The infinite dilution diffusion coefficients (D

12

) of some methanol

ethanol

and 1-propanol in water under the condition of 0.1 MPa and 298~318 K were simulated by molecular dynamics (MD) simulation. The microscopic structure and the intermolecular interaction was also analyzed by calculation of the radial distribution function

coordination number (CN) between the center mass of solute and solvent molecules

and the average number of hydrogen bond of this system. The simulated values are in accordance with that of experiment. In addition

the peak height of radial distribution function

coordination number

and average number of hydrogen bond all decrease with the increase of temperature

indicating that the accumulated water molecules around alkanol molecule decrease and the interaction between alkanol and water reduce. These factors jointly enhance diffusion coefficient. In general

this work provides a reliable simulation method for transfer properties of solutes in water. At the same time

the results are helpful for one to deeper understand the relationship between microscopic structures of fluid and its transfer properties.