Fully Funded PhD in Computational Thermodynamics of Emulsion Properties

Location: Denmark
Application Deadline: 1 March 2024
Published: 3 weeks ago

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PhD scholarship in computational thermodynamics of emulsion properties. You will use first-principles methods to predict complex phase diagrams for surfactant-based systems to accurately describe emulsion behaviour as a function of composition, temperature and salinity.

Emulsions form the basis of products used by millions of people in their day-to-day life. Despite the large use of emulsion-based products (e.g. cosmetics, paint, food, and pharmaceuticals), formulating emulsions is time consuming and expensive, often resorting to trial-and-error approaches. Reliable first-principles methods for prediction of the entire phase diagram are lacking, because of the complexity of the system. Predictive methods exist but are often too computationally intensive to cover the whole parameter space, like molecular dynamics-based methods, or too inaccurate for emulsions, like group contribution methods.

If one could shorten the time to find the optimal composition for a desired emulsion formulation, this could vastly improve the efficiency of formulated product development in a range of industrial settings. In this project, we aim to develop a fast and robust method for predicting full emulsion phase diagrams based on density functional theory and the COSMO-RS implicit solvent model, allowing prediction of emulsion properties from first-principles.

Responsibilities and qualifications

The project will include performing a large number of density functional theory calculations for a range of oil and surfactant molecules. You will need to be able to work systematically and in a organized way to produce a relevant database for the thermodynamic calculations using the results from the density functional theory calculations. Initially, you will predict the whole phase daigram, as a function of composition, temperature and salinity, but your overall focus during the project will be to develop a novel automated way to identify the key features, such as phase boundaries, with high accuracy. You will work with nearby colleagues, and with both academic and industrial partners abroad.

Your primary tasks will be to:

  • Perform density functional theory calculations for a range of model oils and surfactants.
  • Develop automated methods for describing a multiparameter phase diagram with thermodynamic calcuations (using COSMO-RS) of partitioning and phase behaviour.
  • Analyze phase diagrams and compare to conceptual theories.
  • Work with experimentalists formulating microemulsions, in industry and academia to compare key features in the phase diagrams with experimental data, e.g. the interfacial tension between the oil and water phases.

Desired qualifications include:

  • Good knowledge and passion for theoretical and computational work. Experience in density functional theory calculations is a plus.
  • Good knowledge of thermodynamics.
  • Knowledge of at least one programming language, preferably python, is required.
  • The group has a number of international collaborations, and the position requires applicants to be highly organized and fluent in English.
  • An open and friendly nature, not afraid to learn something new.

You must have a two-year master’s degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master’s degree.

Approval and Enrolment 

The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see DTU’s rules for the PhD education.

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 appointment terms 

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 3 years.

The position is available immediately and a starting date as soon as possible is desired.

You can read more about career paths at DTU here.

Further information 

Further information may be obtained from Georgios Kontogeorgis, gk@kt.dtu.dk or Martin Andersson, martin.andersson@kfupm.edu.sa.

The project will be supervised by Professor Georgios Kontogeorgis, Program Leader Martin Andersson and associate professor Xiaodong Liang.

You can read more about DTU Chemical Engineering at 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. Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU.

Application procedure 

Your complete online application must be submitted no later than 1 March 2024 (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:

  • A letter motivating the application (cover letter)
  • Curriculum vitae
  • Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale.

You may apply prior to ob­tai­ning your master’s degree but cannot begin before having received it.

Applications received after the deadline will not be considered.

All interested candidates irrespective of age, gender, race, disability, religion or ethnic background are encouraged to apply.

Technology for people

DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.

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