Reaction Rate Theory And Rare Events

Author: Baron Peters
Publisher: Elsevier
ISBN: 0444594701
Size: 54.80 MB
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The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies.

Ab Initio Investigation Of Ground States And Ionic Motion In Particular In Zirconia Based Solid Oxide Electrolytes

Author: Julian Arndt Hirschfeld
Publisher: Forschungszentrum J├╝lich
ISBN: 3893368973
Size: 54.75 MB
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The Transition State Theory (TST) describes the reaction rates of rare events like
elemental chemical reactions (e.g. catalytic reaction of hydrogen and oxygen on
the surface of fuel cell electrodes) and diffusion processes in solid states (e.g.
oxygen ion diffusion in YSZ). It describes these processes on basis of a quasi-
equilibrium between the reactant species and the transition-state species by
assuming that the density of the Figure 4.1.: Schematic view of the 3N
dimensional phase ...

Advances In Chemical Physics

Author: Ilya Prigogine
Publisher: John Wiley & Sons
ISBN: 0470142030
Size: 40.11 MB
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The rate of change of the atomic charge distribution along the reaction coordinate
was found to have a major effect on the dynamics. In the region of the barrier the
reaction was found to be characterized by nonadiabatic solvation, in which
solvent configurations are frozen and fail to maintain a rapid adiabatic
equilibrium with the solute. These and other factors controlling the dynamics
were revealed by the trajectory calculations. In later rare-event calculations of the
same reaction in ...

High Performance Computing In Science And Engineering 04

Author: Egon Krause
Publisher: Springer Science & Business Media
ISBN: 3540265899
Size: 78.25 MB
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One of the reasons is that for many reactions, the passage through a reaction
channel is a rare event on the time scale of the fastest nuclear motions (vibrations
). In other words, the molecule is trapped most of the time in the valleys of the
potential energy surface. On the other hand, much is known how the shape of the
potential energy landscape affects reaction rates: this connection is made by
transition state theory. A transition state is the highest point on a minimum energy
path ...

Advanced Computer Simulation Approaches For Soft Matter Sciences

Author: Christian Holm (Ph. D)
Publisher: Springer Verlag
Size: 52.99 MB
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Keywords Computer simulation, Rare events, Rate constant, Reaction
mechanism, Transition pathway Contents List of Abbreviations and Symbols 168
1 Rare Events in Complex Systems 169 2 Exploring (Free) Energy Landscapes
173 2.1 Saddle Point Search Algorithms 176 2.2 Nudged Elastic Band Method
177 2.3 Action-Based Methods 180 2.4 Coarse Molecular Dynamics 182 2.5
Metadynamics 183 3 Transition State Theory 185 3.1 Reaction Rate Constants
186 3 .2 TST ...

Fundamental Concepts In Heterogeneous Catalysis

Author: Jens K. N?rskov
Publisher: John Wiley & Sons
ISBN: 111889202X
Size: 16.65 MB
Format: PDF
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This leadsto very simple expressions for the rate constants and gives
reasonablerate constants forthose systems for which the underlying assumptions
are not violated. Adsorbates ... Amajority ofstudies in theoretical catalysis focus (
4.31) (4.32) on predefined elementary reactions, forwhich the ISand FS 4Rate
Constants 4 1TheTimescale Problem in Simulating Rare Events 2Transition State
Theory 4 3 Recrossings and Variational Transition State 4 Harmonic Transition
State Theory.

Advances In Chemical Physics

Author: I. Prigogine
Publisher: Wiley-Interscience
ISBN: 9780471120025
Size: 57.41 MB
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EXAMPLE: DESORPTION FROM SURFACES The first application of rare-event
theory to processes occurring at surfaces was a computation of the thermal rate
of desorption of single xenon atoms from a platinum surface carried out by ...
EXAMPLE: SIMPLE REACTIONS IN SOLUTION By using the rare-event method
one may simulate reactions in solution and include the motions of the reacting
molecules, the motions of the solvent molecules, and all the interactions among

Physics Briefs

Size: 49.79 MB
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See Entry 101535 infrared singularities cancellation in reaction rates at finite
temperature. See Entry 101536 Trilinear ... theory,. stochastic. processes,. and.
statistics. [see. also. 05. Statistical. physics]. 101214 Replica tridt to ulmlate
means of absolute values: appliutions to stochastic equations. Kurchan. J. (Dipt.
di Fisica. L'niv. di Roma. La Sapienza (italy); lNl-N. Sezione di Roma (ltaly)). J.
Phys, A (London). Math Gen. ... Shadowing. rare events. and rubber bands. A
variational Verlet ...

Ultrasonics International 91

Author: Yong Zhou
Publisher: Elsevier
ISBN: 1483140830
Size: 58.25 MB
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Keywords: acoustical cavitation; sonoluminescence; heat theory; new electrical
theory According to many experiments, neither sonochemical reaction nor
sonoluminescence (SL) are observed at the vapour cavitation. But other high ...
According to cavitation bubbles holograms [5], formation of the chock waves in
the ultrasonics fields, to our mind, is a rare event and the chock waves number is
very small in comparison with the whole cayitation bubbles number. For example,
at 20 kHz ...