eSSENCE@LU 8:1 - Assembling a toolbox for atomistic simulations of clay: Validation of experiments and coarse-grained modelling

  • Skepö, Marie (PI)
  • Koder Hamid, Mona (Research student)
  • Holmboe, Michael (Researcher)

Project: Research

Project Details

Description

The purpose of this project is to define a toolbox for studying structure and swelling of layered clay particles on the coarse-grained and atomistic level.
Natural clays are one of the oldest materials used by humans. For example, some of the earliest pottery shards recovered are dated to around 14,000 BC, and were found in central Honshu, Japan. Besides the use in ceramics, clays have been an important material for construction since ancient times and is still used as bricks and tiles. Clay attains some of its most useful properties when in contact with water, due to the fact that clay consists of layered and hydrophilic nanoparticles (i.e., tiny particles of stacked sheets that like water), which can undergo swelling upon hydration (i.e., increase in volume by taking up water between the sheet as well as between particles). This has resulted in the use of clays in many industrial applications, for instance as sealants in waste liners (geo-membranes) for nuclear waste, and for mine tailing ponds, since clays can reduce the overall permeability and leakage of water and contaminants.
In this research, the emphasis will be on how the (micro)structure of saturated clays is affected upon changes of the physico-chemical properties of the solution, as well as other molecular species such as multivalent ions and organic macromolecules. The goal of this research is to be able to model larger and more complex systems in a computationally efficient way.
Short titleeSSENCE@LU 8:1
StatusFinished
Effective start/end date2022/01/012023/12/31