A possible construction of chemical reaction networks

The chemical reaction networks and the sequence networks represent the pathways of a complex chemical process. In order to study the pathways separately the systematization of the elementary processes included in the possible mechanism is inevitable.This systematization was realized by a special procedure based on linear algebraic methods and enabled us to select the corresponding processes from the possible mechanism. The efficiency of the procedure has been illustrated by its application to the liquid phase oxidation of ethylbenzene and the elementary processes have been selected using a computer program.     

Evaluation of the inelastic mean free path (IMFP) of electrons in polyaniline and polyacetylene samples obtained from elastic peak electron spectroscopy (EPES)

The inelastic mean free path (IMFP) of electrons was determined experimentally for selected polyaniline and polyacetylene samples with Ag and Ni references using elastic peak electron spectroscopy (EPES). The surface composition was determined by XPS and density by helium pycnometry. The high resolution hemispherical ESA-31 and ADES-400 spectrometers were used for measurements in the energy range E = 0.5–3.0 keV and E =0.4 − 1.6 keV, respectively. The integrated elastic peak intensity ratios for sample and reference were calculated using the Monte Carlo (MC) algorithm based on the electron elastic scattering cross-sections database NIST SRD64 version 3.1 and applying TPP-2M IMFPs for polymers. Surface excitation parameters (SEP) and material parameters ( _ach ) for polymers were determined, using the model of Chen, from comparison of measured and MC calculated elastic peak intensity ratios. These corrections proved to be efficient in decreasing the percentage deviations between the obtained IMFPs and the TPP-2M formula IMFPs. The elastic peak of hydrogen was observed in the EPES spectra of polymers. The experimental contribution of the hydrogen to the total elastic peak was 0.58%, while this value obtained from the MC simulations was 1.98%.      

Determination of the bitumen content in asphalt concrete using a neutron reflection method

A neutron physical method for the fast, nondestructive determination of the bitumen content in asphalt concrete has been developed. The determination is performed on cylindrical asphalt concrete samples containing desiccated rubble matrix. Using samples of ～1000 g and measuring times of 20 min, the reproducibility of the bitumen determination is ±0.15 w%, the sensitivity is 3·10^?3 g/g.     

The effects of deviations from Lorentz–Berthelot rules on the properties of a simple mixture

Generally, the parameters in the interaction potential between like molecules in a mixture can be determined in a relatively straightforward manner from the properties of the pure components. However, the determination of the parameters in the interaction potential between the unlike pairs in the mixtures is more difficult. As a result, these parameters are usually estimated from averages of the like parameters. The most common recipes are the Lorentz–Berthelot mixing rules, where the energy and molecular size parameters are presumed to be geometric and arithmetic averages, respectively. There have been some studies of the consequences of deviations from the energy rule but almost no studies of the consequences of deviations from the size rule. Here, we study the effects of deviations from both rules on the radial distribution functions of a simple mixture. We find from simulations that, for this mixture, the effect of deviations from the energy rule on the radial distribution function are rather small but that the effect of deviations from the size rule can be significant and are interesting.     

Analysis of pairwise comparison matrices: an empirical research

Pairwise comparison (PC) matrices are used in multi-attribute decision problems (MADM) in order to express the preferences of the decision maker. Our research focused on testing various characteristics of PC matrices. In a controlled experiment with university students (N=227) we have obtained 454 PC matrices. The cases have been divided into 18 subgroups according to the key factors to be analyzed. Our team conducted experiments with matrices of different size given from different types of MADM problems. Additionally, the matrix elements have been obtained by different questioning procedures differing in the order of the questions. Results are organized to answer five research questions. Three of them are directly connected to the inconsistency of a PC matrix. Various types of inconsistency indices have been applied. We have found that the type of the problem and the size of the matrix had impact on the inconsistency of the PC matrix. However, we have not found any impact of the questioning order. Incomplete PC matrices played an important role in our research. The decision makers behavioral consistency was as well analyzed in case of incomplete matrices using indicators measuring the deviation from the final order of alternatives and from the final score vector.     

A possible construction of a complex chemical reaction network

A procedure is suggested for the construction of chemical reaction networks. We define the kinetic communication as a transfer of atoms or atomic groups between two species and determine all the kinetic communications occurring in the possible mechanism of a complex chemical process. The set of kinetic communications is the basis of the communication matrices resulting in the complete network of the overall reaction.Limiting the consideration for certain types of kinetic communications we obtain the reaction subnetworks and selecting arbitrarily species among those participating in the possible mechanism we introduced the concept of the partial subnetworks which correspond to subsets of the complete network.By the simple analysis of the subnetworks it is easy to obtain the sequence network indicating the pathways via which the selected species are formed in the course of the overall process, by the transfer of chosen atoms or atomic groups.     

Phase separation in mixtures of Yukawa and charged Yukawa particles from Gibbs ensemble Monte Carlo simulations and the mean spherical approximation

The phase equilibrium of mixtures of Yukawa and charged Yukawa particles is studied by means of Gibbs ensemble Monte Carlo (GEMC) simulation method and the mean spherical approximation (MSA). The strength of the Coulomb energy compared to that of the Yukawa attraction is characterized by a coupling constant. For low coupling constants a classical vapor--liquid phase separation appears with a good agreement between GEMC and the MSA. For high coupling constant, a phase separation between a salt poor and a salt rich phase occurs that resembles the phase equilibrium behavior of the solvent primitive model.     

Trimethylsilylated N-alkyl-substituted carbamates: II. Alcoholysis of trimethylsilyl N,N-dimethylcarbamate

The reaction of trimethylsilyl N,N-dimethylcarbamate with the sterically hindered alcohol 2-methylbutan-2-ol has been studied kinetically. The reaction shows autocatalytic character, and an equation has been derived which satisfactorily describes the kinetic behaviour. A mechanism is suggested for the reaction.     

Measurement of the radioactivity of238U,232Th,226Ra,137Cs and40K in soil using direct Ge(Li) γ-ray spectrometry

Radioactivity of the nuclides²³⁸U(²³⁵U),²³²Th,²²⁶Ra,¹³⁷Cs and⁴⁰K was measured in soil by direct -ray spectrometry using Ge(Li) detector. Relative laboratory method was used. Soil was dired, powdered, sieved and put into hemetically sealed container. CCRMP certified reference materials and compounds of the above nuclides mixed with fine quartz sand were used as references. Five and four -lines were used for the determination of²³²Th and²²⁶Ra, respectively, to obtain more accurate results. The most significant interferences, caused by the limited energy resolution of the detector, were resolved. In the case of ordinary soils, using one day duration of measurement and 1 kg mass of soil,²³²Th,²²⁶Ra and⁴⁰K can be determined with less than 10% relative random error. Elevated concentrations of²³⁸U(²³⁵U) and²²⁶Ra were observed in soil samples collected around a coal-fired power plant in Ajka town, Hungary.     

Functional dependencies distorted by errors

A relational database D is given with Ω as the set of attributes. We assume that the rows (tuples, data of one individual) are transmitted through a noisy channel (or, as many times in case of the data mining applications, the observed data is distorted from the real values in a manner which we cannot know). In case of low probability of the error it may be supposed that at most one data in a row is changed by the transmission or observation. We say that is an error-correcting functional dependency if the data in A uniquely determine the data in b in spite of this error. We investigate the problem how much larger a minimal error-correcting functional dependency can be than the original one. We will give upper and lower bounds showing that it can be considerably larger than the original sizes, but the growth is only polynomial.