Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Mathematical law of size effect on the flexural property of ceramics

Brittle materials generally exhibit size effects, and the mechanical properties of these materials degrade significantly with an increase in size. However, the mathematical law governing the attenuation degree of mechanical properties with the increase in size is still unknown. In this study, maximum loads of differently sized ceramic test strips were subjected to three point bending tests under two working conditions of equal spans and span amplifications, respectively. Subsequently, the theoretical maximum loads of materials were calculated using the finite element method (FEM). By calculating the difference between the calculated values and the actual maximum loads, the attenuation of mechanical properties of ceramic samples were observed. The results show that the theoretical mechanical properties and the performance attenuation caused by the size effect tend to increase according to the following equation: y=ax³+bx²+cx+d. Therefore, mechanical properties and performance attenuation of any sample exhibiting a size within the experimental range can be predicted by a mathematical law, which was obtained through mechanical tests results of four samples with different sizes. The obtained mathematical law holds great significance for predicting the mechanical properties of materials under size effects.     

Piezoelectric properties and microstructure of ceramicrete-based piezoelectric composites

Inorganic piezoelectric ceramic composite is the potential sensing element for long-term structural health monitoring due to its excellent durability and compatibility. In this study, a Ceramicrete-based piezoelectric composite is proposed preliminarily, in which the magnesium potassium phosphate cement is used as the matrix and the lead zirconate titanate particle is utilized as the functional phase. Piezoelectric properties test and microstructure analysis are performed to evaluate the testing samples. Results show that the piezoelectric performance of the composite increase with the increase of piezoelectric ceramic particle size. The value of the piezoelectric strain factor (d₃₃) can reach 83.8 pC/N, while the corresponding piezoelectric voltage factor (g₃₃) is 50.1 × 10^-3 V•m/N at the 50th day after polarization. Microstructure analysis illustrates that the interfacial transition zone (ITZ) between the matrix and the particles is dense. Moreover, the influence of aging on the composite is attributed to the continuous hydration after polarization. It indicates that the composites have a higher piezoelectric performance, which can be regarded as a promising sensing element material.     

Salt-assisted solution combustion synthesis of NiFe2O4: Effect of salt type

The effects of three types of salt including NaF, KCl, and NaCl on the properties of NiFe₂O₄ nanoparticles using salt-assisted solution combustion synthesis (SSCS) have been investigated. The synthesized powders were evaluated by SEM, TEM, FTIR, XRD, and VSM analysis. Also, the specific surface area (SSA), as well as size distribution and volume of the porosities of NiFe₂O₄ powders were determined by the BET apparatus. The visual observations showed that the intensity and time of combustion synthesis of nanoparticles have been severely influenced by the type of salt. The highest crystallinity was observed in the synthesized powder using NaCl. The SSA has also been correlated completely to the type of salt. The quantities of SSA was achieved about 91.62, 64.88, and 47.22 m²g^-1 for the powders synthesized by KCl, NaCl, and NaF respectively. Although the magnetic hysteresis loops showed the soft ferromagnetic behavior of the NiFe₂O₄ nanoparticles in all conditions, KCl salt could produce the particles with the least coercivity and remanent magnetization. Based on the present study, the salt type is a key parameter in the SSCS process for the preparation of spinel ferrites. Thermodynamic evaluation also showed that the melting point and heat capacity are important parameters for the proper selection of the salt.     

5A06-O aluminium–magnesium alloy sheet warm hydroforming and optimization of process parameters

The uniaxial tensile test of the 5A06-O aluminium–magnesium (Al–Mg) alloy sheet was performed in the temperature range of 20–300 °C to obtain the true stress–true strain curves at different temperatures and strain rates. The constitutive model of 5A06-O Al–Mg alloy sheet with the temperature range from 150 to 300°C was established. Based on the test results, a unique finite element simulation platform for warm hydroforming of 5A06-O Al–Mg alloy was set up using the general finite element software MSC.Marc to simulate warm hydroforming of classic specimen, and a coupled thermo-mechanical finite element model for warm hydroforming of cylindrical cup was built up. Combined with the experiment, the influence of the temperature field distribution and loading conditions on the sheet formability was studied. The results show that the non-isothermal temperature distribution conditions can significantly improve the forming performance of the material. As the temperature increases, the impact of the punching speed on the forming becomes particularly obvious; the optimal values of the fluid pressure and blank holder force required for forming are reduced.     

