PhD scholarship in the Capabilities and Limitations of the Classical Primitive Electrolyte Equation of State Approach

Wednesday 19 Jun 19

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The Department of Chemical and Biochemical Engineering, Center for Energy Resources Engineering (CERE), invites applicants for a PhD position on the capabilities and limitations of the classical primitive electrolyte equation of state approach.

This PhD project is part of the ERC Advanced Grant “New Paradigm in Electrolyte Thermodynamics” (ElectroThermo) and in particular of the work package (WP2) which is about exploring the limits of the primitive electrolyte equation of state (e-EoS) approach using both in-house e-EoS and those developed by external colleagues. There is an established collaboration with IFP Energies Nouvelles, France and NCSR Demokritos, Greece with whom a “protocol” database for testing the e-EoS should be developed. Two postdocs in the WP2 investigating the external models will work mostly at IFP Energies Nouvelles and NCSR Demokritos.

Responsibilities and tasks
The overall target of this PhD project is the further development and validation of the electrolyte Cubic Plus Association (e-CPA) EoS, which is based on the primitive approach, previously developed at CERE, DTU Chemical Engineering in the PhD theses of Dr. Bjørn Maribo-Mogensen and Dr. Anders Schlaikjer and published in a series of articles.

First of all, in collaboration with the external partners, a “protocol database” (for development but especially for validation) should be developed. The database should include a wide range of properties (phase behavior, densities, thermal, hydration energies), systems and conditions (T, P, molality, etc.) in order to ensure a comprehensive test of the models. It is of paramount importance to assess the “true” applicability of the primitive approach using the different development methodologies selected by the various partners.

For the e-CPA development to be carried at DTU, besides the comparisons to the other approaches, the following aspects will be considered:
 

  • Evaluation of the input from molecular simulations and single-ion activity coefficients either at the development or at the validation phases;
  • The “concentration limits” and approximations of the Debye-Hückel (DH) equation will be evaluated by comparing the full explicit form, simplified forms and numerical solutions of the Poisson-Boltzmann equation;
  • The limits of the DH model for asymmetric electrolytes and the need for corrections like those proposed by Onsager;
  • The relative significance of the Born term and whether improved representations of the “hydration” terms are needed within the primitive methodology;
  • The role of the dielectric constant will be analysed;
As mentioned, the overall target of the project is to evaluate the capabilities and limits of the classical primitive e-EoS approach where physical (incl. association) effects are enhanced by electrostatic effects, via DH or Mean Spherical Approximation (MSA) theories, and possibly also the Born term. How far can we go with these and when do we need additional contributions from ion-pairs or other effects (ion-ion, ion-solvent associations). Implementation of additional terms is not within the scope of this project but the various needs for further developments should be discussed.

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 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 Associate Professor Nicolas von Solms, 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 Nicolas von Solms, tel: +45 4525 2867, nvs@kt.dtu.dk, or Associate Professor Xiaodong Liang, tel: +45 4525 2877, xlia@kt.dtu.dk, or Professor Georgios M. Kontogeorgis, tel.: +45 4525 2859, gk@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 1 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.