Chemical Engineering Science, Vol.62, No.13, 3494-3501, 2007
Dynamic density functional theory based on equation of state
Dynamic density functional theory based on equation of state (EOS-based DDFT) for the calculation of microphase separation of block copolymer is presented. The free-energy functional is derived from the bonding potential and an equation of state for chain fluid; the latter can accurately describe the thermodynamic properties of real substances. Contrast to the traditional DDFT, the highlight aspect of this method is that the hypothetical external field is not used; the additional iterations of self-consistent nonlinear equations are therefore avoided. Although the free-energy functional form is a little complicated, the computing time is notably reduced. The applications to diblock copolymer melts and blends of copolymer and homopolymer are presented as illustrations. (c) 2007 Elsevier Ltd. All rights reserved.