The Determination of Vibrational Frequencies in H-Bonded Liquids from Molecular Dynamics Simulations
Molecular Dynamics (MD) computer simulations have become an increasingly important method in the field of liquid studies. In these simulations the atoms and molecules of a chemical system are represented by point masses and rigid bodies moving under the influence of their mutual interactions according to the laws of classical mechanics. The primary input to a simulation is of course the set of potentials (usually called the model) describing the microscopic interactions between the particles in the system. Many such models have been developed in recent years, especially for water and other hydrogen bonded systems.
KeywordsMolecular Dynamics Molecular Dynamics Simulation Vibrational Frequency Hydration Water Molecular Dynamics Study
Unable to display preview. Download preview PDF.
- Bopp P, Okada I, Ohtaki H and Heinzinger K (1985) A Molecular Dynamics Study of the Structure of an LiCl-4 H2O Solution. Z.Naturforsch. 40a, 116Google Scholar
- Eriksson A Kristiansson O, (1986) personal communication Heinzinger K (1985) Computer Simulations of Aqueous Elektrolyte Solutions. Physica 131B, 196Google Scholar
- Jancsó G, Bopp P Heinzinger K (1986) Molecular Dynamics Simulation of Ionic Hydration. Acta Chim. Hungarica 121, 27Google Scholar
- Kleeberg H, Heinje G Luck WAP (1987) Influence of Alkali Cations on the Infrared Spectra of Water Molecules in Aprotic Solvents. J.Phys.Chem., in pressGoogle Scholar
- Luck WAP (1974) Structure of Water and Aqueous Solutions, Verlag Chemie, Physik Verlag, Weinheim FRGGoogle Scholar
- Pálinkás G, Hawlicka E Heinzinger K (1987) A Molecular Dynamics Study of Liquid Methanol with a Flexible Three Site Model, in pressGoogle Scholar
- Schiöberg D and Luck WAP (1979) Infrared Studies of Water in Complexes. J.C.S Faraday I 75, 762Google Scholar
- Spohr E, Probst M M and Heinzinger K, work in progressGoogle Scholar
- van der Maarel J R C, de Boer H R M W, de Bleijser J, Bedeaux D and Leyte J C (1987) On the Structure and Dynamics of Water in AICI3 from H, D, 17O and 27A1 Nuclear Magnetic Relaxation. J.Chem.Phys. in pressGoogle Scholar
- Yamagutchi T, Ohtaki H, Spohr E, Palinkas G, Heinzinger K and Probst M M (1986) Molecular Dynamics and X-ray Diffraction Study of Aqueous Beryllium(II) Chloride Solutions. Z.Naturforsch. 41a, H75Google Scholar