Research Topic

Numerical Predictive Calculations in Geochemical Systems - Applications and Limitations

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About this Research Topic

Numerical predictive calculations are an important tool in the application and interpretation of geochemistry data as well as prediction of future chemical changes based on this information. Despite more than three decades of application, many limitations still exist and often can lead to erroneous predictions. This volume aims to describe the benefits of utilizing numerical predictive code in geochemistry to a wide range of applications and studies, the limitations in doing this and provide a source of reference for suitable methods and a review of the options available.

Possible topics include, but are not limited to:

Part 1: Principals of Numerical Predictive Calculations
• Review of geochemical codes available
• Conceptualization of models to describe geochemical processes and applications
• Thermodynamic databases and fundamentals of their application and selection
• Benefits of kinetic approach in predictive calculations and comparison to traditional equilibrium thermodynamic approach
• Predictive assessment of isotopic exchange in geochemical reactions

Part 2: Application of Predictive Calculations in Geochemistry
• Application of numerical predictions in magmatic studies
• Application of numerical predictions in sedimentary studies particularly digenesis and karst studies
• Evolution of petroleum systems
• Predictive calculations in understanding formation of hydrothermal ore deposits
• Predictive calculations in the understanding of chemical weathering processes
• Application of predictive calculations in the understanding of global atmospheric gases
• Carbon cycle predictive calculations
• Application of predictive calculations in determining anthropogenic impacts to water
• Isotopic fingerprinting in geochemical reaction modelling
• Estimation of production in solution mining

Part 3: Summary and Challenges
• Review of outstanding uncertainties, future possibilities and perspective on future research requirements


Keywords: Numerical Modelling, Thermodynamic databases, isotopes, carbon cycle, mining


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Numerical predictive calculations are an important tool in the application and interpretation of geochemistry data as well as prediction of future chemical changes based on this information. Despite more than three decades of application, many limitations still exist and often can lead to erroneous predictions. This volume aims to describe the benefits of utilizing numerical predictive code in geochemistry to a wide range of applications and studies, the limitations in doing this and provide a source of reference for suitable methods and a review of the options available.

Possible topics include, but are not limited to:

Part 1: Principals of Numerical Predictive Calculations
• Review of geochemical codes available
• Conceptualization of models to describe geochemical processes and applications
• Thermodynamic databases and fundamentals of their application and selection
• Benefits of kinetic approach in predictive calculations and comparison to traditional equilibrium thermodynamic approach
• Predictive assessment of isotopic exchange in geochemical reactions

Part 2: Application of Predictive Calculations in Geochemistry
• Application of numerical predictions in magmatic studies
• Application of numerical predictions in sedimentary studies particularly digenesis and karst studies
• Evolution of petroleum systems
• Predictive calculations in understanding formation of hydrothermal ore deposits
• Predictive calculations in the understanding of chemical weathering processes
• Application of predictive calculations in the understanding of global atmospheric gases
• Carbon cycle predictive calculations
• Application of predictive calculations in determining anthropogenic impacts to water
• Isotopic fingerprinting in geochemical reaction modelling
• Estimation of production in solution mining

Part 3: Summary and Challenges
• Review of outstanding uncertainties, future possibilities and perspective on future research requirements


Keywords: Numerical Modelling, Thermodynamic databases, isotopes, carbon cycle, mining


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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