Exciting day with PhD students from DTU Chemistry

posted Nov 11, 2016, 4:40 AM by Niels Jensen   [ updated Nov 11, 2016, 12:26 PM ]
Yesterday DTU Chemistry had their 6th annual PhD Symposium at Pharmakon in Hillerød about 45 minutes drive northwest of Copenhagen. It was an exciting day with 13 oral presentation and 27 poster presentations ranging from reservoir simulation to drug discovery. There was also a guest speaker from Zealand Pharma. DTU is the largest engineering university in Northern Europe, and DTU Chemistry is their integrated inorganic chemistry, organic chemistry and physical chemistry with activities ranging from oil reservoir simulation to synthesis of new cancer drug candidates. This fall 21 new PhD students joined the department. Department chairman is Erling H. Stenby, who for many years was the leader of the IVC-SEP group at DTU Chemical Engineering. Professor Stenby moved to DTU Chemistry about six years ago. The PhD Symposium was arranged and hosted by the ChemClub - at club for PhD students at DTU Chemistry.

The day started with a presentation on simultaneous calculation of chemical and phase equilibria of closed systems by Christos Tsanas. Christos' algorithm used Lagrange multipliers for minimization of Gibbs energy, and involve two steps. In the first step the total numbers of moles and the number of phases are fixed, and a subset of equations solved for the Lagrange multipliers.In the second step these Lagrange multipliers are used to solve the complete set of equations. The the stability of the phase(s) are tested, and phases are added if the system is found to be unstable, and the calculations repeated. Christos have successfully tested the algorithm on VL and VLL equilibria of reactive systems. Among the systems tested were MTBE synthesis (I believe the compound was no longer relevant?) and alkylation of m-Xylene to separate it using distillation. The final oral presentation by Duncan Paterson on flash calculations in thermal reservoir simulation solved a similar problem, but did not account for reactions. Duncan's work allows the use flash calculation is reservoir simulation of heavy oil deposit in Canada were steam injection is used to make the oil moveable, such as found e.g. at Cold Lake and Kearl.

Esben Thomas gave a very interesting presentation on deracemization using shaped-pulse dynamic stark control. His simulation involved separation of isomers of 3,5-difluoro-3',5'-dibromobipenyl. The associated experiments was done in collaboration with Aarhus University, and can result in purity of around 90%. Rouzana Thumbayil presented work on development of selective catalysis with metal nanoparticles in porous materials for one step production of MIBK. To my surprise I learned, that MIBK is increasing used in paints, with annual production increasing by10% to currently around 380,000 tons MIBK. In the eighties and nineties MIBK was widely used for washing printed circuit boards, and it was discovered MIBK has a negative effect on pregnant woman. Rouzana catalyst is able to produce MIBK in one step from acetone and hydrogen, and she is comparing nanoparticles with Palladiun, Platin and Gold.The figure to the left shows a TEM of zeolite containing encapsulated gold nanoparticles. Nedjelko Seselj also presented catalyst related resutls, but related to fuel cells and using a graphene supported gold and platinum catalyst.

Arun Kumar talked about understanding the role of structural and chemical properties of the membrane protein presenilin-1 (PSEN1) in Alzheimer's disease. Almost 200 mutations in PSEN1 are believed to cause early-onset of Alzheimer's disease. His work is however, purely molecular dynamic simulations.Gianluca Levi used molecular simulation in direct dynamics studies of transition metal complexes for solar energy conversion. The work done in collaboration with the Department of Physics use the X-ray Free Electron Laser facility at Stanford to study reaction on femto-second time-scales.Peter Jakobsen gave an interesting presentation on use of ionic liquids for NOx removal - not in powerplants, but in other situations. The diagram to the right shows a catalytic cycle for the oxidation of NO in ionic liquids.

Arnab Halder talked about his bioengineered graphene based flexible biosensing platform, which he has developed for measuring blood glucose and cholesterol. The current versions are printed on a flexible substrate for use on the skin. The developed sensors had a linear response in the ranges of interest for medical usage, and have been sucessfully compared to hospital laboratory measurements.

During the afternoon three medical related results were presented. Jorge Peiro talked about prodrugs sensitive to reactive oxygen species for the treatment of chronic inflammatory diseases and cancer. Prodrugs are compounds, which are converted to drugs at the action site inside the cells. Hence they don't have an effect on healthy cells. Kim Motensen talked about high-throughput screening technology for profiling of substrates for histone deacetylase enzymes in rational design of selective HDAC inhibitors. Finally Christian Kjeldsen talked about dynamic nuclear polarization NMR of enzymatic carbohydrate conversion. Equipment has been installed both at Skejby and Rigshospitalet, and clinical application will start early next year. The diagram on the lift shows spectra of a sample containing pyruvate-1 labelled with C-13. The top spectrum is 2048 scans without hyperpolarization, and the bottom a single scan after hyperpolarization.

The poster presentations were dominated by medical related topics, such as Alina Kulakova's poster on "Protein-Excipient Interactions and Protein-Protein Internation in Formulation" or Gokce Engudar's poster on "Development of Transmembrane Ammonium Sulfate and pH Gradient Liposomes for Combined PET/CT Imaging", and by catalysis related topics, such as Irene Tosi's poster on "Zeolites Catalysts for the Hydrolysis of Glycosidic Bonds" or Bo Jessen's poster on "Developments of Catalytic Reactions to Prepare Bio-Based Polymer Building Blocks". The PhD students at DTU Chemistry don't shy away form using advanced technology in their presentations, such as a video clip in an oral presentation or a vidoe presentation as part of a poster.