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Molecular simulation of the diffusivity of NaOH in steam



Allan H. Harvey, Raymond D. Mountain


Molecular dynamics simulation is used to calculate the infinite-dilution diffusivity of sodium hydroxide (NaOH) in steam at conditions of temperature and density typical of steam turbines. These data are needed in order to better understand deposition mechanisms of impurities in steam. An existing polarizable potential was used for water, and a combination of existing potential parameters and molecular parameters based on quantum calculations was used for the NaOH molecule. The simulation results were fitted to a simple expression suggested by kinetic theory .The diffusivity of NaOH is approximately twice that of NaCI at the same conditions; this appears to be caused by differences in the energetics of the interactions of the two solutes with the water molecule.
Proceedings Title
Proc., Properties of Water and Steam Conf.
Conference Dates
August 29-September 3, 2004
Conference Location
Kyoto, 1, JA
Conference Title
Properties of Water and Steam Conf.


diffusivity, molecular simulation, sodium hydroxide, steam, water


Harvey, A. and Mountain, R. (2005), Molecular simulation of the diffusivity of NaOH in steam, Proc., Properties of Water and Steam Conf., Kyoto, 1, JA, [online], (Accessed March 5, 2024)
Created May 31, 2005, Updated October 12, 2021