聚变实验堆真空室壳体成型残余应力分析

为了了解聚变实验堆真空室壳体表面残余应力的分布以及退火工艺对残余应力的影响，通过模拟分析和实验检测两种方式对不锈钢316LN冷压曲面和热压曲面残余应力进行研究，获得退火前后曲面表面残余应力的大小，得到冷压曲面和热压曲面残余应力的分布以及退火工艺对残余应力分布的影响。研究结果为分析成型工艺提供数据支撑，对中国聚变工程实验堆真空室的研究与制造具有重要意义。     

Synthesis and characterization of highly conjugated side‐group‐substituted benzo[1,2‐b:4,5‐b′]dithiophene‐based copolymer for use in organic solar cells

A new donor–acceptor (D–A) conjugated copolymer based on benzo[1,2‐b:4,5‐b′]dithiophene (BDT) and thieno[3,4‐c]pyrrole‐4,6‐dione (TPD) was synthesized via a Stille cross‐coupling reaction. A highly conjugated thiophene‐based side group, tris(thienylenevinylene) (TTV), was incorporated into each BDT unit to generate the two‐dimensional D–A copolymer (PBDT‐TTV). An alkoxy‐substituted BDT‐based TPD copolymer (PBDT‐OR) was synthesized using the same polymerization method for comparison. PBDT‐TTV thin films produced two distinct absorption peaks. The shorter wavelength absorption (458 nm) was attributed to the BDT units containing the TTV group, and the longer wavelength band (567–616 nm) was attributed to intramolecular charge transfer between the BDT donor and the TPD acceptor. The highest occupied molecular orbital energy levels of PBDT‐OR and PBDT‐TTV were calculated to be −5.53 and −5.61 eV, respectively. PBDT‐TTV thin films harvested a broad solar spectrum covering the range 300–700 nm. A comparison with the PBDT‐OR films revealed stronger interchain π–π interactions in the PBDT‐TTV films and, thus, a higher hole mobility. A polymer solar cell device prepared using PBDT‐TTV as the active layer was found to exhibit a higher power conversion efficiency than a device prepared using PBDT‐OR under AM 1.5 G (100 mW/cm²) conditions. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018 , 56, 653–660     

Strain gradient plasticity analysis of elasto-plastic contact between rough surfaces

From a microscopic point of view, the real contact area between two rough surfaces is the sum of the areas of contact between facing asperities. Since the real contact area is a fraction of the nominal contact area, the real contact pressure is much higher than the nominal contact pressure, which results in plastic deformation of asperities. As plasticity is size dependent at size scales below tens of micrometers, with the general trend of smaller being harder, macroscopic plasticity is not suitable to describe plastic deformation of small asperities and thus fails to capture the real contact area and pressure accurately. Here we adopt conventional mechanism-based strain gradient plasticity (CMSGP) to analyze the contact between a rigid platen and an elasto-plastic solid with a rough surface. Flattening of a single sinusoidal asperity is analyzed first to highlight the difference between CMSGP and J₂ isotropic plasticity. For the rough surface contact, besides CMSGP, pure elastic and J₂ isotropic plasticity analysis is also carried out for comparison. In all cases, the contact area A rises linearly with the applied load, but with a different slope which implies that the mean contact pressures are different. CMSGP produces qualitative changes in the distributions of local contact pressures compared with pure elastic and J₂ isotropic plasticity analysis, furthermore, bounded by the two.     

Using random forest to classify T-cell epitopes based on amino acid properties and molecular features

T-lymphocyte (T-cell) is a very important component in human immune system. T-cell epitopes can be used for the accurately monitoring the immune responses which activation by major histocompatibility complex (MHC), and rationally designing vaccines. Therefore, accurate prediction of T-cell epitopes is crucial for vaccine development and clinical immunology. In current study, two types peptide features, i.e., amino acid properties and chemical molecular features were used for the T-cell epitopes peptide representation. Based on these features, random forest (RF) algorithm, a powerful machine learning algorithm, was used to classify T-cell epitopes and non-T-cell epitopes. The classification accuracy, sensitivity, specificity, Matthews correlation coefficient (MCC), and area under the curve (AUC) values for proposed method are 97.54%, 97.22%, 97.60%, 0.9193, and 0.9868, respectively. These results indicate that current method based on the combined features and RF is effective for T-cell epitopes prediction.     

