Resumenes de las Presentaciones Murales
Size dependent structure and dipole moment of KI(H2O)n,
(n = 5, 10 and 42) clusters: a theoretical approach
G. Moriena, M.C. González Lebrero, E. Marceca and D. Estrin
INQUIMAE - DQIAQF FCEN (UBA)
Abstract
Gas-phase metal halides as KI are neutral molecules with low charge separation. On the other hand,
fully solvated KI in the bulk phase experiences a total charge separation
K+(sv)--I-(sv). Some questions arises upon these facts. How is the relation
between the number of molecules and the equilibrium distance K--I? Is this relation monotonous? In
this work we study the structure and dipole moment of
KI(H2O)n with n = 5, 10 and 42. Molecular
dynamic simulations were performed with two different potentials: a hybrid QM-MM method and one
based on classic potentials. We used a non-boltzmann umbrella sampling method in other to cover
phase space regions which have a low probability to be visited for the system.
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