The role of hydrogen bonding in supercooled methanol.
The role of hydrogen bonding on the microscopic properties of supercooled methanol has been analyzed by means of molecular dynamics simulations. Thermodynamic, structural, and dynamical properties have been investigated in supercooled methanol. The results have been compared with those of an ideal methanol-like system whose molecules have the same dipole moment as the methanol but lack sites for hydrogen bonding. Upon cooling the methanol samples, translational relaxation times increase more rapidly than reorientational ones. This effect is much more important when hydrogen bonds are suppressed. Suppression of hydrogen bonds also results in lower critical temperatures for diffusion and for several characteristic relaxation time constants. The anisotropy of individual dynamics and the existence of dynamical heterogeneities have also been investigated.
Palomar
Ricardo
R
Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord-Modul B4, c/Jordi Girona 1-3, 08034 Barcelona, Spain.
Sesé
Gemma
G