Molecular Dynamics Simulation on the Orientation of Alkane Mixture on Graphene†

doi:10.7503/cjcu20180097

Abstract

Abstract:

The orientation of alkane mixtures on graphene was studied by molecular dynamics simulation. It has been found that the orientation is affected by the simulation temperature. The alkane chains are laid perpendicular to the graphene at low temperature and parallel to the surface at high temperature. As the temperature increases, some of the shorter alkane chains will leave the mixture, and the number of these shorter alkane chains will gradually increase.

Key words: Alkane mixture, Orientation, Graphene, Molecular dynamics simulation

CLC Number:

O641

TrendMD:

LIU Yanfang, YANG Hua, ZHANG Hui. Molecular Dynamics Simulation on the Orientation of Alkane Mixture on Graphene^†[J]. Chem. J. Chinese Universities, 2018, 39(8): 1729.

Figures/Tables 6

Table 1 Detailed information of alkane mixtures

Alkane	Number of alkane	Alkane	Number of alkane	Alkane	Number of alkane
C₆H₁₄	25	C₁₅H₃₂	10	C₃₀H₆₂	5
C₈H₁₈	20	C₂₀H₄₂	8	C₄₀H₈₂	4
C₁₀H₂₂	15	C₂₅H₅₂	6	C₅₀H₁₁₂	3

Fig.1 Conformations of the alkane mixtures on graphene at 390 K

Fig.2 Conformations of the alkane mixtures on graphene at 490 K

Fig.3 Final conformations of the alkane chain mixture models at different temperature after 10000 ps NVT MD simulations(A) Top view; (B) side view.

Fig.4 Bond orientation order parameter P(θ) of alkane chains at different temperature

Fig.5 Interaction energy between alkane chains and graphene at different temperature

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