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PhD scholarship in Advanced Thermodynamic Models for Water

The Department of Chemical and Biochemical Engineering, Center for Energy Resources  Engineering (CERE), invites applicants for a PhD position on advanced thermodynamic models for water.

This PhD project is part of the ERC Advanced Grant “New Paradigm in Electrolyte Thermodynamics” (ElectroThermo) and in particular of the work package (WP1) which is related to the development of a non-primitive electrolyte equation of state. The first step in the development of such a model is to have a complete equation of state which accounts for all “physical” interactions (dipolar, association, etc) and where in principle the dielectric constant is an output rather than an input. However, prior to doing this, we need to establish a complete model for water, the key solvent in most electrolyte solutions and possible importance of water structure in electrolyte solutions.

Responsibilities and tasks
The overall target of this PhD project is to develop a theoretically-sound but hopefully engineering model for water which can be incorporated in association models like CPA and PC-SAFT and to test it for “simple” aqueous electrolyte solutions.

Such association models are partially successful for aqueous (non-electrolyte) systems using typically a tetrahedral-type structure for water. It is unclear whether this water structure is fully correct, as some modern theories claim that water is best represented by a two-structure model (maybe a mixture of tetrahedral and other “simpler” structures). There are several other “theoretical” aspects of water which these association theories do not account for e.g. polarity or polarizability effects (in combination/distinction from association) or the water hydrogen bonding co-operativity. Maybe because of all the above, these association theories, despite the diverse successes, cannot describe the various anomalous of water, neither for pure compounds (e.g. maximum of water density or speed of sound, other extremes) nor for mixtures (e.g. minimum of hydrocarbon solubility in water). Changes in the structure of water have been also reported as playing an important role in electrolyte solutions, including explaining the minimum of activity coefficients with respect to concentration. The degree of dissociation of strong electrolytes has, in this context, also been debated.

It is the first target of the project to review water model studies and select the most important and promising effects (two-state, polar/polarizability, co-operativity, etc) to implement in association theories towards the development of a more complete model which will, then, be tested against all known water-anomalies both in the pure component state and mixtures (with hydrocarbons and electrolytes).

In addition, the role of water structure in understanding the hydrophobic effect and Hoffmeister series will be investigated it time permits it.

Qualifications
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.

A strong background on thermodynamics, mathematical modelling, and programming experience with FORTRAN or C/C++ 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.  

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

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 Professor Georgios M. Kontogeorgis, tel.: +45 4525 2859, gk@kt.dtu.dk, or Associate Professor Xiaodong Liang, tel: +45 4525 2877, xlia@kt.dtu.dk

You can read more about DTU Chemical Engineering at www.kt.dtu.dk

Application
Please submit your online application no later than 15 August 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.