Project Title: Molecular analysis of the structure of a thermoplastic polyurethane (TPU)

Description: The goal of this project is the investigation of the structure property relationships for a commonly used semicrystalline TPU, such as that used in several commonly known products in the industry and our daily life. With the help of computational and mathematical tools, an atomistic model has been built for this type of material. The major aim of this study is to investigate the equilibrium structural properties of the TPU, with particular emphasis on the interface between domains of different degree of organization. This includes the realization of molecular dynamics simulations and the analysis of the obtained data. This research project is meant to address challenging questions regarding self-organization and structural arrangement in heterogeneous block copolymers.

Tasks:

• Use molecular dynamics simulations to equilibrate atomistic configurations of the TPU
• Use existing and/or create new post-processing computational tools to evaluate properties
• Visualize three-dimensional structures of atomistic configurations
• Locating and characterizing structural features within the semicrystalline model

You will learn:

• How to run molecular dynamics simulations for a commercially important plastic
• How to use widely known simulation software packages
• Computer programming
• How to use Unix-based operating systems
• How to navigate and submit computational jobs on large computer clusters
• Different ways of analyzing, visualizing and post-processing of output data

Desired Skills:

• Knowledgeable in (or motivated to learn): programming with Fortran and/or Matlab and/or C,C++ and/or Python
• Experience and/or interest in data mining, big data processing, machine learning and computational modeling
• Strong reporting skills as we are aiming for publications in top-tier scientific journals

Contact: Nikos Lempesis (nikosl@mit.edu)