IR spectroscopic investigation of the structure of water–fuel microemulsion for diesel engines

The structures of a microemulsion formed by a surfactant (ammonium oleate), water drops of a linear size of 1–3 µm, and a diesel fuel has been investigated using IR spectroscopy. It has been found that ammonium oleate molecules in the microemulsion are dissociated on the positive NH₄⁺ ion and the negative ion of the remaining part of the molecule, which forms the hydrogen bond with water molecules. This increases the rate of water, evaporation and leads to the more complete combustion of the diesel fuel. As a result, the concentration of harmful nitrogen oxides and soot particles in the exhaust gas of the diesel engine decreases.     

Influence of turbulence–chemistry interaction for n-heptane spray combustion under diesel engine conditions with emphasis on soot formation and oxidation

The influence of the turbulence–chemistry interaction (TCI) for n-heptane sprays under diesel engine conditions has been investigated by means of computational fluid dynamics (CFD) simulations. The conditional moment closure approach, which has been previously validated thoroughly for such flows, and the homogeneous reactor (i.e. no turbulent combustion model) approach have been compared, in view of the recent resurgence of the latter approaches for diesel engine CFD. Experimental data available from a constant-volume combustion chamber have been used for model validation purposes for a broad range of conditions including variations in ambient oxygen (8?21% by vol.), ambient temperature (900 and 1000 K) and ambient density (14.8 and 30 kg/m³). The results from both numerical approaches have been compared to the experimental values of ignition delay (ID), flame lift-off length (LOL), and soot volume fraction distributions. TCI was found to have a weak influence on ignition delay for the conditions simulated, attributed to the low values of the scalar dissipation relative to the critical value above which auto-ignition does not occur. In contrast, the flame LOL was considerably affected, in particular at low oxygen concentrations. Quasi-steady soot formation was similar; however, pronounced differences in soot oxidation behaviour are reported. The differences were further emphasised for a case with short injection duration: in such conditions, TCI was found to play a major role concerning the soot oxidation behaviour because of the importance of soot-oxidiser structure in mixture fraction space. Neglecting TCI leads to a strong over-estimation of soot oxidation after the end of injection. The results suggest that for some engines, and for some phenomena, the neglect of turbulent fluctuations may lead to predictions of acceptable engineering accuracy, but that a proper turbulent combustion model is needed for more reliable results.     

Real-time monitoring of nitric oxide in diesel exhaust gas by mid-infrared cavity ring-down spectroscopy

We report the accurate and precise measurement of nitric oxide (NO) in automotive exhaust gas by cavity ring-down spectroscopy (CRDS) using a thermoelectrically cooled, pulsed quantum cascade laser (QCL) as a light source. A mid-infrared QCL with a 5.26 μm wavelength was used to detect fundamental vibrational transitions of NO. An effective optical path length of 2.1 km was achieved in a 50 cm long cell using high-reflectivity mirrors. In combination with a particle filter and a membrane gas dryer, stable and sensitive measurement of NO in exhaust gas was achieved for more than 30 minutes with a time resolution of 1 s. The results of this work indicate that a laser based NO sensor can be used to measure NO in exhaust gas over a dynamic range of three orders of magnitude.     

Design of Si–SiO<Subscript>2</Subscript> phoxonic crystal having defect layer for simultaneous sensing of biodiesel in a binary mixture of diesel through optical and acoustic waves

The potentiality of a phoxonic crystal for sensing of biodiesel in a binary mixture of diesel and biodiesel is theoretically investigated. Using the transfer matrix method, the transmission of acoustic and optical waves through a periodic one-dimensional crystal of Si–SiO₂ layers is studied. A pass band is created in the band gap region by introducing a cavity in the considered one-dimensional crystal structure. This pass band can also be considered as a defect mode, and it is found that its position is highly dependent on mole concentration of binary mixture of biodiesel and diesel present in the cavity. The sensitivity of the sensor for a binary mixture of biodiesel and diesel in the cavity with various mole concentrations is estimated. Simulated results provide a valuable guidance for designing a phoxonic crystal sensor consisting of a defect layer.     

Modelling biodiesel–diesel spray combustion using multicomponent vaporization coupled with detailed fuel chemistry and soot models

A multicomponent vaporization model is integrated with detailed fuel chemistry and soot models for simulating biodiesel–diesel spray combustion. Biodiesel, a fuel mixture comprised of fatty-acid methyl esters, is an attractive alternative to diesel fuel for use in compression-ignition engines. Accurately modelling of the spray, vaporization, and combustion of the fuel mixture is critical to predicting engine performance using biodiesel. In this study, a discrete-component vaporization model was developed to simulate the vaporization of biodiesel drops. The model can predict differences in the vaporization rates of different fuel components. The model was validated by use of experimental data of the measured biodiesel drop size history and spray penetration data obtained from a constant-volume chamber. Gas phase chemical reactions were simulated using a detailed reaction mechanism that also includes PAH reactions leading to the production of soot precursors. A phenomenological multi-step soot model was utilized to predict soot emissions from biodiesel–diesel combustion. The soot model considered various steps of soot formation and destruction, such as soot inception, surface growth, coagulation, and PAH condensation, as well as oxidation by oxygen and hydroxyl-containing molecules. The overall numerical model was validated with experimental data on flame structure and soot distributions obtained from a constant-volume chamber. The model was also applied to predict combustion, soot and NOx emissions from a diesel engine using different biodiesel–diesel blends. The engine simulation results were further analysed to determine the soot emissions characteristics by use of biodiesel–diesel fuels.     

