Car-Parrinello molecular dynamics studies of aqueous HCl and HF mixture — Aalto
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The hydroxide ion (OH-) has an unusually high mobility in water, comparable to that of the
proton. However, a consensus view of the OH-mobility mechanism and its solvation structure …

We have studied a mixture of HF and HCl molecules in water using Car− Parrinello ab initio
molecular dynamics (CPMD). We have done simulations with 1 HF and 3 HCl molecules, 3 …

Car− Parrinello molecular dynamics simulations of a hydroxyl radical in liquid water have
been performed. Structural and dynamical properties of the solvated structure have been …

Na+—C104" pairdistribution function has a maximum correspondingto the existence of ion
pairs separated by one water molecule. The Na+ has a pronounced first hydration shell with …

In this molecular dynamics study on an aqueous NaCl solution a central force model for
water was employed. The pair potentials between oxygen-oxygen, oxygen-hydrogen and …

Some of the simplest and most important reactions in water involve acids. In the case of
strong acids, like HC1, almost all of the molecules dissociate in aqueous solution to form …

A dilute solution of water in a hydrophobic solvent, such as carbon tetrachloride (CCl4),
presents an opportunity to study the rotational properties of water without the complicating …

Molecular dynamics simulations of one HCl molecule in liquid Ar at three different
thermodynamic states have been carried out. The dynamic properties of both the solute …

A classical molecular‐dynamics simulation of a 1.791 molal aqueous NaCl solution is
performed using a flexible/polarizable five‐site water model. Through an investigation of the …