Thermodynamics and kinetics of Na+/K+-formate ion pairs association in polarizable water: A molecular dynamics study

► The potential of mean force approach was utilized to study solvent effects. ► A very complex free energy landscape was observed, much more so than alkali-halide ion pairs. ► Furthermore, stronger binding between the Na+-formate pair was found in comparison to the K+-formate pair in water. ► The kinetics of ion-pair interconversions were studied using transition rate theory. ► Faster dynamics was found for K+-formate pairs than for Na+-formate pairs.