Molecular simulation of the diffusivity of NaOH in steam

Published

June 1, 2005

Author(s)

Allan H. Harvey, Raymond D. Mountain

Abstract

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.

Pub Type

Conferences

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Keywords

diffusivity, molecular simulation, sodium hydroxide, steam, water

Citation

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], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50048 (Accessed October 28, 2025)