Density functional theory for molecular orientation of hard rod fluids in hard slits |
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| Authors: | Cao Da-Peng Cheng Li-Sheng Wang Wen-Chuan |
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| Affiliation: | Division of Molecular and Materials Simulation, Key Laboratory of Nanomaterials, Ministry of Education Beijing University of Chemical Technology, Beijing 100029, China |
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| Abstract: | A density functional theory (DFT) is used to investigatemolecular orientation of hard rod fluids in a hard slit. The DFTapproach combines a modified fundamental measure theory (MFMT)for excluded-volume effect with the first order thermodynamicsperturbation theory for chain connectivity. In the DFT approach,the intra-molecular bonding orientation function is introduced.We consider the effects of molecular length (i.e. aspect ratioof rod) and packing fraction on the orientations of hard rodfluids and flexible chains. For the flexible chains, the chainlength has no significant effect while the packing fractionshows slight effect on the molecular orientation distribution.In contrast, for the hard rod fluids, the chain lengthdetermines the molecular orientation distribution, while thepacking fraction has no significant effect on the molecularorientation distribution. By making a comparison betweenmolecular orientations of the flexible chain and the hard rodfluid, we find that the molecular stiffness distinctly affectsthe molecular orientation. In addition, partitioning coefficientindicates that the longer rodlike molecule is more difficult toenter the confined phase, especially at low bulk packingfractions. |
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| Keywords: | density functional theory rodlike chain molecular orientation flexible chain |
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