Growth limit of carbon onions – A continuum mechanical study

The growth of carbon onions is simulated using continuum mechanical shell models. With this models it is shown that, if a carbon onion has grown to a critical size, the formation of an additional layer leads to the occurrence of a structural instability. This instability inhibits further growth of carbon onions and, thus, can be a reason for the limited size of such particles. The loss of stability is mainly evoked by van der Waals interactions between misfitting neighboring layers leading to self-equilibrating stress states in the layers due to mutual accommodation. The influence of the curvature induced surface energy and its consequential stress state is investigated and found to be rather negligible. Furthermore, it is shown that the nonlinear character of the van der Waals interactions has to be considered to obtain maximum layer numbers comparable to experimental observations. The proposed model gives insight into mechanisms which are assumed to limit the size of carbon onions and can serve as basis for further investigations, e.g., of the formation of nanodiamonds in the center of carbon onions.     

The influence of radiation-induced vacancy on the formation of thin-film of compound layer during a reactive diffusion process

A theoretical approach is developed that describes the formation of a thin-film of AB-compound layer under the influence of radiation-induced vacancy. The AB-compound layer is formed as a result of a chemical reaction between the atomic species of A and B immiscible layers. The two layers are irradiated with a beam of energetic particles and this process leads to several vacant lattice sites creation in both layers due to the displacement of lattice atoms by irradiating particles. A- and B-atoms diffuse via these lattice sites by means of a vacancy mechanism in considerable amount to reaction interfaces A/AB and AB/B. The reaction interfaces increase in thickness as a result of chemical transformation between the diffusing species and surface atoms (near both layers). The compound layer formation occurs in two stages. The first stage begins as an interfacial reaction controlled process, and the second as a diffusion controlled process. The critical thickness and time are determined at a transition point between the two stages. The influence of radiation-induced vacancy on layer thickness, speed of growth, and reaction rate is investigated under irradiation within the framework of the model presented here. The result obtained shows that the layer thickness, speed of growth, and reaction rate increase strongly as the defect generation rate rises in the irradiated layers. It also shows the feasibility of producing a compound layer (especially in near-noble metal silicide considered in this study) at a temperature below their normal formation temperature under the influence of radiation.     

旋涂法制备WO3薄膜电致变色性能

"智能窗"大规模推广顺应可持续发展潮流,三氧化钨(WO_3)是生产"智能窗"的一种重要电致变色材料,但调控WO_3薄膜电致变色性能机制仍待进一步研究。采用旋涂法制备WO_3薄膜,重点研究了溶液浓度和旋涂次数对调控WO_3薄膜电致变色性能的影响。通过表面轮廓仪测量薄膜厚度,X射线衍射(XRD)测量薄膜结晶情况,原子力显微镜(AFM)和扫描电子显微镜(SEM)分析薄膜表面形貌,光谱仪测量薄膜初始态、着色态和褪色态的透射率。实验结果表明,随着溶液浓度增加(0. 2～1. 0 mol/L),薄膜厚度从9. 7 nm增加到33. 3 nm,透射率调制能力从0%提升到37. 0%;多次旋涂薄膜厚度线性增长,线性拟合优度(R~2)达0. 98,5次旋涂后透射率调制能力达51. 3%。改变溶液浓度和旋涂次数都是调控薄膜透射率调制能力的有效手段,精准调控薄膜透射率调制能力对设计不同应用场景的电致变色器件具有重大意义。     

Accuracy of high‐order density‐based compressible methods in low Mach vortical flows

At low Mach numbers, Godunov‐type approaches, based on the method of lines, suffer from an accuracy problem. This paper shows the importance of using the low Mach number correction in Godunov‐type methods for simulations involving low Mach numbers by utilising a new, well‐posed, two‐dimensional, two‐mode Kelvin–Helmholtz test case. Four independent codes have been used, enabling the examination of several numerical schemes. The second‐order and fifth‐order accurate Godunov‐type methods show that the vortex‐pairing process can be captured on a low resolution with the low Mach number correction applied down to 0.002. The results are compared without the low Mach number correction and also three other methods, a Lagrange‐remap method, a fifth‐order accurate in space and time finite difference type method based on the wave propagation algorithm, and fifth‐order spatial and third‐order temporal accurate finite volume Monotone Upwind Scheme for Conservation Laws (MUSCL) approach based on the Godunov method and Simple Low Dissipation Advection Upstream Splitting Method (SLAU) numerical flux with low Mach capture property. The ability of the compressible flow solver of the commercial software, ANSYS FLUENT , in solving low Mach flows is also demonstrated for the two time‐stepping methods provided in the compressible flow solver, implicit and explicit. Results demonstrate clearly that a low Mach correction is required for all algorithms except the Lagrange‐remap approach, where dissipation is independent of Mach number. © 2013 Crown copyright. International Journal for Numerical Methods in Fluids. © 2013 John Wiley & Sons, Ltd.     

