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

scholarly journals The Effects of Trace Metal Cations on the High Temperature Reactions of an Halloysite Mineral

2021 ◽  
Author(s):  
◽  
Susan Margaret Maciver
Keyword(s):  
Experimental Data ◽  
High Temperature ◽  
Rate Constants ◽  
Theoretical Models ◽  
Solid State Reactions ◽  
Free Energies ◽  
Reaction Sequence ◽  
X Ray ◽  
Sodium Calcium ◽  
High Temperature Reactions

<p>This thesis describes a kinetic study of the high temperature solid state reactions of a well characterized halloysite mineral and five of its cation-saturated forms, the cations used being sodium, calcium, manganese, copper and iron (Ill). The reaction sequence may be represented by the idealised equations: The formation of mullite from metakaolinite has been studied in the temperature range 1020° - 1200°C, by X-ray analysis. Comparison of the experimental data with several theoretical models suggests that up to 90% conversion the reaction takes place by exponential nucleation followed by crystal growth. There is, however, some evidence for diffusion occurring as a rate controlling process, especially at high degrees of conversion to mullite. The rate constants and experimental thermodynamic functions have been evaluated for all halloysite samples. The free energies of activation (111-128 k cal.mole-1) and the rate constants are independent of the starting materials, but the enthalpies of activation (51-118 k cal.mole-1) and the entropies of activation (0 to -50 cal.deg.-1 mole-1) are not.</p>

scholarly journals The Effects of Trace Metal Cations on the High Temperature Reactions of an Halloysite Mineral

2021 ◽  
Author(s):  
◽  
Susan Margaret Maciver
Keyword(s):  
Experimental Data ◽  
High Temperature ◽  
Rate Constants ◽  
Theoretical Models ◽  
Solid State Reactions ◽  
Free Energies ◽  
Reaction Sequence ◽  
X Ray ◽  
Sodium Calcium ◽  
High Temperature Reactions

<p>This thesis describes a kinetic study of the high temperature solid state reactions of a well characterized halloysite mineral and five of its cation-saturated forms, the cations used being sodium, calcium, manganese, copper and iron (Ill). The reaction sequence may be represented by the idealised equations: The formation of mullite from metakaolinite has been studied in the temperature range 1020° - 1200°C, by X-ray analysis. Comparison of the experimental data with several theoretical models suggests that up to 90% conversion the reaction takes place by exponential nucleation followed by crystal growth. There is, however, some evidence for diffusion occurring as a rate controlling process, especially at high degrees of conversion to mullite. The rate constants and experimental thermodynamic functions have been evaluated for all halloysite samples. The free energies of activation (111-128 k cal.mole-1) and the rate constants are independent of the starting materials, but the enthalpies of activation (51-118 k cal.mole-1) and the entropies of activation (0 to -50 cal.deg.-1 mole-1) are not.</p>

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 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.

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 A thermodynamic description of metastable c-TiAlZrN coatings with triple spinodally decomposed domains

2017 ◽  
Vol 53 (2) ◽  
pp. 85-93 ◽  
Author(s):  
J. Zhou ◽  
L. Zhang ◽  
L. Chen ◽  
Y. Du ◽  
Z.K. Liu
Keyword(s):  
Experimental Data ◽  
Phase Equilibria ◽  
First Principles ◽  
Thermodynamic Description ◽  
Quantitative Description ◽  
Experimental Phase Equilibria ◽  
Free Energies ◽  
Calphad Technique ◽  
Important Input ◽  
Good Agreement

A critical thermodynamic assessment of the metastable c-TiAlZrN coatings, which are reported to spinodally decompose into triple domains, i.e., c-TiN, c-AlN, and c-ZrN, was performed via the CALculation of PHAse Diagram (CALPHAD) technique based on the limited experimental data as well as the first-principles computed free energies. The metastable c-TiAlZrN coatings were modeled as a pseudo-ternary phase consisting of c-TiN, c-AlN and c-ZrN species, and described using the substitutional solution model. The thermodynamic descriptions for the three boundary binaries were directly taken from either the CALPHAD assessment or the first-principles results available in the literature except for a re-adjustment of the pseudo-binary c-AlN/c-ZrN system based on the experimental phase equilibria in the pseudo-ternary system. The good agreement between the calculated phase equilibria and the experimental data over the wide temperature range was obtained, validating the reliability of the presently obtained thermodynamic descriptions for the c-TiAlZrN system. Based on the present thermodynamic description, different phase diagrams and thermodynamic properties can be easily predicted. It is anticipated that the present thermodynamic description of the metastable c-TiAlZrN coatings can serve as the important input for the later quantitative description of the microstructure evolution during service life.

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.

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