Pure and Applied Chemistry

Abstract: The motion of diatomic ions in moderately dense fluids under the action of an electrostatic field is studied through a nonequilibrium molecular dynamics simulation method. The method simulates the motion of the ions and the fluid molecules that constitute their immediate environment. Thus, effectively, the dissipation of the excess energy of the ions is reproduced leading to steady drift motion. Results revealed the effect of the fluid density on mobility, ion-effective temperatures and diffusion coefficients parallel and perpendicular to the field at various field strengths for a model diatomic ion in Ar. Extension of the method to dense fluids and to polyatomic ions and neutral molecules is discussed.