PhD position in Molecular Simulations of Water Structure

fredag 30 aug 19

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Frist 30. september 2019
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The Department of Chemical and Biochemical Engineering, Center for Energy Resources Engineering (CERE), invites applicants for a PhD position on Molecular Simulations of Water structure.

Responsibilities and task
This project will mainly consider the following aspects: 

  • Hydrogen-bonding structure of pure water
    • A methodology to consistently check if a hydrogen bond is formed or not
    • A software to visualize the hydrogen-bonding structure
  • Water (hydrogen-bonding) structure under different conditions
    • Hydrogen-bonding structure under various conditions
    • Hydrogen-bonding structure with co-existing compounds
  • Water (hydrogen-bonding) structure in different confinement
    • Water structure contacting with a surface from molecular simulation and classical density functional theory
    • Water structure confined with nano-particles from molecular simulation and classical density functional theory
  • The relationship of hydrogen-bonding structure and properties, with specific focus on static permittivity
  • Dynamics of water (hydrogen-bonding) structure
    • Ab initio molecular simulation
    • Collaboration with experimental investigations to identify measurable properties
Candidates should 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.

Experience in molecular simulations, statistical mechanics and programming is essential.

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 the DTU PhD Guide.  

The assessment of the applicants will be made by Associate Professor Xiaodong Liang, and Professor Georgios M. Kontogeorgis.

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.

You can read more about
career paths at DTU here

Further information
Further information may be obtained from Associate Professor Xiaodong Liang, tel: +45 4525 2877,, or Professor Georgios M. Kontogeorgis, tel.: +45 4525 2859,

You can read more about DTU Chemical Engineering at

Please submit your online application no later than 30 September 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: 
  • A letter motivating the application (cover letter)
  • Curriculum vitae
  • Grade transcripts and BSc/MSc diploma
  • Excel sheet with translation of grades to the Danish grading system (see guidelines and Excel spreadsheet here)
Candidates may apply prior to obtaining their master's degree but cannot begin before having received it.

Applications and enclosures 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.

The Department of Chemical and Biochemical Engineering at DTU is a leader in innovative teaching and research, built on core technical subjects and engineering scientific disciplines. The teaching and research cover separation processes, reaction engineering, dynamics and process regulation, process and facility planning, unit operations, heat transmission, fluid mechanics and applied thermodynamics. The Department enjoys very close relations with international partners, and especially a wide range of industrial companies.

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 university collaborating globally with business, industry, government and public agencies.