Fully Developed Turbulence of Power-Law Fluids in Circular Pipe Based on Large Eddy Simulation

幂律流体圆管湍流的大涡模拟

王淑彦^1,2, 李淼¹, 王树青³, 李好婷¹, 陈羽佳¹, 马一玫¹, 孙启冀¹

（1.东北石油大学 石油工程学院, 黑龙江 大庆 163318;

2.提高采收率教育部重点实验室（东北石油大学）, 黑龙江 大庆 163318;

3.中国石油大庆油田股份有限公司第四采油厂, 黑龙江 大庆 163511）

摘 要：本文采用动态亚格子模型,对幂律流体在圆管内的充分发展湍流流动进行了大涡模拟（LES）,得到了不同幂律指数下的湍流流动信息。文中分析了平均轴向速度、脉动速度均方根和雷诺应力等随着幂律指数增加的变化趋势,得出随着幂律指数的增加对数区的平均轴向速度减小,脉动速度均方根和雷诺应力的值增大,模拟结果表明剪切稀化流体比剪切稠化流体的非牛顿特征更明显。同时对湍流流动的高阶统计量（偏斜因子和平坦因子）进行了分析,结果表明随着幂律指数的减小,轴向脉动的偏斜因子和平坦因子在近壁面区增大,随着幂律指数的减小轴向脉动的间歇性和非对称性更强。不同幂律指数下的湍流流动变化明显,进一步说明了幂律指数对幂律流体的湍流流动有重要影响。模拟结果与直接数值模拟结果吻合较好,证实了大涡模拟可以用来预测较大雷诺数情况下幂律流体流动的湍流特性。

关键词：大涡模拟;幂律流体;充分发展湍流

     

AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery

AKT, is a serine/threonine protein kinase comprising three isoforms—namely: AKT1, AKT2 and AKT3, whose inhibitors have been recognized as promising therapeutic targets for various human disorders, especially cancer. In this work, we report a systematic evaluation of multi-target Quantitative Structure-Activity Relationship (mt-QSAR) models to probe AKT’ inhibitory activity, based on different feature selection algorithms and machine learning tools. The best predictive linear and non-linear mt-QSAR models were found by the genetic algorithm-based linear discriminant analysis (GA-LDA) and gradient boosting (Xgboost) techniques, respectively, using a dataset containing 5523 inhibitors of the AKT isoforms assayed under various experimental conditions. The linear model highlighted the key structural attributes responsible for higher inhibitory activity whereas the non-linear model displayed an overall accuracy higher than 90%. Both these predictive models, generated through internal and external validation methods, were then used for screening the Asinex kinase inhibitor library to identify the most potential virtual hits as pan-AKT inhibitors. The virtual hits identified were then filtered by stepwise analyses based on reverse pharmacophore-mapping based prediction. Finally, results of molecular dynamics simulations were used to estimate the theoretical binding affinity of the selected virtual hits towards the three isoforms of enzyme AKT. Our computational findings thus provide important guidelines to facilitate the discovery of novel AKT inhibitors.     

Molecular Dynamics Simulations Based on 1-Phenyl-4-Benzoyl-1-Hydro-Triazole ERRα Inverse Agonists

Estrogen-related receptor α (ERRα), which is overexpressed in a variety of cancers has been considered as an effective target for anticancer therapy. ERRα inverse agonists have been proven to effectively inhibit the migration and invasion of cancer cells. As few crystalline complexes have been reported, molecular dynamics (MD) simulations were carried out in this study to deepen the understanding of the interaction mechanism between inverse agonists and ERRα. The binding free energy was analyzed by the MM-GBSA method. The results show that the total binding free energy was positively correlated with the biological activity of an inverse agonist. The interaction of the inverse agonist with the hydrophobic interlayer composed of Phe328 and Phe495 had an important impact on the biological activity of inverse agonists, which was confirmed by the decomposition of energy on residues. As Glu331 flipped and formed a hydrogen bond with Arg372 in the MD simulation process, the formation of hydrogen bond interaction with Glu331 was not a necessary condition for the compound to act as an inverse agonist. These rules provide guidance for the design of new inverse agonists.     

