Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

Numerical study on thermal performance of TiO2, Fe3O4 and NiCr/engine oil in an inclined wavy pip

The essential intention of the existing article is to illustrate the effect of wall properties on flow and thermal behavior, through a sinusoidal inclined wavy pipe. To succeed this phenomena we assume a sinusoidal pipe consist of wavy surface, whose walls traveling down to its borders and located at an inclined position, moreover titanium dioxide (TiO₂), ferrosoferric oxide (Fe₃O₄) and nichrome (80% Ni and 20% Cr) are considered as nano-particles and unused engine oil is assumed as a base fluid. The arising mathematical equations for thermal and flow ratio with wall slip impact are solved by mathematica. Also, evaluate graphically the thermal and flow behavior of nanofluids for multi values of solid volume fractions (η), rigidity parameter (M₁), stiffness parameter (M₂), viscous damping parameter (M₃), Grashof number (G_r), slip parameter (β) and heat generation parameter (H) also discuss the streamlines for different values of solid volume fraction.     

基于GA_XGBoost模型的大学生科研能力预测问题研究

科学评价大学生科研创新能力对我国科研水平的提高具有重要意义.采用机器学习模型来预测大学生科研能力可以起到良好的效果,提出一种GAXGBoost模型来实现对大学生的科研能力预测.此模型是以Xgboost算法为基础,然后充分利用遗传算法的全局搜索能力自动搜索Xgboost最优超参数,避免了人为经验调参不准确的缺陷,最后采用精英选择策略以此确保每一轮都是最佳的进化结果.通过分析表明,所采用的GAXGBoost模型在大学生科研能力预测的结果中具有很高的精度,将此模型与Logistic Regression、Random Forest、SVM等模型进行对比,GAXGBoost模型的预测精度最高.     

Hitherto-Unexplored Photodynamic Therapy of Ag2S and Enhanced Regulation Based on Polydopamine In Vitro and Vivo

Given their superior penetration depths, photosensitizers with longer absorption wavelengths present broader application prospects in photodynamic therapy (PDT). Herein, Ag₂S quantum dots were discovered, for the first time, to be capable of killing tumor cells through the photodynamic route by near-infrared light irradiation, which means relatively less excitation of the probe compared with traditional photosensitizers absorbing short wavelengths. On modification with polydopamine (PDA), PDA-Ag₂S was obtained, which showed outstanding capacity for inducing reactive oxygen species (increased by 1.69 times). With the addition of PDA, Ag₂S had more opportunities to react with surrounding O₂, which was demonstrated by typical triplet electron spin resonance (ESR) analysis. Furthermore, the PDT effects of Ag₂S and PDA-Ag₂S achieved at longer wavelengths were almost identical to the effects produced at 660 nm, which was proved by studies in vitro. PDA-Ag₂S showed distinctly better therapeutic effects than Ag₂S in experiments in vivo, which further validated the enhanced regulatory effect of PDA. Altogether, a new photosensitizer with longer absorption wavelength was developed by using the hitherto-unexplored photodynamic function of Ag₂S quantum dots, which extended and enhanced the regulatory effect originating from PDA.     

Phase transition in the one-dimensional pair-hopping model with unusual one-electron hopping

By modifying the conventional one-electron hopping behavior, we study effects of an occupation-dependent hopping on the ground state of the half-filled one-dimensional pair-hopping model. At weak coupling, the use of bosonization and renormalization-group analysis techniques helps to derive the phase diagram. Such unusual hopping is shown to drive a spin-gap transition and to introduce a new region where the triplet superconducting instability dominates for positively small pair-hopping interaction.     

