雾化辅助化学气相沉积法氧化镓薄膜生长研究

采用自主设计搭建的雾化辅助化学气相沉积系统设备,开展了Ga₂O₃薄膜制备及其特性研究工作。通过X射线衍射研究了沉积温度、系统沉积压差对Ga₂O₃薄膜结晶质量的影响。结果表明,Ga₂O₃在425~650 ℃温度区间存在物相转换关系。随着沉积温度从425 ℃升高至650 ℃,薄膜结晶分别由非晶态、纯α-Ga₂O₃结晶状态向α-Ga₂O₃、β-Ga₂O₃两相混合结晶状态改变。通过原子力显微镜表征探究了生长温度对Ga₂O₃薄膜表面形貌的影响,从475 ℃升高至650 ℃时,薄膜表面粗糙度由26.8 nm下降至24.8 nm。同时,高分辨X射线衍射仪测试表明475 ℃、5 Pa压差条件下的α-Ga₂O₃薄膜样品半峰全宽仅为190.8″,为高度结晶态的单晶α-Ga₂O₃薄膜材料。     

Self-emulsification in chemical and pharmaceutical technologies

The interest in the low energy self-emulsification techniques has exploded in the recent years, driven by three main trends: by the transition to “greener” technologies in both its aspects—less energy consumption and replacement of the petrochemicals by natural ingredients; by the costly and maintenance demanding equipment for nanoemulsification; and by the quest for efficient and robust self-emulsifying formulations for oral drug delivery. Here, we first present a brief overview of the main known low-energy methods for nanoemulsion formation, focusing on their mechanistic understanding and discussing some recent advances in their development and applications. Next, we review three conceptually new approaches for self-emulsification in chemical technologies, discovered in the last several years. The colloidal features and the specific requirements of the self-emulsifying drug-delivery systems (SEDDS) are also discussed briefly. Finally, we summarize the current trends and the main challenges in this vivid research area.     

Evolution of electrical conductivity and semiconductor to metal transition of iron oxides at extreme conditions

Iron oxides are widely found as ores in Earth's crust and are also important constituents of its interiors. Their polymorphism, composition changes, and electronic structures play essential roles in controlling the structure and geodynamic properties of the solid Earth. While all-natural occurring iron oxides are semiconductors or insulators at ambient pressure, they start to metalize under pressure. Here in this work, we review the electronic conductivity and metallization of iron oxides under high-pressure conditions found in Earth's lower mantle. We summarize that the metallization of iron oxides is generally controlled by the pressure-induced bandgap closure near the Fermi level. After metallization, they possess much higher electrical and thermal conductivity, which will facilitate the thermal convection, support a more stable and thicker D^{$\prime\prime$} layer, and formulate Earth's magnetic field, all of which will constrain the large-scale dynamos of the mantle and core.     

新型功能碳材料的高压截获

高性能功能材料在诸多领域具有广泛的应用前景,是人们一直关注的研究热点。高压可以有效地改变物质的原子间距和成键方式,是获得新型功能材料的重要途径。在碳材料的高压研究中,许多有趣的功能碳材料,如光学透明碳、高强度弹性碳和超硬非晶碳等,已经通过不同的碳前驱体合成。本文简要介绍了作者近年来在低维碳基纳米复合材料高压研究中取得的进展,基于设计的不同低维碳前驱体,高压下截获了具有超硬特性、新型压致共价聚合及发光增强的碳材料。     

货运动车组装载门凹陷对隧道内会车压力波的影响

随着我国技术经济水平的提高，电子商务产业快速发展，货运动车组应运而生。采用有限体积方法和重叠网格方法，以及SST k-ω高雷诺数湍流模型，数值模拟研究时速350 km的货运动车组在隧道内交会的压力波，探究货运动车组车体结构即装载门凹陷对隧道内交会压力波的影响。实车试验结果验证了本文数值模拟方法的准确性。研究结果表明，凹陷的装载门使平直车身处的最大正压值增大约20%~30%，且有无凹陷的装载门中心最大正压值的差异百分比维持在35%~80%，最大负压值差异百分比在20%~25%。     

