Defects and defect-mediated engineering of two-dimensional materials: challenges and open questions

• Arkady V. Krasheninnikov,
• Matthias Batzill,
• Anouar-Akacha Delenda,
• Marija Drndić,
• Chris Ewels,
• Katharina J. Franke,
• Mahdi Ghorbani-Asl,
• Alexander Holleitner,
• Ado Jorio,
• Ute Kaiser,
• Daria Kieczka,
• Hannu-Pekka Komsa,
• Jani Kotakoski,
• Manuel Längle,
• David Lamprecht,
• Yun Liu,
• Steven G. Louie,
• Janina Maultzsch,
• Thomas Michely,
• Katherine Milton,
• Anna Niggas,
• Hanako Okuno,
• Joshua A. Robinson,
• Marika Schleberger,
• Bruno Schuler,
• Alexander Shluger,
• Kazu Suenaga,
• Kristian S. Thygesen,
• Richard A. Wilhelm,
• E. Harriet Åhlgren and
• Carla Bittencourt

Beilstein J. Nanotechnol. 2026, 17, 454–488, doi:10.3762/bjnano.17.31

• . Despite the high reactivity of larger S vacancy clusters, several challenges remain in describing the oxidation kinetics. O2 is bound weakly to TMD surfaces with a binding energy of ≈0.14 eV [55][63][64][65]. Ab initio molecular dynamics (MD) simulations show that O2 is therefore mobile on the pristine

• been computationally prohibitively costly, but modern machine learning models have enabled such simulations for non-resonant Raman experiments. Therefore, the great challenge is the development of higher-precision measurements utilizing nano-Raman spectroscopy (see Figure 3). When nano-Raman is

Nanoinformatics: spanning scales, systems and solutions

• Iseult Lynch,
• Diego S. T. Martinez,
• Kunal Roy and
• Georgia Melagraki

Beilstein J. Nanotechnol. 2026, 17, 423–427, doi:10.3762/bjnano.17.28

• nanomaterial’s behaviour, preparation, or test conditions) [2]. Voyiatzis et al. computationally studied, using atomistic molecular dynamics simulations, the morphological transformations (from molten/amorphous to crystalline) during rapid cooling of 1–8 nm spherical gold and platinum nanoparticles (NPs), which

• reactivity [3]. Amini et al. combined atomistic molecular dynamics, a coarse-grained model of protein adsorption, and kinetic Monte Carlo simulations to predict the protein corona composition formed on aluminium surfaces with different crystal faces, (i.e., (100), (110), and (111)) from a simplified model of

Beam shaping techniques for pulsed laser ablation in liquids: Unlocking tunable control of nanoparticle synthesis in liquids

• Sergio Molina-Prados,
• Nadezhda M. Bulgakova,
• Alexander V. Bulgakov,
• Jesus Lancis,
• Gladys Mínguez Vega and
• Carlos Doñate-Buendia

Beilstein J. Nanotechnol. 2026, 17, 309–342, doi:10.3762/bjnano.17.22

• environment [9]. The early stages of laser ablation, along with variations in material density, temperature, and phase states, can be effectively modelled using large-scale atomistic simulations [26][27]. PLAL is a simple, fast, and versatile technique that has been employed to produce ligand-free NPs [28

Advancing nanolithography: a comprehensive review of materials for local anodic oxidation with AFM

• Matteo Lorenzoni

Beilstein J. Nanotechnol. 2026, 17, 275–291, doi:10.3762/bjnano.17.19

• complexities and might reduce dependency on trial-and-error methodologies. For example, numerical simulations can be employed to explore complex reaction mechanisms involved in nanomanufacturing processes at the nanoscale. This approach has recently been used to clarify the anisotropic effects observed during

Multilayered hyperbolic Au/TiO₂ nanostructures for enhancing the nonlinear response around the epsilon-near-zero point

• Fernando Arturo Araiza-Sixtos,
• Mauricio Gomez-Robles,
• Rafael Salas-Montiel and
• Raúl Rangel-Rojo

