Serial femtosecond crystallography requires reliable and efficient delivery of fresh crystals dissolved in micro-jet towards the X-ray area. We have developed numerical simulations of focusing nozzle in which, in addition to the gas, one or two liquids flow. The presence of two liquids substantially reduces the consumption of precious sample and increases the stability of the sample in comparison with the previous nozzle designs. The applicability of the new nozzle has been tested in DESY, Hamburg with determination of the structure of RNK polimerase II, which discovered new structural details. In addition, the new nozzle was tested with three different protein samples. The simulations of the new nozzle, have been made for two physical models: the fluids mix and the fluids do not mix. We have performed a parametric study how the process parameters of the focusing gas and nozzle geometry influences the stability and formation of micro-jet (its thickness and length). The simulations have been experimentally confirmed. The simulatons enable the design of micro-jets with respect to the requirements of femtosecond crystallography. The paper with the detailed description of the role of the simulations has been accepted into review Nature: Scientific reports (co-authors B. Šarler, G. Belšak, M. Mavrič) and will be published in March 2017.
F.09 Development of a new technological process or technology
COBISS.SI-ID: 4400891In the framework of invited plenary lecture at a specialized conference for development of meshless numerical methods we presented development of these methods for macro-micro simulations of solidification (transport phenomena and solid mechanics) in the presence of electromagnetic fields. We have focused on formulation of problems with free and moving boundaries based on phase-field formulation.
B.04 Guest lecture
COBISS.SI-ID: 1221034Reason: Prof. Šarler developed a new, conceptually simple, meshless numerical approach for treatment of partial differential equations based on radial basis functions with local support, and use it to accurately and efficiently solve numerous natural and technical problems with many unknowns. They encompass multiphase and multiscale systems influenced by electromagnetic fields coupled with nonlinear solid and turbulent fluid mechanics. His main contribution is an original general numerical method, with qualities such as no need for mesh and local integration, simple numerical implementation, adaptivity and usefulness for complex geometries in multiple dimensions. Together with his co-workers he applied the method to systems design in large foreign research centers and for domestic and foreign metallurgical industry. He published the mentioned research in 30 notable articles in leading world scientific journals in the field of development and application of numerical methods. He also received multiple international awards and served as an invited lecturer at several international conferences, universities, and institutes.
E.01 National awards