Classical molecular-dynamics simulation of the hydroxyl radical in water.
We have studied the hydration and diffusion of the hydroxyl radical OH0 in water using classical molecular dynamics. We report the atomic radial distribution functions, hydrogen-bond distributions, angular distribution functions, and lifetimes of the hydration structures. The most frequent hydration structure in the OH0 has one water molecule bound to the OH0 oxygen (57% of the time), and one water molecule bound to the OH0 hydrogen (88% of the time). In the hydrogen bonds between the OH0 and the water that surrounds it the OH0 acts mainly as proton donor. These hydrogen bonds take place in a low percentage, indicating little adaptability of the molecule to the structure of the solvent. All hydration structures of the OH0 have shorter lifetimes than those corresponding to the hydration structures of the water molecule. The value of the diffusion coefficient of the OH0 obtained from the simulation was 7.1x10(-9) m2 s(-1), which is higher than those of the water and the OH-.
Campo
Mario G
MG
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad Nacional de La Pampa, Santa Rosa, Argentina. mario@exactas.unlpam.edu.ar
Grigera
J Raul
JR
D000465:Algorithms; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D017665:Hydroxyl Radical; D007477:Ions; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D010100:Oxygen / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry*
D007477:Ions; D012997:Solvents; D014867:Water; D017665:Hydroxyl Radical; D006859:Hydrogen; D010100:Oxygen