INFLUENCE OF TEMPERATURE ON THE STRUCTURE OF LIQUID WATER

Molecular dynamics simulations have been carried out for liquid water at 7 different temperatures to understand the nature of hydrogen bondi ng at molecular level through the investigation of the effects of temp erature on the geometry of water molecules. The changes in bond length and bond angle of water molecules from gaseous state to liquid state have been observed, and the change in the bond angle of water molecule s in liquid against temperature has been revealed, which has not been seen in literature so far. The analysis of the radial distribution fun ctions and the coordinate numbers shows that, on an average, each wate r molecule in liquid acts as both receptor and donor, and forms at lea st two hydrogen bonds with its neigbors. The analysis of the results a lso indicates that the water molecules form dusters in liquid.