Measurement and prediction of (solid + liquid) equilibrium for sulfur compounds with aliphatic hydrocarbons

(Solid + liquid) equilibrium (SLE) of thiophene or diethylsulfide with n-heptane, n-octane or n-dodecane mixtures was measured by a static method. All the systems under study are simple eutectic systems. The DISQUAC group contribution model is fairly successful in predicting SLE.     

Catalytic activity of palladium supported on mesoporous modified Y-zeolite in methane combustion

Palladium-based catalysts were prepared by the ion-exchange method with dealuminated HY zeolite as support. The support dealumination was realised using acid solution of HNO₃, HCl or H₂SiF₆. The high activity of prepared catalysts for methane combustion was observed. This activity was dependent on the Al concentration, structural and textural properties of the support changed after the dealumination. Especially, Pd loaded on supports developing a second pore system, and having the highest Si/Al ratio, was more active than that on unmodified supports. It was also expected that the active sites in the methane combustion, which are suspected to be PdO, were influenced by the acidic properties of the support.     

Determination of some trace metal ions in various samples by FAAS after separation/preconcentration by copper(II)-BPHA coprecipitation method

A separation/preconcentration procedure based on the coprecipitation of Pb(II), Fe(III), Co(II), Cr(III) and Zn(II) ions with copper(II)-N-benzoyl-N-phenyl-hydroxylamine complex (Cu-BPHA) has been developed. The analytical variables including pH, amount of BPHA, amount of copper(II) as carrier element, and sample volume were investigated for the quantitative recoveries of the elements. No interfering effects were observed from the concomitant ions when present in real samples. The recoveries of the analyte ions were in the range of 95–100%. The detection limits (3 s) for Pb(II), Co(II), Fe(III), Cr(III) and Zn(II) ions were found to be 2.3, 0.7, 0.7, 0.3 and 0.4 µg L^?1, respectively. The validation of the procedure was performed by the analysis of CRM (SRM NIST-1547 peach leaves and LGC6019 river water) standard reference materials. The method was applied to the determination of the analytes in real samples including natural waters, hair, urine, soil, sediment and peritoneal fluids samples etc., and good results were obtained (relative standard deviations <4%, recoveries >95%).     

Ti-doped nano-porous graphene: A material for hydrogen storage and sensor

Clustering of Ti on carbon nanostructures has proved to be an obstacle in their use as hydrogen storagematerials. Using density functional theory we show that Ti atoms will not cluster at moderate concentrations when doped into nanoporous graphene. Since each Ti atom can bind up to three hydrogen molecules with an average binding energy of 0.54 eV/H₂, this material can be ideal for storing hydrogen under ambient thermodynamic conditions. In addition, nanoporous graphene is magnetic with or without Ti doping, but when it is fully saturated with hydrogen, the magnetism disappears. This novel feature suggests that nanoporous graphene cannot only be used for storing hydrogen, but also as a hydrogen sensor.     

Laser cooling of a potassium�Cargon gas mixture using collisional redistribution of radiation

We study laser cooling of atomic gases by collisional redistribution, a technique applicable to ultradense atomic ensembles at a pressure of a few hundred bars. Frequent collisions of an optically active atom with a buffer gas shift atoms into resonance with a far red detuned laser beam, while spontaneous decay occurs close to the unperturbed resonance frequency. In such an excitation cycle, a kinetic energy of the order of the thermal energy k _B T is extracted from the sample. Here we report of recent experiments investigating the cooling of a potassium?Cargon gas mixture, which compared to a rubidium?Cargon mixture investigated in earlier experiments has a smaller fine structure of the optically active alkali atoms. We observe a relative cooling of the potassium?Cargon gas mixture by 120?K.     

On the existence of non-geometric sections of arithmetic fundamental groups

We show the existence of group-theoretic sections of the “étale-by-geometrically abelian” quotient of the arithmetic fundamental group of hyperbolic curves over $p$ -adic local fields relative to a proper and flat model which are non-geometric, i.e., which do not arise from rational points.     

