The Eindhoven University of Technology (TU/e), Department of Mechanical Engineering has a vacancy for a PhD student on 'Molecular simulation of chemical degradation in glassy polymers'  in the Polymer Technology group.

We are looking for a PhD student for a four-year research project on the topic of molecular simulation of chemical degradation in glassy polymers. In this computational/theoretical project you will develop and perform molecular simulations (rare-event sampling, transition-state theory, network dynamics) in order to study chemical degradation of glassy polymers by small penerant molecules.

Background:
In the course of physical ageing, or under conditions of oxidative stress, glassy polymers (e.g., polycarbonate) undergo damage initiation and progression in the form of microcracks which finally lead to ultimate damage and loss of their good mechanical properties. Even worse, exposure of polymers to aggressive chemicals or UV-irradiation accelerates chemical degradation. For the functionality of the polymer product to be ensured, the polymeric matrix must remain sufficiently stable throughout the desired life-time and stand up to the thermo-mechanical chemical stresses which thereby arise. However, a bottom-up (i.e., molecular-level based) understanding of how glassy polymers interact with different chemical environments is still missing.

This PhD project is part of a larger project funded by the Dutch Polymer Institute (http://www.polymers.nl): While this PhD project is concerned with chemical degradation, another researcher is working on the effect of UV-irradiation. Since both projects make use of the same underlying technique, a close collaboration is essential and of mutual benefit.

Approach:
Since ageing mechanisms affect the polymer at the molecular scale, investigation of the change in macroscale properties using atomistically-detailed molecular simulations can provide crucial insights into the processes of physical and chemical ageing (this project), as well as UV-induced degradation. Predictions obtained from molecular modelling can limit the need for expensive and time-consuming application tests.

The major complication of using molecular simulations for chemical reactions is the enormous disparity in time-scales. Therefore, instead of using conventional molecular dynamics, an innovative methodology has been developed recently, allowing molecular simulation of polymeric glasses at long time-scales, solely based on their atomistic structure and chemistry, at realistic conditions; this methodology is based on rare-event sampling (transitions between minima in energy-landscape, via saddle-points), using transition-state theory, and network dynamics. This project will use this technique to study the chemical reactions in glassy polymers, for specific systems of industrial relevance.

We are looking for an experienced candidate who meets the following requirements:

• MSc degree in mechanical engineering, physics, materials science, chemical engineering, or related field
• Solid background in molecular simulation techniques, e.g., molecular dynamics simulations, Monte Carlo simulations
• Strong programming and mathematical skills, and a good physical intuition
• Ability to approach problems in an analytical and organized way
• Excellent scientific skills as well as excellent soft skills related to verbal and written communication (in English)

We offer:

• A challenging full-time employment as a PhD student for four years, with an intermediate evaluation after one year, in a highly motivated team at a dynamic and ambitious university. You will be part of a highly profiled multidisciplinary collaboration where expertise of a variety of disciplines comes together. The TU/e is located in one of the smartest regions of the world and part of the European technology hotspot 'Brainport Eindhoven'; well-known because of its many high-tech industries and start-ups.
• To support you during your PhD and to prepare you for the rest of your career, you will have free access to a personal development program for PhD students (PROOF program), and to an excellent addition to your scientific education via the RPK program (http://www.ptn.nu).
• A gross monthly salary and benefits (such as a pension scheme, pregnancy and maternity leave, partially paid parental leave) in accordance with the Collective Labor Agreement for Dutch Universities.
• Additionally, an annual holiday allowance of 8% of the yearly salary, plus a year-end allowance of 8.3% of the annual salary.
• Should you come from abroad and comply with certain conditions, you can make use of the so-called '30% facility', which permits you not to pay tax on 30% of your salary.
• A broad package of fringe benefits, including an excellent technical infrastructure, moving expenses, and savings schemes.
• Family-friendly initiatives are in place, such as an international spouse program, and excellent on-campus children day care and sports facilities.