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Fully Atomistic Molecular Dynamics Simulations of the Isothermal Orientation of n-Decanes Confined between Graphene Sheets

The molecular films as candidates for functional electronic materials has prompted numerous investigations of underlying mechanisms for their structure and formation. We present the results of extensive fully atomistic molecular dynamics simulations of the isothermal orientation of n-decanes confined between graphene sheets. At low temperatures, the n-decanes are normally oriented to the basal plane of graphene. With increase in temperature, the n-decanes are laterally oriented to the surface. When temperature is high enough, the n-decanes form a disordered structure (melting). The orientation-ordered parameters, end-to-end distance, interplanar distance of graphene sheets, and coordinates of n-alkanes are calculated and used for describing the isothermal orientation processes at different temperatures, which can be considered as a three-step process (adsorption, orientation, and growth). n-Decane molecules adopt a twisting motion to change their positions and orientations. Simulation temperature changes ...