High-surface-area mesoporous silica-yttria-zirconia ceramic materials prepared by coprecipitation method ― the role of silicon

A high surface area is one of desired properties for yttria-zirconia (Y₂O₃–ZrO₂) ceramic materials given their catalytic applications. The objective of this study is to develop high-surface-area Y₂O₃–ZrO₂ materials by silicon (Si) modification and investigate the role of Si. Si-modified yttrium-zirconium hydroxides were prepared via a one-step precipitation process and calcined at 800 or 950 °C to form Si-modified Y₂O₃–ZrO₂ (denoted as SiO₂–Y₂O₃–ZrO₂) materials containing 0-20 wt% Si as SiO₂. These hydroxides or materials were characterized by ²⁹Si NMR, XPS, TG-DSC, XRD, UV Raman, TEM, and N₂ physisorption measurements. Si species uniformly distributed in the hydroxides tended to be enriched on the material surface at high temperatures. These Si species dominated by the silicates blocked the migration of Y and Zr atoms, which resisted the crystallite growth of Y₂O₃–ZrO₂ components and reduced their crystallite size. Therefore, the SiO₂–Y₂O₃–ZrO₂ possessed a surface area of 59-112 m²/g after calcination at 950 °C for 9 h, which was significantly higher than that of the Y₂O₃–ZrO₂ (23 m²/g). This study may stimulate ideas for developing high-surface-area crystalline ceramic materials calcined at high temperatures.     

增材制造技术在超高膨胀封隔器中的应用

石油和天然气行业不断关注增材制造技术在航空航天和汽车行业的应用发展。研发了利用增材制造技术的超高膨胀封隔器,该封隔器的支承环系统由增材制造。增材制造设计大幅减少了支承系统的构件数量,同时显著提高了膨胀能力和额定压力。密封元件系统与增材制造支承环安装在一起,提供了极端膨胀比、零挤压间隙和对不规则孔的良好适应性。分析和测试结果表明:直径膨胀比高达111%,与常规封隔器相比,提高50%以上; 至少涵盖5种线重的套管(外径相同); 在148.89 ℃的温度下,密封元件能够保持压力68.95 MPa。介绍了增材制造技术、增材制造支承环概念、增材制造材料力学性能、密封元件系统优化和测试情况,以期给我国的完井作业提供借鉴。     

喷油方式对斜齿轮齿面温度的影响

为探讨喷油方式对齿面温度的影响，以斜齿轮为研究对象，通过CFD仿真和试验研究不同喷油方式对斜齿轮齿面温度的影响。针对斜齿轮喷油润滑过程的特点，分析其齿面摩擦生热量，简化轮齿喷油润滑计算模型，并基于CFX进行齿面对流换热仿真研究，得到了不同喷油方式下的齿面温度；基于功率开放式斜齿轮试验平台，对不同喷油方式下的齿面温度进行了试验测量，与仿真计算结果进行对比分析。结果表明：在高速重载斜齿轮传动系统中，啮出侧喷油润滑的方式比啮入侧喷油润滑方式的冷却降温效果要好。     

Eight-node conforming straight-side quadrilateral element with high-order completeness (QH8-C1)

A new eight-node conforming quadrilateral element with high-order completeness, denoted as QH8-C1, is proposed in this article. First, expressions for the interpolation displacement function satisfying the requirements for high-order completeness in the global coordinate system are constructed. Second, the displacement function expression in global coordinates is transformed into isoparametric coordinates, and the relationships between the two series of coefficients for the two kinds of displacement function expressions are found. Third, the displacement function expression is modified to satisfy the requirements of nodal freedom and interelement boundary continuity. The key to the new element construction is the derivation of the linear relationship expressions among 12 coefficients of element displacement interpolation polynomials in the global and isoparametric coordinate systems. As a result, the relationship between quadratic completeness and interelement continuity is explicitly given, and a proof of the completeness and the continuity was conducted to theoretically guarantee the validity of the derivation results. Furthermore, in order to verify the correctness of the theoretical work, nine numerical examples were performed. The computation results from these examples demonstrate that QH8-C1 exhibited excellent performance, including high simulation accuracy, fast convergence, insensitivity to mesh distortion, and monotonic convergence.