Inhibition effect of butan-1-ol on the corrosion behavior of austenitic stainless steel (Type 304) in dilute sulfuric acid

The electrochemical behavior of austenitic stainless steel (Type 304) in 3 M sulfuric acid with 3.5% recrystallized sodium chloride at specific concentrations of butan-1-ol was investigated with the aid of potentiodynamic polarization, open circuit measurement and weight loss technique. Butan-1-ol effectively inhibited the steel corrosion with a maximum inhibition efficiency of 78.7% from weight-loss analysis and 80.9% from potentiodynamic polarization test at highest concentration studied. Adsorption of the compound obeyed the Freundlich isotherm. Thermodynamic calculations reveal physiochemical interactions and spontaneous adsorption mechanism. Surface characterizations showed the absence of corrosion products and topographic modifications of the steel. Statistical analysis depicts the overwhelming influence and statistical significance of inhibitor concentration on the inhibition performance.     

Physics-based plasticity model incorporating microstructure changes for severe plastic deformation

During machining processes, materials undergo severe deformations that lead to different behavior than in the case of slow deformation. The microstructure changes, as a consequence, affect the materials properties and therefore influence the functionality of the component. Developing material models capable of capturing such changes is therefore critical to better understand the interaction process–materials. In this paper, we introduce a new physics model associating Mechanical Threshold Stress (MTS) with Dislocation Density (DD) models. The modeling and the experimental results of a series of large strain experiments on polycrystalline copper (OFHC) involving sequences of shear deformation and strain rate (varying from quasi-static to dynamic) are very similar to those observed in processes such as machining. The Kocks–Mecking model, using the mechanical threshold stress as an internal state variable, correlates well with experimental results and strain rate jump experiments. This model was compared to the well-known Johnson–Cook model that showed some shortcomings in capturing the stain jump. The results show a high effect of rate sensitivity of strain hardening at large strains. Coupling the mechanical threshold stress dislocation density (MTS–DD), material models were implemented in the Abaqus/Explicit FE code. The model shows potentialities in predicting an increase in dislocation density and a reduction in cell size. It could ideally be used in the modeling of machining processes.     

Elasticity and stability of shape-shifting structures

As we enter the age of designer matter — where objects can morph and change shape on command — what tools do we need to create shape-shifting structures? At the heart of an elastic deformation is the combination of dilation and distortion or stretching and bending. The competition between the latter can cause elastic instabilities, and over the last fifteen years, these instabilities have provided a multitude of ways to prescribe and control shape change. Buckling, wrinkling, folding, creasing, and snapping have become mechanisms that when harmoniously combined enable mechanical metamaterials, self-folding origami, ultralight and ultrathin kirigami, and structures that appear to grow from one shape to another. In this review, I aim to connect the fundamentals of elastic instabilities to the advanced functionality currently found within mechanical metamaterials.     

Computer-aided design of formulated products

Formulated products represent a particular class of complex chemical products, and their design is typically based on experience and extensive experimentation. Although still at an early stage, and despite that their potential is not fully accessed and not fully used by the industry, computer-aided design (CAD) methods and tools offer many possibilities in the design of formulated products. The CAD methodology based on computerized models enables the formulation chemists to speed up the design process, without completely replacing experiments.In this work, we summarize previous studies in the field and present important elements of the CAD framework, emphasizing estimation methods for key target properties, link to specifications, and finally, some case studies will illustrate how the CAD framework can be used in practice for formulated products.     

La单掺4H-SiC电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法，对未掺杂及La掺杂4H-SiC的电子结构和光学性质进行理论计算。计算结果表明，未掺杂4C-SiC其禁带宽度为2.257 eV。La掺杂后带隙宽度下降为1.1143eV，导带最低点为G点，价带最高点为F点，是P型间接半导体。掺杂La原子在价带的低能区间贡献比较大，而对价带的高能区和导带的贡献比较小。未掺杂4H-SiC在光子能量为6.25 eV时，出现一个介电峰，这是由于价带电子向导带电子跃迁产生。而La掺杂后，出现3个介电峰，分别对应的光子能量为0.47eV、2.67eV、6.21eV，前两个介电峰是由于价带电子向杂质能级跃迁产生，第三个介电峰是由于价带电子向导带电子跃迁产生。La掺杂后4H-SiC变成负介电半导体材料。未掺杂4h-SiC的静态介电常数为2.01，La掺杂的静态常数为12.01。     

Enhanced mechanical properties of unidirectional basalt fiber/epoxy composites using silane-modified Na+-montmorillonite nanoclay

This study explores the effects of 3-glycidoxypropyltrimethoxysilane (3-GPTS) modified Na-montmorillonite (Na-Mt) nanoclay addition on mechanical response of unidirectional basalt fiber (UD-BF)/epoxy composite laminates under tensile, flexural and compressive loadings. Fourier transform infrared (FT-IR), X-ray diffraction (XRD) and simultaneous thermal analysis (STA) data confirmed the reaction mechanism between the silane compound and Mt. It was demonstrated that addition of 5 wt % 3-GPTS/Mt resulted in 28%, 11% and 35% increase in flexural, tensile and compressive strengths. Scanning electron microscopy (SEM) clarified the improvement in the adhesion between the basalt fibers and matrix in the case of Mt-enhanced epoxy specimens. Also, a theoretical route based on a Euler-Bernoulli beam-based approach was employed to estimate the compressive properties of the composites. The results demonstrated good agreement between theoretical and experimental approaches. Totally, the results of the study show that matrix modification is an effective strategy to improve the mechanical behavior of fibrous composites.     

