Heuristic control of kinetic energy in dynamic reaction coordinate calculations

2013 ◽  
Vol 34 (21) ◽  
pp. 1835-1841 ◽  
Author(s):  
Arnim Hellweg
Keyword(s):  
Kinetic Energy ◽  
Reaction Coordinate ◽  
Dynamic Reaction

Dynamic Reaction Coordinate Analysis: An Application to SiH4 + H- .fwdarw. SiH5-

1995 ◽  
Vol 99 (21) ◽  
pp. 8462-8471 ◽  
Author(s):  
Tetsuya Taketsugu ◽  
Mark S. Gordon
Keyword(s):  
Reaction Coordinate ◽  
Dynamic Reaction

Numerical Simulation of the Mechanical Structure of a Helmet Motorcyclist

2013 ◽  
Vol 856 ◽  
pp. 368-372 ◽  
Author(s):  
Bessai Naïma ◽  
Boudjemaa Fatiha ◽  
Lounis Mourad ◽  
Baumgartner Danie
Keyword(s):  
Numerical Simulation ◽  
Kinetic Energy ◽  
Road Safety ◽  
Main Function ◽  
Dynamic Reaction ◽  
Modern Life ◽  
High Importance ◽  
Protective System ◽  
Shock Impact ◽  
The Impact

Road safety is of high importance in our modern life in terms of social and economic. The helmet is the head protective system the most common used. Their main function is to reduce or prevent damage that may occur during an impact due to an accident. The head will be better protected if the more important quantity of the energy caused by the kinetic energy of the impact is absorbed by the helmet. The greater part of the impact energy should be absorbed by the deformations of the different layers of the helmet. The analytic equations of the model of the helmet parts show a realistic dynamic reaction of the different layers after the shock impact. These results will permit a better comprehension of the helmet behaviour to violent impact and the energy distribution in the different layers so a better optimisation of the head helmet in the future.

A novel synthetic strategy for magnetite-type compounds. A combined experimental and DFT-computational study

2015 ◽  
Vol 17 (32) ◽  
pp. 20522-20529 ◽  
Author(s):  
Luigi Cigarini ◽  
Davide Vanossi ◽  
Federica Bondioli ◽  
Claudio Fontanesi
Keyword(s):  
Benzyl Alcohol ◽  
Computational Study ◽  
Early Stage ◽  
Reaction Coordinate ◽  
Dynamic Reaction ◽  
Synthetic Strategy

The dynamics of the early stage reaction between benzyl alcohol and Fe(acetylacetonate)3 is studied by exploiting the Dynamic Reaction Coordinate (DRC) approach, at the PBE0/6-31G* level of theory.

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