Simple theoretical models of elimination reactions on polar catalysts; Dehydration reactivity of secondary alcohols on acidic and basic catalysts

1985 ◽  
Vol 50 (4) ◽  
pp. 920-929 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Experimental Data ◽  
Quantum Chemical ◽  
Theoretical Models ◽  
Aliphatic Alcohols ◽  
Secondary Alcohols ◽  
Carbonium Ion ◽  
Dehydration Reactions ◽  
Aromatic Alcohols ◽  
Basic Catalysts ◽  
Simple Models

CNDO/2 calculations for simple models of adsorption and dehydration reactions of secondary aliphatic and aromatic alcohols on polar catalysts are presented. The models involve selected stages of elimination mechanisms of various types (E1, E2 and E1cB elimination). Calculated quantum chemical quantities were correlated with reported experimental data. It is shown that reactivities for the series of substituted phenylethanols correlate very well with the ease of carbonium ion formation. In the case of aliphatic alcohols, calculated quantities correlate generally with the reactivities on SiO2 and are in anticorrelation with the reactivities on Al2O3.NaOH.

Simple theoretical models for elimination reactions on polar catalysts; Generalization of reactivities in series of chloroalkanes, alcohols, amines and thiols

1982 ◽  
Vol 47 (7) ◽  
pp. 1911-1922 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Experimental Data ◽  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Theoretical Models ◽  
In Series ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models od adsorption of chloroalkane, alcohol, amine and thiol molecules on the surface of polar catalysts. The calculated values of selected quantum chemical quantities describing the properties of Cα-X and Cβ-HA bonds were correlated with reported experimental reactivities. Very good correlations with experimental data were obtained for quantum chemical quantities relating to the Cα-X bond. The results of calculations are discussed in relation to the reaction mechanism and the type of surface catalytic centres participating in the reaction.

TEMPERATURE DEPENDENCE BEHAVIOR OF ELECTRICAL RESISTIVITY IN NOBLE METALS AT LOW TEMPERATURES

2014 ◽  
Vol 5 (3) ◽  
pp. 982-992 ◽  
Author(s):  
M AL-Jalali
Keyword(s):  
Experimental Data ◽  
Electrical Resistivity ◽  
Temperature Dependence ◽  
Concentration Dependence ◽  
Low Temperatures ◽  
Noble Metals ◽  
Phonon Scattering ◽  
Theoretical Models ◽  
Residual Resistivity ◽  
Electron Phonon Scattering

Resistivity temperature – dependence and residual resistivity concentration-dependence in pure noble metals(Cu, Ag, Au) have been studied at low temperatures. Dominations of electron – dislocation and impurity, electron-electron, and electron-phonon scattering were analyzed, contribution of these mechanisms to resistivity were discussed, taking into consideration existing theoretical models and available experimental data, where some new results and ideas were investigated.

Simple theoretical models for elimination reactions on polar catalysts; The reactivity of halogeno-, hydroxy-, amino- and mercaptopropane

1982 ◽  
Vol 47 (8) ◽  
pp. 2180-2189 ◽  
Author(s):  
Jiří Sedláček
Keyword(s):  
Theoretical Models ◽  
Molecular Orbitals ◽  
Localized Molecular Orbitals ◽  
Hydroxy Amino ◽  
Elimination Reactions ◽  
Simple Models

CNDO/2 calculations have been made for simple models of the adsorption of (CH3)2CHZ molecules (Z = Cl, OH, NH2, and SH) on the surface of polar catalysts. The results of these calculations and their interpretation by the method of configuration analysis in terms of uniformly localized molecular orbitals made it possible to explain satisfactorily a series of experimental facts. The mechanism and stereoselectivity of the reaction as well as reactivity trends for the series of the molecules studied are discussed.

F-CENTER IMPACT ON PHOTOELECTROCHEMICAL PROPERTIES IN HEMATITE

2010 ◽  
Vol 24 (18) ◽  
pp. 1963-1970 ◽  
Author(s):  
ARVIDS STASHANS ◽  
RICHARD RIVERA
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Oxygen Vacancy ◽  
Quantum Chemical ◽  
Vacancy Defect ◽  
Chemical Model ◽  
Photoelectrochemical Properties ◽  
Structural And Optical Properties ◽  
F Center ◽  
Quantum Chemical Model

Structural and optical properties of F-center (two electrons trapped by an oxygen vacancy) defect in hematite have been studied using a quantum-chemical model. Calculated absorption energies, 0.9 eV and 3.6 eV, are discussed in terms of the available experimental data. An explanation for the origin of experimentally observed electron depletion in hematite is proposed.

