Quantum molecular dynamics simulations of conjugated polymers
β Scribed by A.M. Almeida; Marta M.D. Ramos; A.M. Cadilhe
- Book ID
- 117626712
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 107 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0927-0256
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π SIMILAR VOLUMES
## Abstract **Summary:** Molecular dynamics simulation studies of the translocation of charged homopolymers of length, __N__, driven by an electric potential gradient through a channel have been performed. We find that the translocation time, __Ο__, displays an inverse power dependence on the tempe
## Abstract The chain rigidity of poly(__p__βhydroxybenzoate) was estimated through the theoretical evaluation of its persistence length (__L__~p~). A nonβBrownian molecular dynamics (MD) simulation of an isolated chain with 20 monomeric units was performed. The sampled conformational population wa