Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions

Joshua Arnold; Ravindra Duddu; Kevin Brown; David S. Kosson

doi:10.1016/j.cemconres.2017.06.002

Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions

Joshua Arnold, Ravindra Duddu, Kevin Brown, David S. Kosson

Emerging Technologies, AI & Computing

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22 Scopus citations

Abstract

The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.

Original language	English
Pages (from-to)	227-244
Number of pages	18
Journal	Cement and Concrete Research
Volume	100
DOIs	https://doi.org/10.1016/j.cemconres.2017.06.002
State	Published - Oct 2017

Funding

The authors would like to thank Dr. Florence Sanchez of Vanderbilt University for insightful discussions on this work. This paper was prepared with the financial support by the U. S. Department of Energy, under Cooperative Agreement Number DE-FC01-06EW07053 entitled ‘The Consortium for Risk Evaluation with Stakeholder Participation III’ awarded to Vanderbilt University. This research was carried out as part of the Cementitious Barriers Partnership supported by U.S. DOE Office of Environmental Management. The opinions, findings, conclusions, or recommendations expressed herein are those of the authors and do not necessarily represent the views of the Department of Energy or Vanderbilt University.

Keywords

Ammonium nitrate decalcification test
Multi-species reactive transport
Nernst-Planck equations
Numerical modeling
Waste form leaching

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10.1016/j.cemconres.2017.06.002

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title = "Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions",

abstract = "The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.",

keywords = "Ammonium nitrate decalcification test, Multi-species reactive transport, Nernst-Planck equations, Numerical modeling, Waste form leaching",

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AU - Brown, Kevin

AU - Kosson, David S.

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Y1 - 2017/10

N2 - The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.

AB - The differences between the predictions of Fickian diffusion and Nernst-Planck electro-diffusion based reactive transport models are investigated in the context of an important practical problem – leaching of Portland cement in strong nitrate porewater solutions under saturated conditions. Numerical results are presented for three distinct porewater solutions: deionized water, ammonium nitrate solution, and diluted porewater from a cementitious low-activity nuclear waste form. Solute concentrations predicted by the two transport models show significant differences: as much as a factor of two for ammonium nitrate leaching and as much as a factor of four for waste form leaching; whereas, negligible differences are observed for deionized water leaching. The major conclusion is that Fickian diffusion may be accurate enough for deionized water leaching, but electro-diffusion should be considered in the reactive solute transport modeling of ammonium nitrate decalcification and in the degradation modeling of cementitious materials exposed to nuclear waste form solutions.

KW - Ammonium nitrate decalcification test

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KW - Nernst-Planck equations

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Influence of multi-species solute transport on modeling of hydrated Portland cement leaching in strong nitrate solutions

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