Thermolab: A Thermodynamics Laboratory for Nonlinear Transport Processes in Open Systems

We developed a numerical thermodynamics laboratory called “Thermolab” to study the effects of the thermodynamic behavior of nonideal solution models on reactive transport processes in open systems. The equations of the state of internally consistent thermodynamic data sets are implemented in MATLAB functions and form the basis for calculating Gibbs energy. A linear algebraic approach is used in Thermolab to compute Gibbs energy of mixing for multicomponent phases to study the impact of the nonideality of solution models on transport processes. The Gibbs energies are benchmarked with experimental data, phase diagrams, and other thermodynamic software. Constrained Gibbs minimization is exemplified with MATLAB codes and iterative refinement of composition of mixtures may be used to increase precision and accuracy. All needed transport variables such as densities, phase compositions, and chemical potentials are obtained from Gibbs energy of the stable phases after the minimization in Thermolab. We demonstrate the use of precomputed local equilibrium data obtained with Thermolab in reactive transport models. In reactive fluid flow the shape and the velocity of the reaction front vary depending on the nonlinearity of the partitioning of a component in fluid and solid. We argue that nonideality of solution models has to be taken into account and further explored in reactive transport models. Thermolab Gibbs energies can be used in Cahn-Hilliard models for nonlinear diffusion and phase growth. This presents a transient process toward equilibrium and avoids computational problems arising during precomputing of equilibrium data

P wawe anisotropy caused by partial eclogitization of descending crust demonstrated by modelling effective petrophysical properties

eismological studies of large-scale processes at convergent plate boundaries typically probe lower crustal structures with wavelengths of several kilometers, whereas field-based studies typically sample the resulting structures at a much smaller scale. To bridge this gap between scales, we derive effective petrophysical properties on the 20-m, 100-m, and kilometer scales based on numerical modelling with the Finite Element Method. Geometries representative of eclogitization of crustal material are extracted from the partially eclogitized exposures on Holsnøy (Norway). We find that the P wave velocity is controlled by the properties of the lithologies rather than their geometric arrangement. P wave anisotropy, however, is dependent on the fabric orientation of the associated rocks, as fabric variations cause changes in the orientation of the initial anisotropy. As a result, different structural associations can result in effective anisotropies ranging from ~0-4% for eclogites not associated with ductile deformation to up to 8% for those formed during ductile deformation. For the kilometer-scale structures, a scale that in principle can be resolved by seismological studies, we obtained P wave velocities between 7.7 and 8.0 km-1. The effective P wave anisotropy on the is ~3-4% and thus may explain the backazimuthal dependence of seismological images of, for example, the Indian lower crust currently underthrusting beneath the Himalaya. These results imply that seismic anisotropy could be the key to visualize structures in active subduction and collision zones that are currently invisible to geophysical methods and thus can be used to unravel the underlying processes active at depth