Soot and NO emissions control in a natural gas/diesel fuelled RCCI engine by φ-T map analysis

Soot and NO emissions are considered as major pollutants to the atmosphere from compression ignition engines. Researchers have been dedicated to the reduction of soot and NO emissions. Thus, an advance combustion regime, i.e. reactivity controlled compression ignition (RCCI), was proposed to mitigate the formation of these emissions. In this study, the dynamic ?-T (equivalence ratio vs. temperature) map analysis was applied to visualise the combustion processes associated with the in-cylinder temperature and equivalence ratio in an RCCI engine. Therefore, the soot and NO emissions can be efficiently reduced by controlling the combustion process out of the emissions islands on the ?-T map. This analysis method employs KIVA4-CHEMKIN and SENKIN code to construct ?-T maps under various conditions. To find out the significant parameters of controlling combustion process and emissions formation, four parameters were taken into consideration in a natural gas (NG) and diesel fuelled RCCI engine: NG percentage, the first start of injection (SOI) timing, split fraction of diesel and exhaust gas recirculation (EGR) rate. Each parameter was varied at three levels. Finally, the ?-T maps and final soot and NO emissions were compared among varied conditions for each parameter. It is found that the increased NG percentage can significantly reduce soot because of the absence of C-C bond in NG and the reduced diesel fuel impingement on the surface of the piston or cylinder wall. Increasing EGR can decrease the peak combustion temperature due to the dilution effect and thermal effect, consequently maintaining RCCI at low temperature combustion region. This study also indicates that dynamic ?-T map analysis is efficient at manipulating the combustion process to mitigate the soot and NO emissions formation.     

Structure and stability of various states of the EuC and EuC2 molecules

B3LYP level density functional theory （DFT） and multiconfiguration self-consistent-field （MCSCF） level ab initio method calculations have been performed on the basis of relativistic effective core potentials to investigate the nature of EuC and EuC2 molecules. The computed results indicate that the ground states of EuC and EuC2 are ^12∑^＋ and SA2, respectively. Dissociation potential energy curves of the low-lying electronic states of EuC have been calculated using the MCSCF method, and the same level calculation on EuC2 indicates that the dissociation energy of EuC2 of ground state compares well with the available experimental data. The bond characteristic is also discussed using Mulliken populations.     

Calculation and interpretation of vibronic absorption and fluorescence spectra of the first electronic nπ* transitions of pyridine and pyrimidine

We have calculated vibronic spectra of the first electronic nπ* transitions of pyridine and pyrimidine in the isolated state using the DFT method in the Franck-Condon approximation. Vibrational spectra for the ground and excited states have been calculated in the anharmonic approximation, which allowed us to refine the assignment of normal vibrations of pyridine and pyrimidine. We have done a complete interpretation of the vibrational structure of the absorption and fluorescence spectra of pyridine and pyrimidine. It has been shown that Fermi resonances between fundamental and combination vibrations and overtones 12 and 16b + 4, 6a and 2 × 16b affect the formation of the vibrational structure of electronic spectra of pyrimidine. Good agreement between calculated and experimental spectra confirms the correctness of the models of the two molecules in their ground and excited states, which makes it possible to use the models in further investigations of various properties of these molecules in electronically excited states, e.g., tautomerism of pyrimidine bases of nucleic acids.     

Pressure Shifts and Pressure Broadening of the B and γ Bands of Oxygen

Measurements of pressure shift and pressure broadening in molecular oxygen have been made for rotational transitions in the B (1←0) and γ (2←0) vibrational bands of the b¹Σ⁺_g←X³Σ⁻_g visible electronic transition. The absorption features were measured simultaneously in two cells by photoacoustic spectroscopy using a scanning dye laser. The measurements were made with background gases of both pure oxygen and air at room temperature. The pressure shifts were all negative. The measurements show the magnitude of the pressure shift increasing with vibrational quantum number when compared with existing data for the A (0←0) band. The shifts also increase with rotational number within each vibrational band. The shifts in air are larger than in oxygen although the difference gets smaller with vibrational number. The average shifts in air for the A, B, and γ bands were 36, 11, and 0.2% higher, respectively, than in pure oxygen. The pressure broadening of the rotational lines does not change significantly with vibrational number and in general decreases with rotational number within a band. The pressure shift measurements were used by the high-resolution Doppler imager (on the Upper Atmospheric Research Satellite) to correct the Doppler wind measurements.     