Beilstein J. Nanotechnol. 2026, 17, 251–261, doi:10.3762/bjnano.17.17

• initial simulations. Figure 3d shows the measured permittivity of the thin gold layer compared to the values of ℜ{ε} and ℑ{ε} from literature; they are very similar, indicating that the gold layers have a good morphology with no voids. Also using ellipsometry, we were able to measure the thicknesses of

• the layers deposited have different thicknesses throughout the structure. Adding the change in permittivity of the deposited gold and titanium dioxide layers, together with the changes layer thickness, we repeated the simulations to see where the ENZ points will be. With the measured permittivities

• deposited layers, we repeated the simulations in order to check if the ENZ points remain the same. In Figure 4b, we present the new simulated permittivities, and in Table 1, we can observe that the ENZ wavelengths have changed for every stack. Although the ENZ points have shifted slightly, they still remain

Comparative study on 3D morphologies of delignified, single tracheids and fibers of five wood species

• Helen Gorges,
• Felicitas von Usslar,
• Cordt Zollfrank,
• Silja Flenner,
• Imke Greving,
• Martin Müller,
• Clemens F. Schaber,
• Chuchu Li and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2026, 17, 239–250, doi:10.3762/bjnano.17.16

• fibers and tracheids, paving the way for more effective modeling applications, such as finite element modeling or computational simulations of fluid flow or heat transfer, aiding in development of various industrial applications of delignified wood. Accurate 3D models provide valuable insights into

Micro- and nanoscale effects in biological and bioinspired materials and surfaces

• Thies H. Büscher,
• Rhainer Guillermo Ferreira,
• Manuela Rebora and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2026, 17, 214–217, doi:10.3762/bjnano.17.14

• ] provided insights into biological plant materials combining experiments with simulations that provide inspiration for biomimetic actuators. For animals, Jain et al. [20] applied a multiscale computational model to gain detailed insights into the molecular and mechanical behavior of gecko setae during

Safe and sustainable by design with ML/AI: A transformative approach to advancing nanotechnology

• Georgia Melagraki

Beilstein J. Nanotechnol. 2026, 17, 176–185, doi:10.3762/bjnano.17.11

• potential EHS risks as they evolve, ensuring proactive rather than reactive risk management. Third, dynamic simulations – including digital twin technologies – provide a virtual environment for researchers to run “what if” scenarios, allowing them to explore the impact of variable parameters (e.g., pH

• , their interactions with biomolecules and toxicity endpoints that may be overlooked by traditional methods [39][40][41]. (3) Lifecycle modelling: AI-assisted simulations and probabilistic methods support comprehensive lifecycle analyses including prospective approaches, evaluating environmental fate and

• comparison to what is possible with the standard approach alone. The future of SSbD in nanotechnology will likely be driven by hybrid modelling frameworks that unite ML/AI techniques with physics-based simulations, creating a more precise and scalable approach to nanomaterial risk assessment [71]. By

Capabilities of the 3D-MLSI software tool in superconducting neuron design

• Irina E. Tarasova,
• Nikita S. Shuravin,
• Liubov N. Karelina,
• Fedor A. Razorenov,
• Evgeny N. Zhardetsky,
• Aleksandr S. Ionin,
• Mikhail M. Khapaev and
• Vitaly V. Bol’ginov

Beilstein J. Nanotechnol. 2026, 17, 122–138, doi:10.3762/bjnano.17.8

• investigations were performed as described in Appendix A. Numerical simulations were carried out assuming a truncated superconducting screen with a gap between the structure and the screen edge of 50 μm. Thus, the screen size (225…170 μm × 243…177 μm) was larger compared to test C-shaped SQUIDs, which led to an

• the size of superconducting ground plane. In fact, the screen-mediated interaction is determined by the ring currents circulating in the screen to close the return current caused by the magnetic field of the control line. Obviously, the forced truncation of the ground plane in simulations (see lower

• with varying ahb at a fixed ah = 2 μm. Simulations were performed on an Intel Core(TM) i9-13900KF with 128 GB RAM and 24 cores (16 efficiency cores and 8 performance cores). When OpenMP multithreading is used, the computation time depends on the number of threads nthr approximately with inverse square

Functional surface engineering for cultural heritage protection: the role of superhydrophobic and superoleophobic coatings – a comprehensive review

• Giuseppe Cesare Lama,
• Marino Lavorgna,
• Letizia Verdolotti,
• Federica Recupido,
• Giovanna Giuliana Buonocore and
• Bharat Bhushan

Beilstein J. Nanotechnol. 2026, 17, 63–96, doi:10.3762/bjnano.17.6

• non-destructive [7]. The papers discussing monitoring and the evaluation of the damages to monuments or landscapes, by means of topographic surveys and successive numerical simulations, are the most cited in this area [8][9][10][11][12]. Probably, one of the most detailed examples is represented by

Microscopic study of the intermediate mixed state in intertype superconductors

• Vyacheslav D. Neverov,
• Alexander V. Kalashnikov,
• Andrey V. Krasavin and
• Alexei Vagov

Beilstein J. Nanotechnol. 2026, 17, 57–62, doi:10.3762/bjnano.17.5

• study of three-vortex configurations presented here. Conclusion This work presents a fully microscopic analysis of the intermediate mixed state in IT superconductors between the type-I and type-II regimes. Using self-consistent Bogoliubov–de Gennes simulations, we traced the evolution of vortex

Terahertz-range on-chip local oscillator based on Josephson junction arrays for superconducting quantum-limited receivers

• Fedor V. Khan,
• Lyudmila V. Filippenko,
• Andrey B. Ermakov,
• Mikhail Yu. Fominsky and
• Valery P. Koshelets

Beilstein J. Nanotechnol. 2025, 16, 2296–2305, doi:10.3762/bjnano.16.158

• much higher than the characteristic noise level (0.5 mA ≫ 0.5 μA). Acknowledgements The authors would like to thank Prof. S.E. Bankov for helpful discussions in problems of modelling and simulations. Funding This study was supported by the Ministry of Science and Higher Education of the Russian

Geometry-controlled engineering of the low-temperature proximity effect in normal metal–superconductor junctions

• Munisa A. Tomayeva,
• Vyacheslav D. Neverov,
• Andrey V. Krasavin,
• Alexei Vagov and
• Mihail D. Croitoru

Beilstein J. Nanotechnol. 2025, 16, 2265–2273, doi:10.3762/bjnano.16.155

• lines in Figure 1. For numerical simulations, we used a discretized lattice model with a system size of 128 unit cells along the z-direction (the principal axis of the NS transition) and 64 unit cells in the perpendicular x-direction. A total of twelve different geometries were modeled by varying η in

Chiral plasmonic nanostructures fabricated with circularly polarized light

• Tian Qiao and
• Ming Lee Tang

Beilstein J. Nanotechnol. 2025, 16, 2245–2264, doi:10.3762/bjnano.16.154

• geometrical profile that can asymmetrically distribute photochemical reactions. Numerous numerical simulations have demonstrated the dissymmetric near-field intensity profile of PNSs under CPL. This chirality can be explained by a simple model based on classical physics, which treats transverse (T) and

• , simulations were carried out to predict the physical locations of PMCRs through the distribution of the electric field and hot carriers. In Section 2, we discussed the physical insights of the chiral EM field distribution of achiral PNSs under CPL, based on a plasmon interference model derived from classical

• physics. The different shapes, sizes, and dielectric environments of the achiral PNSs were more accurately accounted for using numerical simulations. Govorov et al. described the inhomogeneous distribution of hot electrons in PNSs under CPL [75][76]. The map of the differential hot electron excitation

Electromagnetic study of a split-ring resonator metamaterial with cold-electron bolometers

