Abstract
A new method for extracting concentration profiles from molecular simulation data based on direct analysis of the structure factor is described. The method can be extended to calculate the average concentration profile from multiple simulation. The average concentration profile of an ordered structure can be obtained by calculating the concentration profiles of many snapshots and then averaging them together. The concentration profiles for each snapshot are translated to a common position. This can be done by determining the translation that minimizes differences in the phase angles associated with primary peaks between different snapshots. The technique can be applied to other systems such as photonic crystals and periodic nanocomposites and colloids. The structure factor could be used to construct and analyze concentration profiles for macrophase-separated or micellar systems with well-defined structure.
| Original language | English |
|---|---|
| Pages (from-to) | 2629-2632 |
| Number of pages | 4 |
| Journal | Macromolecules |
| Volume | 40 |
| Issue number | 8 |
| DOIs | |
| State | Published - Apr 17 2007 |
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