Research Groups

Mineralogy

Workshop Goldschmidt 2017

Workshop “Mineral-fluid reactions: from rocks to atoms. Computer simulations and models at different scales”

12 and 13 August 2017 in Paris

Organisers: Sergey Churakov, Inna Kurganskaya

Workshop on numerical modelling of mineral reaction kinetics will cover basic modeling tools: ab initio, Molecular Dynamics (MD), Kinetic and equilibrium Monte Carlo (KMC and MC), Lattice Boltzmann (LB) techniques as well as continuum scale mass transport modelling coupled with Gibbs energy minimization (GEM) and extended law of mass action (xLMA) methods for multiphase chemical equilibrium calculations. These methods are frequently mentioned and used within the geochemical community. However, since they are not commonly taught in a typical geochemical curriculum of the universities, they also commonly treated as obscure “black box” methods. Therefore, the main goal of the workshop is to overcome this problem and provide a comprehensive overview of these techniques used to study kinetic processes at different scales. The workshop will consist of lectures with practice oriented examples. We start from the coupled mass transport simulations at continuum and pore scales, then move to the mineral-water interface processes understood by means of KMC and MC methods, then “zoom in” into the molecular reaction mechanisms at the atomistic level. The lecture addressing the connections between the macroscopic rate laws and microscopic scale phenomena, and the corresponding “round table” discussion will finalize the workshop.

The workshop is oriented to PhD students, postdocs and earlier carrier research scientists willing to learn and use simulation techniques for mineral-fluid reactions treated as interfacial phenomena.  Our goal is to share our modelling experience with the geochemical community and establish interdisciplinary collaborations between the groups studying mineral reaction kinetics at different scales using a variety of computational and experimental techniques.

Workshops Goldschmidt Conference Paris 2017

Programm Saturday

08:30 - 08:45 Introduction: Overview of the workshop scope and goals
Sergey Churakov, University of Bern/Paul Scherrer Institute, Switzerland
8:45-10:15 Mineral reactivity at the pore scale: Lattice Boltzmann (LB) technique and the modeling of reactive fluid flow
Nikolaos Prasianakis, Paul Scherrer Institute, Switzerland
10:15-10:45 Coffee Break
10:45-12:00  Reactive transport simulation with equilibrium and kinetic treatment of mineral equilibria
Alan Leal, ETH Zürich, Switzerland
   
12.00-14.00   Lunch
   
14:00 -15:00  Molecular dynamics simulations of mineral-fluid interfaces
Paolo Raiteri, Curtin University, Australia
15:00-15:30  Coffee Break
15:30-17:00  Ab initio molecular modelling
Sergey Churakov, University of Bern/Paul Scherrer Institute, Switzerland

Programm Sunday

8:30-10:00  Mineral surface reaction kinetics:  The impact of the length scale and the concept of rate spectra
Rolf Arvidson and Cornelius Fischer, University of Bremen, Germany
10:00-10:30 Coffee Break
10:30-12:00  Kinetic Monte Carlo models:Case studies with mica, quartz, calcite.
Inna Kurganskaya, University of Bern, Switzerland
   
12.00-14.00   Lunch
   
14:00 -15:00  Theoretical foundation of the Kinetic Monte Carlo (KMC) methods and its application to mineral dissolution and growth
Andreas Luttge, University of Bremen, Germany
15:00-15:30  Coffee Break
15:30-17:00  Lecture and round table discussion on macroscopic rate laws and connections with the microscopic phenomena
Inna Kurganskaya, University of Bern, Switzerland

Presenters

Sergey Churakov 

https://www.psi.ch/les/sergey-churakov

Sergey Churakov is the Head of the Laboratory of Waste Management at Paul Scherrer institute and Professor of mineralogy at the University of Bern, Switzerland.

Their research interests include multi-scale geochemical modelling of the transport, thermodynamic processes in porous media, Ab initio and classical atomistic simulations of fluids, solids and fluid-solid interfaces, surface adsorption, chemical reactions on mineral surfaces, as well as theoretical approaches in fluid phase equilibrium.

Andreas Luttge

https://www.researchgate.net/profile/Andreas_Luttge

Andreas Luttge is the Mineralogy group leader at the University of Bremen and MARUM center in Germany and Professor Emeritus at Rice University, United States. Their work is dedicated to the broad spectrum of problems involving solid-fluid interaction with a focus on growth, dissolution, and alteration kinetics. They are interested in materials that interact in surface environments, including minerals, dissolved and colloidal species, organic matter, and microorganisms.

Rolf Arvidson 

https://www.marum.de/en/Rolf_Arvidson.html

Rolf Arvidson is the Reasearch Scientist and Lecturer at the University of Bremen and MARUM, Germany. They are interested in kinetics and thermodynamics of mineral interactions with natural fluids. Their current work is focused on (1) the development of kinetic models for the study of mineral growth, dissolution, nucleation, recrystallization and related processes, and (2) the use of these tools to drive the development of fundamental theories governing mineral properties and behavior.

Cornelius Fischer  

https://www.researchgate.net/profile/Cornelius_Fischer

Cornelius Fischer is the Research Scientist and Lecturer at the University of Bremen and MARUM, Germany. They work on mineral surface reactions: dissolution, growth, replacement, adsorption, nucleation and their expression on mineral surface topography, roughness, structure and composition. Currently they are greatly interested in spatio-temporal variations in diagenetic reaction kinetics.

Inna Kurganskaya

https://www.researchgate.net/profile/Inna_Kurganskaya

Inna Kurganskaya is the Research Assistant at the University of Bern, Switzerland. Their research interest is the development of numerical models of geochemical processes as well as implementation of the multi-scale and interdisciplinary approaches to solve geochemical problems. They are working on the development and application of microscopic Kinetic and equilibrium Monte Carlo models of mineral dissolution, growth, ion adsorption and surface site speciation. 

Nikolaos Prasinakis

https://www.psi.ch/les/nikolaos-prasianakis

Nikolaos Prasinakis is the leader of Transport Mechanisms group at Paul Scherrer Institute, Switzerland. Their research interests cover discrete simulation of fluid dynamics in complex geometries (Lattice Boltzmann method, Random Walk), microscopic modeling of physical processes and reactive flows, as well as simulations in 3D geometries obtained from X-ray micro-tomography.

Allan Leal

https://geg.ethz.ch/allan-leal/

Allan Leal is a Senior Research Associate in the Geothermal Energy & Geofluids Group at ETH Zurich, Switzerland. His research interests are in the development of efficient and stable computational methods and codes for modeling fluid flow, reactive transport, and geochemical reactions. More specifically, he is interested in developing methods for multiphase chemical equilibrium and kinetic calculations, as well as their application in the simulation of fluid flow and reactive transport in porous media. His research heavily relies in numerical optimization (e.g., solving chemical equilibrium requires the minimization of Gibbs energy of the chemical system), finite element methods (e.g., solving fluid flow and reactive transport in porous media requires the solution of a system of partial differential/algebraic equations), and advanced programming techniques using C++ and Python.