Matches in SemOpenAlex for { <https://semopenalex.org/work/W2308446866> ?p ?o ?g. }
- W2308446866 abstract "Classical, fluids density functional theory (fDFT), which can predict the equilibrium density profiles of polymeric systems, and coarse-grained molecular dynamics (MD) simulations, which are often used to show both structure and dynamics of soft materials, can be implemented using very similar bead-based polymer models. We aim to use fDFT and MD in tandem to examine the same system from these two points of view and take advantage of the different features of each methodology. Additionally, the density profiles resulting from fDFT calculations can be used to initialize the MD simulations in a close to equilibrated structure, speeding up the simulations. Here, we show how this method can be applied to study microphase separated states of both typical diblock and tapered diblock copolymers in which there is a region with a gradient in composition placed between the pure blocks. Both methods, applied at constant pressure, predict a decrease in total density as segregation strength or the length of the tapered region is increased. The predictions for the density profiles from fDFT and MD are similar across materials with a wide range of interfacial widths." @default.
- W2308446866 created "2016-06-24" @default.
- W2308446866 creator A5039271178 @default.
- W2308446866 creator A5047327114 @default.
- W2308446866 creator A5050068623 @default.
- W2308446866 creator A5056255773 @default.
- W2308446866 date "2016-03-24" @default.
- W2308446866 modified "2023-09-27" @default.
- W2308446866 title "Fluids density functional theory and initializing molecular dynamics simulations of block copolymers" @default.
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