碾压混凝土浇筑层温度场计算模型研究

碾压混凝土浇筑层的初始温度和绝热温升是碾压混凝土坝设计中的常见问题之一,直接关系到温度场仿真计算的精度和计算量问题。本文考虑各碾压层混凝土浇筑时间和水化热散发时间的不同,应用Laplace变换法和叠加原理求出了多层板状结构体的一维温度场理论解答。然后以此解析解为基础,合并多个碾压层为一个浇筑层,建立了温度场等效模型,并给出了复合浇筑层的等效初始温度和等效绝热温升的计算方法。本文的方法能够较好地模拟碾压混凝土分层碾压的施工过程,便于温度场有限元计算,计算结果表明,该方法具有较高的精度。     

MOLCAS 7: The Next Generation

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are presented in this report. In particular, the Cholesky decomposition method applied to some quantum chemical methods is described. This approach is used both in the context of a straight forward approximation of the two‐electron integrals and in the generation of so‐called auxiliary basis sets. The article describes how the method is implemented for most known wave functions models: self‐consistent field, density functional theory, 2nd order perturbation theory, complete‐active space self‐consistent field multiconfigurational reference 2nd order perturbation theory, and coupled‐cluster methods. The report further elaborates on the implementation of a restricted‐active space self‐consistent field reference function in conjunction with 2nd order perturbation theory. The average atomic natural orbital basis for relativistic calculations, covering the whole periodic table, are described and associated unique properties are demonstrated. Furthermore, the use of the arbitrary order Douglas‐Kroll‐Hess transformation for one‐component relativistic calculations and its implementation are discussed. This section especially focuses on the implementation of the so‐called picture‐change‐free atomic orbital property integrals. Moreover, the ElectroStatic Potential Fitted scheme, a version of a quantum mechanics/molecular mechanics hybrid method implemented in MOLCAS, is described and discussed. Finally, the report discusses the use of the MOLCAS package for advanced studies of photo chemical phenomena and the usefulness of the algorithms for constrained geometry optimization in MOLCAS in association with such studies. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010     

Zinc oxide nanoparticles promotes ferroptosis to repress cancer cell survival and inhibits invasion and migration by targeting miR-27a-3p/YAP axis in renal cell carcinoma

BackgroundRenal cell carcinoma (RCC) is a prevalent malignancy with growing mortality and high metastasis. Ferroptosis has been identified as an essential process in cancer development, but the regulatory mechanism underlying the RCC progression remains obscure. The nanomaterial zinc oxide nanoparticles (ZONs) have presented anti-cancer function. Here, we identified the critical role of ZONs in promoting ferroptosis of RCC cells by regulating miR-27a-3p/YAP axis.MethodsThe effect of ZONs on RCC was analyzed by qPCR, Western blot, MTT assays, colony formation assays, Flow cytometry analysis, transwell assays, wound healing assays, iron assays, lipid ROS detection, luciferase reporter gene assays, and tumor xenograft.ResultsThe treatment of ZONs repressed expression of GPX4 and SLC7A11 and enhanced ROS accumulation and iron/Fe²⁺ levels in RCC cells. Ferroptosis activator erastin repressed RCC cell viabilities and ZONs further repressed this effect. ZONs inhibited invasion and migration of RCC cells and treatment of ZONs represses RCC cell survival in vitro. ZONs suppressed RCC cell growth in tumorigenicity mouse model. Mechanically, ZONs down-regulated YAP expression by inducing miR-27a-3p, in which YAP overexpression and miR-27a-3p inhibition reverse ZONs -inhibited RCC cell survival in vitro.DiscussionThus, we concluded that ZONs induced RCC cell ferroptosis to suppress RCC cell survival by targeting miR-27a-3p/YAP axis. The clinical significance of ZONs for the treatment of RCC is required to further study and may benefit the targeted therapy of RCC.     

NMR-based characterization of a novel yellow chlorophyll catabolite, Ed-YCC,isolated from Egeria densa

A novel yellow chlorophyll catabolite, Ed-YCC, was isolated from leaves detached from Egeria densa shoots, in which chlorophyll degradation and anthocyanin synthesis were induced in 0.1 M fructose solution under light illumination as a plant senescence process, a model of autumnal leaf coloration. Structure elucidation was accomplished by various NMR techniques including 2D-INADEQUATE.     

