Computational study on disturbance during glass transition of water
Baolin Liu · Huagong jinzhan · 2010
The disturbance during glass transition of water was investigated by molecular dynamics computation.Disturbance sources were set up at four representative locations,disturbance was initiated in four directions,and the time steps for the simulating box to cool down to specified temperatures were recorded.The structures were calculated by radial distribution function(RDF),and potentials of four simulating systems were calculated as well.The results showed that disturbance sources at four locations had different time steps,and disturbances in different directions affected the time steps too.When the simulating systems were cooled down to specified temperatures through disturbance,the system structures were similar,but differences still remained.The potentials were similar at first but showed differences afterward.Consequently,it was concluded that disturbance had strong effects on the actual vitrifying process and vitrified substance,and measurement of vitrification transition temperature can only be valid for a specific system.Meanwhile,disturbance could contribute to the error in vitrification transition temperature determined by molecular simulation,as an ideal case.