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Molecular dynamics calculation of activation volumes
Phys. Chem. Chem. Phys., 2011We propose a novel approach toward calculating activation and reaction volumes based on MD simulations of reaction systems. The accuracy of the calculated volumes, verified by the comparison to the experimental data, is suitable for quantitative analysis of the experimental volumes of activations in terms of structural parameters of the corresponding ...
Elna, Deglint +5 more
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Be the Volume: A Classroom Activity to Visualize Volume Estimation
PRIMUS, 2011Abstract A hands-on activity can help multivariable calculus students visualize surfaces and understand volume estimation. This activity can be extended to include the concepts of Fubini's Theorem and the visualization of the curves resulting from cross-sections of the surface.
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The activation volumes of reversal in ultrafine particles
IEEE Transactions on Magnetics, 1990Measurements of the activation volume of reversal and the fluctuation field of a system of ultrafine cobalt particles are reported. The measurements were performed in a range of applied fields so as to enable a comparison to be made with theoretical models which are often applied to more complex materials, such as NdFeB magnets. The values obtained for
A.M. de Witte, K. O'Grady
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Location and volume of the active site of chymotrypsin
Biochemistry (Moscow), 2007The active site of chymotrypsin molecule (approximated by a sphere with radius of 20 A) was taken as the largest cavity on the enzyme surface. The volume inside the approximating sphere is sufficient for placement of 95% of non-hydrogen atoms of the enzyme.
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Surface reconstruction accuracy for active volume intersection
Pattern Recognition Letters, 1996Volume intersection algorithms reconstruct 3D objects from 2D silhouettes. Reconstruction accuracy and speed are strongly affected by the choice of the viewpoints. This paper shows that recent theoretical developments make it possible to define a surface reconstruction accuracy that only depends on the reconstructed object.
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“Phantom Activation Volumes” Are Indeed Real Activation Volumes
The Journal of Physical Chemistry A, 2002Christian F. Weber, Rudi van Eldik
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Activation energy and activation volume in electrode kinetics
Electrochimica Acta, 1968Abstract A unified treatment of activation energy and activation volume is developed, based upon absolute reaction-rate theory. The treatment is generalized to include complex higher-order charge-transfer mechanisms. Rigorous equations are derived for the standard enthalpy and standard volume of activation. The common experimental quantities are then
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The Pressure Dependence of the Activation Volume
Canadian Journal of Chemistry, 1971The analysis of the pressure dependence of the activation volume, (∂ΔV*/∂P)T, in terms of ion-dielectric theory has been performed. The values of (∂ΔV*/∂P)T obtained on this basis are in good agreement with those found for the hydrolyses of organic halides. These results further indicate that contributions to (∂ΔV*/∂P)T arising from compression of the
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Volumes of Activation for Diffusion in Solids
The Journal of Chemical Physics, 1958Activation volumes for the following simple models of lattice defects are calculated: (a) simple vacancy in a monatomic lattice, (b) simple vacancy with elastic theory of relaxation, (c) Schottky defect in an ionic crystal with dielectric theory of relaxation, (d) surface tension model of a vacancy in a metal, (e) elastic sphere model of an ...
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The Journal of Physical Chemistry A, 2000
Kevin A. Swiss, Raymond A. Firestone
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Kevin A. Swiss, Raymond A. Firestone
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