Systematic study for grey particles in relativistic nucleus + emulsion (Ag) interactions

The hadronic and string cascade model and the corresponding event generator LUCIAE are used to study systematically the production of the grey particles in (14.6, 60 and 200A GeV)0 + Em, (2004 GeV)Si + Em, (200A GeV)S + Em and (11.6A GeV)Au + Em reactions. The dependences of the mean multiplicity, the multiplicity distributions and the polar angular distributions of the grey particles on the incident energy, the projectile mass and the collision centrality observed in emulsion experiments, respectively, are all reproduced by LUCIAE calculations. In addition the effects of the rescattering on the grey particle production are also investigated. Project supported by the National Natural Science Foundation of China (Grant Nos. 19575071 and 19875019) and DFG of Germany.     

Theoretical and fuzzy modelling of a pharmaceutical batch reactor

This paper deals with the development of a batch-reactor model with a theoretical and a locally affine fuzzy model. The batch reactor is used in the pharmaceutical industry for the production of drugs, where a rapid and precise temperature control is necessary. The model has to be built to include all the main features necessary for the purposes of modelling. The development of the model for the reactor is designed for further control development and simulation purposes, without doing any further experiments on the real process. In our case we use the model for simulating the reactor’s jacket temperature and the reactor’s core temperature. The theoretical model describes all the nonlinearities of the process of heating and cooling the content of the batch reactor. The main contribution of the theoretical model is in the modelling of the heat transfer between the reactor’s jacket and the reactor’s core, mainly caused by the change in the overall heat transfer, which also covers the main nonlinearity. Because of the complexity of the theoretical model a locally affine fuzzy model is also developed.     

Going Beyond Silver in Ethylene Epoxidation with First-Principles Catalyst Screening

Ethylene epoxidation is industrially and commercially one of the most important selective oxidations. Silver catalysts have been state-of-the-art for decades, their efficiency steadily improving with empirical discoveries of dopants and co-catalysts. Herein, we perform a computational screening of the metals in the periodic table, identify prospective superior catalysts and experimentally demonstrate that Ag/CuPb, Ag/CuCd and Ag/CuTl outperform the pure-Ag catalysts, while they still confer an easily scalable synthesis protocol. Furthermore, we show that to harness the potential of computationally-led discovery of catalysts fully, it is essential to include the relevant in situ conditions e.g., surface oxidation, parasitic side reactions and ethylene epoxide decomposition, as neglecting such effects leads to erroneous predictions. We combine ab initio calculations, scaling relations, and rigorous reactor microkinetic modelling, which goes beyond conventional simplified steady-state or rate-determining modelling on immutable catalyst surfaces. The modelling insights have enabled us to both synthesise novel catalysts and theoretically understand experimental findings, thus, bridging the gap between first-principles simulations and industrial applications. We show that the computational catalyst design can be easily extended to include larger reaction networks and other effects, such as surface oxidations. The feasibility was confirmed by experimental agreement.     

Study of the inhibiting effect of a quaternary ammonium surfactants mixture synthesized from petroleum fraction (reformate) against the carbon steel corrosion in HCl 1 M

Quaternary ammonium cationic surfactants were synthesized from reformate, a liquid mixture of hydrocarbons (aromatics, naphthenes and paraffins), via chloromethylation/quaternization sequences. The petroleum surfactants thus obtained were evaluated as corrosion inhibitors for carbon steel in 1 M HCl, by gravimetry, potentiodynamic polarization and electrochemical impedance spectroscopy. The corrosion inhibiting efficiency was assessed as functions of surfactant concentration. The results showed that the inhibiting efficiency increased with surfactant concentration; its optimal value of 70 % was for a surfactant concentration of 320 mg/L at 25 °C. Potentiodynamic polarization measurements showed that the mixture acts as a mixed type inhibitor. The corrosion inhibiting mechanism is thought to proceed via an adsorption of the surfactant molecules on the steel surface, generating a film and hindering the active sites. Our experimental adsorption data were found to obey the Langmuir adsorption isotherm. SEM images of the treated specimens, revealing the likely formation of a protective film, demonstrated the inhibiting capacity of the petroleum quaternary ammonium surfactants against the carbon steel corrosion.