A first principles molecular dynamics study of the solvation structure and migration kinetics of an excess proton and a hydroxide ion in binary water-ammonia mixtures

摘要: We have investigated the solvation structure and migration kinetics of an excess proton a hydroxide ion in water-ammonia mixed liquids varying composition by means ab initio molecular dynamics simulations. The is always found to be attached ammonia molecule form ammonium ion. Migration occur very occasionally from one other but no transfer water observed during entire Also, when solvated only, its hydrogen bond rotation are at faster rate than those mixtures. For mixtures containing less, defect stay like these systems, occasional only through bonded chains molecules No take place molecule. presence m...