Calculation methods for fluid composition and water-rock interaction in the deep Earth based on DEW model—a review

doi:10.13745/j.esf.sf.2023.12.20

Abstract

Abstract:

Water-rock interactions can lead to changes in the valency and chemical form of elements in fluids and thereby affect the enrichment and mineralization of elements as well as their cycling fluxes. Due to limited availability of deep Earth samples and experimental data, establishing and utilizing models of deep aqueous fluids can effectively enhance our understanding of water-rock interactions in deep Earth. The Deep Earth Water (DEW) model is a database used to describe the thermodynamic properties of aqueous species in deep aqueous fluids, and it can be used together with mineral thermodynamic databases for modeling water-rock interactions in deep Earth. In this review, we discuss the necessity of using the DEW model to describe deep aqueous fluids. We first describe the basic principles of using the DEW model to calculate aqueous species in deep fluids resulting from water-rock interactions in deep Earth. We then introduce “FluidsLab”, a software we developed to calculate aqueous species, and summarize applications of the DEW model in deep Earth researches. Finally we discuss future application of the DEW model and its development directions.

Key words: water-rock interaction, subduction zones, deep Earth fluids, thermodynamic model, DEW model

CLC Number:

P592

LAN Chunyuan, ZHANG Lifei, TAO Renbiao, HU Han, ZHANG Lijuan, WANG Chao. Calculation methods for fluid composition and water-rock interaction in the deep Earth based on DEW model—a review[J]. Earth Science Frontiers, 2024, 31(1): 64-76.

Figures/Tables 6

Fig.1 Mechanism of water-rock interaction

Table 1 Elements and their corresponding basic fluid species

元素	基本流体物种
Na	Na⁺
K	K⁺
Mg	Mg²⁺
Ca	Ca²⁺
Al	Al³⁺
Si	Si(OH)₄
Fe	Fe²⁺
C	$CO 3 2 -$
H	H⁺

Table 1 Elements and their corresponding basic fluid species

元素	基本流体物种
Na	Na⁺
K	K⁺
Mg	Mg²⁺
Ca	Ca²⁺
Al	Al³⁺
Si	Si(OH)₄
Fe	Fe²⁺
C	$CO 3 2 -$
H	H⁺

Table 2 Ionic pairs of fluid species corresponding to each element

元素	离子对流体物种
Na	Na(OH)⁰
K	K(OH)⁰
Mg	Mg(OH)⁺,MgH $CO 3 +$ ,Mg $CO 30$ ,MgOSi(OH $) 3 +$
Ca	Ca(OH)⁺, Ca $CO 30$
Al	Al(OH $) 3 +$ , Al(OH $) 4 -$
Si	Si₂O(OH $) 60$
Fe	Fe(OH)⁺, Fe(OH $) 20$ , Fe(OH $) 3 -$
C	$CO 20$ , $HCO 3 -$ , H₂ $CO 30$ , HCOOH⁰, HCOO^-, CH₃COOH⁰, CH₃COO^-, $CH 40$ , C₂ $H 60$
H	OH^-

Table 2 Ionic pairs of fluid species corresponding to each element

元素	离子对流体物种
Na	Na(OH)⁰
K	K(OH)⁰
Mg	Mg(OH)⁺,MgH $CO 3 +$ ,Mg $CO 30$ ,MgOSi(OH $) 3 +$
Ca	Ca(OH)⁺, Ca $CO 30$
Al	Al(OH $) 3 +$ , Al(OH $) 4 -$
Si	Si₂O(OH $) 60$
Fe	Fe(OH)⁺, Fe(OH $) 20$ , Fe(OH $) 3 -$
C	$CO 20$ , $HCO 3 -$ , H₂ $CO 30$ , HCOOH⁰, HCOO^-, CH₃COOH⁰, CH₃COO^-, $CH 40$ , C₂ $H 60$
H	OH^-

Fig.2 Workflow diagram for calculating aqueous species using mineral dissolution-precipitation method

Fig.3 FluidsLab_FE main operation interface

Fig.4 Deep-Earth carbon. (A) 3D plots showing the effects of pH and oxygen fugacity on the concentration of carbon species under 5 GPa and 600 ℃. (B) pH-log f O 2 diagram showing the stability field of acetate in deep Earth (adapted from [2]).

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