engleski

Mercedes-Benz like model for methanol

A simplified two dimensional (2D) model for methanol is proposed and its properties studied. Model is analogous to the 2D Mercedes-Benz water model and treats orientationally dependent hydrogen bonding interactions in a similar way. Methanol molecules are described as two tangentially fused Lennard-Jones disks, one of them having two arms to account for hydrogen bonds formation. Monte Carlo simulations were done to determine thermodynamic and structural properties for a wide range of temperatures. Stable infinite chain crystal structure is maintained at lower temperatures, analogous to the structures observed in real methanol. Thermodynamic quantities, such as heat capacity, compressibility and thermal expansion coefficient were calculated from fluctuations of volume and enthalpy in the system. Results were compared with ones from molecular dynamics simulations performed with standard Trappe and OPLS models and experimental results for real methanol.

2-D-model-alcohol, mercedes-benz-alcohol, Monte-Carlo-simulation, molecular-dynamics-simulation

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