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Mechanical approach

Another statistical mechanical approach makes use of the radial distribution function g(r), which gives the probability of finding a molecule at a distance r from a given one. This function may be obtained experimentally from x-ray or neutron scattering on a liquid or from computer simulation or statistical mechanical theories for model potential energies [56]. Kirkwood and Buff [38] showed that for a given potential function, U(r)... [Pg.62]

The statistical mechanical approach, density functional theory, allows description of the solid-liquid interface based on knowledge of the liquid properties [60, 61], This approach has been applied to the solid-liquid interface for hard spheres where experimental data on colloidal suspensions and theory [62] both indicate 0.6 this... [Pg.62]

The non-consen>ed variable (.t,0 is a broken symmetry variable, it is the instantaneous position of the Gibbs surface, and it is the translational synnnetry in z direction that is broken by the inlioinogeneity due to the liquid-vapour interface. In a more microscopic statistical mechanical approach 121, it is related to the number density fluctuation 3p(x,z,t) as... [Pg.727]

Bethe provided the theoretical basis for understanding the scattering of fast electrons by atoms and molecules [3, 4]. We give below an outline of the quantum-mechanical approach to calculating the scattermg cross section. [Pg.1314]

The modern quantum-mechanical approach to bonding indicates... [Pg.39]

Bakowies, D., Thiel, W. Hybrid models for combined quantum mechanical and molecular mechanical approaches. J. Phys. Chem. 100 (1996) 10580-10594. [Pg.32]

The ideal way to simulate reactions (and indeed many other processes where we might wish to derive properties dependent upon the electronic distribution) would of course be to use a fully quantum mechanical approach. [Pg.632]

The vibration of molecules is best described using a quantum mechanical approach. A harmonic oscillator does not exactly describe molecular vibra-... [Pg.92]

It will be noted that these various limitations cannot be removed merely by adopting a statistical-mechanical approach rather than the original BET treatment. [Pg.49]

Johnson, Kendall and Roberts used an energy-based contact mechanics approach to understand particle adhesion. In their theory, they deviated from the earlier Derjaguin and Krupp models by assuming that tensile stresses are present... [Pg.149]

Example 3.5 Calculate the transverse modulus of the PEEK/carbon fibre composite referred to in Example 3.2, using both the simplified solid mechanics approach and the empirical approach. For PEEK = 0.36. [Pg.181]

Baldyga, J. and Bourne, J.R., 1984a. A fluid mechanical approach to turbulent mixing and chemical reaction. Part I Inadequacies of available methods. Chemical Engineering Communications, 28, 231-241. [Pg.300]

Another progress in our understanding of the ideally polarizable electrode came from theoretical works showing that the metal side of the interface cannot be considered just as an ideal charged plane. A simple quantum-mechanical approach shows that the distribution of the electron gas depends both on the charge of the electrode and on the metal-solution coupling [12,13]. [Pg.805]

A more accurate quantum mechanical approach makes use of the variational method. - The goal is the solution of the basic wave equation... [Pg.195]

Bundy, K. J. and Desai, V. H., Studies of Stress-Corrosion Cracking Behaviour of Surgical Implant Materials using a Fracture Mechanics Approach , in Corrosion and Degradation of Implant Materials, second symposium , (Eds) A. C. Fraker and C. D. Griffin, 73-90, ASTM Publication STP 859, Philadelphia (1985)... [Pg.482]

The stress corrosion resistance of maraging steel has been evaluated both by the use of smooth specimens loaded to some fraction of the yield strength and taking the time to failure as an indication of resistance, and by the fracture mechanics approach which involves the use of specimens with a pre-existing crack. Using the latter approach it is possible to obtain crack propagation rates at known stress intensity factors (K) and to determine critical stress intensity factors (A iscc) below which a crack will not propagate (see Section 8.9). [Pg.568]

Peng XF, Tien Y, Lee DJ (2001) Bubble nucleation in micro-channels statistical mechanics approach. Int J Multiphase Flow 44 2953-2964... [Pg.463]

Ab initio molecular orbital calculations are being used to study the reactions of anionic nucleophiles with carbonyl compounds in the gas phase. A rich variety of energy surfaces is found as shown here for reactions of hydroxide ion with methyl formate and formaldehyde, chloride ion with formyl and acetyl chloride, and fluoride ion with formyl fluoride. Extension of these investigations to determine the influence of solvation on the energy profiles is also underway the statistical mechanics approach is outlined and illustrated by results from Monte Carlo simulations for the addition of hydroxide ion to formaldehyde in water. [Pg.200]

Note that we can use the same statistical mechanical approach to calculate SchottslQi" pairs, Frenkel pairs, divancies (which are associated vacancies), impurity-vacancy complexes, and line dislocation-point defect complexes. [Pg.127]

So the popular polarization equations of the type (6.5) for electrochemical reactions thus acquire some physical basis. However, according to current concepts the nature of the activated state is different, and quantum-mechanical approaches must be used for a theoretical calculation of the values and These concepts are discussed in more detail in Chapter 34. [Pg.244]

Combining Classical and Quantum-Mechanical Approaches in Describing Polymer Systems... [Pg.51]


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See also in sourсe #XX -- [ Pg.429 ]




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Approaches to the Reaction Mechanism

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Continuum mechanics approach

Electronic structure quantum-mechanical approach

Fluid-mechanical approach

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Fracture Mechanics Approach to Impact

Fracture Mechanics Approach to Stress Corrosion

Fracture mechanics approach

Fracture mechanics energy balance approach

Fracture mechanics stress intensity factor approach

General Approach to Charge Transfer Mechanisms

General approach of mechanism

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Indentation fracture mechanics approach

Information Theoretic Approach to Statistical Mechanics

Linear-elastic fracture mechanics approach

Liquids classical statistical mechanics approach

Mechanical Properties of Composites Prepared Using LBL Approach

Mechanical pump approach

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Mechanics of materials approach

Mechanism-based approach

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Molecular mechanics approach

Molecular mechanics approaches, classical

Molecular mechanics valence bond approach

Molecular mechanics—Poisson Boltzmann surface area approach

Molecular structures statistical mechanical approach

Monte Carlo-quantum mechanical approach

Oligomer approach mechanism

Other Approaches to the Investigation of Anodic Dissolution Kinetics and Mechanisms

Quantitative approach to mechanisms and reactivity in the case of aromatic substitution. Termination steps

Quantum mechanical approach to the

Quantum mechanical approaches

Quantum mechanical charge field approach

Quantum mechanics Hamiltonian approach

Quantum mechanics approaches

Reaction mechanisms dynamic approach

Reaction mechanisms static approach

Siting quantum mechanical approach

Special Quantum Mechanical Approaches

Static Approach to the Mechanical Stability

Statistical Mechanical Approach to Rubber Elasticity

Statistical Mechanics Approach

Statistical mechanical approach, polymer

Statistical mechanical approach, polymer adsorption

Statistical-mechanical approach

Structure classical statistical mechanics approach

Tension Mechanical Approach

The Continuum Mechanical Approach

The Statistical Mechanics Approach

Virtual mechanism approach

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