ecms_neu_mini.png

Digital Library

of the European Council for Modelling and Simulation

 

Title:

Control Of Isomerization In Ensembles Of Nonrigid Molecules based on Classical and Quantum-mechanical Models, LiCN

Authors:

Alexander A. Efimov, Florentino Borondo, Alexander L. Fradkov Mikhail S. Ananyevskiy, Rosa M. Benito, Dmitry V. Yakubovich

Published in:

 

 

(2006).ECMS 2006 Proceedings edited by: W. Borutzky, A. Orsoni, R. Zobel. European Council for Modeling and Simulation. doi:10.7148/2006 

 

ISBN: 0-9553018-0-7

 

20th European Conference on Modelling and Simulation,

Bonn, May 28-31, 2006

 

Citation format:

Efimov, A. A., Ananyevskiy, M. S., Borondo, F., Benito, R. M., Fradkov, A. L., & Yakubovich, D. V. (2006). Control Of Isomerization In Ensembles Of Nonrigid Molecules based on Classical and Quantum-mechanical Models, LiCN. ECMS 2006 Proceedings edited by: W. Borutzky, A. Orsoni, R. Zobel (pp. 495-500). European Council for Modeling and Simulation. doi:10.7148/2006-0495

DOI:

http://dx.doi.org/10.7148/2006-0495

Abstract:

In this paper we report some investigations on the problem of controlling isomerization for small polyatomic non–rigid molecules, using the LiNC/LiCN system as an example. Two methods of control in the classical ensemble of LiNC/LiCN system are described and analyzed by performing computer simulations for the corresponding canonical ensemble. The first method is based on controlling the total energy. The second one is based on changing the minimum energy path profile, and the potential energy surface for a certain “representative” configurations of the molecule. The algorithm used in both cases is based on the speed–gradient principle. The control function obtained in

the classical mechanical study, with the total energy control algorithm, is subsequently applied to the quantum mechanical ensemble of LiNC/LiCN molecules. The quantum mechanical calculations are carried out within a finite basis approximation, consisting of 14 energy levels and the corresponding

eigenfunctions. A comparison between the simulation results for the classical and quantum models shows a reasonable similarity in the performance on the control.

Full text: