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1.
Integrated design, simulation, and experimental validation of advanced cellular metamaterials
Nejc Novak, Zoran Ren, Matej Vesenjak, 2025, original scientific article

Abstract: Cellular metamaterials offer supreme properties for engineering, medicine, and defence, but their transition to industrial use faces design, fabrication, and characterisation challenges. This review provides an overview of 20 years of advancements in cellular structures, from open-cell foams to triply periodic minimal surfaces (TPMS), presenting novel fabrication techniques (e.g., explosive compaction for UniPore structures) and demonstrating validated computational models for optimising graded auxetic and hybrid TPMS lattices. The study indicates that porosity and base material primarily govern energy absorption, with closed-cell foams and TPMS outperforming other geometries. Additive manufacturing enables spatially graded designs with tailored mechanical properties. This work accelerates the development of next-generation metamaterials for crash absorption, blast protection, and biomedical devices.
Keywords: cellular structures, metamaterials, experimental testing, computational simulations, mechanical properties
Published in DKUM: 09.12.2025; Views: 0; Downloads: 3
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2.
Unveiling polyphenol-protein interactions : a comprehensive computational analysis
Samo Lešnik, Marko Jukič, Urban Bren, 2025, original scientific article

Abstract: Our study investigates polyphenol-protein interactions, analyzing their structural diversity and dynamic behavior. Analysis of the entire Protein Data Bank reveals diverse polyphenolic structures, engaging in various noncovalent interactions with proteins. Interactions observed across crystal structures among diverse polyphenolic classes reveal similarities, underscoring consistent patterns across a spectrum of structural motifs. On the other hand, molecular dynamics (MD) simulations of polyphenol-protein complexes unveil dynamic binding patterns, highlighting the influx of water molecules into the binding site and underscoring limitations of static crystal structures. Water-mediated interactions emerge as crucial in polyphenol-protein binding, leading to variable binding patterns observed in MD simulations. Comparison of high- and low-resolution crystal structures as starting points for MD simulations demonstrates their robustness, exhibiting consistent dynamics regardless of the quality of the initial structural data. Additionally, the impact of glycosylation on polyphenol binding is explored, revealing its role in modulating interactions with proteins. In contrast to synthetic drugs, polyphenol binding seems to exhibit heightened flexibility, driven by dynamic water-mediated interactions, which may also facilitate their promiscuous binding. Comprehensive dynamic studies are, therefore essential to understand polyphenol-protein recognition mechanisms. Overall, our study provides novel insights into polyphenol-protein interactions, informing future research for harnessing polyphenolic therapeutic potential through rational drug design.
Keywords: polyphenols, polyphenol-protein complexes, molecular dynamics simulations, noncovalent interactions, water-mediated interactions, glycosylation, dynamic behavior
Published in DKUM: 14.08.2025; Views: 0; Downloads: 4
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3.
Experimental testing and numerical bite simulation of complete acrylic dentures in eugnathic and progenic occlusal relationships
Martin Pavlin, Robert Ćelić, Nenad Gubeljak, Jožef Predan, 2025, original scientific article

Abstract: Complete dentures are exposed to complex masticatory forces that may lead to material fatigue and eventual structural failure. Occlusal relationships, such as eugnathic and progenic, influence the distribution of these forces significantly. Understanding their biomechanical impact is essential for improving denture design and longevity. The aim of this study was to evaluate the mechanical behaviour of complete dentures under bite loads in eugnathic and progenic occlusal relationships, using both experimental testing and numerical simulations. The focus was placed on identifying the conditions that lead to initial damage and the patterns of stress distribution. The material properties of the denture base and artificial teeth were determined through experimental tensile and compressive testing on cylindrical PMMA specimens. The denture geometry was acquired via 3D tomography based on impressions of an edentulous patient. Experimental testing of the denture bite was conducted to determine the force thresholds at which the initial cracks occur. Numerical simulations were carried out using finite element analysis at bite loads of 100 N and 200 N in both occlusal types, incorporating the obtained material parameters. The experimental results showed that the first signs of denture damage occurred at 6400 N in eugnathic occlusion and 7010 N in progenic occlusion. The numerical simulations confirmed that, during occlusion, the pressure is redistributed across multiple contact points, with a broader distribution reducing the localised stress. This redistribution was more efficient in eugnathic occlusion, which reduced the risk of longitudinal cracking in acrylic teeth. In contrast, progenic occlusion showed higher susceptibility to fractures within the acrylic denture base, particularly between adjacent teeth. Both the experimental and numerical approaches demonstrated that occlusal relationships affect the mechanical resilience of complete dentures directly. The findings highlight that eugnathic occlusion offers biomechanical advantages in stress distribution, potentially reducing the risk of fracture. Incorporating occlusal analysis into denture design protocols can enhance clinical outcomes and improve prosthetic longevity.
Keywords: bite force, finite element method, dental biomechanics, numerical simulations, complete acrylic dentures, occlusal force distribution, occlusal pressure distribution
Published in DKUM: 11.06.2025; Views: 0; Downloads: 12
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4.
Fatigue behaviour of different chiral auxetic structures using a numerical approach
Branko Nečemer, Patrik Lampret, Srečko Glodež, 2025, original scientific article

Abstract: This study presents the computational analysis for determining the fatigue life of different chiral auxetic structures made of aluminium alloys 5083-H111. The influence of Poisson's ratio on the loading process was investigated to determine which structures exhibited the auxetic effect and how intense it was. Finally, the fatigue life calculation was performed using the strain life approach in the framework of the ANSYS software. The fatigue life determination was evaluated using the approach of amplitude strains, amplitude forces, and strain energy density per cycle. The computational results were described and presented according to predefined approaches, from which it was determined which chiral structure can withstand the highest number of loading cycles at the prescribed load, and which structure shows the most favourable combination of mechanical and physical properties.
Keywords: advanced metamaterials, chiral auxetic structures, fatigue behaviour, numerical simulations, aluminium alloys
Published in DKUM: 20.05.2025; Views: 0; Downloads: 13
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5.
Structural integrity and life assessment of Ti-6Al-4V orthopaedic implants
Katarina Čolić, Svetlana M. Kostić, Simon Sedmak, Nenad Gubeljak, Aleksandar Grbović, 2024, original scientific article

Abstract: This paper presents an experimental and numerical analysis of the mechanical behaviour of orthopaedic implants with crack-type defects, considering the principles and advantages of the modern X-FEM method, which was used due to limitations of traditional FEM in terms of crack growth simulation, especially for complex geometries. In X-FEM, the finite element space is enriched with discontinuity functions and asymptotic functions at the crack tip, which are integrated into the standard finite element approximation using the unity division property. Though rare, femoral component failures are well-documented complications that can occur after hip prosthetic implantation. Most stem fractures happen in the first third of the implant due to the loosening of the proximal stem and fixation of the distal stem, leading to bending and eventual fatigue failure. The main goal of this paper was to obtain accurate and representative models of such failures. Experimental analyses of the mechanical behaviour of implants subjected to physiological loads, according to relevant standards, using a new combined approach, including both experiments and numerical simulations was presented. The goal was to verify the numerical results and obtain a novel, effective methodology for assessing the remaining fatigue life of hip implants. For this purpose, the analysis of the influence of Paris coefficients on the total number of cycles was also considered. Hence, this simulation involved defining loads to closely mimic real-life scenarios, including a combination of activities such as ascending stairs, stumbling, and descending stairs. The tensile properties of the titanium alloy were experimentally determined, along with the Paris law coefficients C and m. The finite element software ANSYS 2022R2 version was used to develop and calculate the three-dimensional model with a crack, and the resulting stresses, stress intensity factors, and the number of cycles presented in the figures, tables, and diagrams. The results for the fatigue life of a partial hip implant subjected to various load cases indicated significant differences in behaviour, and this underscores the importance of analysing each case individually, as these loads are heavily influenced by each patient’s specific activities. It was concluded that the use of numerical methods enabled the preliminary analyses of the mechanical behaviour of implants under fatigue loading for several different load cases, and these findings can be effectively used to predict the possibility of Ti-6Al-4V implant failure under variable cyclic loads.
Keywords: structural integrity, fatigue fracture, extended finite element method (XFEM), experimental testing, DIC, numerical simulations, stress intensity factor, orthopaedic implants, crack-type defect
Published in DKUM: 21.03.2025; Views: 0; Downloads: 9
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6.
Introduction to finite element simulations : lecture notes
Nejc Novak, Matej Borovinšek, Matej Vesenjak, Zoran Ren, 2020, other educational material

Keywords: computational simulations, solid mechanics, finite element method, design, numerical methods
Published in DKUM: 28.02.2025; Views: 0; Downloads: 1
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7.
Computational analysis of S1PR1 SNPs reveals drug binding modes relevant to multiple sclerosis treatment
Katarina Kores, Samo Lešnik, Urban Bren, 2024, original scientific article

