Next Article in Journal
X-ray Photoelectron Spectroscopy (XPS) Study of the Products Formed on Sulfide Minerals Upon the Interaction with Aqueous Platinum (IV) Chloride Complexes
Next Article in Special Issue
Thermo-Elasticity of Materials from Quasi-Harmonic Calculations
Previous Article in Journal
The Effect of Petrographic Characteristics and Physico-Mechanical Properties of Aggregates on the Quality of Concrete
Previous Article in Special Issue
[Au(CN)2]—Adsorption on a Graphite (0001) Surface: A First Principles Study
Article Menu
Issue 12 (December) cover image

Export Article

Open AccessArticle

Multiple Kinetic Parameterization in a Reactive Transport Model Using the Exchange Monte Carlo Method

1
Department of Solid Earth Geochemistry, Japan Agency for Marine-Earth Science and Technology (JAMSTEC), Yokosuka 237-0061, Japan
2
Department of Environmental Studies for Advanced Society, Graduate School of Environmental Studies, Tohoku University, Sendai 980-8579, Japan
*
Author to whom correspondence should be addressed.
Minerals 2018, 8(12), 579; https://doi.org/10.3390/min8120579
Received: 1 October 2018 / Revised: 3 December 2018 / Accepted: 6 December 2018 / Published: 8 December 2018
(This article belongs to the Special Issue Computational Methods in Mineralogy and Geochemistry)
  |  
PDF [1865 KB, uploaded 10 December 2018]
  |  

Abstract

Water–rock interaction in surface and subsurface environments occurs in complex multicomponent systems and involves several reactions, including element transfer. Such kinetic information is obtained by fitting a forward model into the temporal evolution of solution chemistry or the spatial pattern recorded in the rock samples, although geochemical and petrological data are essentially sparse and noisy. Therefore, the optimization of kinetic parameters sometimes fails to converge toward the global minimum due to being trapped in a local minimum. In this study, we simultaneously present a novel framework to estimate multiple reaction-rate constants and the diffusivity of aqueous species from the mineral distribution pattern in a rock by using the reactive transport model coupled with the exchange Monte Carlo method. Our approach can estimate both the maximum likelihood and error of each parameter. We applied the method to the synthetic data, which were produced using a model for silica metasomatism and hydration in the olivine–quartz–H2O system. We tested the robustness and accuracy of our method over a wide range of noise intensities. This methodology can be widely applied to kinetic analyses of various kinds of water–rock interactions. View Full-Text
Keywords: reaction rate; reaction kinetics; reactive transport modeling; data-driven approach; optimization; Markov chain Monte Carlo; exchange Monte Carlo method; geochemical inverse problem reaction rate; reaction kinetics; reactive transport modeling; data-driven approach; optimization; Markov chain Monte Carlo; exchange Monte Carlo method; geochemical inverse problem
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Oyanagi, R.; Okamoto, A.; Tsuchiya, N. Multiple Kinetic Parameterization in a Reactive Transport Model Using the Exchange Monte Carlo Method. Minerals 2018, 8, 579.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Minerals EISSN 2075-163X Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top