Abstract
The problem of molecular motions in liquids can be approached in two complementary ways: by molecular dynamics calculations, and by spectroscopic experiments. In molecular dynamics, one considers an assembly of N (typically N = 500) rigid molecules i,assumes intermolecular pair potentials, chooses boundary and initial conditions (i.e. the volume and the energy) and solves numerically the 6N coupled equations of motion. Using these results one can in principle calculate any physical quantity associated with the system (equilibrium as well as time dependent quantities). In practice, however, the method is limited by computer memory and time; in other words, by the fact that (i) the tested volume of sample is always very small (N is always small compared to the number of particles in a real sample) and (ii) the time scale is also relatively small (the number of integration steps is necessarily finite). As a consequence, this method cannot, a priori, be very good to test long range and long time phenomena as described for example, by critical phenomena theory and hydrodynamic theory. The other limitation of the method is the restriction to pair potentials and to classical mechanics. Consequently, important phenomena such as vibrations cannot be included since a quantum description is then required. The main interest of the molecular dynamics method is to give typical results which can be compared to experimental results obtained on real liquids. The molecular dynamics problem is treated in detail by Dr. McDonald elsewhere in this book.
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Volino, F. (1978). Spectroscopic Methods for the Study of Local Dynamics in Polyatomic Fluids. In: Dupuy, J., Dianoux, A.J. (eds) Microscopic Structure and Dynamics of Liquids. NATO Advanced Study Institutes Series, vol 33. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-0859-1_5
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