Molecular dynamics simulations of a poly(ethylene oxide) surface |
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| Institution: | 1. Faculty of Applied Sciences, Delft University of Technology, Delft, The Netherlands;2. Delft Project management B.V., Delft University of Technology, Delft, The Netherlands;3. Joint Institute for Neutron Sciences, University of Tennessee, Knoxville, TN, USA;1. Department of Applied Physics, The Hebrew University of Jerusalem, Givat Ram, Jerusalem 91904, Israel;2. Department of Chemistry and Joint Institute for Neutron Sciences, University of Tennessee, Knoxville, TN 37996, USA;3. Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA |
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| Abstract: | Potentials developed earlier for crystalline and amorphous bulk PEO systems have been used for the MD simulation of a PEO surface model. The surface comprises the outer region of a 122 Å-thick sheet of PEO in which the PEO, -(CH2-CH2-O)n- chains run obliquely across the cell, and are terminated by C2H5 ethyl groups. The atoms on one side of the sheet are tethered to facilitate a satisfactory Ewald summation. The sheet expands from its ‘crystalline’ width of 122 Å to 128 Å in the simulated model. Simulations were performed at three temperatures: 300 K, 400 K and 500 K. Different behaviour in the surface layer was found compared to that in the bulk. The structural and dynamical properties of the surface were analyzed at each temperature. |
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