A unified theory for brittle and ductile shear mode fracture

A unified theory captures both brittle and ductile fracture. The fracture toughness is proportional to the applied stress squared and the length of the crack. For purely brittle solids, this criterion is equivalent to Griffith's theory. In other cases, it provides a theoretical basis for the Irwin-Orowan formula. For purely ductile solids, the theory makes direct contact with the Bilby-Cottrell-Swinden model. The toughness is highest in ductile materials because the shielding dislocations in the plastic zone provide additional resistance to crack growth. This resistance is the force opposing dislocation motion, and the Peach-Koehler force overcomes it. A dislocation-free zone separates the plastic zone from and the tip of the crack. The dislocation-free zone is finite because molecular forces responsible for the cohesion of the surfaces near the crack tip are not negligible. At the point of crack growth, the length of the dislocation-free zone is constant and the shielding dislocations advance in concert. As in Griffith's theory, the crack is in unstable equilibrium. The theory shows that a dimensionless variable controls the elastoplastic behaviour. A relationship for the size of the dislocation-free zone is derived in terms of the macroscopic and microscopic parameters that govern the fracture.     

桉树杂交种与其亲本的近红外光谱判别

研究桉树控制授粉后目标性状的基因作用方式是探索其基因重组规律的重要内容。常规的数量统计分析精度往往不高,而DNA分析的专业要求高,且费时费力。该研究利用近红外光谱(NIRs)研究不同基因型桉树杂交种、亲本及杂交种与亲本间近红外光谱信息的关系,探索NIRs用于桉树杂交种与其亲本判别的可行性和准确性。以控制授粉的桉树亲本及其杂交F1代材料为对象,每种基因型从各自田间试验分别选取10个单株,采集树冠中上部新鲜健康叶片。用手持式近红外仪Phazir Rx(1624)采集桉树杂交种与其亲本叶片的NIRs信息。每单株选10片完全生理成熟的健康叶片,避开叶脉扫描其正面光谱5次,以50条NIRs信息的均值代表单个叶片的NIRs信息,最终每个基因型获得10条NIRs信息。对原始NIRs采用二阶多项式S.G一阶导数预处理。预处理后的NIRs用于多元统计分析,首先对桉树杂交亲本和子代样本进行主成分分析(PCA),直观展示不同基因型的分类情况。然后运用簇类独立软模式(SIMCA)和偏最小二乘判别分析(PLS-DA)两种有监督的判别模式验证NIRs用于桉树杂交种与其亲本树种的分类判别效果。PCA结果显示,不同的亲本间、杂交种间及杂交种与亲本间样本的主因子得分可以清晰地将各基因型分开。SIMCA模式判别分析中,桉树杂交种样本到亲本PCA模型的样本距离显示,待判别样本能够形成单独的聚类,且能直观反映两者的遗传相似。PLS-DA判别结果显示,桉树杂交亲本的PLS模型能通过预测其杂交子代的响应变量将其与亲本准确分开。结果表明,桉树叶片的NIRs信息可以准确地反映桉树杂交子代遗传信息的传递规律,NIRs判别模型可以准确地将各种基因型予以区分。因此,NIRs信息不仅可用于桉树杂交种和纯种的定性判别,还可以分析桉树基因重组过程中加性遗传效应的大小,从而为桉树遗传基础分析及其育种改良研究提供理论支撑。     

Fluid‐structure coupling of linear elastic model with compressible flow models

Cavitation erosion is caused in solids exposed to strong pressure waves developing in an adjacent fluid field. The knowledge of the transient distribution of stresses in the solid is important to understand the cause of damaging by comparisons with breaking points of the material. The modeling of this problem requires the coupling of the models for the fluid and the solid. For this purpose, we use a strategy based on the solution of coupled Riemann problems that has been originally developed for the coupling of 2 fluids. This concept is exemplified for the coupling of a linear elastic structure with an ideal gas. The coupling procedure relies on the solution of a nonlinear equation. Existence and uniqueness of the solution is proven. The coupling conditions are validated by means of quasi‐1D problems for which an explicit solution can be determined. For a more realistic scenario, a 2D application is considered where in a compressible single fluid, a hot gas bubble at low pressure collapses in a cold gas at high pressure near an adjacent structure.