On NO3--H2O interactions in aqueous solutions and at interfaces.
The constrained molecular-dynamics technique was employed to investigate the transport of a nitrate ion across the water liquid/vapor interface. We developed a nitrate-ion-water polarizable potential that accurately reproduces the solvation properties of the hydrated nitrate ion. The computed free-energy profile for the transfer of the nitrate ion across the air/water interface increases monotonically as the nitrate ion approaches the Gibbs dividing surface from the bulk liquid side. The computed density profiles of 1M KNO(3) salt solution indicate that the nitrate and potassium ions are both found below the aqueous interface. Upon analyzing the results, we conclude that the probability of finding the nitrate anion at the aqueous interface is quite small.
Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.
Liem X
LX
Dang
Tsun-Mei
TM
Chang
Martina
M
Roeselova
Bruce C
BC
Garrett
Douglas J
DJ
Tobias
D000388:Air; D000838:Anions / Q000737:chemistry; D003198:Computer Simulation; D008968:Molecular Conformation; D009566:Nitrates / Q000737:chemistry*; D017680:Potassium Compounds / Q000737:chemistry; D011336:Probability; D012996:Solutions / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D000838:Anions; D009566:Nitrates; D017680:Potassium Compounds; D012996:Solutions; D014867:Water; C023844:potassium nitrate