher than 0.42 V, the surface of the Au electrode started to passivate. With an additional increase in potential, the presence of Na₂SiO₃ could not stop the inevitable decomposition of thiourea.     

空间数据与GIS技术支撑的重庆市县域旅游竞争力研究

以第一次全国地理国情普查数据资料为基础,构建了一套融合空间数据与GIS分析技术的县域旅游竞争力评价指标体系,从旅游资源产品竞争力、市场服务竞争力、旅游保障竞争力3个方面对重庆市各区县旅游竞争力差异进行定量化分析,了解各区县旅游产业发展的优劣势.加权综合发现,各区县综合旅游竞争力划分为3类:一类包括渝中、九龙坡、渝北等12个区县;二类包括大足、万州、巴南等9个区县;三类包括开州、丰都、铜梁等17个区县.最后提出重庆市县域旅游竞争力提升策略.     

相干测风激光雷达带通采样方法的仿真研究

根据相干测风雷达回波信号载频高、带宽窄的特点,尤其星载相干测风雷达回波信号数千兆赫兹,采用传统采样方式对采集卡的采样率要求很高.鉴于采集卡的采样率和分辨力互相制约,提出将带通采样引入到相干测风雷达系统.本文以1.5 μm全光纤相干测风激光雷达的实测数据作为仿真输入,经Simulink滤波、带通采样,结果表明,在对探测距离影响不大的情况下,与低通采样方式相比径向风速反演结果最大相差0.5 μm/s;数据处理的时间复杂度降低,其下降值是带通采样频率与低通采样频率的比值;但信噪比会恶化,其下降值介于1~3 dB.      

思想政治教育融入城市型、应用型大学英语教学的有效路径探析

将思想政治教育融入大学英语教学是新形势下对大学英语教师提出的要求。城市型、应用型大学英语教师应切实认识到语言传递意识形态的本质,深刻领会思想政治教育宽泛的育人内涵。从教学大纲修订环节入手,开发编写包含思想政治教育内容的教材及讲义。大学英语教师在英语教学过程中应该采取多种教学方法,从爱国主义、人格品质、理想信念、中国文化等方面对学生进行思想政治教育,帮助他们树立社会主义核心价值观,培养出符合城市型、应用型大学培养目标的合格人才。     

超药典剂量使用中药的探讨

中药的剂量是影响中医疗效的重要因素。近年来,由于中药质量下降、恶性肿瘤等复杂疾病发病率呈上升趋势等原因,临床上很多中药的用量超过了药典规定的最大剂量,如仙鹤草、黄芪就是医院临床上超量现象最严重的两味中药。通过研究证实,由于我国药典中剂量阈值偏小,根据临床治疗的需要,超药典剂量使用中药是合理的。