Pressure controllable phase transition in MoTe2 by the interlayer band occupancy

High pressure can effectively control the phase transition of MoTe₂ in experiment, but the mechanism is still unclear. In this work, we show by first-principles calculations that the phase transition is suppressed and $1T^{\prime }$ phase becomes more stable under high pressure, which originates from the pressure-induced change of the interlayer band occupancies near the Fermi energy. Specifically, the interlayer states of $1T^{\prime }$ phase tend to be fully occupied under high pressure, while they keep partially occupied for the $T_d$ phase. The increase of the band occupancies makes the $1T^{\prime }$ phase more favorable in energy and prevents the structure changing from $1T^{\prime }$ to $T_d$ phase. Moreover, we also analyze the superconductivity under high pressure based on BCS theory by calculating the density of states and phonon spectra. Our results may shed some light on understanding the relationship between the interlayer band occupancy and crystal stability of MoTe₂ under high pressures.     

On weak–strong uniqueness for the compressible Navier–Stokes system with non-monotone pressure law

We show the weak–strong uniqueness property for the compressible Navier–Stokes system with general non-monotone pressure law. A weak solution coincides with the strong solution emanating from the same initial data as long as the latter solution exists.     

Feature vector clustering molecular pairs in computer simulations

A clustering framework is introduced to analyze the microscopic structural organization of molecular pairs in liquids and solutions. A molecular pair is represented by a representative vector (RV). To obtain RV, intermolecular atom distances in the pair are extracted from simulation trajectory as components of the key feature vector (KFV). A specific scheme is then suggested to transform KFV to RV by removing the influence of permutational molecular symmetry on the KFV as the predicted clusters should be independent of possible permutations of identical atoms in the pair. After RVs of pairs are obtained, a clustering analysis technique is finally used to classify all the RVs of molecular pairs into the clusters. The framework is applied to analyze trajectory from molecular dynamics simulations of an ionic liquid (trihexyltetradecylphosphonium bis(oxalato)borate ([P_6,6,6,14][BOB])). The molecular pairs are successfully categorized into physically meaningful clusters, and their effectiveness is evaluated by computing the product moment correlation coefficient (PMCC). (Willett, Winterman, and Bawden, J. Chem. Inf. Comput. Sci. 1986, 26, 109–118; Downs, Willett, and Fisanick, J. Chem. Inf. Comput. Sci. 1994, 34, 1094–1102) It is observed that representative configurations of two clusters are related to two energy local minimum structures optimized by density functional theory (DFT) calculation, respectively. Several widely used clustering analysis techniques of both nonhierarchical (k-means) and hierarchical clustering algorithms are also evaluated and compared with each other. The proposed KFV technique efficiently reveals local molecular pair structures in the simulated complex liquid. It is a method, which is highly useful for liquids and solutions in particular with strong intermolecular interactions. © 2019 Wiley Periodicals, Inc.     

Anisotropy Effects and Observational Data on the Constraints of Evolution Dark Energy Models

We investigate cosmological dark energy models where the accelerated expansion of the universe is driven by a field with an anisotropic universe. The constraints on the parameters are obtained by maximum likelihood analysis using observational of 194 Type Ia supernovae(SNIa) and the most recent joint light-curve analysis(JLA) sample. In particular we reconstruct the dark energy equation of state parameter w(z) and the deceleration parameter q(z). We find that the best fit dynamical w(z) obtained from the 194 SNIa dataset does not cross the phantom divide line w(z) =-1 and remains above and close to w(z)≈-0.92 line for the whole redshift range 0 ≤ z ≤ 1.75 showing no evidence for phantom behavior. By applying the anisotropy effect on the ΛCDM model, the joint analysis indicates that ?_(σ0)= 0.0163 ± 0.03,with 194 SNIa, ?_(σ0)=-0.0032 ± 0.032 with 238 the SiFTO sample of JLA and ?_(σ0)= 0.011 ± 0.0117 with 1048 the SALT2 sample of Pantheon at 1σ′confidence interval. The analysis shows that by considering the anisotropy, it leads to more best fit parameters in all models with JLA SNe datasets. Furthermore, we use two statistical tests such as the usual χ_(min)~2/dof and p-test to compare two dark energy models with ΛCDM model. Finally we show that the presence of anisotropy is confirmed in mentioned models via SNIa dataset.