Materials Literature
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Nesta tese investigamos computacionalmente clusters de Al n (+,0,-) , n = 2 -30, com especial interesse em entender aspectos fundamentais de suas propriedades em função do número de átomos e da carga total.Clusters de Al n (+,0,-) podem variar suas propriedades completamente com a adição de um átomo ou elétron.Essas c…
The lifetime of power transformers depends on the exploitation and maintenance. During their operation, are subjected to mechanical, thermal, electrical and environmental stresses that degrade oil and insulating materials, causing internal defects, of slow development, that if detected early, can be avoided by becomin…
In this study, we synthesized organic polymer solar cells using copper oxide and gold nano particles to improve the power conversion efficiency of the cells. Copper Oxide (CuO) is a p-type semiconductor having a band gap energy of 1.5 eV, which is close to the ideal energy gap of 1.4 eV required for solar cells to all…
This research work presents the functionalization of spherical carbons with metal complexes and ionic liquids for application in catalysis and gas purification. The applied polymer-based spherical activated carbon is an advanced material with combined features derived from its polymer origin, spherical shape and carbo…
合成了3种新型结构稳定的烟酰胺腺嘌呤二核苷酸（NAD^＋）类似物并通过^1H NMR、^（13）C NMR、^（31）P NMR和HRMS进行了表征。NAD^＋类似物经80℃加热24 h后,通过^1H NMR确认其结构稳定;通过循环伏安法（CV）测定了其电化学性质,表明其仍然具有良好的氧化还原性能。
以HF改性的Pt/ZSM-5为催化剂,研究了其在苯和甲醇烷基化反应的应用,并用XRD、NH_3-TPD、BET等表征方法研究了改性前后催化剂酸性和孔结构变化。结果表明,经HF改性后,Pt/ZSM-5催化剂的酸性增强、酸量增加,苯和甲醇烷基化反应性能明显提升。3%HF-0.2%Pt/ZSM-5催化剂催化苯和甲醇烷基化反应时,甲苯和二甲苯选择性达到92.20%。但是,HF负载量大于6%时,HF脱除的部分骨架硅和骨架铝会堆积在催化剂孔道内部,限制了反应物和产物的扩散,造成其催化性能下降。通过计算得到了HF改性的Pt/ZSM-5催化剂上苯和甲醇烷基化反应的活化能为118 kJ/mol。
Third generation synchrotron facilities such as the Diamond Light Source (DLS) have a wide range of experiments performed for a wide range of science fields. The DLS operates at energies up to 150 keV which introduces great challenges to radiation detector technology. \nThis work focuses on the requirements that the d…
This research focuses on the synthesis and characterisation of novel molecular salts with the potential to undergo spin crossover (SCO) transitions. SCO describes the reversible transition between the LS and HS states, which can occur in some first row transition metal complexes with d4 – d7 valence electrons, induced…
It is possible to confine vibrational modes to silicon nanocrystals by encapsulating them within hydrogenated amorphous silicon. This is not because of the small impedance mismatch between materials but, rather, is due to higher order moments in the distribution of density and stiffness in the amorphous phase--i.e. it…
Abstract Over the last 30 years, Coiled Tubing (CT) has become one of the most important tool for wellbore interventions, completions and even drilling. The success of this technology lies in its high degree of flexibility which is based on the conscious destruction of its own working material – the Coiled Tubing itse…
We have studied the electronic and magnetic properties of double perovskites Gd2MgIrO6 by first-principles density functional theory (DFT). Based on the DFT calculations, Gd2MgIrO6 is found to have a ferromagnetic (FM) ground state. The material undergo half-metallic ferromagnets to Mott-Hubbard insulator transition w…
optically biased by ultra-violet illumination of the front or back surfaces. The front surface is also used for several pulsed single wavelength signals within the visible range. Experimental results show that the ultra-violet bias illumination at the front surface of the device enhances wavelengths longer than 500 nm…
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Use of Amazonian wood residues from the mechanical processing in the high density particleboard productionThe purpose of this research was to evaluate the potential use of Amazonian wood residues from the mechanical processing of Caryocar villosum, Hymenolobium excelsum, Mezilaurus lindaviana, Erisma uncinatum, Tachig…
The crystal structure of citalopram hydrobromide has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Citalopram hydrobromide crystallizes in space group P 2 1 / c (#14) with a = 10.766 45(6), b = 33.070 86(16), c = 10.892 85(5) Å, β = 9…
Nass et al. [IUCrJ (2016), 3, 180-191] have demonstrated that serial femtosecond crystallography (SFX) data collected at X-ray free-electron lasers (XFELs) can be successfully phased using only the weak anomalous scattering from the native S atoms.
Resonant profile shift resulting from a change of resonant conditions is classically used for sensing, either liquid refractive index or immobilized biological layer effective thickness. Resonant waveguide gratings (RWG) allow sensing over a large spectral domain, depending on the materials and geometrical parameters…
На прикладі відомих задач про поздовжні коливання тонкого п’єзокерамічного стержня з поперечною поляризацією і радіальні коливання тонкої круглої п’єзокерамічної пластини з суцільними електродами викладаються основи нової розрахунково-експериментальної ітераційної методології, яка дає можливість визначати з високою то…
Методами IЧ спектроскопiї, широко- i малокутової рентгенографiї дослiджено структуру плiвкотвiрних матерiалiв на основi хiтозану i карбоксилвмiсних полiетиленглiколiв, сформованих за нормальних умов i пiд дiєю постiйного електричного поля. Встановлено, що електричне поле пiдвищує рiвень мiкрогетерогенностi структури з…
The investigation results of structure and phase composition of surfaces recovered by electrosparking spraying at transportation of spraying particles by air and combustion products of propane-air mixture have been discussed in the article. It was shown that the structure of coating at electrosparking spraying represe…