Radial distribution function poly

Figure 3B. Phase uncorrected radial distribution functions (solid line) and fourier filter window (dashed line) for electrode modified with 50 mono-layers of poly-[Ru(v-bpy)3]+2.

Figure 11-10 Solvation of the oxygen atoms of poly(vinyl alcohol), (a) Partial radial distribution functions of PVA oxygen with solvent oxygen and (b) solvent carbon atoms. The figure is taken from Miiller-Plathe and van Gunsteren [79]...

The potential parameters for the water molecule were empirically fitted to reproduce the experimental dipole moment, 0-H bond length and H-O-H angle of the water monomer and the structure of the water dimer and infra-red data. Molecular dynamics simulations were then used to calculate the self-diffusion coefficient, radial distribution functions (RDFs) and energy of evaporation of liquid water. The computer code DL POLY 2.6 code (Forester and Smith 1995) was employed. We simulated a box containing 256 water molecules at a temperature of 300 K where the conditions were initially set at the experimental density of p= 1.0 g/cm and run with an NPT ensemble. We chose a mass for the oxygen shell of 0.2 a.u., which is small compared to the mass of the hydrogen atom of 1.0 a.u. However, due to the small shell mass we needed to run the MD simulation with the small timestep of 0.2 fs in order to keep the system stable. With this timestep we obtained data at constant pressure and temperature for a period of 100 picoseconds. 

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