A Monte Carlo simulation of the heterogeneous adsorption of hydrogen ions on metal oxides: Effect of inert electrolyte

Charging of the surface of an oxide caused by the adsorption of hydrogen ions and ions of inert 1:1 electrolyte was investigated by using grand canonical Monte Carlo simulation technique. In particular, adsorption isotherms of protons as well as of ions of the electrolyte together with the resulting charge density of the surface were obtained for different system parameters. Also, the effect of the surface energetic heterogeneity and the concentration of the background electrolyte on the isotherms and the charge density curves was examined. Furthermore, lateral interactions in the mixed adsorbed phase were taken into account in the modeling of the system behavior. The obtained results, in general, suggest that the three factors mentioned above may have substantial influence on the charging mechanism at the liquid/oxide interface.     

A simple isotherm equation for describing gas adsorption on heterogeneous microporous solids

A simple isotherm equation for describing gas adsorption on solids showing heterogeneity of microporous structure is proposed. It is shown that this equation gives a good representation of the experimental data of argon, nitrogen and benzene adsorption on different types of activated carbons. Its parameters may be used to characterize heterogeneity of microporous structure of the solids.

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Eine einfache Isotherme zur Beschreibung der Gas-Adsorption an heterogenen mikroporösen Feststoffen

Zusammenfassung Es wird eine einfache Isotherme zur Beschreibung der Gasadsorption an Feststoffen mit heterogener mikroporöser Struktur vorgeschlagen. Es wird gezeigt, daß diese Gleichung die experimentellen Daten für die Adsorption von Argon, Stickstoff und Benzol an verschiedenen Typen von Aktivkohle gut beschreibt. Die Parameter der Isotherme können zur Charakterisierung der Heterogenität der mikroporösen Struktur von Festkörpern herangezogen werden.

     

Thin-layer adsorption chromatography with mixed mobile phases. 4. Extension of Ościk's equation to heterogeneous adsorbents

In this paper the equation for thin-layer adsorption chromatography with multicomponent mobile phases, proposed by O?cik in 1965 is extended to energetically heterogeneous solid surfaces. Other forms of this equation, more convenient in practical applications, are presented. Model calculations are made for TLC with binary mobile phases according to the modified form of O?cik's equation. Finally, this equation is compared with that of Snyder.     

Sampling and metrology

The result of a measurement refers in principle only to the amount of substance actually contributing to the analytical signal. However, an appropriate definition of the measurand must include a specification of the system for which the result of the measurement should apply. All systems being inherently heterogeneous, representativity assumes importance for the metrological quality of a measurement, and the process needed to ascertain representativity is sampling. The contribution from this characteristic must be included when expressing the uncertainty of the reported value of the measurand. Representative sampling of systems that are infinite or non-uniform was developed by Pierre Gy in his Theory of Sampling. Finite systems can achieve uniformity by mechanical treatment and mixing; the heterogeneity of these systems can be characterized by a sampling constant, expressed in units of weight, for each particular species being determined. Examples of the contribution of sampling to the uncertainty of analytical results are discussed for some biological materials. Presented at the 2nd International Conference on Metrology – Trends and Applications in Calibration and Testing Laboratories, November 4–6, 2003, Eilat, Israel.     

采动诱发岩体移动破坏过程数值模拟研究

本文基于岩石介质的宏观非线性主要是由非均质性和各向异性造成的, 应用新的数值计算软件RFPA(2D), 对采动引起岩体失稳破坏的全过程进了数值模拟研究。     

Analysis of relative pressure range influence on the identification quality during computer identification of adsorption system parameters by employing the new multilayer adsorption models

The aim of this work has been to analyze the problems related to the identification of microporous structure parameters of carbonaceous materials. The new methods for microporous structure parameters identification have been explored with special focus on the influence of the analyzed relative pressure range on the reliability of parameters identification. For that purpose, the adsorption isotherm of nitrogen on active carbon for different ranges of relative pressures p/p₀ was analyzed. The conducted research was to provide for an answer to the question of whether the range of the analyzed relative pressures has any effect on the quality of adsorption system parameters identification, as well as what range of the relative pressure permits execution of the reliable identification of microporous structure parameters.     

