PhD scholarship is available at the Department of Chemical Engineering from February 1, 2006.

In this project we will combine cheminformatics (CI) with quantum mechanical modelling (QM) and grid technology. By combining these disciplines, it is possible to arrive at final products (deliverables) that otherwise would be difficult, if at all possible, to obtain. Grid technology will enable generation of large databases with properties calculated using QM. With CI it will be possible to find correlations in the databases for,

• building simple empirical relationships between structural parameters and calculated properties. The relation gives a very fast model for calculating materials properties. The model can be used for screening billions of materials combinations for a requested property
• building empirical relationships between calculated properties and measured properties. In this case the calculated properties are used as descriptors for the CI models

The material systems we will focus on are polymers designed to function as membranes for nano-filtration or nano-spheres used in delivery of active ingredients. We have previously generated permeability property data for polyethylene as a function of its chain length and branching information. Based on this, we have developed a CI-based model that captures the information, and used this model to identify a design of polyethylene that could match the specified product needs. This approach will now be expanded to incorporate also optical properties, electrical properties and more types of polymers so that the combined QM/CI method will have a wider application range. The QM approach is computationally heavy: Each QM-based calculation needed to generate one data point for use in CI may take up to 7 days on a powerful PC. By deploying Grid computing, thousands of such PCs will become available and thousands of data points are easily obtained. Because of the nature of chemical products, the number of feasible alternatives will be many orders of magnitude larger since, as the size of the molecular structure increases, the number of possible solutions explodes. From the calculated data points we will therefore develop CI parameters, and use the CI model to make a coarse grain screening and thereby find the one thousand most promising candidates, among the billions of material combinations. This limited set of candidates can then be studied with QM methods. The overall target of the project is to enable large scale screening of chemicals using high-performance, high-throughput computing. The tangible result of this target will be a chemical database. Yet the underlying algorithms, software components and Grid enabled products can be reused for other large-scale nano-modeling projects. In this way an entirely new result from the project will be the enablement of nano-modeling orders of magnitude above contemporary capabilities. One key result will be a secure Virtual Machine for scientific computing which will make thousands of idle PCs truly available since PC owners, with this technology, need not trust the scientists they donate processing time to.

Candidates should have a master's degree in engineering or a similar degree with an academic level equivalent to the master's degree in engineering. The scholarships for the PhD degree are subject to academic approval, and the candidates will be enrolled in one of the general degree programmes of DTU.

Information about the general requirements for enrolment and the general planning of the scholarship studies is included in the general rules of DTU, which may be obtained by application to the PhD programme office at tel: +45 45 25 11 76 or +45 45 25 11 77.

The salary and appointment terms are consistent with the current rules for PhD degree students.

Further information is available by application to the Department of Chemical Engineering, building 229, DTU, 2800 Kgs. Lyngby, tel: (+45) 4525 2905, fax: (+45) 4593 2906, e-mail: Applications with enclosures in triplicate should be submitted to Assoc. Prof. Jens Abildskov or Prof. Rafiqul Gani at the address indicated above.

Applications must include a CV and documentation of a completed master's degree. All interested candidates irrespective of age, gender, race, religion or ethnic background are requested to apply.

The application must sent to Department of Chemical Engineering and be received no later than January 16, 2006 at 12.00.

Reference:
http://www.dtu.dk/Om_DTU/Ansattelse_paa_DTU/Ledige_stillinger/phd_kt2.aspx