Synthesis and cytotoxicity studies of methoxy benzyl substituted titanocenes

From the reaction of 6(2-methoxy-phenyl)fulvene (1a), 6(3-methoxy-phenyl)fulvene (1b), 6(3,4-dimethoxy-phenyl)fulvene (1c) and 6(3,4,5-trimethoxy-phenyl)fulvene (1d) with LiBEt₃H, lithiated cyclopentadienide intermediates 2a-d were synthesised. These intermediates were then transmetallated to titanium with TiCl₄ to give benzyl substituted titanocenes bis-[(2-methoxy-benzyl)cyclopentadienyl]titanium(IV) dichloride (3a), bis-[(3-methoxy-benzyl)cyclopentadienyl]titanium(IV) dichloride (3b), bis-[(3,4-dimethoxy-benzyl)cyclopentadienyl]titanium(IV) dichloride (3c) and bis-[(3,4,5-trimethoxy-benzyl)cyclopentadienyl]titanium(IV) dichloride (3d). The three titanocenes 3a-c were characterised by single crystal X-ray diffraction, while the structure of the fourth titanocene 3d was elucidated through a DFT calculation. All four titanocenes had their cytotoxicity investigated through preliminary in vitro testing on the LLC-PK (pig kidney epithelial) cell line in order to determine their IC₅₀ values. Titanocenes 3a-d were found to have IC₅₀ values of 97, 159, 88 and 253 μM, respectively. All four titanocene derivatives show significant cytotoxicity improvement when compared to unsubstituted titanocene dichloride.     

Experimental investigation on the vibro-compacted of RCC

The vibro-compacting process and the structural mechanism of RCC layers are discussed in this paper. In the meantime, some of their dynamic characteristics, such as the effect on the lower layer when rolling on the upper layer, the attenuation pattern of vibro-compacting energy along layer depth, the relationship between rolling parameters of vibro-compactor etc., which were clarified by tests in laboratory and at construction site, are also explained.     

碾压混凝土振动压实的实验研究

本文通过实验室与现场的实验,对RCC 的振动压实机理进行了研究,初步弄清RCC 层的动态特性及上层碾压对下层的作用,得到:振动压实能沿层深的衰减规律,RCC的各碾压参数之间的关系,振动碾的最佳机械参数,并阐述了RCC 的结构机理与压实过程.     

三峡三期RCC围堰拆除爆破倾倒效果DDA模拟

三峡工程三期RCC围堰采用“以预置集中药室倾倒爆破为主、两端钻孔炸碎爆破为辅”的拆除爆破方案,其中预置集中药室的围堰爆破尤其令人关注.在围堰拆除爆破实施前,应用DDA程序对预置药室按设计顺序依次起爆后,形成围堰倾倒缺口以及围堰倾倒全过程进行了模拟.通过爆破实测振动监测资料分析,围堰倾倒的实际触地时间与模拟触地时间基本一致;通过爆破后水下地形测量,围堰倾倒的缺口形状、倾倒后的形态与模拟计算的结果也基本一致.证明运用DDA程序对三峡三期RCC围堰倾倒爆破效果的爆前预测是成功的,该方法对类似工程的爆破设计、施工和安全防护等具有积极的指导意义.     

三河口碾压混凝土拱坝温控仿真研究

针对三河口碾压混凝土拱坝温度控制问题,综合考虑外界气温和混凝土热、力学性质随时间变化的影响,采用施工全过程仿真分析方法,动态模拟大坝碾压混凝土入仓温度、分层铺筑方式、通水冷却、后期养护等施工参数;分析了坝体温度场和温度应力场,提出了大坝温度、应力控制标准;根据计算结果及时进行温控方案的动态比较和调整,制定了具体的温控防裂要求和措施;在施工中对比实测监测数据。结果表明:坝体温度、应变的数值基本符合坝体温度控制的设计要求,证明温控措施有效。     

Synthesis and cytotoxicity studies of new dimethylamino-functionalised and heteroaryl-substituted titanocene anti-cancer drugs

From the carbolithiation of N,N-dimethylamino fulvene (3a) and different ortho-lithiated heterocycles (furan, thiophene and N-methylpyrrole), the corresponding lithium cyclopentadienide intermediate (4a-c) was formed. These three lithiated intermediates underwent a transmetallation reaction with TiCl₄ resulting in dimethylamino-functionalised titanocenes 5a-c. When these titanocenes were tested against LLC-PK cells, the IC₅₀ values obtained were of 240, and 28 μM for titanocenes 5a and 5b, respectively. The most cytotoxic titanocene 5c with an IC₅₀ value of 5.5 μM is found to be almost as cytotoxic as cis-platin, which showed an IC₅₀ value of 3.3 μM, when tested on the LLC-PK cell line, and titanocene 5c is approximately 400 times better than titanocene dichloride itself.