Molecular dynamics simulations for nanometer scale polyethylene (PE) particles generated with up to 12000 atoms are presented to gain insight into some thermodynamic properties of ultra fine polymer powders. By computing molecular volume and total energy as a function of temperature, we obtained mel
Molecular dynamics simulation of a single polymer in hydrophilic nano-slits
β Scribed by Ren, Ying ;Gao, Jian ;Ge, Wei ;Li, JingHai ;Hu, GuoHua
- Book ID
- 107368526
- Publisher
- Elsevier
- Year
- 2008
- Tongue
- English
- Weight
- 726 KB
- Volume
- 53
- Category
- Article
- ISSN
- 2095-9273
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π SIMILAR VOLUMES
This article describes the collisional dynamics (CD) method adapted for molecules with geometrical constraints within a description using Cartesian coordinates for the atoms. In the CD method, stochastic collisions with virtual particles are included in usual molecular dynamics simulations to couple
The miscibility in several polymer blend mixtures (polymethylmethacrylate/polystyrene, (1,4-cis) polyisoprene/polystyrene, and polymethylmethacrylate/polyoxyethylene) has been investigated by using Molecular Dynamics simulations performed for fully atomistic representations of short chains. The traj
## Abstract **Summary:** Molecular dynamics simulations of a coarseβgrained beadβspring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length __N__ and grafting density Ο are varied over a wide range and the crossover from βmushroomβ