Case Study: Constructing Complex Mesoscopic Surfaces

Overview

Teaching: 20 min
Exercises: 0 min

Questions

• Can I see an example of how people use HPC systems?

Objectives

• Show a real-world example of HPC system use

Sophie Finnigan IBM Reseach/Imperial College

Presentation PDF

Abstract

During my three month internship I worked on constructing complex mesoscopic surfaces. Surfaces are naturally heterogeneous and are currently not accurately simulated, resulting in poor understanding of surface-fluid interactions. The internship was focussed on developing a workflow which could generate complex surfaces with physical and chemical defects for mesoscopic simulations. The presentation summarises the work done across the internship and the future scope of the project.

Bio

I’m currently entering the second year of my PhD after completing a 3 month internship with the IBM chemistry team. I am a student in the Theory and Simulation of Materials Centre of Doctoral Training (TSM-CDT) at Imperial College London and based within the chemistry department. The research I do investigates modelling the environmental decomposition of chemical warfare agents, in particular the nerve agent VX, across a range of time and length scales. Originally, I did my undergraduate at Lancaster University studying maths, chemistry and biology as part of the Natural Sciences degree scheme. After which, I moved both location and field, relocating to London and completing a masters in physics and material science with the TSM-CDT before progressing on to the PhD.

Key Points

• HPC systems are a tool that can be used in many research areas