Negative thermal expansion in NbF_3 and NbOF_2:A comparative theoretical study

Thermal expansion control is always an obstructive factor and challenging in high precision engineering field. Here,the negative thermal expansion of Nb F_3 and Nb OF_2 was predicted by first-principles calculation with density functional theory and the quasi-harmonic approximation(QHA). We studied the total charge density, thermal vibration, and lattice dynamic to investigate the thermal expansion mechanism. We found that the presence of O induced the relatively strong covalent bond in Nb OF_2, thus weakening the transverse vibration of F and O in Nb OF_2, compared with the case of Nb F_3.In this study, we proposed a way to tailor negative thermal expansion of metal fluorides by introducing the oxygen atoms.The present work not only predicts two NTE compounds, but also provides an insight on thermal expansion control by designing chemical bond type.     

Enhanced oral bioavailability through nanotechnology in Saudi Arabia: A meta-analysis

Oral administration represents the most suitable mean among different means of administering drugs because it ensures high compliance by patients. Nevertheless, the lacking aqueoussolubility, as well as, inadequate metabolic/enzymatic stability of medicines are leading obstacles to successful drug administration by oral route. Among different systems, drug administration systems based on nanotechnology have the potential to surmount the problems associated with oral drug administration. Drug delivery systems based on nanotechnology offer an alternative to deliver antihypertensive agents with enhanced therapeutic effect and bioavailability. In this study, meta-analysis was utilized in combining data relating to oral bioavailability (area under plasma concentration time curve, AUC) enhancement through nanotechnology from multiple studies. Twenty-one studies of the total 37articles included in this study were from the kingdom of Saudi Arabia and were included in a specific meta-analysis. From the analysis conducted, the overall enhancement power of the nanotechnology based formulations on drug bioavailability was found to be 7.94% (95 %CI [5.809, 10.064]). Haven utilized comprehensive and recent data of the confirmed the enhancement of bioavailability using nanotechnology which for this study was grouped into five: solid lipid nanoparticles; polymer based nanoparticles; SNEEDS/Nanoemulsion; liposomes/proliposomes and; nanostructured lipid carriers. Furthermore, the meta-analysis, provided evidence of insignificant differences between APG Bio-SNEDDS and its free drug suspension (Apeginin, APG), though with relative bioavailabiilty of 1.91. Notwithstanding most of the treatment showed a substantial relative bioavailability.     

超声共振法测定圆柱体材料弹性常数的影响因素分析

为明确超声共振频谱分析法(RUS)测定圆柱体试样弹性常数的影响因素, 由此针对各向同性圆柱体开展实验, 观察圆柱体试样测量结果的分散性和稳定性, 且主要研究横纵比和有效模态数量对测量结果的影响, 并与拉伸试验的结果进行比较. 以测量结果标准差、变异系数和95%置信度下均值的区间估计3个指标来衡量结果的稳定性和分散性, 且从模态简并角度对实验结果进行分析. 最终结果表明, 当超声共振频谱分析法的有效模态数量在17左右、试样横纵比接近1时, 测量结果的稳定性和分散性较小.     

New measurements and reanalysis of 14N elastic scattering on 10B target

The angular distributions of elastic scattering of ¹⁴N ions on ¹⁰B targets have been measured at incident beam energies of 21.0 and 24.5 MeV. Angular distributions at higher energies 38–94.0 MeV (previously measured) were also included in the analysis. All data were analyzed within the framework of the optical model and the distorted waves Born approximation method. The observed rise in cross sections at large angles was interpreted as a possible contribution of the α-cluster exchange mechanism. Spectroscopic amplitudes SA₂ and SA₄ for the configuration ¹⁴N→ ¹⁰B +α were extracted. Their average values are 0.58±0.10 and 0.81±0.12 for SA₂ and SA₄, respectively, suggesting that the exchange mechanism is a major component of the elastic scattering for this system. The energy dependence of the depths for the real and imaginary potentials was found.     

Investigation on Three-Dimensional Solubility Parameters for Explanation and Prediction of Swelling Degree of Polydimethylsiloxane Pervaporation Membranes

