Effect of temperature on the interactions between cellulose and lignin via molecular dynamics simulations

Cellulose - Heating is essential in various biomass pre-treatments and thermal conversion processes. It is of practical significance to study the characteristics of cellulose-lignin and...     

化学类拔尖学生培养与高校青年教师成长协同发展实践*

在高等教育大众化的背景下,通过教学改革培养高素质的拔尖人才已显得非常重要。介绍一种以新入职的青年教师为实施主体的“理论课助教+实验课教学+科研训练”相结合的教学形式。通过连续、跟踪式的教学,不但可以选拔、培养出拔尖的化学类本科生,而且能够促进新入职的青年教师快速成长进步,起到“教学相长”的作用。     

Investigation of Thermal Gradient Mechanical Fatigue Test Methods for Nickel-based Superalloys

Experimental Mechanics - Temperature gradients significantly affect the material fatigue process. A reliable and robust test procedure is needed for quantifying the effects of temperature gradients...     

Investigation of Relationships between Grain Structure and Inhomogeneous Deformation by Means of Laboratory-Based Multimodal X-Ray Tomography: Strain Accuracy Analysis

Experimental Mechanics - The internal strain distribution developing during plastic deformation is important for understanding the mechanical properties of polycrystalline materials. Such...     

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.     

Understanding the solubility and crystallization of molybdenum in high-sodium borosilicate glasses: effect of lanthanum oxide

Journal of Radioanalytical and Nuclear Chemistry - The simplified 8-oxide system (SiO2-B2O3-Na2O-Al2O3-CaO-TiO2-MoO3-La2O3) has been prepared under two types of cooling methods, and analyzed with...     

Anti-fibrosis attributes: UHPLC-MS/MS-based pharmacokinetics profiling of a novel autotaxin inhibitor with excellent in vivo efficacy in rat

3,4-Difluorobenzyl(1-ethyl-5-(4-((4-hydroxypiperidin-1-yl)-methyl)thiazol-2-yl)-1H-indol-3-yl)carbamate (NAI59), a small molecule with outstanding therapeutic effectiveness to anti-pulmonary fibrosis, was developed as an autotaxin inhibitor candidate compound. To evaluate the pharmacokinetics and plasma protein binding of NAI59, a UPLC–MS/MS method was developed to quantify NAI59 in plasma and phosphate-buffered saline. The calibration curve linearity ranged from 9.95 to 1990.00 ng/mL in plasma. The accuracy was −6.8 to 5.9%, and the intra- and inter-day precision was within 15%. The matrix effect and recovery, as well as dilution integrity, were within the criteria. The chromatographic and mass spectrometric conditions were also feasible to determine phosphate-buffered saline samples, and it has been proved that this method exhibits good precision and accuracy in the range of 9.95–497.50 ng/mL in phosphate-buffered saline. This study is the first to determine the pharmacokinetics, absolute bioavailability, and plasma protein binding of NAI59 in rats using this established method. Therefore, the pharmacokinetic profiles of NAI59 showed a dose-dependent relationship after oral administration, and the absolute bioavailability in rats was 6.3%. In addition, the results of protein binding showed that the combining capacity of NAI59 with plasma protein attained 90% and increased with the increase in drug concentration.     

A New Quassinoid from Brucea javanica

Chemistry of Natural Compounds - A new quassinoid, dehydrobruceantinol B (1), was isolated from the seeds of Brucea javanica, together with two known compounds, bruceantinol (2) and bruceine A (3)....     

CCSD(T) study on the structures and chemical bonds of AnO molecules (An = Bk–Lr)

The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses.     

Optimal parameter selection for constraint-following control for mechanical systems based on Stackelberg game

Nonlinear Dynamics - This paper proposes an optimal parameter design of control scheme for mechanical systems by adopting the Stackelberg game theory. The goal of the control is to drive the...