Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2008-07-04
Physics
Condensed Matter
Soft Condensed Matter
Scientific paper
10.1063/1.2996295
We propose a very simple but 'realistic' model of amphiphilic bilayers,simple enough to be able to include a large number of molecules in the sample, but nevertheless detailed enough to include molecular charge distributions, flexible amphiphilic molecules and a reliable model of water. All these parameters are essential in a nanoscopic scale study of intermolecular and long range electrostatic interactions. We also propose a novel, simple and more accurate macroscopic electrostatic field for model bilayers. This model goes beyond the total dipole moment of the sample, which on a time average is zero for this type of symmetrical samples, i. e., it includes higher order moments of this macroscopic electric field. We show that by representing it with a superposition of gaussians it can be 'analytically' integrated, and therefore its calculation is easily implemented in a MD simulation (even in simulations of non-symmetrical bi- or multi-layers). In this paper we test our model by molecular dynamics simulations of Newton black films.
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