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Molecular Dynamics Study of the Structural Formation of Short Chain Molecules: Structure and Molecular Mobility
- Source :
- Molecular Simulation. 21:271-281
- Publication Year :
- 1999
- Publisher :
- Informa UK Limited, 1999.
-
Abstract
- By carrying out molecular dynamics simulations of 100 short chain molecules, each of which consists of 20 CH2 groups, we show that the orientationally ordered structure is formed at low temperature by a sudden cooling from a random configuration at high temperature. The essentially extended chains form a monolayer structure. The ratio of the lattice constants a/b takes the hexagonal value ∼3 at 400 K and decreases as the temperature decreases. From detailed analysis of the local orientational order, it is found that the growth of the local ordered clusters proceeds in a stepwise fashion. From the analysis of the molecular mobility, we find that the longitudinal chain motion increases dramatically with increasing temperature while the transverse chain motion is not sensitive to the temperature variation.
- Subjects :
- Chemistry
Hexagonal crystal system
General Chemical Engineering
Structure (category theory)
General Chemistry
Condensed Matter Physics
Molecular dynamics
Transverse plane
Lattice constant
Chain (algebraic topology)
Computational chemistry
Chemical physics
Modeling and Simulation
Monolayer
Molecule
General Materials Science
Information Systems
Subjects
Details
- ISSN :
- 10290435 and 08927022
- Volume :
- 21
- Database :
- OpenAIRE
- Journal :
- Molecular Simulation
- Accession number :
- edsair.doi...........0ba73268ae9f075cc405b10e341c12e6