Surface Modification of Porous Silica with Bi-thiophene Tripodal Ligand and Aplication to Adsorption of Toxic Metal Cations

The immobilization of a thiophene-based tripodal ligand, with a donor sulfur, on the surface of an epoxide group containing a silica gel phase for the synthesis of a newly functionalized material based on porous silica-bound bi-thiophene tripodal ligand (SGBT) is described. The modified silica surface was characterized by ¹³C NMR of a solid sample, elemental analysis, and infrared spectra. This new material was also studied and evaluated by determination of the surface area using the BET equation, the adsorption and desorption capability using the isotherm of nitrogen and BJH pore sizes, respectively. The target material exhibits good thermal stability as determined by thermogravimetry curves. The synthesized material was utilized in column and batch methods for adsorption of Hg²⁺, Cd²⁺, Pb²⁺, Cu²⁺, Zn²⁺, K⁺, Na⁺, and Li⁺, and the material exhibits an affinity only towards toxic heavy metals.     

Synthesis and cytotoxicity of new 2-oxo-7-phenyl-2,3-dihydrothiazolo[4,5-b]pyridine-5-carboxylic acid amides

Abstract

The synthesis and anticancer activity evaluation of new thiazolo[4,5-b]pyridine-5-carboxylic acid amides is described. The structures of the synthesized compounds were confirmed by spectroscopic data and a single crystal X-ray diffraction analysis for 2.4. The synthesized compounds were screened for their in vitro anticancer activity according to US NCI protocols. The most active 7-(4-fluorophenyl)-2-oxo-2,3-dihydrothiazolo[4,5-b]pyridine-5-carboxylic acid (4-chlorophenyl)amide 2.2 and 7-(4-chlorophenyl)-2-oxo-2,3-dihydrothiazolo[4,5-b]pyridine-5-carboxylic acid (4-chlorophenyl)amide 2.5 were screened for their cytotoxicity effects on C6 Rat glioma cells and U373 Human glioblastoma astrocytoma cells which revealed promising results comparable to temozolamide as reference control according MTT assay data.     

Surface correlations of hydrodynamic drag for transitionally rough engineering surfaces

Rough surfaces are usually characterised by a single equivalent sand-grain roughness height scale that typically needs to be determined from laboratory experiments. Recently, this method has been complemented by a direct numerical simulation approach, whereby representative surfaces can be scanned and the roughness effects computed over a range of Reynolds number. This development raises the prospect over the coming years of having enough data for different types of rough surfaces to be able to relate surface characteristics to roughness effects, such as the roughness function that quantifies the downward displacement of the logarithmic law of the wall. In the present contribution, we use simulation data for 17 irregular surfaces at the same friction Reynolds number, for which they are in the transitionally rough regime. All surfaces are scaled to the same physical roughness height. Mean streamwise velocity profiles show a wide range of roughness function values, while the velocity defect profiles show a good collapse. Profile peaks of the turbulent kinetic energy also vary depending on the surface. We then consider which surface properties are important and how new properties can be incorporated into an empirical model, the accuracy of which can then be tested. Optimised models with several roughness parameters are systematically developed for the roughness function and profile peak turbulent kinetic energy. In determining the roughness function, besides the known parameters of solidity (or frontal area ratio) and skewness, it is shown that the streamwise correlation length and the root-mean-square roughness height are also significant. The peak turbulent kinetic energy is determined by the skewness and root-mean-square roughness height, along with the mean forward-facing surface angle and spanwise effective slope. The results suggest feasibility of relating rough-wall flow properties (throughout the range from hydrodynamically smooth to fully rough) to surface parameters.     

