Effects of aluminum diffusion on the adhesive behavior of the Ni(111)/Cr2O3(0001) interface: First principle study

AbstractDensity functional theory was employed to investigate the structure and properties of Ni/Cr2O3 and Ni/Al2O3/Cr2O3. The O-terminated Ni(111)/Cr2O3(0001) interface was firstly found to be the most stable configuration. Based on this construction, the effects of the Al diffusion at the Ni/Cr2O3 interface were further studied. The results of total energies indicate that Al atoms originating from Ni slab prefer to diffuse into Cr2O3 slab through the interface, resulting in the formation of alumina at the Ni/Cr2O3 interface. Due to the presence of Al atoms, there was an amazing increase in the work of adhesion, whereas the Ni/Al2O3/Cr2O3 interface showed the strongest stability. Moreover, this calculated work well agrees with the reported experimental results

Catecholamine up-regulates MMP-7 expression by activating AP-1 and STAT3 in gastric cancer

<p>Abstract</p> <p>Background</p> <p>Stress, anxiety and depression can cause complex physiological and neuroendocrine changes, resulting in increased level of stress related hormone catecholamine, which may constitute a primary mechanism by which physiological factors impact gene expression in tumors. In the present study, we investigated the effects of catecholamine stimulation on MMP-7 expression in gastric cancer cells and elucidated the molecular mechanisms of the up-regulation of MMP-7 level by catecholamine through an adrenergic signaling pathway.</p> <p>Results</p> <p>Increased MMP-7 expression was identified at both mRNA and protein levels in the gastric cancer cells in response to isoproterenol stimulation. β2-AR antigonist effectively abrogated isoproterenol-induced MMP-7 expression. The activation of STAT3 and AP-1 was prominently induced by isoproterenol stimulation and AP-1 displayed a greater efficacy than STAT3 in isoproterenol-induced MMP-7 expression. Mutagenesis of three STAT3 binding sites in MMP-7 promoter failed to repress the transactivation of MMP-7 promoter and silencing STAT3 expression was not effective in preventing isoproterenol-induced MMP-7 expression. However, isoproterenol-induced MMP-7 promoter activities were completely disappeared when the AP-1 site was mutated. STAT3 and c-Jun could physically interact and bind to the AP-1 site, implicating that the interplay of both transcriptional factors on the AP-1 site is responsible for isoproterenol-stimulated MMP-7 expression in gastric cancer cells. The expression of MMP-7 in gastric cancer tissues was found to be at the site where β2-AR was overexpressed and the levels of MMP-7 and β2-AR were the highest in the metastatic locus of gastric cancer.</p> <p>Conclusions</p> <p>Up-regulation of MMP-7 expression through β2-AR-mediated signaling pathway is involved in invasion and metastasis of gastric cancer.</p

Epoxidized isosorbide-based esters with long alkyl chains as efficient and enhanced thermal stability and migration resistance PVC plasticizers

The development of a bio-based plasticizer with good plasticizing performance, migration resistance, and thermal stability for polyvinyl chloride (PVC) is still a notable challenge due to the trade-off between molecular weight and compatibility. Herein, epoxidized isosorbide-based esters featuring multiple epoxy groups were prepared via the esterification of isosorbide with various aliphatic acids with C-18 alkyl chains (oleic acid, linoleic acid, and linolenic acid) followed by epoxidation. The resulting epoxidized isosorbide-based esters were utilized as PVC resin plasticizers, and the overall performance of these plasticized PVC specimens was investigated in detail. Moreover, the esterification reaction was optimized and 1-propylsulfonic-3-methylimidazolium hydrogensulfate ionic liquid was selected as the catalyst. After the reaction was complete, the ionic liquid and product were in separate phases, enabling facile catalyst recycling in a simple, convenient, and environmentally friendly process. The most superior plasticizing effect was achieved by epoxidized isosorbide linolenate (EGLA-ISB). In comparison to the PVC samples plasticized with dioctyl terephthalate (DOTP), those plasticized with EGLA-ISB demonstrated a 15-fold increase in thermal stability during isothermal testing (a PVC/50EGLA-ISB film had a low weight loss of approximately 1.5% after heating at 200 °C for 120 min). Furthermore, the initial thermal decomposition temperature of the PVC plasticized by EGLA-ISB increased by almost 40 °C (up to 306.9 °C) compared to pure PVC, and a higher elongation at break (387%) was also observed. The excellent performance of the PVC plasticized by EGLA-ISB was attributed to the C-18 alkyl chains and multiple epoxy groups of EGLA-ISB, which improved its PVC compatibility, enhanced the thermal stability of the PVC

