Computational materials: Multi-scale modeling and simulation of nanostructured materials

The paper provides details on the current approach to multi-scale modeling and simulation of advanced materials for structural applications. Examples are given that illustrate the suggested approaches to predicting the behavior and influencing the design of nanostructured materials such as high-performance polymers, composites, and nanotube-reinforced polymers. Primary simulation and measurement methods applicable to multi-scale modeling are outlined. Key challenges including verification and validation are highlighted and discussed.     

Synthesis and characterization of acidic properties of Al-SBA-15 materials with varying Si/Al ratios

Al-SBA-15 of varying Si/Al ratios in the range 11.4–78.4 was synthesized using tri-block copolymer P123. The calcined materials were examined by XRD, pore size distribution, surface area, ²⁷Al NMR spectroscopy. The acidity and acid strength distribution were studied using microcalorimetric adsorption of NH₃. The acidic properties were also examined by cumene cracking reaction as a function of Si/Al ratios. Systematic variation of acidity and activity was observed as a function of Si/Al ratio. The initial heats of NH₃ adsorption correlated well with activity indicate that acid sites with ΔH > 100 kJ/mole is responsible for cumene cracking activity. Linear correlations were obtained with total acidity and cumene cracking activities. The tetrahedral aluminum was found to be responsible for the observed acidities and catalytic activities.     

Experimental Investigation of the Recovery of Soaked Paper Using Evaporative Freeze Drying

The aim of this article is to develop an experiment and a procedure to investigate the restoration of water-damaged paper and archival materials using freeze drying in order to allow a reproducible test and comparison of the influence of different operating conditions on drying time and restored paper quality. Firstly, a reproducible method for the preparation of soaked samples simulating water-damaged paper has been developed. Then, the samples have been freeze-dried in a laboratory-scale apparatus that allowed monitoring the temperature as well as the weight of the samples. The technique of evaporative freezing, which reduces the drying time required, has been used in this case. An innovative procedure for the visualization of the progress of the drying process has been validated, thus allowing the validation of a simple phenomenological model of the time evolution of the ice core volume; in addition, data on the residual moisture of the dried paper sheets in different zones have been given. Finally, optimization of this particular drying process by using simple or more sophisticated approaches has been discussed.     

Studies on the treatment of brilliant green solution by combination microwave induced oxidation with CoFe2O4

In this work the synergistic effects of microwave (MW) irradiation induced oxidation processes and CoFe₂O₄ were studied for the degradation of brilliant green (BG) from aqueous solutions. Under the optimum condition, the ratio of solid to liquid was 1:167 (0.3 g CoFe₂O₄ mixed with 50 mL of 20 mg L⁻¹ BG solution), MW power 600 W, and the time of the irradiation 2 min. And the decolorization rate could reach up to 100%. Further investigation showed that BG was degraded by MW-induced oxidation combined with CoFe₂O₄ surface adsorption. The CoFe₂O₄ could increase the efficiencies of MW degradation and be used repeatedly. The experimental results indicated that the method of MW degradation BG in the presence of CoFe₂O₄ could reduce reaction time and increase product yield.     

Effect of Rare Earth Elements on Thermal Fatigue Property of Low Chromium Semi-Steel

The effect of rare earth elements on eutectic carbide‘s morphology of low chromium semi-steel in as-cast state and after heat treatment was investigated, and accordingly, the thermal fatigue property of this material was studied. The results show that RE can improve the eutectic carbide‘s morphology, inhibit the formation and propagation of thermal fatigue cracks, therefore, promote the thermal fatigue property, which is more noticeable in case of the RE modification in combination with heat treatment. The optimal thermal fatigue property can be obtained when treated with 0.2% RE modification as well as normalization at 950℃ for 3h.     

Hierarchically Ordered Polymer Films by Templated Organization of Aqueous Droplets

Hierarchically ordered structures facilitate the incorporation of diverse functions simultaneously. The present report introduces a simple and novel strategy for producing hierarchically ordered polymeric films. Hierarchical ordering of aqueous droplets on a polymer solution is realized by the imposition of physical confinement via various shaped gratings. After drying of the solution, well‐ordered hierarchical structures were fabricated in the remaining polymer film. The size of the grating structure and the lattice size of spontaneous hexagonally packed aqueous pores comprise two different length scales, thereby offering multiscale ordering. Interfacial wetting of the polymer solution to the grating surface was crucial in terms of obtaining a highly ordered structure that can be tuned by dissolving a small amount of surfactant in the polymer solution. The present novel approach provides a new opportunity for lithography‐free fabrication of complex hierarchical structures.     

添加VC的TiB2基硬质材料研究

对添加VC的TiB2基硬质材料进行了研究。通过实验测定了硬度、横向断裂强度、高温强度以及耐磨性等性能，通过观察SEM照片研究了VC对TiB2基硬质材料组织结构的影响。综合各种指标，我们确定在TiB2-Fe—Mo硬质材料中VC的最佳添加量为0．5％。     

DNA-inorganic hybrid material as selective absorbent for harmful compounds

Double-stranded DNA is one of functional polymers, but the large amounts of DNA sources, such as salmon milt and shellfish gonads, have been discarded as industrial wastes. Therefore, conversion of this discarded DNA to be a useful material would be beneficial to utilize the unique property of DNA. These materials including DNA have been prepared by mixing with the organic polymers, such as alginic acid, collagen, and chitosan. However, since these materials have consisted from entirely organic components, these do not have the mechanical strength for a material. So, we prepared the organic-inorganic hybrid materials by mixing DNA with silane coupling reagents bis(trimethoxysilylpropyl)amine or bis[(3-trimethoxysilyl)propyl]ethylenediamine. These hybrid materials with the flexibility were water-insoluble and resistant to hydrolysis by nuclease. In addition, the mechanical strength of this hybrid material was approximately twice as high as that of DNA without mixing with silane coupling reagents. Furthermore, the double-stranded DNA in the hybrid materials has been maintained in a B-form structure in aqueous solution. Thus, we demonstrated the utilization of DNA as a functional material. As a result, this material could selectively accumulate harmful DNA-intercalating compounds with the planar structure, such as dibenzo-p-dioxin, dibenzofuran, and ethidium bromide. Organic-inorganic hybrid material including double-stranded DNA has potential to serve as a useful biomaterial for medical, engineering, and environmental applications.