Control of isomerization in ensembles of nonrigid molecules based on classical and quantum-mechanical models, LiCN

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

Результат исследований: Публикации в книгах, отчётах, сборниках, трудах конференцийстатья в сборнике материалов конференциирецензирование

1 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Название основной публикации20th European Conference on Modelling and Simulation
Подзаголовок основной публикацииModelling Methodologies and Simulation Key Technologies in Academia and Industry, ECMS 2006
Страницы495-500
Число страниц6
СостояниеОпубликовано - 1 дек 2006
Событие20th European Conference on Modelling and Simulation: Modelling Methodologies and Simulation Key Technologies in Academia and Industry, ECMS 2006 - Bonn, Sankt Augustin, Германия
Продолжительность: 28 мая 200631 мая 2006

конференция

конференция20th European Conference on Modelling and Simulation: Modelling Methodologies and Simulation Key Technologies in Academia and Industry, ECMS 2006
СтранаГермания
ГородBonn, Sankt Augustin
Период28/05/0631/05/06

Предметные области Scopus

  • Моделирование и симуляция

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