CALCULATION OF THE HYDRATION ENERGY OF ETHANOL BY THE MONTE-CARLO METHOD

The hydration energy of ethanol has been calculated by the Monte Carlo method. The boundary conditions have been employed, different from the standard ones, represented by a spherical cell surrounded by a layer of the boundary solvent molecules whose positions are fixed in the process of simulation of the solution. The calculated value of -57.1 +/- 6.5 kJ/mol agrees much better with the xperimental estimate of -54 kJ/mol of the hydration enthalpy of ethanol than in the previous calculations where the periodic boundary conditions were used. The scheme proposed has permitted reliable data to be obtained also when simulating pure water.