- Reaction kinetics and chemical reactors

2012 ◽  
pp. 40-61
Keyword(s):  
Reaction Kinetics ◽  
Chemical Reactors

scholarly journals ReaDDy 2: Fast and flexible software framework for interacting-particle reaction dynamics

2018 ◽  
Author(s):  
Moritz Hoffmann ◽  
Christoph Fröhner ◽  
Frank Noé
Keyword(s):  
Reaction Kinetics ◽  
Reaction Dynamics ◽  
Md Simulations ◽  
Particle Interactions ◽  
Simulation Environment ◽  
Interacting Particles ◽  
Chemical Reactors ◽  
Interacting Particle ◽  
Computational Work ◽  
Crowded Environments

AbstractInteracting-particle reaction dynamics (iPRD) combines the simulation of dynamical trajectories of interacting particles as in molecular dynamics (MD) simulations with reaction kinetics, in which particles appear, disappear, or change their type and interactions based on a set of reaction rules. This combination facilitates the simulation of reaction kinetics in crowded environments, involving complex molecular geometries such as polymers, and employing complex reaction mechanisms such as breaking and fusion of polymers. iPRD simulations are ideal to simulate the detailed spatiotemporal reaction mechanism in complex and dense environments, such as in signalling processes at cellular membranes, or in nano- to microscale chemical reactors. Here we introduce the iPRD software ReaDDy 2, which provides a Python interface in which the simulation environment, particle interactions and reaction rules can be conveniently defined and the simulation can be run, stored and analyzed. A C++ interface is available to enable deeper and more flexible interactions with the framework. The main computational work of ReaDDy 2 is done in hardware-specific simulation kernels. While the version introduced here provides single- and multi-threading CPU kernels, the architecture is ready to implement GPU and multi-node kernels. We demonstrate the efficiency and validity of ReaDDy 2 using several benchmark examples. ReaDDy 2 is available at the https://readdy.github.io/ website.

Study of C2H5O2 using modulated photolysis: ultra-violet spectrum and self-reaction kinetics in the temperature range 233-363 K

1997 ◽  
Vol 94 ◽  
pp. 484-502
Author(s):  
S Fauvet ◽  
JP Ganne ◽  
J Brion ◽  
D Daumont ◽  
J Malicet ◽  
...  
Keyword(s):  
Reaction Kinetics ◽  
Ultra Violet ◽  
Temperature Range

SYNTHESIS AND REACTION KINETICS STUDY OF TRI PHENYL PHOSPHITE

2019 ◽  
Vol 2 (2) ◽  
pp. 99-106
Author(s):  
Satish M. Mane ◽  
M. Praharaj Bhatnagar ◽  
M. R. Sawant ◽  
B. N. Thorat
Keyword(s):  
Reaction Kinetics ◽  
Kinetics Study
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