Theoretical estimation of the critical packing parameter of amphiphilic self-assembled aggregates

- Critical packing parameter (p) is an important property for self-assembled aggregate.
- Up to date, the estimation of p is regarded as hypothetical rather than empirical.
- The results announce the possibility of predicting p theoretically using DFT method.
- Possibility of employing the evaluation of p through computational chemistry software.
- Valuable thermodynamic information about the self-assembly may be obtained from determined p.