Bayesian calibration of thermodynamic parameters for geochemical speciation modeling of cementitious materials

S. Sarkar; D. S. Kosson; S. Mahadevan; J. C.L. Meeussen; H. Van Der Sloot; J. R. Arnold; K. G. Brown

doi:10.1016/j.cemconres.2012.02.004

Bayesian calibration of thermodynamic parameters for geochemical speciation modeling of cementitious materials

S. Sarkar, D. S. Kosson, S. Mahadevan, J. C.L. Meeussen, H. Van Der Sloot, J. R. Arnold, K. G. Brown

Emerging Technologies, AI & Computing

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

Chemical equilibrium modeling of cementitious materials requires aqueous-solid equilibrium constants of the controlling mineral phases (K _sp) and the available concentrations of primary components. Inherent randomness of the input and model parameters, experimental measurement error, the assumptions and approximations required for numerical simulation, and inadequate knowledge of the chemical process contribute to uncertainty in model prediction. A numerical simulation framework is developed in this paper to assess uncertainty in K _sp values used in geochemical speciation models. A Bayesian statistical method is used in combination with an efficient, adaptive Metropolis sampling technique to develop probability density functions for K _sp values. One set of leaching experimental observations is used for calibration and another set is used for comparison to evaluate the applicability of the approach. The estimated probability distributions of K _sp values can be used in Monte Carlo simulation to assess uncertainty in the behavior of aqueous-solid partitioning of constituents in cement-based materials.

Original language	English
Pages (from-to)	889-902
Number of pages	14
Journal	Cement and Concrete Research
Volume	42
Issue number	7
DOIs	https://doi.org/10.1016/j.cemconres.2012.02.004
State	Published - 2012

Funding

This study was based on work supported 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 also carried out in part 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. The authors also thank Dr. Christine Langton and Dr. Greg Flach (Savannah River National Laboratory), Dr. Eric Samson (SIMCO Technologies), and Dr. Edward Garboczi (National Institute of Standards and Technology) for valuable discussions during this study.

Keywords

Bayesian calibration
Cement (D)
Geochemical speciation
Thermodynamic parameters

Access to Document

10.1016/j.cemconres.2012.02.004

Cite this

@article{c7a6941214d849d59bd2873ffb805a83,

title = "Bayesian calibration of thermodynamic parameters for geochemical speciation modeling of cementitious materials",

abstract = "Chemical equilibrium modeling of cementitious materials requires aqueous-solid equilibrium constants of the controlling mineral phases (K sp) and the available concentrations of primary components. Inherent randomness of the input and model parameters, experimental measurement error, the assumptions and approximations required for numerical simulation, and inadequate knowledge of the chemical process contribute to uncertainty in model prediction. A numerical simulation framework is developed in this paper to assess uncertainty in K sp values used in geochemical speciation models. A Bayesian statistical method is used in combination with an efficient, adaptive Metropolis sampling technique to develop probability density functions for K sp values. One set of leaching experimental observations is used for calibration and another set is used for comparison to evaluate the applicability of the approach. The estimated probability distributions of K sp values can be used in Monte Carlo simulation to assess uncertainty in the behavior of aqueous-solid partitioning of constituents in cement-based materials.",

keywords = "Bayesian calibration, Cement (D), Geochemical speciation, Thermodynamic parameters",

author = "S. Sarkar and Kosson, \{D. S.\} and S. Mahadevan and Meeussen, \{J. C.L.\} and \{Der Sloot\}, \{H. Van\} and Arnold, \{J. R.\} and Brown, \{K. G.\}",

year = "2012",

doi = "10.1016/j.cemconres.2012.02.004",

language = "English",

volume = "42",

pages = "889--902",

journal = "Cement and Concrete Research",

issn = "0008-8846",

publisher = "Elsevier",

number = "7",

}

TY - JOUR

T1 - Bayesian calibration of thermodynamic parameters for geochemical speciation modeling of cementitious materials

AU - Sarkar, S.

AU - Kosson, D. S.

AU - Mahadevan, S.

AU - Meeussen, J. C.L.

AU - Der Sloot, H. Van

AU - Arnold, J. R.

AU - Brown, K. G.

PY - 2012

Y1 - 2012

N2 - Chemical equilibrium modeling of cementitious materials requires aqueous-solid equilibrium constants of the controlling mineral phases (K sp) and the available concentrations of primary components. Inherent randomness of the input and model parameters, experimental measurement error, the assumptions and approximations required for numerical simulation, and inadequate knowledge of the chemical process contribute to uncertainty in model prediction. A numerical simulation framework is developed in this paper to assess uncertainty in K sp values used in geochemical speciation models. A Bayesian statistical method is used in combination with an efficient, adaptive Metropolis sampling technique to develop probability density functions for K sp values. One set of leaching experimental observations is used for calibration and another set is used for comparison to evaluate the applicability of the approach. The estimated probability distributions of K sp values can be used in Monte Carlo simulation to assess uncertainty in the behavior of aqueous-solid partitioning of constituents in cement-based materials.

AB - Chemical equilibrium modeling of cementitious materials requires aqueous-solid equilibrium constants of the controlling mineral phases (K sp) and the available concentrations of primary components. Inherent randomness of the input and model parameters, experimental measurement error, the assumptions and approximations required for numerical simulation, and inadequate knowledge of the chemical process contribute to uncertainty in model prediction. A numerical simulation framework is developed in this paper to assess uncertainty in K sp values used in geochemical speciation models. A Bayesian statistical method is used in combination with an efficient, adaptive Metropolis sampling technique to develop probability density functions for K sp values. One set of leaching experimental observations is used for calibration and another set is used for comparison to evaluate the applicability of the approach. The estimated probability distributions of K sp values can be used in Monte Carlo simulation to assess uncertainty in the behavior of aqueous-solid partitioning of constituents in cement-based materials.

KW - Bayesian calibration

KW - Cement (D)

KW - Geochemical speciation

KW - Thermodynamic parameters

UR - https://www.scopus.com/pages/publications/84861342497

U2 - 10.1016/j.cemconres.2012.02.004

DO - 10.1016/j.cemconres.2012.02.004

M3 - Article

AN - SCOPUS:84861342497

SN - 0008-8846

VL - 42

SP - 889

EP - 902

JO - Cement and Concrete Research

JF - Cement and Concrete Research

IS - 7

ER -

Bayesian calibration of thermodynamic parameters for geochemical speciation modeling of cementitious materials

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this