Miscanthus stem fragment – Reinforced polypropylene composites: Development of an optimized preparation procedure at small scale and its validation for differentiating genotypes

The production of ligno-cellulosic biomass-based composites requires the development of new methodologies to evaluate the reinforcement potential of a given biomass, such as miscanthus studied in the work. Miscanthus stems from thirteen genotypes were broken into elongated fragments and mixed with polypropylene composites in an internal mixer. The aim is to find the best protocol able to discriminate miscanthus genotypes for their reinforcement capability. The following process parameters were optimized in order to maximize the reinforcement effect of the stem fragment filler: mixing parameters (mixing time, rotor speed and chamber temperature), temperature, fragment content, size and length distributions and coupling agent. The relationship between the process parameters and the mechanical properties of composites were analyzed to evaluate the influence of genotype on reinforcement performance, showing the robustness of the protocol in effectively discriminating genotypes according to their reinforcing capacity.     

Morphology and properties of super-toughened bio-based poly(lactic acid)/poly(ethylene-co-vinyl acetate) blends by peroxide-induced dynamic vulcanization and interfacial compatibilization

Super-toughened poly(lactic acid) (PLA)/poly(ethylene-co-vinyl acetate) (EVA) blends were prepared via 2,5-dimethyl-2,5-di(tert-butylperoxy)hexane (AD) induced dynamic vulcanization and in situ interfacial compatibilization. The effects of AD on the morphology and properties of PLA/EVA blends were studied using a Brabender torque rheometer, gel content test, scanning electron microscopy (SEM), differential scanning calorimetry (DSC) thermogravimetric analysis (TGA) and mechanical properties test. The torque and gel content demonstrated that EVA and PLA was successfully vulcanized in the presence of free radicals obtained by the decomposition of the 2,5-dimethyl-2,5-di(tert-butylperoxy)hexane (AD). Additionally, the gel content results indicated that, compared with PLA, EVA is more aggressive with free radicals. The SEM revealed that a relatively uniform phase morphology and good interfacial compatibilization were achieved in the dynamically vulcanized PLA/EVA/AD blends. The interfacial reaction and compatibilization between the component polymers resulted in the formation of super-toughened PLA/EVA blended materials.     

CL-20/TNT共晶炸药的分子动力学研究

运用分子动力学(MD)方法,选择凝聚态分子势能优化力场(COMPASS),对六硝基六氮杂异伍兹烷(ε-CL-20)、2,4,6-三硝基甲苯(TNT)晶体及其等摩尔比的CL-20/TNT混合炸药和共晶炸药进行不同温度下恒定粒子数等压等温(NPT)系综模拟研究.结果表明,CL-20/TNT共晶的内聚能密度(CED)和结合能随温度的升高逐渐减小;共晶的CED比混合炸药的大,结合能是混合炸药的2倍多,预示其稳定性明显增强.对相关函数和局部放大结构显示共晶中组分分子间作用主要来自TNT中H和CL-20中O以及CL-20中H和TNT中O之间形成的氢键.通过波动法求得的弹性力学性能结果表明,CL-20/TNT共晶的拉伸模量(E)、体积模量(K)和剪切模量(G)介于ε-CL-20和TNT晶体之间,且随温度的升高而下降,符合一般预期;但共晶炸药的柯西压(C12-C44,Cij弹性系数)、K/G和泊松比(ν)均比其组分炸药ε-CL-20和TNT高得多,预示该共晶具有异常高的延展性和弹性伸长,主要是二组分呈层状交替排列且之间存在较强相互作用所致.     

Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes

Popgraphene (PopG) is a new 2D planar carbon allotrope which is composed of 5–8–5 carbon rings. PopG is intrinsically metallic and possesses excellent thermal and mechanical stability. In this work, we report a detailed study of the thermal effects on the mechanical properties of PopG membranes using fully-atomistic reactive (ReaxFF) molecular dynamics simulations. Our results showed that PopG presents very distinct fracture mechanisms depending on the temperature and direction of the applied stretching. The main fracture dynamics trends are temperature independent and exhibit an abrupt rupture followed by fast crack propagation. The reason for this anisotropy is due to the fact that y-direction stretching leads to a deformation in the shape of the rings that cause the breaking of bonds in the pentagon-octagon and pentagon-pentagon ring connections, which is not observed for the x-direction. PopG is less stiff than graphene membranes, but the Young's modulus value is only 15 % smaller.