Browsing Waterloo Research by Subject "polymer"

Now showing items 1-3 of 3

An alternative derivation of orbital-free density functional theory

Thompson, Russell B. (AIP, 2019-05-28)

Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function ...
Bidirectional mapping between self-consistent field theory and molecular dynamics

Thompson, Russell B.; Sewell, Thomas; Rasmussen, Kim; Bedrov, Dmitry; Smith, Grant (AIP Publishing, 2007-10-08)

A bidirectional mapping scheme that bridges particle-based and field-based descriptions for polymers is presented. Initial application is made to immiscible homopolymer blends. The forward mapping (upscaling) approach ...
Reduction of polymer surface tension by crystallized polymer nanoparticles

Thompson, Russell; Park, Chul B.; Chen, P. (AIP Publishing, 2010-10-14)

Self-consistent field theory is applied to investigate the effects of crystallized polymer nanoparticles on polymer surface tension. It is predicted that the nanoparticles locate preferentially at the polymer surface and ...