Molecular dynamics simulation of the structure of ion solvation shells in N,N-dimethylformamide

Molecular dynamics simulations with new reliable quantum-chemically derived potential have been performed for Na+, K+, Cl− and Br− ions in liquid N,N-dimethylformamide (DMFA) at 233, 298, and 318 K. Structural properties of ion solvation shells were investigated through the radial distribution functions and coordination numbers of the ions.