An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling
We present an overview of novel numerical methods for chemical equilibrium and kinetic
calculations for complex non-ideal multiphase systems. The methods we present for …
calculations for complex non-ideal multiphase systems. The methods we present for …
Implementing an equation of state without derivatives: teqp
This work uses advanced numerical techniques (complex differentiation and automatic
differentiation) to efficiently and accurately compute all the required thermodynamic …
differentiation) to efficiently and accurately compute all the required thermodynamic …
Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations
We present a numerical method for multiphase chemical equilibrium calculations based on
a Gibbs energy minimization approach. The method can accurately and efficiently determine …
a Gibbs energy minimization approach. The method can accurately and efficiently determine …
Toward a Spatiotemporal Understanding of Dolomite Dissolution in Sandstone by CO2-Enriched Brine Circulation
J Ma, L Querci, B Hattendorf, MO Saar… - … science & technology, 2019 - ACS Publications
In this study, we introduce a stochastic method to delineate the mineral effective surface
area (ESA) evolution during a recycling reactive flow-through transport experiment on a …
area (ESA) evolution during a recycling reactive flow-through transport experiment on a …
A Lagrangian method for reactive transport with solid/aqueous chemical phase interaction
A significant drawback of Lagrangian (particle-tracking) reactive transport models has been
their inability to properly simulate interactions between solid and liquid chemical phases …
their inability to properly simulate interactions between solid and liquid chemical phases …
Towards a Universal Scaling Method for Predicting Equilibrium Constants of Polyoxometalates
The computational prediction of equilibrium constants is still an open problem for a wide
variety of relevant chemical systems. Particularly, acid dissociation constants (pKa) are an …
variety of relevant chemical systems. Particularly, acid dissociation constants (pKa) are an …
[КНИГА][B] Lagrangian Methods for Modeling Transport, Mixing, and Geochemical Reactions
M Schmidt - 2019 - search.proquest.com
This thesis is concerned with methods for enhancing the current capabilities of Lagrangian
(particle-tracking) methods for modeling transport, mixing, and geochemical reactions. We …
(particle-tracking) methods for modeling transport, mixing, and geochemical reactions. We …