Hydrolysis of Al3+ from constrained molecular dynamics
Hydrolysis of Al3+ from constrained molecular dynamics is a scholarly work, published in 2006 in ''Journal of Chemical Physics''. The main subjects of the publication include zeolite, density functional theory, Hydrolysis constant, proton, dehydration, physical chemistry, aqueous solution, computational chemistry, molecular dynamics simulation, chemistry, ion, reaction dynamics, hydrolysis, activation energy, inorganic chemistry, reaction rate constant, molecule, kinetics, quantum biology, and deprotonation. The authors show that the free-energy difference for the hydrolysis of Al3+ in acidic conditions is at least 4kcalmol−1 higher than that in neutral condition, indicating that the hydrolysis reaction is inhibited by the presence of excess protons located around the hydrated ion, in agreement with the change of the predominant species by pH..