First-Principles Study on the Structural Stability and Segregation Behavior of γ-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni)

This study investigated the structural stability and electrochemical properties of alloying additives M (M = Mn, V, Ti, Mo, or Ni) at the γ-Fe(111)/Cr2N(0001) interface by the first-principles method. Results indicated that V and Ti were easily segregated at the γ-Fe(111)/Cr2N(0001) interface and enhanced interfacial adhesive strength. By contrast, Ni and Mo were difficult to segregate at the γ-Fe(111)/Cr2N(0001) interface. Moreover, the results of the work function demonstrated that alloying additives Mn reduced local electrochemical corrosion behavior of the γ-Fe(111)/Cr2N(0001) interface by cutting down Volta potential difference (VPD) between clean γ-Fe(111) and Cr2N(0001), while alloying additives V, Ti, Mo, and Ni at the γ-Fe(111)/Cr2N(0001) interface magnified VPD between clean γ-Fe(111) and Cr2N(0001), which were low-potential sites that usually serve as local attack initiation points

Probing interface manipulation of metal-graphene composites via doping and vacancy engineering towards excellent mechanical strengths

Owing to the unique merits benefited from the two-dimensional (2D) geometry, graphene has been often chosen as an attractive strength enhancer during the design of metal-graphene structural composites. In spite of the improved mechanical properties with the assistance of graphene, it is still challenging to fit the strength requirements for these metal-graphene composites in the practical applications. To address this issue, metal-doping and carbon-vacancy engineering, in this work, are first proposed to manipulate the dual-phase interfaces between metal and graphene in order to further strengthen the mechanical properties in metal-graphene composites based on the first-principle calculation. It can be concluded that a single-carbon-vacancy graphene or a Ti, Mn-doped metal matrix in metal-graphene composites delivers the best interfacial binding capability, resulting in an obvious strength increase of over 110% for Cu-graphene composites. Finally, the deformation mechanisms of metal-graphene composites are discussed via the evaluation on tensile deformation processes, electron densities, and stacking fault energies. This work offers us an alternative solution for the effective reinforcement on mechanical properties of metal-graphene composites by manipulating the dual-phase interfaces using doping or vacancy engineering.</p

Acceleration of oxidation process of iron in supercritical water containing dissolved oxygen by the formation of H2O2

To improve fuel use and energy-conversion efficiency and reduce the emission of pollutants, oxygenation is now deemed an effective chemical treatment of water in supercritical and ultra-supercritical power plants. Supercritical water with dissolved oxygen significantly enhances the oxidation rate of steels in the main steam pipeline and super-heater header. However, at the atomic scale, the mechanism of metal oxidation in supercritical water containing dissolved oxygen is unknown and has not been investigated by simulation. In this work, the oxidation of iron in supercritical water containing dissolved oxygen is studied by ab initio molecular dynamics and first principles calculations. The results indicate that dissolved oxygen in supercritical water dramatically accelerates the oxidation of iron. With the help of oxygen, the decomposition of water occurs on the iron surface, thereby producing more iron oxides and iron hydroxides. Additionally, hydrogen peroxide (H2O2) forms as an intermediate product, instantaneously decomposing to form iron hydroxides, and this is another reason for the enhancement in the oxidation of steel by supercritical water containing dissolved oxygen. Based on the results from ab initio molecular dynamics, we develop herein typical models of water molecules and oxygen molecules reacting directly on the iron surface and then carry out first-principles calculations. The results show that water decomposes on the iron surface only with the assistance of adjacent oxygen molecules and in the absence of surrounding water molecules. This investigation deepens our understanding of the oxidation mechanism of metal in supercritical water containing dissolved oxygen. The ideas and methods implemented in this work can also be used to study other materials exposed to supercritical water involving oxygen

Effect of Boron Addition on the Oxide Scales Formed on 254SMO Super Austenitic Stainless Steels in High-Temperature Air

