Topology of hydrogen-bonded clusters in sub- and supercritical n-buthanol. Molecular dynamics simulation

We present the study of hydrogen-bonded clusters in sub- and supercritical n-buthanol by molecular dynamics. A number of characteristics of hydrogen bonds were calculated on the basis of a geometrical criterion. It was determined that the effect of the partial reduction of the structure of condensed medium near critical point is manifested in an increase in the average number of hydrogen bonds and the first peak of the hydrogen-oxygen radial distribution function. By investigating the topology of hydrogen-bonded clusters, it was shown that this reduction is determined by an increase of the fraction of molecules bound by two hydrogen bonds, and a reduction in the fraction of unbonded ones.