Abstract: Background/Objectives: Multiple sclerosis (MS) is an autoimmune disorder of the central nervous system (CNS) characterized by myelin and axonal damage with a globally rising incidence. While there is no known cure for MS, various disease-modifying treatments (DMTs) exist, including those targeting Sphingosine-1-Phosphate Receptors (S1PRs), which play important roles in immune response, CNS function, and cardiovascular regulation. This study focuses on understanding how nonsynonymous single nucleotide polymorphisms (rs1299231517, rs1323297044, rs1223284736, rs1202284551, rs1209378712, rs201200746, and rs1461490142) in the S1PR1’s active site affect the binding of endogenous ligands, as well as different drugs used in MS management. Methods: Extensive molecular dynamics simulations and linear interaction energy (LIE) calculations were employed to predict binding affinities and potentially guide future personalized medicinal therapies. The empirical parameters of the LIE method were optimized using the binding free energies calculated from experimentally determined IC50 values. These optimized parameters were then applied to calculate the binding free energies of S1P to mutated S1PR1, which correlated well with experimental values, confirming their validity for assessing the impact of SNPs on S1PR1 binding affinities. Results: The binding free energies varied from the least favorable −8.2 kcal/mol for the wild type with ozanimod to the most favorable −16.7 kcal/mol for the combination of siponimod with the receptor carrying the F2055.42L mutation. Conclusions: We successfully demonstrated the differences in the binding modes, interactions, and affinities of investigated MS drugs in connection with SNPs in the S1PR1 binding site, resulting in several viable options for personalized therapies depending on the present mutations.
Keywords: molecular dynamics simulations, personalized therapy, single nucleotide polymorphisms, SNPs, linear interaction energy, LIE, multiple sclerosis, MS
Published in DKUM: 03.02.2025; Views: 0; Downloads: 4
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8.
Experimental characterization and phase-field damage modeling of ductile fracture in AISI 316l
Vladimir Dunić, Nenad Gubeljak, Miroslav Živković, Vladimir Milovanović, Darko Jagarinec, Nenad Djordjevic, 2024, original scientific article

Abstract: ) Modeling and characterization of ductile fracture in metals is still a challenging task in the field of computational mechanics. Experimental testing offers specific responses in the form of crack-mouth (CMOD) and crack-tip (CTOD) opening displacement related to applied force or crack growth. The main aim of this paper is to develop a phase-field-based Finite Element Method (FEM) implementation for modeling of ductile fracture in stainless steel. (2) A Phase-Field Damage Model (PFDM) was coupled with von Mises plasticity and a work-densities-based criterion was employed, with a threshold to propose a new relationship between critical fracture energy and critical total strain value. In addition, the threshold value of potential internal energy—which controls damage evolution—is defined from the critical fracture energy. (3) The material properties of AISI 316L steel are determined by a uniaxial tensile test and the Compact Tension (CT) specimen crack growth test. The PFDM model is validated against the experimental results obtained in the fracture toughness characterization test, with the simulation results being within 8% of the experimental measurements.
Keywords: phase-field damage modeling, ductile fracture, crack-tip opening displacement, crack growth, resistance curve, finite element method, simulations
Published in DKUM: 19.09.2024; Views: 0; Downloads: 13
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9.
Mechanical behaviour of photopolymer cell-size graded triply periodic minimal surface structures at different deformation rates
Yunus Emre Yilmaz, Nejc Novak, Oraib Al-Ketan, Hacer Irem Erten, Ulas Yaman, Anja Mauko, Matej Borovinšek, Miran Ulbin, Matej Vesenjak, Zoran Ren, 2024, original scientific article

Abstract: This study investigates how varying cell size affects the mechanical behaviour of photopolymer Triply Periodic Minimal Surfaces (TPMS) under different deformation rates. Diamond, Gyroid, and Primitive TPMS structures with spatially graded cell sizes were tested. Quasi-static experiments measured boundary forces, representing material behaviour, inertia, and deformation mechanisms. Separate studies explored the base material’s behaviour and its response to strain rate, revealing a strength increase with rising strain rate. Ten compression tests identified a critical strain rate of 0.7 s−1 for “Grey Pro” material, indicating a shift in failure susceptibility. X-ray tomography, camera recording, and image correlation techniques observed cell connectivity and non-uniform deformation in TPMS structures. Regions exceeding the critical rate fractured earlier. In Primitive structures, stiffness differences caused collapse after densification of smaller cells at lower rates. The study found increasing collapse initiation stress, plateau stress, densification strain, and specific energy absorption with higher deformation rates below the critical rate for all TPMS structures. However, cell-size graded Primitive structures showed a significant reduction in plateau and specific energy absorption at a 500 mm/min rate.
Keywords: cellular materials, triply periodical minimal surface, photopolymer, mechanical properties, strain rate, experimental compressive testing, computer simulations
Published in DKUM: 22.05.2024; Views: 216; Downloads: 42
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