Hadroproduction of ψ and Υ

We show that inclusive ψ hadroproduction cross sections andx _F -distributions are quantitatively consistent with calculations based on the lowest order \(q\bar q \to c\bar c\) andgg→ \(c\bar c\) QCD subprocesses using a duality ansatz. Data in the πN, KN, NN and \(\bar NN\) channels are considered. They provide determinations of the gluon distributions within the nucleon, the pion, and the kaon at the ψ mass scale. AvailableNN→ΥX data aty=0 are consistent with the same model, using gluon distributions appropriate to the Υ mass: predictions ofx _F -distributions are made.     

Evaluation of the Mn Lα and Lβ Spectra of Mn Metal and of Various Mn-Oxides

The Mn Lα and Lβ spectra of Mn, MnO, Mn₃O₄, Mn₂O₃, and MnO₂ have been measured. Each Mn La spectrum has been deconvoluted into two bands, Lα_A and Lα_B, and the integrated Lα_A/Lα_B intensity ratio was found to be inversely proportional to the Mn-0 inter-atomic distance, but proportional to the oxidation number. This finding tends to indicate the likelihood of crossover transition from oxygen to manganese. The intensity ratio Lβ/Lα_B of the pure metal was found to coincide closely with the statistically predicted value of 0.5. Furthermore, for Mn-metal, as well as for the oxides, the shift of the Lα_A band from the Lα_B band was found to agree with the change in the Lβ/Lα peak intensity ratio as a function of oxidation number.     

Experimental and Theoretical Study of the Electrochemical Behavior of o‐Benzoquinone and Pyrocatechol

The geometric parameters, vibrational frequencies, and the thermochemical values of o‐benzoquinone (o‐BQ), p‐benzoquinone (p‐BQ), pyrocatechol (PC), and p‐hydroquinone (p‐HQ) were computed using ab initio calculation (HF) and density functional theory (DFT) with the 6‐31G (d) and 6‐31G (d, p) basis sets, respectively. Cyclic voltammetry with a gold electrode of PC solutions in phosphate buffers at pH 7.30 showed that the standard electrode potential of half reaction for o‐BQ and PC is 0.813 V. The standard electrode potential of half reaction for o‐BQ and PC with a p‐BQ, H⁺/p‐hydroquinone (p‐HQ) reference electrode, using the solvation energies and the sum of electronic and thermal free energies of o‐BQ and PC, is consistent with the experimental one.     

Model of grain-boundary self-diffusion in α- and β-phases of titanium and zirconium

A model of the grain-boundary self-diffusion process in metals undergoing phase transitions in the solid state is proposed. The model is based on the ideas and approaches of the theory of nonequilibrium grain boundaries. It is shown that the range of application of basic relations of this theory can be extended, and they can be used to calculate the parameters of grain-boundary self-diffusion in high-temperature and low-temperature phases of metals with phase transition. Based on the constructed model, activation energies of grainboundary self-diffusion in titanium and zirconium are calculated, and their anomalously low values in the low-temperature phase are explained. The calculated activation energies of grain-boundary self-diffusion are in good agreement with experimental data.     

Preparation and Luminescent Properties of ZnO Microrods and Microtubes

Hexagonal ZnO microrods and sub-microrods have been prepared through thermal decomposition of an equimolar (0.1 M) aqueous solution of Zn(NO3)2.4H20 and (CH2)6N4 a~t 90~C for different times (10-46h). The microrods were transformed into hollow hexagonal ZnO microtubes when the growth time reached 46 h. The Raman spectra and the photoluminescent (PL) spectra were measured. The PL spectra of microrods consist of two strong narrow near-UV bands at 380 nm and 400 nm assigned to free exciton emission and exciton-exciton collision, respectively.The PL spectrum of ZnO microtubes show only one peak in the near-UV region with peak located at 380nm with FWHM of about 20nm assigned to free exciton emission. When the growth time increased, the peak intensity of near-UV band decreased.     

Research and Development of SWITRIM Code and Its Applications

The ftrst numerical simulation code package WITRIM has been developed to calculate the tritium inventory distribution and time-evolution in all sub-systems of FEB fusion reactor. The applications during recent six years indicate that it is reasonable and fully admitted by colleagues abroad. Some creative papers with new concept are published. For instance, we first time pointed out a new phenomenon of ＂tritium well depth and tritium well time＂ during the fusion reactor start-up phase. This is somewhat similar to, but quite different from the ＂iodine well depth and iodine well time＂ poisoning problem during restart-up process of a fission reactor. The authors not only proposed but also numerically solved this new phenomenon. The combination of the SWITRIM code package, user＇s guide, and application example are briefly introduced in this article.     

Structure and stability of neutral and cationic AlnO clusters

In this paper various structural possibilities for AlnO neutral and cationic isomers were investigated by using the B3LYP/6-311G（3df） method. Calculations of this paper predicted the existence of a number of previously unknown isomers. The stabilities of the AlnO （n = 2 - 7） clusters with even n are greater than those with odd n, however the stabilities Of cationic ions have the opposite odd-even alternation. The mass spectra observations of Al17O^＋ and Al19O^＋ ions support our theoretical predictions on their stabilities.