Focusing on the serious volatilization of MoO3 in super austenitic stainless steel with a high Mo content, the influence of B on the formation of oxide film and the distribution of Cr and Mo was investigated at 900 &deg;C and 1000 &deg;C. Without the addition of B, Mo tends to diffuse to the surface, forming porous Cr/Mo-rich oxides, causing the volatilization of Mo. The addition of B can inhibit the diffusion of Mo to the surface, facilitate the diffusion of Cr to the surface and combines with O, providing conditions for the nucleation of Cr2O3. A large amount of Cr2O3 accumulated on the surface to form a dense passive film, which inhibited the diffusion of Mo to the surface, reduced the loss of Mo, and formed Mo/Cr-rich precipitates at grain boundaries that are close to the surface. However, it was difficult to form Mo-rich precipitates at the grain boundaries of a sample without B, which aggravated the volatilization of Mo from grain boundary to surface. Therefore, the addition of B can improve the oxidation resistance of 254SMO and inhibit the volatilization of Mo

Computational modeling of human bicuspid pulmonary valve dynamic deformation in patients with tetralogy of fallot

Pulmonary valve stenosis (PVS) is one common right ventricular outflow tract obstruction problem in patients with tetralogy of Fallot (TOF). Congenital bicuspid pulmonary valve (BPV) is a condition of valvular stenosis, and the occurrence of congenital BPV is often associated with TOF. Dynamic computational models of normal pulmonary root (PR) with tri-leaflet and PR with BPV in patients with TOF were developed to investigate the effect of geometric structure of BPV on valve stress and strain distributions. The pulmonary root geometry included valvular leaflets, sinuses, interleaflet triangles and annulus. Mechanical properties of pulmonary valve leaflet were obtained from biaxial testing of human PV leaflet, and characterized by an anisotropic Mooney- Rivlin model. The complete cardiac cycle was simulated to observe valve leaflet dynamic stress/strain behaviors. Our results indicated that stress/strain distribution patterns of normal tri-leaflet pulmonary valve (TPV) and the BPV were different on valve leaflets when the valve was fully open, but they were similar when valves were completely closed. When the valve was fully open, the BPV maximum stress value on the leaflets was 197.2 kPa, which was 94.3% higher than of the normal TPV value (101.5 kPa). During the valve was fully open, the stress distribution in the interleaflet triangles region of the PR was asymmetric in the BPV model compared with that in the TPV model. The geometric orifice area value in the completely opened position of BPV model was reduced 55.6 % from that of the normal PV. Our initial results demonstrated that valve geometrical variations with BPV may be a potential risk factor linked to occurrence of PVS in patients with TOF. Computational models could be a useful tool in identifying possible linkage between valve disease development and biomechanical factors. Large-scale clinical studies are needed to validate these preliminary findings.</p

Effect of Mo and Cr on S-Induced Intergranular Fracture in &gamma;-Fe

S is a common corrosion medium for austenitic stainless steels. The severe intergranular fracture of austenitic stainless steels occurs in sulfur environments. In this paper, the permeation of S at different atomic positions for three symmetric tilt grain boundary types, i.e., &Sigma;5(210), &Sigma;5(310), and &Sigma;9(114) have been computed using first-principles calculations. S has the strongest segregation tendency in the &Sigma;5(210) grain boundary. A high content of S at the grain boundary indicates harm to the grain boundary. Sulfur segregation in the grain boundaries can weaken the strength of the metallic bond. When Mo and Cr are present at the &Sigma;5(210) grain boundary, the sulfur-induced embrittlement is inhibited. With increased S concentration at the grain boundary, the coexistence of Mo and Cr can suppress the intergranular fracture of S on the grain boundary. The reason why high-Mo stainless steel has excellent sulfur-induced intergranular corrosion resistance is explained at the atomic level

A Review of the Discriminant Analysis Methods for Food Quality Based on Near-Infrared Spectroscopy and Pattern Recognition

Near-infrared spectroscopy (NIRS) combined with pattern recognition technique has become an important type of non-destructive discriminant method. This review first introduces the basic structure of the qualitative analysis process based on near-infrared spectroscopy. Then, the main pretreatment methods of NIRS data processing are investigated. Principles and recent developments of traditional pattern recognition methods based on NIRS are introduced, including some shallow learning machines and clustering analysis methods. Moreover, the newly developed deep learning methods and their applications of food quality analysis are surveyed, including convolutional neural network (CNN), one-dimensional CNN, and two-dimensional CNN. Finally, several applications of these pattern recognition techniques based on NIRS are compared. The deficiencies of the existing pattern recognition methods and future research directions are also reviewed