Postdoc in Integration of Process Design and Computational Chemistry for Process Intensification

The Process and Systems Engineering Centre (PROSYS) at the Technical University of Denmark (DTU), invites applicants for a multidisciplinary postdoctoral position in the area of integration of process design and computational chemistry towards designing more sustainable intensified processes. This project combines principles and methods of Process Systems Engineering with Computational Chemistry in a project funded by the Danish Hydrocarbon Research and Technology Centre.

Hydrogen sulphide (H2S) is a major impurity in oil and gas production as well as many bio-based processes. Its removal is essential prior to transportation or further processing due to its extremely toxic, acidic and corrosive nature. Some of the off-shore oil and gas production platforms are suffering from elevated levels of H2S in recent years and the production facilities are not designed for such high levels of H2S. Currently, H2S produced at these platforms is removed using a non-regenerative scavenging process. The scavenger reacts with H2S and produces less acidic, water-soluble compounds in an irreversible reaction. Although the current process is rather established, it comes with significant challenges.

Responsibilities and tasks

  • High OPEX: In order to meet quality standards for minimum H2S content in natural gas, excessive amounts of the scavenger are used in offshore productions. This causes enormous operating expenses including but not limited to cost of scavengers, handling cost and shipping large amounts of fresh scavenger to the offshore platforms and logistics. 
  • Environmental concerns: The spent scavenger solvated in the aqueous phase is currently discharged with the produced water. Although the toxicity level of the spent scavenger is not necessarily high, the increasing levels of H2S and the increased mass of discharged spent scavenger is a cause for environmental concern.
  • Fouling issues: Operators [MA1] has for a long time encountered a fouling rich in carbon and sulphur, which clogs up several unit operations, such as wastewater treatment facilities. It has been shown that the fouling originates from the use of scavenger for H2S removal at offshore platforms. Thus, the presence of spent scavenger in the produced oil can result in additional costs for producing the oil.
Therefore, design and development of a new approach that can fulfil the threshold limit requirements and eliminate the disadvantages of the current non-regenerative H2S-scavenging process specifically from an economic point of view is deemed necessary. We intend to design an intensified process feasible to be installed on an off-shore platform that simultaneously removes and converts H2S from produced natural gas to value added product(s) to generate new revenue streams.

The candidate will develop computational chemistry models to identify the extent of possible reaction pathways towards value-added products for H2S conversion. This has to be verified through lab-scale experiments. Furthermore, the candidate will design the intensified unit operation in which the simultaneous removal and conversion is carried out by applying PSE methods and tools. The candidate is expected to carry out numerical optimization of the intensified unit operation in an integrated product-process design fashion. Co-supervising of Ph.D./MSc students working on sister topics and collaboration with other researchers in an international level are required. The team will have access to unique methods, tools and expertise to combine PSE and Computational Chemistry to test concepts and methods developed in this project.  The candidate is expected to work with the team to perform innovative, fundamental, and applied research on:
  • Identification of potential value-added products and catalytic reaction systems for primary decision-making purposes.
  • Early-stage evaluation and feasibility study of the overall process by combining PSE and Computational Chemistry concepts to design a new class of intensified processes·
  • Proof-of-concept demonstration of the process in laboratory-scale experiments. 
  • The candidates should have a PhD degree in chemical engineering or relevant areas such as computational chemistry or applied physics
  • Excellent knowledge of PSE approaches specifically related to mathematical modelling, process design and optimization
  • High-level familiarity with computational chemistry and density functional theory (DFT)
  • Familiarity with programming (Python, C#), process simulators and computational chemistry tools
  • Ability to work in a multi-disciplinary and highly international environment as an independent researcher;
  • Good writing and communication skills in English
Flexibility and self-motivation are desired skills at DTU. In addition, we expect you to be interested in collaboration and take personal responsibility for your work. The following personal qualities are of high relevance for successful completion of this project: 
  • You are driven by pushing boundaries
  • You are motivated by both individual and team accomplishments
  • You understand that reflection and personal development is vital for innovation
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 one year.

You can read more about career paths at DTU here.

Further information
Further information may be obtained from Assistant Professor Seyed Soheil Mansouri, e-mail:; or Associate Professor Martin P. Andersson, e-mail:

You can read more about DTU Chemical and Biochemical Engineering at

Application procedure
Please submit your online application no later than 15 April 2019 (local time)Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link “Apply online”, fill out the online application form, and attach all your materials in English in one PDF file. The file must include: 

  • Application (cover letter)
  • CV
  • Diploma (MSc/PhD)
  • List of publications
Applications and enclosures 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.

DTU is a technical university providing internationally leading research, education, innovation and scientific advice. Our staff of 6,000 advance science and technology to create innovative solutions that meet the demands of society, and our 11,200 students are being educated to address the technological challenges of the future. DTU is an independent academic university collaborating globally with business, industry, government and public agencies.

Deadline: 15 April 2019
Unit: DTU Chemical Eng.
Read the job description and apply online

Post expires on Monday April 15th, 2019