✦ LIBER ✦

Dynamic Density Functional Theory for Sheared Polymeric Systems

✍ Scribed by A. V. Zvelindovsky; G. J. A. Sevink; K. S. Lyakhova; P. Altevogt

Publisher: John Wiley and Sons
Year: 2004
Tongue: English
Weight: 510 KB
Volume: 13
Category: Article
ISSN: 1022-1344
DOI: 10.1002/mats.200300006

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Summary: Details of the dynamic density functional theory for sheared polymer systems are presented. The method is illustrated on polymer blends with and without compatibilizers. Shearing slows down coarsening of structures at later stages of phase separation, trapping the system in kineticly driven metastable states. Under certain conditions the system is found trapped in a metastable multiple sphere morphology, while under other conditions a sphere‐to‐string transition is observed. The results are sensitive to the (block co)polymer architecture.

The morphology of a symmetric polymer blend in a 32 × 32 box.

imageThe morphology of a symmetric polymer blend in a 32 × 32 box.

📜 SIMILAR VOLUMES

Density Functional Theory-Based Molecula

Density Functional Theory-Based Molecular Dynamics of Biological Systems

✍ Carloni, Paolo 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 221 KB 👁 1 views

Density functional theory based molecular dynamics (DFT-MD), play an increasingly important role for the modeling of biological systems. Here we outline the principles of the DFT-MD method. Subsequently, we present selected applications in nucleic acid and enzyme chemistry, which are meant to illust

Density functional theory for supercondu

Density functional theory for superconductors

✍ W. Kohn; E. K. U. Gross; L. N. Oliveira 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 221 KB

Density functional theory of solution dy

Density functional theory of solution dynamics

✍ Toyonori Munakata 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 672 KB

A test of density functional theory for

A test of density functional theory for dative bonding systems

✍ Thomas A. Holme; Thanh N. Truong 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 423 KB

Density functional calculations are carried out for the HsB-NH3 system and compared with experimental and ab initio theoretical data. Calculations that use non-local exchange-correlation potentials are capable of providing excellent geometries, dative bond energies and dipole moments, as well as ade

Density functional theory for triplet su

Density functional theory for triplet superconductors

✍ K. Capelle; E. K. U. Gross 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB 👁 2 views

The density functional theory of superconductivity is extended to triplet superconductors and superfluid helium 3. We prove a Hohenberg᎐Kohn-type theorem for these systems and derive effective single-particle equations. The latter include exchange and correlations in a formally exact way and allow t

Density functional/Wannier function theo

Density functional/Wannier function theory for systems of very many atoms

✍ Walter Kohn 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 407 KB

Conventional theoretical methods for calculating ground-state energies of multi-atom systems in general become impractical when the number of atoms, N., exceeds -IO', because the computing time rises with N:, where 2 < (Y< 3. Using so-called generalized Wannier functions in conjunction with density