Modeling and Experimental Validation of the Effective Bulk Modulus of a Mixture of Hydraulic Oil and Air

2014 ◽  
Vol 136 (5) ◽  
Author(s):  
Hossein Gholizadeh ◽  
Doug Bitner ◽  
Richard Burton ◽  
Greg Schoenau
Keyword(s):  
Experimental Data ◽  
Bulk Modulus ◽  
Theoretical Models ◽  
Operating Conditions ◽  
Air Bubbles ◽  
Pressure Sensitivity ◽  
Hydraulic Oil ◽  
Effective Bulk Modulus ◽  
Experimental Apparatus ◽  
Major Factors

It is well known that the presence of entrained air bubbles in hydraulic oil can significantly reduce the effective bulk modulus of hydraulic oil. The effective bulk modulus of a mixture of oil and air as pressure changes is considerably different than when the oil and air are not mixed. Theoretical models have been proposed in the literature to simulate the pressure sensitivity of the effective bulk modulus of this mixture. However, limited amounts of experimental data are available to prove the validity of the models under various operating conditions. The major factors that affect pressure sensitivity of the effective bulk modulus of the mixture are the amount of air bubbles, their size and the distribution, and rate of compression of the mixture. An experimental apparatus was designed to investigate the effect of these variables on the effective bulk modulus of the mixture. The experimental results were compared with existing theoretical models, and it was found that the theoretical models only matched the experimental data under specific conditions. The purpose of this paper is to specify the conditions in which the current theoretical models can be used to represent the real behavior of the pressure sensitivity of the effective bulk modulus of the mixture. Additionally, a new theoretical model is proposed for situations where the current models fail to truly represent the experimental data.

scholarly journals IMPROVEMENT OF THE ROUGHNESS FORECASTING MODEL OF COATING OF NON-RIGID ROAD PAVEMENT COATING

2021 ◽  
Vol 4 (164) ◽  
pp. 71-76
Author(s):  
A. Batrakova ◽  
H. Sarkisian ◽  
E. Zakharova
Keyword(s):  
Experimental Data ◽  
Service Life ◽  
Pearson Correlation ◽  
Safety Margin ◽  
Calculated Data ◽  
Statistical Processing ◽  
Theoretical Models ◽  
Rigid Pavement ◽  
Improved Model ◽  
Over Time

To ensure safe, comfortable driving at high speeds, a strong, even surface is required for the entire life of the pavement. In this regard, the issue of predicting changes in the equality of coverage over time is very important. The article considers the peculiarities of changing the longitudinal equality of the road surface. Purpose is to improve the model of forecasting the equality of non-rigid pavement. Methods – analytical and experimental. The analysis of existing decisions on the issue of forecasting the equality of coverage is performed. The most important factors influencing the change in the equality of road coverage have been identified. Based on the analysis of theoretical models and a number of experimental data, an improved model for predicting the equality of coverage of non-rigid pavement is proposed. MathCAD and MS Excel were involved in the development of an improved model that takes into account the most important factors. The model of change of coverage roughness, where increase in the roughness index over time is considered as a function of such parameters, is improved: the modulus of pavement elasticity (actual or required); the number of load cycles for t years of pavement operation; the share of trucks in the traffic flow; the factor of safety margin of the pavement structure. The adequacy of the developed model of changing the roughness of coverage is confirmed by statistical processing of experimental data obtained by the thesis author and other researchers on public roads with different service life, and calculated data under the theoretical model. The Pearson correlation coefficient between experimental and calculated data is more than 0.95, which indicates the adequacy of the developed model. Compared to the well-known models of forecasting coverage roughness, the improved model allows to apply a wider range of values of the general equivalent modulus of elasticity of pavement design (from 100 MPa to 600 MPa) and to receive forecast values of roughness for service life of non-rigid pavement over 5 years.

Extracting hydrophobic free energies from experimental data: relationship to protein folding and theoretical models

Biochemistry ◽  
1991 ◽  
Vol 30 (40) ◽  
pp. 9686-9697 ◽  
Author(s):  
Kim A. Sharp ◽  
Anthony Nicholls ◽  
Richard Friedman ◽  
Barry Honig
Keyword(s):  
Experimental Data ◽  
Protein Folding ◽  
Theoretical Models ◽  
Free Energies
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