The hyperconjugation effect on the graphene counterparts based on silicon and germanium

Bending of the A = A (A of the group IVA) double bond neighboring is rationalized by the hyperconjugation phenomenon analysis. The bending is also observed for the high sized linear, cyclic or graphene-like compounds that imply the conjugated double bonds. The electronic delocalization takes place between occupied σ(π) and unoccupied π*(σ*) orbitals especially for compound implying Si and Ge atoms. Leading to rippled structure, this phenomenon affects the silicene and germane thickness sheets and probably would have some consequences on the properties of such compounds when they will be involved in the industries in the future. However we introduce a new parameter to assess the thickness of graphenic structures when the hyperconjugation takes place in the bonding framework. The study has been undertaken at high levels of theory like B3LYP/6-311 + G(3df,2p).     

Effect of thickness of CdTe/Ge heterojunction photodetectors on optoelectronic properties

The influence of the thickness of CdTe/n-Ge heterojunction photodetectors on I–V curves was studied experimentally and theoretically. The thicknesses of the CdTe thin films were 110, 130, 150, and 200 nm. The power intensity of illumination was 150 mW/cm². Increasing the thickness led to an increase in photocurrent.     

Topology optimization of 3D shell structures with porous infill

This paper presents a 3D topology optimization approach for designing shell structures with a porous or void interior. It is shown that the resulting structures are significantly more robust towards load perturbations than completely solid structures optimized under the same condi-tions. The study indicates that the potential benefit of using porous structures is higher for lower total volume fractions. Compared to earlier work dealing with 2D topology opti-mization, we found several new effects in 3D problems. Most notably, the opportunity for designing closed shells signifi-cantly improves the performance of porous structures due to the sandwich effect. Furthermore, the paper introduces improved filter boundary conditions to ensure a completely uniform coating thickness at the design domain boundary.     

Ultra high performance liquid chromatography with ion‐trap TOF‐MS for the fast characterization of flavonoids in Citrus bergamia juice

We have developed a fast ultra HPLC with ion‐trap TOF‐MS method for the analysis of flavonoids in Citrus bergamia juice. With respect to the typical methods for the analysis of these matrices based on conventional HPLC techniques, a tenfold faster separation was attained. The use of a core–shell particle column ensured high resolution within the fast analysis time of only 5 min. Unambiguous determination of flavonoid identity was obtained by the employment of a hybrid ion‐trap TOF mass spectrometer with high mass accuracy (average error 1.69 ppm). The system showed good retention time and peak area repeatability, with maximum RSD% values of 0.36 and 3.86, respectively, as well as good linearity (R² ≥ 0.99). Our results show that ultra HPLC can be a useful tool for ultra fast qualitative/quantitative analysis of flavonoid compounds in citrus fruit juices.     

Utilization of Pine Nut Shell derived carbon as an efficient alternate for the sequestration of phthalates from aqueous system

This study highlights the importance of a cheap bio waste; Pine Nut Shell (PNS), from which a carbon is synthesized that can efficiently remove toxic phthalates from an aqueous system. PNS derived carbon shows high affinity toward phthalates in descending order along with adsorption capacity i.e., dibutyl phthalate (DBP) 5.65 mg/g > diallyl phthalate (DAP) 3.64 mg/g > diethyl phthalate (DEP) and 2.87 mg/g > dimethyl phthalate (DMP) 2.48 mg/g. Different characterization techniques such as FTIR, elemental analysis, point of zero electric charge (PZC), SEM, EDX and BET were employed to investigate the binding sites and surface area of the adsorbent. Adsorption experiments were performed both in batch and column modes. Equilibrium studies showed that the Langmuir isotherm fits best to experimental data. Kinetically, adsorption phenomena obeyed pseudo second order. Furthermore, thermodynamic results expressed the exothermic nature of adsorption on the basis of negative value of enthalpy change. Column sorption method was also adapted to check the feasibility of the adsorption process through the investigation of flow rate, breakthrough curve and pre-concentration factor which is found to be 13 for DMP and DEP and 16 for DAP and DBP. Methanol was found to be best solvent for the recovery of phthalates. Application in real water samples also showed good efficiency of PNS derived carbon for the removal of phthalates.     

Raman micro‐spectroscopy for quantitative thickness measurement of nanometer thin polymer films

The sensitivity of far‐field Raman micro‐spectroscopy was investigated to determine quantitatively the actual thickness of organic thin films. It is shown that the thickness of organic films can be quantitatively determined down to 3 nm with an error margin of 20% and down to 1.5 nm with an error margin of 100%. Raman imaging of thin‐film surfaces with a far‐field optical microscope establishes the distribution of a polymer with a lateral resolution of ~400 nm and the homogeneity of the film. Raman images are presented for spin‐coated thin films of polysulfone (PSU) with average thicknesses between 3 and 50 nm. In films with an average thickness of 43 nm, the variation in thickness was around 5% for PSU. In films with an average thickness of 3 nm for PSU, the detected thickness variation was 100%. Raman imaging was performed in minutes for a surface area of 900 µm². The results illustrate the ability of far‐field Raman microscopy as a sensitive method to quantitatively determine the thickness of thin films down to the nanometer range. Copyright © 2015 John Wiley & Sons, Ltd.