Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review
Control of isomerization in ensembles of nonrigid molecules based on classical and quantum-mechanical models, LiCN. / Efimov, Alexander A.; Ananyevskiy, Mikhail S.; Borondo, Florentino; Benito, Rosa M.; Fradkov, Alexander L.; Yakubovich, Dmitry V.
20th European Conference on Modelling and Simulation: Modelling Methodologies and Simulation Key Technologies in Academia and Industry, ECMS 2006. 2006. p. 495-500.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Research › peer-review
}
TY - GEN
T1 - Control of isomerization in ensembles of nonrigid molecules based on classical and quantum-mechanical models, LiCN
AU - Efimov, Alexander A.
AU - Ananyevskiy, Mikhail S.
AU - Borondo, Florentino
AU - Benito, Rosa M.
AU - Fradkov, Alexander L.
AU - Yakubovich, Dmitry V.
PY - 2006/12/1
Y1 - 2006/12/1
N2 - 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.
AB - 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.
KW - Density matrix
KW - Intramolecular dynamics
KW - Isomerization
KW - LiCN
KW - Nonlinear control
KW - Potential energy surface
KW - Quantum control
KW - Schrodinger equation
UR - http://www.scopus.com/inward/record.url?scp=84857751476&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:84857751476
SN - 0955301807
SN - 9780955301803
SP - 495
EP - 500
BT - 20th European Conference on Modelling and Simulation
T2 - 20th European Conference on Modelling and Simulation: Modelling Methodologies and Simulation Key Technologies in Academia and Industry, ECMS 2006
Y2 - 28 May 2006 through 31 May 2006
ER -
ID: 37779877