PhD Candidate in Molecular Simulation

Department/faculty: Mechanical, Maritime and Materials Engineering
Level: Master degree
Working hours: 38 hours per week
Contract: 4 years
Salary: €2191 to €2801 per month gross

Mechanical, Maritime and Materials Engineering

The 3mE Faculty trains committed engineering students, PhD candidates and post-doctoral researchers in groundbreaking scientific research in the fields of mechanical, maritime and materials engineering. 3mE is the epitome of a dynamic, innovative faculty, with a European scope that contributes demonstrable economic and social benefits.

Research in the Process and Energy (P&E) Department focuses on process and energy technology within a mechanical engineering context. This means that a process or energy conversion is part of an apparatus. Continuum fluids are the common denominator, either as a process material, carrier, or solvent, or as a medium through which a transport process, separation process, or chemical conversion is carried out. Research covers the range from full equipment scale down to the molecular scale. Our laboratories have several large-scale experimental facilities that are unique in the world.

It is a major challenge for engineers to provide the world with an increasing standard of living, while significantly reducing the resulting ecological footprint. Engineering thermodynamics is a crucial tool for meeting this challenge, as it is indispensable for the development of energy-efficient processes. Our mission is to apply and develop methods, tools, and processes which lead to more energy-efficient processes. Molecular thermodynamics and simulation are important research areas in our group, as it is often very difficult to access the required small length scales experimentally.

Job description

Deep Eutectic Solvents (DESs) and Ionic Liquids (ILs) are attracting increasing interest due to their excellent solvent properties, low vapour pressure, and non-flammability. They are often qualified as green solvents and are considered as a replacement for conventional organic solvents. Widespread application is currently impeded by high viscosities and low mass transfer rates. As it is impossible to experimentally investigate all possible ILs and DESs, obtaining a detailed molecular understanding is absolutely crucial for the selection of the optimal IL or DES for a given application. Compared to conventional solvents, property predictions are seriously hindered by the existence of structural heterogeneities, which are due to the interplay between hydrogen bonding and electrostatic and hydrophobic interactions. These heterogeneities have a very large influence on thermophysical properties but systematic knowledge is currently not available. Molecular simulation and theory will be used to obtain a solid fundamental understanding of the relation between microscopic structural heterogeneities of ILs and DESs, their thermophysical properties, and their chemical composition. Using advanced Monte Carlo and Molecular Dynamics algorithms, we investigate the structure of DESs and ILs and how this affects thermodynamic properties. Ultimately, this approach will lead to better design criteria for ILs and DESs as novel green solvents.


We are looking for a PhD candidate with a strong background in physics, chemistry, mechanical engineering, mathematics, computer science, or a related discipline. Prior experience with molecular simulation is not required but will be considered an advantage. Candidates with experience in (scientific) programming will be preferred. Good communication skills are essential for the completion of the project.

Conditions of employment

The TU Delft offers a customisable compensation package, a discount for health insurance and sport memberships, and a monthly work costs contribution. Flexible work schedules can be arranged. An International Children’s Centre offers childcare and an international primary school. Dual Career Services offers support to accompanying partners. Salary and benefits are in accordance with the Collective Labour Agreement for Dutch Universities.
As a PhD candidate you will be enrolled in the TU Delft Graduate School. The TU Delft Graduate School provides an inspiring research environment; an excellent team of supervisors, academic staff and a mentor; and a Doctoral Education Programme aimed at developing your transferable, discipline-related and research skills. Please visit for more information.

Information and application

For more information about this position, please contact Dr. Othonas Moultos, To apply, please e-mail an application letter, CV, publication list, and contact information of at least two references by July 1st, 2017 to using the vacancy title as subject header. All required documents should be combined into a single PDF file. The available position will be filled as soon as possible (i.e. once a suitable candidate is found). This means that the selection of candidates will start even before the application deadline.

Enquiries from agencies are not appreciated.


Mechanical, Maritime and Materials Engineering
Master degree
Working hours
4 years
€2191 to €2801 per month gross

Closing date
July 1, 2017
Vacancy nr.


For more information about this job, please contact Dr. Othonas A. Moultos, Assistant Professor.


For more information about the application procedure, please contact O. Moultos/Process & Energy.