Postdoc in Computational Molecular Design of Mixed Matrix Membranes - DTU C at Danmarks Tekniske Universitet

Copenhagen, Capital, Denmark -

Full Time

Start Date

Immediate

Expiry Date

22 Jun, 26

Salary

0.0

Posted On

24 Mar, 26

Experience

0 year(s) or above

Remote Job

Yes

Telecommute

Yes

Sponsor Visa

Skills

Molecular Simulation, Machine Learning, Force Fields, Atomistic Models, Coarse-Grained Models, Algorithm Development, Simulation Codes, Computational Chemistry, Thermodynamic Properties, Transport Properties, Physics Informed Machine Learning, Material Design, MOFs, MMMs, CO2 Capture, Energy Storage

Industry

Research Services

Description

Are you a skillful and ambitious PhD graduate interested in kicking off your academic career in a renowned research group leading in the field of applied thermodynamics and molecular modeling of materials with a strong scientific and industrial network? The Center for Energy Resources Engineering (CERE) within the Department of Chemical and Biochemical Engineering of the Technical University of Denmark (DTU) welcomes aspiring researchers with polished skills to expand the field of molecular design of mixed matrix membranes using multi-scale molecular simulation and machine learning. This post-doctoral position is part of the Novo Nordisk Foundation RECRUIT Grant entitled “Molecular Design of Novel Materials for Sustainable Technologies (MoDeST)”, which aims to develop a powerful computational platform based on multi-scale methodologies from molecular to macroscopic scale that will guide the design of novel materials to be used for CO2 capture, H2 and energy storage and other sustainable energy technologies. Representative materials of interest include metal-organic frameworks (MOFs), mixed matrix membranes (MMMs), solid-state batteries and others. Physics-inspired machine learning methods will be used to accelerate calculation effort and to provide necessary data to bridge the knowledge gap. Responsibilities and qualifications Computational molecular design is a powerful tool for the design of novel materials with optimum desired properties for industrial applications. Accurate force fields at the atomistic or coarse-grained level are crucial for the prediction of molecular structure and physical properties of materials. Machine learning can accelerate the design of materials, generate missing information and significantly improve the accuracy of predictions. Your primary tasks will be to: * Design, develop, parameterize and implement new force fields at atomistic and coarse-grained level for polymers, MOFs and other chemical systems, * Collaborate closely with other researchers in the project performing computational chemistry calculations, * Calculate molecular structure and physical (i.e., thermodynamic and transport) properties of MMMs, * Develop physics informed machine learning (PIML) models and identify important molecular design parameters for optimum material design. You should be highly qualified in: * Molecular simulation of complex chemical systems using atomistic and/or coarse-grained models, * Design, development and implementation of algorithms and molecular simulation codes at different platforms, * Scientific dissemination through peer-reviewed publications and conference presentations, while familiarity with machine learning methods for material discovery will be highly regarded. As a formal qualification, you must hold a PhD degree (or equivalent) in Chemical Engineering, Materials Science or a closely related discipline. We offer DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility. Salary and terms of employment The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is 2 years. The starting date is 1 December 2026, or as soon as possible thereafter. The position is a full-time position. You can read more about career paths at DTU here [http://www.dtu.dk/english/about/job-and-career/working-at-dtu/career-paths]. Further information Further information may be obtained from Professor Ioannis G. Economou (ioannis.economou@qatar.tamu.edu [ioannis.economou@qatar.tamu.edu]) or Professor Georgios M. Kontogeorgis (gk@kt.dtu.dk [gk@kt.dtu.dk]). You can read more about DTU Chemical Engineering at www.kt.dtu.dk [http://www.kt.dtu.dk/]. If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark [https://www.dtu.dk/english/about/job-and-career/moving-to-denmark]. Application procedure Your complete online application must be submitted no later than 1 June 2026 (23:59 Danish time). Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", fill out the online application form, and attach all your materials in English in one PDF file. The file must include: * Application (cover letter) with a clear motivation for the position, * CV * Academic Diplomas (MSc/PhD – in English), * List of publications. Applications received after the deadline will not be considered. All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply. As DTU works with research in critical technology, which is subject to special rules for security and export control, open-source background checks may be conducted on qualified candidates for the position. CERE is an independent, university based, research unit with more than 40 years of expertise in the field. The CERE co-workers are a mix of internationally renowned scientists and the sharpest young talents from different scientific communities around the group. The research center unites experience with unique talent and educates tomorrow’s scientists and engineers. At DTU Chemical Engineering it is our mission to develop and utilize knowledge, methods, technologies, and sustainable solutions within: Chemical and biochemical process engineering and production, Design of chemical and biochemical products and processes, Energy and environment. DTU – For the benefit of society since 1829 DTU is one of Europe's leading elite technical universities. Through research and education at an international top level, we create solutions to the major societal challenges of our time and help secure Europe's global leadership in sustainable technological development. Since Hans Christian Ørsted founded DTU almost 200 years ago, our mission has remained the same: We develop and create value through the natural and technical sciences for the benefit of society. DTU has 13,800 students, 1,600 PhD students, and 6,500 employees. We work in an international environment and have an inclusive, stimulating, and informal work culture. DTU has campuses in all parts of Denmark and in Greenland and collaborates with the best universities around the world.

Responsibilities

The primary tasks involve designing, developing, parameterizing, and implementing new force fields for various chemical systems, alongside performing computational chemistry calculations to determine molecular structure and physical properties of Mixed Matrix Membranes (MMMs). Additionally, the role requires developing Physics Informed Machine Learning (PIML) models to identify optimal molecular design parameters for material development.