PROGRAM
[All times BST]
16th of May – Workshop
Hawthorn Studio, Nucleus Building
13.00: Arrival of Workshop Participants, Refreshments
14.00 – 17.30: Workshop [More Information]
From 18.00 onwards: Refreshments & BBQ (outside of the Nucleus Building). All participants to the meeting are welcome!
17th of May – Meeting
Elm Lecture Theatre, Nucleus Building
[* online presentation]
9.00: Arrival, Registration
9.30: Opening Remarks
Session 1. Creating Accurate Clay Models
9.40
Michael Holmboe [Umeå University, Sweden]
Angling for a New (Clay-)Mineral Forcefield
10.10
Sam Shepherd [Queen’s University Belfast, UK]
Peeling back the Layers; Incorporating Dispersion Interactions and Quantum Mechanics at Clay Mineral Interfaces
10.30
Hannah Pollak [University of Edinburgh, UK]
Automating the procedure for clay mineral models with ClayCode
10.50
Coffee Break
11.10
* Keynote 1: Andrey Kalinichev [IMT Atlantique, France]
Recent Advances in ClayFF Force Field Development for Computational Molecular Modeling of Clays, other Nanostructured Materials, and their Fluid Interfaces
11.50
* Sébastien Le Crom [IMT Atlantique, France]
Modeling Fluids and Solute Behavior in Unsaturate Clays: Insights from Polarizable MD Simulations
12.10: Lunch & Posters
Session 2. Application within Clay Science
13.30
Keynote 2: Chris Greenwell [Durham University, UK]
Combining Experiment and Simulation to understand Wetting Alteration and Swelling in Clay Minerals
14.10
Natalia Martsinovich [University of Sheffield, UK]
Modelling mineral-organic interactions: Adsorption of organic molecules and biomolecules on the a-Al2O3 (0001) surface
14.30
* Rixin Zhao [China University of Petroleum (East China), China]
Revealing crucial effects of reservoir characteristics and hydrocarbon fractions on fluid behaviour in kaolinite pores
14.50
* Prashil Badwaik [IIT Bombay, India]
Adsorption of Light Oil on Rock Surfaces: A Molecular Dynamics Simulations Study
15.10
* Ateeque Malani [IIT Bombay, India]
Role of Ion-Size and Ion-Hydration on Clay Swelling
15.30
Coffee Break
15.50
Valentina Erastova [University of Edinburgh, UK]
Between the sheets. Molecular study of the layered minerals applications from environmental sorptive materials on Earth to biosignatures in Space
16.20
Sarah Stewart [University of Edinburgh, UK]
The search for the origins of life: Using molecular modelling to bridge across time and space scales
16.40
Jakub Ličko [IMT Atlantique, France]
Investigating How the Adsorption of Actinyls on Clay Minerals is Affected by Small Organic Molecules
17.00
Abhishek Soni [University of British Columbia, Canada]
Unraveling heterogeneous ice nucleation mechanism using molecular simulation and machine learning
17.30: Student awards and Closing Remarks
Posters
Outside of the Elm Lecture Hall
Omar Nuruzade [Miami University, USA]
Organic-mineral interactions under natural conditions – a computational study of flavone adsorption on smectite clay
Edgar Galicia Andres [Institute of Molecular Modeling and Simulation, BOKU, Austria]
Water pillars as bridges/channels for the adsorption of soil solutions on kaolinite
Mehdi Ghasemi [University of Manchester, UK]
Partitioning of hydrogen/cushion gas in clay minerals; molecular study
Jonathan Reid [University of Edinburgh, UK]
Clays and evidence for life. Exploring the potential biogenicity of Martian clay adsorbants, and the danger of false biosignatures
Catriona Sellick [Durham University, UK]
Swelling of Compacted Bentonite in Organic Solvents
Rodgers Swai [Umeå University, Sweden]
Molecular dynamics simulation of ciprofloxacin adsorption on sodium montmorillonite
Xunyi Zhu [University of Edinburgh, UK]
Exploring Martian Biosignatures: Absorption Characteristics of Amino Acids and Peptides on Clay Minerals
Molecular Modelling in Clay Science Meeting & Workshop 