The Ph.D. candidate will work in the biophysics group at the Department of Theoretical Physics. He/she will join an established research framework of Dr. Kanduc composed of several group members as well as researchers from institutions abroad, predominantly in Germany. Focused on computer simulations and theoretical studies, the research will delve into supramolecular structures of surfactants and lipids.
Surfactants, also known as “surface-active agents,” possess a unique dual nature with a polar head group compatible with water and a nonpolar tail compatible with oil. This characteristic enables them to self-assemble into micelles and vesicles and adsorb to various interfaces. Surfactants are paramount to a wide range of technological applications, ranging from everyday home and personal care products all the way to agriculture, petrochemistry, and beyond. Of particular interest are lipids, a special class of biological surfactants, which serve as biochemical building blocks in biological matter, including cell membranes and lipoproteins.
The candidate’s primary methodological tool will be Molecular Dynamics (MD), a computer simulation method for modeling the motion of atoms and molecules. Through MD simulations, microscopic insights, often experimentally challenging to access, can be obtained. The candidate will develop computer models of surfactants and lipids using standard interatomic potentials, known as force fields, and will use the departmental high-performance computing cluster for MD simulations. Employing advanced simulation techniques within a self-consistent theoretical framework, the candidate will aim to achieve a comprehensive thermodynamic description of surfactant micellization, aggregation, and interface adsorption. Key topics include investigating foam film stability and rupture, studying lipid nanoparticles and lipid-coated nanobubbles—a novel pharmaceutical drug delivery system gaining significant attention in recent years.
Through modern computational tools and molecular insights, the research aims to elucidate unresolved puzzles surrounding these surfactant-based nanoscopic systems.