Dynamic “Molecular Portraits” of Biomembranes Drawn by Their Lateral Nanoscale Inhomogeneities

To date, it has been reliably shown that the lipid bilayer/water interface can be thoroughly characterized by a sophisticated so-called “dynamic molecular portrait”. The latter reflects a combination of time-dependent surface distributions of various physicochemical properties, inherent in both model lipid bilayers and natural multi-component cell membranes. One of the most important features of biomembranes is their mosaicity, which is expressed in the constant presence of lateral inhomogeneities, the sizes and lifetimes of which vary in a wide range—from 1 to 10³ nm and from 0.1 ns to milliseconds. In addition to the relatively well-studied macroscopic domains (so-called “rafts”), the analysis of micro- and nanoclusters (or domains) that form an instantaneous picture of the distribution of structural, dynamic, hydrophobic, electrical, etc., properties at the membrane-water interface is attracting increasing interest. This is because such nanodomains (NDs) have been proven to be crucial for the proper membrane functioning in cells. Therefore, an understanding with atomistic details the phenomena associated with NDs is required. The present mini-review describes the recent results of experimental and in silico studies of spontaneously formed NDs in lipid membranes. The main attention is paid to the methods of ND detection, characterization of their spatiotemporal parameters, the elucidation of the molecular mechanisms of their formation. Biological role of NDs in cell membranes is briefly discussed. Understanding such effects creates the basis for rational design of new prospective drugs, therapeutic approaches, and artificial membrane materials with specified properties.     

露天矿山深-浅耦合台阶爆破方法研究及应用

爆破大块率高一直是困扰国内外众多露天矿山的技术难题,银山矿露天采矿场由于采区地质条件复杂,爆破大块率高的现象尤为明显。为此,针对露天采矿场岩性复杂易产生大块的区域,基于岩石的物理力学性质,计算出千枚岩和斑岩爆破区域需增设的短孔孔位。为减少爆破大块的产生率,提出了中深孔爆破方法—深-浅耦合台阶爆破方法。在银山矿露天采矿场实施深-浅耦合台阶爆破方法后,爆破大块率得到有效控制并取得了显著的社会及经济效益。     

平行刃剪切机剪切过程的有限元仿真模拟分析

金属剪切过程是一种复杂的弹塑性大变形过程,同时还存在着应力与应变之间的物理非线性、位移与应变之间的几何非线性以及工具与试件之间的接触边界非线性等多重非线性关系。本文用计算机辅助工程(CAE)软件——高度非线性结构有限元分析软件MARC对平等刃剪切机的剪切过程进行了三维弹塑性大变形仿真模拟,探索出一种求平行刃剪切机力能参数的数值仿真模拟方法。     

DEVELOPMENT OF NEW THERMO-MECHANICAL SIMULATOR

A new multifunction thermo-mechanical simulator was successfully developed. The accuracy of measurement and control is very high through all digital control. More than twenty tests may bc fulfilled including tension, compression, torsion combination large deformation that meets the study of supersteel,etc.Its performance is introduced in the paper,such as designed ideas, machine structure,man-machinc interface, control system, etc.     

普碳钢超大总压下量可逆冷轧工艺技术及生产实践

针对目前我国部分钢企由于现有工艺装备投产较早、技术落后、机组能力不足，只能采取中间退火+二轧程工艺生产0.12～0.15 mm薄规格冷轧产品，生产成本增加、周转周期长，不能灵活应对复杂多变的冷轧市场需求的状况，开发了普碳钢单轧程可以实现95%以上超大总压下量的单机架六辊可逆冷轧机组。结合国内新投产的某1 150 mm单机架六辊可逆冷轧机组的稳定规模化生产实践，阐述了机组工艺设备选型、主要工艺技术参数配置和生产需解决的核心关键技术难点，同时列举了几种市场需求量大、附加值高的薄规格冷轧产品的现场实际生产工艺参数，以说明该机组的实际应用效果。     

涡流检测技术在宝钢热轧轧辊上的应用

介绍了轧辊涡流检测仪的工作要求、设备组成和使用方法,指出对轧辊进行涡流检测可防止爆辊,减少轧辊磨削量。     

Defect classification using a new feature for pulsed eddy current sensors

The objective of this study is to identify defects such as surface cracks, subsurface defects and metal losses using feature based pulsed eddy current sensors. A new feature, termed as the rising point, related to the propagation time of electromagnetic waves in metallic targets is proposed for defect classification. Experimental studies of the validation, robustness of the new feature of rising time are reported. In addition to other features, defects can be detected and quantified robustly and lift-off can also be derived from the rising time. Conclusion and further work are derived on the basis of the findings.