The Workshop on Integrating Simulations and Experiments for Advanced Applications was held on January 13, 2026, at the Palace of the Serbian Academy of Sciences and Arts, Belgrade. The event was jointly organized by the Institute of Physics Belgrade (Miljan Dašić, Igor Stanković, Jelena Pešić) and the Institute of Technical Sciences of SASA (Mateja Jovanović, Lidija Mančić). The workshop brought together researchers from academic and industrial institutions from Serbia, Germany, the Czech Republic, Chile, Austria, the United Kingdom, and France. Participants presented recent scientific and technological results achieved within three European Union–funded projects: BLESSED, ULTIMATE-I, and HIP-2d-QM.The thematic focus of the workshop encompassed fuel cells and functional materials, advanced simulation methodologies, and textiles and structures for optical and space applications. The presented contributions highlighted the strong synergy between experimental techniques and computer simulations across multiple length scales, ranging from atomistic and molecular levels to mesoscale and continuum descriptions.
ReaxFF and classical potentials for modeling the interaction of small molecules with graphene
Presenter: Dr Igor Stanković (Institute of Physics Belgrade; Sensor Infiz, Belgrade)
Project: ULTIMATE-I
Dr Stanković presented research on the collective dynamics of small molecules in nanoscale carbon-based systems. The first example addressed the intercalation mechanism of aluminum fluoride (AlF₃) into graphite electrodes for rechargeable aluminum batteries, investigated by combining scanning tunneling microscopy, density functional theory (DFT) calculations, and large-scale molecular dynamics simulations. The second example highlighted the role of water molecular dynamics in the ferroelectric response of graphene nanoribbon–based devices. It was demonstrated that water molecules stabilize the ferroelectric effect through intermolecular Coulomb interactions, with important implications for neuromorphic computing and memory devices.
Engineering Current Paths in MoS₂ Nanonetworks for Thin-Film Electronics
Presenter: Dr Jelena Pešić (Institute of Physics Belgrade; Montanuniversität Leoben, Austria)
Project: HIP-2d-QM
Dr. Pešić presented her research on solution-processed MoS₂ nanonetworks for scalable thin-film electronics. By combining in-operando Kelvin probe force microscopy with a diagram-based network model, dominant current pathways and pronounced potential drops at the junctions between nanoparticles were identified. The results demonstrate that the junction resistance typically exceeds the resistance of the MoS2 flakes themselves, providing a clear explanation for the predominantly junction-limited charge transport in these nanonetworks.
Development of Carbon Fiber–Reinforced Polymer Replicated Mirrors for Lightweight Visible–Long-Wave Infrared Optics
Presenter: Dr Carlos Garcia (Federico Santa María University, Valparaíso, Chile)
Project: ULTIMATE-I
Dr. Garcia presented a complete replication process for fabricating spherical, parabolic, and planar optical mirrors up to 1 m in diameter from carbon fiber–reinforced polymer (CFRP). The process encompasses high-precision mandrel preparation, CFRP layup and consolidation, vacuum bagging, thermal curing, and the deposition of reflective coatings such as gold. Optical metrology combines classical techniques (knife-edge and Ronchi tests) with interferometric measurements to quantify surface figure and optical quality. The target performance metrics include surface shape accuracy in the visible range consistent with the Rayleigh criterion (λ/4, ~520–550 nm), low microroughness and integrated scattering, and high reflectivity spanning the visible to the long-wave infrared (LWIR, 8–14 μm). The presented approach enables applications ranging from educational and amateur telescopes to segmented professional optics, solar concentrators, detector systems, and CubeSat missions for far-infrared Earth observation.
Freudenberg Technology Innovation: Advancing Materials and Processes Through Simulation
Presenters: Matthias Baldofsky (Freudenberg Technology Innovation, Weinheim, Germany) and Dr Marcin Rybicki (Freudenberg e-Power Systems, Munich, Germany)
Project: BLESSED
The presentation provided an overview of the Freudenberg Group and its central R&D unit, Freudenberg Technology Innovation (FTI). Particular emphasis was placed on the Digital Modeling Department, which advances simulation-based approaches to accelerate innovation in materials and product development. The integration of computational methods—ranging from atomistic and molecular dynamics simulations to continuum-scale modeling—into the development process was highlighted, with illustrative examples demonstrating the synergy between experimental research and digital modeling.
Multiscale Modeling of Enzyme–Substrate Interactions
Presenter: Dr Miljan Dašić (J. Heyrovský Institute of Physical Chemistry, Prague; Institute of Physics Belgrade)
Project: BLESSED
Dr. Dašić presented a multiscale modeling approach based on molecular dynamics and coarse-grained simulations to investigate substrate recognition, binding, and processing by enzymes. By combining atomistic simulations with enhanced sampling techniques and coarse-grained representations, the approach captures both local interaction patterns and long-timescale conformational dynamics that govern binding affinity and catalytic efficiency.
Understanding Electrode Fabrication and Carbon Degradation in PEMFCs Using Density Functional Theory and Discrete Element Method Simulations
Presenters: Mathilde Rousseau (Freudenberg Technology Innovation, Weinheim, Germany; Imperial College London, UK) and Surabh Bharat Vijayaraghavan (Freudenberg Technology Innovation, Weinheim, Germany; University of Picardy, Amiens, France)
Project: BLESSED
The presentation addressed key aspects of the catalytic layer in proton exchange membrane fuel cells (PEMFCs). In the first part, density functional theory (DFT) was employed to analyze the oxidation of the carbon support (carbon corrosion) in an electrocatalytic aqueous environment, using naphthalene as a model compound. An elementary reaction mechanism with associated energy barriers was established to identify the rate-determining steps governing the overall carbon degradation process. The second part introduced a novel discrete element method (DEM) model to simulate the dynamics of carbon catalyst aggregation during electrode fabrication. The model captures the evolution of the electrode microstructure from dispersion through drying, and the resulting digital microstructures are quantitatively characterized and validated against tomographic experimental data.
Hydration-Controlled Water Network Formation and Density in Crystalline and Amorphous Nafion Membranes
Presenter: Mateja Jovanović (Freudenberg Technology Innovation, Weinheim, Germany; Institute of Technical Sciences, SASA)
Project: BLESSED
Mateja Jovanović presented a molecular simulation study of the relationship between hydration level and density in amorphous and crystalline Nafion membranes. Proton exchange membrane (PEM) fuel cells rely on hydrated polymer electrolytes such as Nafion, whose density and transport properties are governed by nanoscale structural organization. Water clustering analysis revealed a distinct hydration-driven transition from isolated water domains to percolating and fully interconnected networks. Crystalline systems exhibited earlier percolation and consistently higher densities across all hydration levels, attributable to improved molecular packing arising from ordered polymer backbones and aligned water channels, as confirmed by Voronoi analysis. To improve the molecular-level description of protonated environments, the hydronium force field was additionally reparameterized using density functional theory (DFT) reference data, ensuring compatibility with the employed water model and a realistic local solvation structure.