Vortex pinning: A probe for nanoscale disorder in iron-based superconductors

The pinning of quantized flux lines, or vortices, in the mixed state is used to quantify the effect of impurities in iron-based superconductors (IBS). Disorder at two length scales is relevant in these materials. Strong flux pinning resulting from nm-scale heterogeneity of the superconducting properties leads to the very disordered vortex ensembles observed in the IBS, and to the pronounced maximum in the critical current density j_c at low magnetic fields. Disorder at the atomic scale, most likely induced by the dopant atoms, leads to “weak collective pinning” and a magnetic field-independent contribution j_c^coll. The latter allows one to estimate quasiparticle scattering rates.     

The use of renormalization for calculating effective permeability

There is a need in the numerical simulation of reservoir performance to use average permeability values for the grid blocks. The permeability distributions to be averaged over are based on samples taken from cores and from logs using correlations between permeabilities and porosities and from other sources. It is necessary to use a suitable effective value determined from this sample. The effective value is a single value for an equivalent homogeneous block. Conventionally, this effective value has been determined from a simple estimate such as the geometric mean or a detailed numerical solution of the single phase flow equation.If the permeability fluctuations are small then perturbation theory or effective medium theory (EMT) give reliable estimates of the effective permeability. However, for systems with a more severe permeability variation or for those with a finite fraction of nonreservoir rock all the simple estimates are invalid as well as EMT and perturbation theory.This paper describes a real-space renormalization technique which leads to better estimates than the simpler methods and is able to resolve details on a much finer scale than conventional numerical solution. Conventional simulation here refers to finite difference (or element) techniques for solving the single phase pressure equation. This requires the pressure and permeability at every grid point to be stored. Hence, these methods are limited in their resolution by the amount of data that can be stored in core. Although virtual memory techniques may be used they increase computer time. The renormalization method involves averaging over small regions of the reservoir first to form a new averaged permeability distribution with a lower variance than the original. This pre-averaging may be repeated until a stable estimate is found. Examples are given to show that this is in excellent agreement with computationally more expensive numerical solution but significantly different from simple estimates such as the geometric mean.     

A Sedimentological Approach to Upscaling

Optimised upscaling in reservoir simulations requires the construction of realistic petrophysical properties that are representative of the heterogeneity in the sedimentary deposits. Reservoir heterogeneities are controlled by the arrangement of various hierarchies of sedimentary facies and their internal bounding surfaces. The conventional sedimentological approach to reservoir upscaling involves subdivision and ranking of various hierarchies of architectural units and associated bounding surfaces of the reservoir sequence according to their geological significance. This global upscaling approach produces realistic scaled up models that retain both the structural and non-structural heterogeneities of the original sedimentological models. Analyses of sedimentary sequences from various depositional environments indicate that the fractional Levy model can adequately describe the heterogeneity and scaling characteristics of individual genetic sediment sequences in the clastic sedimentary system without further subdividing and ranking of the heterogeneous sequences. The heterogeneous nature of each sedimentary system can be quantified by the Levy index parameter, whereas the maximum upscaling magnitude (or upscaling index) for a particular sequence can be determined from the Levy width parameter plot. Depositional modelling mimics the sedimentary processes in a range of scales and honours hierarchies of sedimentary facies and their bounding surfaces. It can be used effectively for upgridding and upscaling in accordance with the stratigraphic framework and sedimentological models. Both the fractional Levy model and the depositional modelling provide quantitative alternatives to the conventional global sedimentological upscaling approach.     

Subgroup analysis of zero-inflated Poisson regression model with applications to insurance data

Customized personal rate offering is of growing importance in the insurance industry. To achieve this, an important step is to identify subgroups of insureds from the corresponding heterogeneous claim frequency data. In this paper, a penalized Poisson regression approach for subgroup analysis in claim frequency data is proposed. Subjects are assumed to follow a zero-inflated Poisson regression model with group-specific intercepts, which capture group characteristics of claim frequency. A penalized likelihood function is derived and optimized to identify the group-specific intercepts and effects of individual covariates. To handle the challenges arising from the optimization of the penalized likelihood function, an alternating direction method of multipliers algorithm is developed and its convergence is established. Simulation studies and real applications are provided for illustrations.