Control of isomerization in classical ensembles of nonrigid molecular systems, LiCN

The problem of controlling isomerization in classical ensembles of small polyatomic non-rigid molecules is studied and analyzed. We use the LiNC/LiCN molecular system as a working example. Two methods of control of isomerization in the classical ensemble of LiNC/LiCN molecular system based on control of full energy and on changing of a minimum energy path profile and of configuration of potential energy surface for certain "representative" molecule are described and analyzed by computer simulation for classical canonical ensemble. Both control algorithms are designed using speed-gradient principle. Problems of "representative" molecule selection and of control efficiency estimation are discussed. It is shown that designed control algorithms are rather efficient (approximately 2 times more efficient than intensive equilibrium heating).