A three‐dimensional Cartesian cut cell method for incompressible viscous flow with irregular domains

A three‐dimensional Cartesion cut cell method is presented for the simulations of incompressible viscous flows with irregular domains. A new model (referred to as ‘6+N’ model) is proposed to describe arbitrarily shaped cut cells and treat all the cells as polyhedrons with 6+N faces. The finite volume discretization of the Navier–Stokes equation is then implemented by using the ‘6+N’ model to separate the surface flux integrals into two parts, that is, the fluxes through the basic face of the hexahedron and those through the cutting surfaces. The previously proposed Kitta Cube algorithm and volume computer‐aided design platform (J. Comput. Aided. Des. 2005; 37(4): 1509–1520. Doi:10.1016/j.cad.2005.03.006) are adopted to generate cut cells and provide shape data and physical attributes for the numerical analysis. A modified SIMPLE‐based smoothing pressure correction scheme is applied to suppress checkerboard pressure oscillations caused by the collocated arrangement of velocities and pressure. The calculation accuracy of the numerical method expressed by L₁ and L _∞ norm errors is first demonstrated by the simulation of a pipe flow. Then its feasibility, efficiency, and potential in engineering applications are verified by applying it to solve natural convections between concentric spheres and between eccentric spheres. The heat transfer patterns in eccentric spheres are also obtained by using the numerical method. Copyright © 2011 John Wiley & Sons, Ltd.     

Side chain engineering of naphthalene diimide–bithiophene‐based polymer acceptors in all‐polymer solar cells

Two novel polymeric acceptors based on naphthalene diimide (NDI) and 2.2′‐bithiophene, named as P(NDI2THD‐T2) and P(NDI2TOD‐T2), were designed and synthesized for all polymer solar cells application. The structural and electronic properties of the two acceptors were modulated through side‐chain engineering of the NDI units. The optoelectronic properties of the polymers and the morphologies of the blend films composed of the polymer acceptors and a donor polymer PTB7‐Th were systemically investigated. With thiophene groups introduced into the side chains of the NDI units, both polymers showed wider absorption from 350 nm to 900 nm, compared with the reference polymer acceptor of N2200. No redshift of absorption spectra from solutions to films indicated reduced aggregation of the polymers due to the steric hindrance effect of thiophene rings in the side chains. The photovoltaic performance were characterized for devices in a configuration of ITO/PEDOT:PSS/PTB7‐Th:acceptors/2,9‐bis(3‐(dimethylamino)propyl)anthra[2,1,9‐def:6,5,10‐def]diisoquinoline‐1,3,8,10(2H,9H)‐tetraone (PDIN)/Al. With the addition of diphenyl ether as an additive, the power conversion efficiencies (PCEs) of 2.73% and 4.75% for P(NDI2THD‐T2) and P(NDI2TOD‐T2) based devices were achieved, respectively. The latter showed improved J_sc, Fill Factor (FF), and PCE compared with N2200 based devices. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017 , 55, 3679–3689     

Implementation of ADER scheme for a bore on an unsaturated permeable slope

The paper details the implementation of the Godunov‐type finite volume Arbitrary high order schemes using Derivatives (ADER) scheme for the case of a large source term in the continuity equation of the nonlinear shallow water equations. The particular application is the movement of a bore on a highly permeable slope. The large source term is caused by the infiltration into the initially unsaturated slope material. Infiltration is modelled as vertical downwards piston‐like flow with Forchheimer quadratic parameterisation of the resistance law. The corresponding ODE is solved using the fourth‐order Runge–Kutta method. The surface and subsurface flow models have been tested by comparison with analytical solutions. Example predictions of surface bore propagation and wetting front propagation are presented for a range of slope permeabilities. The effects of permeability on bore run‐up, water depths and velocities are illustrated. The ADER scheme is capable of handling the source term, including the extreme case when this term dominates the volume balance. Copyright © 2011 John Wiley & Sons, Ltd.