Using polydimethylsiloxane (PDMS) as a basic matrix to prepare ethanol and butanol permselective pervaporation membranes is a vibrant field. Many studies have verified that the three-dimensional Hansen solubility parameters (HSP) theory offers a valid explanation for the swelling performance of ethanol and butanol in PDMS. Five parameters (δ_D, δ_P, δ_H, δ_t, and R_a) are defined in HSP theory which can be individually used to explain the interaction strength between a solvent and a polymer. However, for the above five parameters, which one is the most effective parameter for deciding the swelling degree still needs to be determined. In this study, a commonly used hydroxy-terminated PDMS precursor was adopted to prepare the PDMS network. The HSP of the chosen PDMS precursor was measured by an advanced “solubility-rating” method. The special software package HSPiP (4.1.03), purchased from the HSPiP team, was used to process the “solubility-rating” results. The equilibrium swelling degree (Q value) of the PDMS network in water, ethanol, butanol, and toluene was measured and the relationships between the five HSP parameters of the solvents and the logarithmic equilibrium swelling degree, log(Q), were discussed. It was found that the measured polar parameter, δ_P, of PDMS was 0.12 MPa^0.5. The measured hydrogen bonding parameter, δ_H, was larger than δ_P, attaining a value of 8.6 MPa^0.5, because the hydroxy groups directly contributed to the hydrogen bonding solubility parameter, δ_H. With respect to the relationships between log(Q) and δ_D, δ_P, δ_H, δ_t, and R_a, linear relationships existed after plotting log(Q) vs. δ_P and log(Q) vs. δ_H. The linear relation degree of the fitted lines was 0.995 and 0.989, respectively. Their standard deviations were 0.149 and 0.232, respectively. Therefore, a better linear relationship existed between log(Q) and δ_P than the other solubility parameters. This indicated that the polar interaction was the main effect for deciding the swelling degree of the PDMS network in water and alcohol systems.     

Applicability of ~9Be global optical potential to reactions of ~(7,10,11,12)Be

Elastic scattering angular distributions and total reaction cross-sections of ~(7,10,11,12)Be projectiles are predicted by the systematic ~9 Be global phenomenological optical model potential for target mass numbers ranging from24 to 209. These predictions provide a detailed analysis by their comparison with the available experimental data.Furthermore, these elastic scattering observables are also predicted for some targets out of the mass number range.The results are in reasonable agreement with the existing experimental data, and they are presented in this study.     

工矿业城市区域水质参数高光谱定量反演

工矿业城市区域易受工业活动、矿产开采影响，使其水环境遭受不同程度的破坏，以至于水体污染问题突出。当前常规水质监测主要采用“以点代面”的工作方式进行野外采样及其室内化验分析，然而环境复杂多变，空间差异大，导致调查点代表性受限，整体精度不高，效率低下，更难以实现区域性动态监测。以因矿兴市的矿业重镇湖北黄石大冶市为研究区，同步开展无人机高光谱航飞、地面光谱测量和水体样品采集测试，分别获得具有49个波段的高光谱影像数据和光谱分辨率为1 nm的水体光谱曲线，其中影像数据波谱范围为505~890 nm，光谱分辨率为7.78 nm，空间分辨率为30 cm。对获取的高光谱影像和光谱数据剔除异常值、光谱定标、辐射校正等预处理后，对比分析研究区内水体的不同光谱吸收、反射及光谱曲线形态特征信息，从而提取出高光谱影像和测量光谱的反射光谱曲线形态特征、去包络线后光谱曲线形态特征、三阶求导后光谱曲线形态特征和光谱四值编码共四大类25个光谱特征。采用皮尔森相关系数分析样品水质参数与光谱特征之间的相关性，以此筛选出存在显著相关的水质参数与光谱特征。在此基础上，采用逐步回归分析方法筛选出最大反射率及其波长位置、对称度、光谱编码Ⅲ、三阶导最大及最小值等光谱特征作为模型变量，构建出水质参数的多元线性反演模型，并对模型进行F检验和t检验。将检验后的反演模型推广运用于研究区内高光谱影像，获得尾矿库、河流、湖泊等典型区域的水质参数反演结果，从而实现“由点到面”水质参数信息的快速获取。结果显示水质参数pH、硬度（Ca2++Mg2+）、钾与氯离子比值（K+/Cl-）、镁与碱度比值[Mg2+/(HCO3-+CO2-₃)]的反演精度较高，其pH的判定系数R2最小为0.669，镁与碱度比值的判定系数R2最大为0.895，相对均方根误差均小于28%；而总溶解固体（TDS）反演精度较低，其判定系数R2仅为0.463，相对均方根误差达36.762%。提出了一种基于光谱曲线形态特征的高光谱遥感水质参数定量反演模型方法，实现了pH值、硬度、镁离子与碱度之比等水质参数的高光谱定量反演，为区域水环境动态监测提供了新方法。     

Effect of monovalent ion binding on molecular dynamics of the S100-family calcium-binding protein calbindin D9k

Calbindin D_9k is a member of the S100 subfamily of EF-hand calcium binding proteins, and has served as an important model system for biophysical studies. The fast timescale dynamics of the calcium-free (apo) state is characterized using molecular dynamics simulations. Order parameters for the backbone NH bond vectors are determined from the simulations and compared with experimentally derived values, with a focus on the dynamics of calcium-binding site I. There is a significant discrepancy between simulated and experimental order parameters for site I residues in the case of no ion bound in site I. However, it was found in the simulations that a Na⁺ ion can bind in site I, and the resulting order parameters determined from the simulations are in excellent agreement with experiment. Comparisons are made to X-ray structures of other S100 family members in which Na⁺ ions were observed or suggested to be bound in site I. © 2019 Wiley Periodicals, Inc.