• Ekaterina A. Matrozova,
• Alexander V. Chiginev,
• Leonid S. Revin and
• Andrey L. Pankratov

Beilstein J. Nanotechnol. 2025, 16, 2199–2206, doi:10.3762/bjnano.16.152

• -established magnetic metamaterial element whose resonant properties are governed by its internal inductance and capacitance, allowing for a strong magnetic response and associated current loops at the designed resonance frequency. The simulations of the metamaterial arrays were performed in the time-domain

• CEBs are embedded into the outer ring of each SRR element. In the simulations, each CEB is modeled as an RC circuit (see inset in Figure 1), where Rabs = 75 Ω represents the resistance of the CEB’s normal-metal absorber, and CSIN = 20 fF is the capacitance of the two SIN junctions of the CEB connected

• ). Parameters of metamaterials with CEBs and different designs are given in Table 1. As an experimental reference for our simulations, Figure 2 also shows the frequency response measured for a fabricated sample consisting of a 19-element single-ring metamaterial (black dashed curve). This sample had the design

Electron transport through nanoscale multilayer graphene and hexagonal boron nitride junctions

• Aleksandar Staykov and
• Takaya Fujisaki

Beilstein J. Nanotechnol. 2025, 16, 2132–2143, doi:10.3762/bjnano.16.147

• platinum is often used in the field of electrochemistry and energy materials. In addition, we implement two possible defects in multilayer graphene, namely, Stone–Wales defects and graphitic nitrogen substitution. In the case of h-BN, we perform simulations with Stone–Wales defects. We investigate devices

• with A–B graphene stacking with one to six layers, which correspond to thicknesses of 0.5–3.0 nm, respectively. We provide comparison between the different junctions and explanation for the observed trends in the quantum electron transport. Our simulations are based on the NEGF method combined with

• the c-direction was selected to be 150 k-points per angstrom. Benchmark tests were performed using the NEGF method with Au electrodes instead of Pt, and the Heyd–Scuseria–Ernzerhof 2006 screened hybrid functional (HSE06) instead of PBE. The results obtained from those benchmark simulations showed

Molecular and mechanical insights into gecko seta adhesion: multiscale simulations combining molecular dynamics and the finite element method

• Yash Jain,
• Saeed Norouzi,
• Tobias Materzok,
• Stanislav N. Gorb and
• Florian Müller-Plathe

Beilstein J. Nanotechnol. 2025, 16, 2055–2076, doi:10.3762/bjnano.16.141

• dynamics to capture molecular interactions at the spatula–substrate interface and finite element method to simulate the mechanical behavior of the larger setal shaft. This hybrid approach enables synchronized simulations that resolve both fine-scale interfacial dynamics and overall structural deformation

• detachment, thereby enhancing adhesion strength. The computed pull-off forces and observed mechanisms are consistent with atomic force microscopy measurements and previous simulations. These results align with existing experimental and computational studies. They also overcome scale and resolution

• limitations inherent in single-scale models. Keywords: finite element method; gecko adhesion; hybrid modeling; molecular dynamics; multiscale simulations; seta; spatula; Introduction Geckos possess the ability to adhere to a variety of substrates, a trait attributed to specialized micro- and nanoscale

Laser ablation in liquids for shape-tailored synthesis of nanomaterials: status and challenges

• Natalie Tarasenka

Beilstein J. Nanotechnol. 2025, 16, 1963–1997, doi:10.3762/bjnano.16.137

Programmable soliton dynamics in all-Josephson-junction logic cells and networks

• Vsevolod I. Ruzhickiy,
• Anastasia A. Maksimovskaya,
• Sergey V. Bakurskiy,
• Andrey E. Schegolev,
• Maxim V. Tereshonok,
• Mikhail Yu. Kupriyanov,
• Nikolay V. Klenov and
• Igor I. Soloviev

Beilstein J. Nanotechnol. 2025, 16, 1883–1893, doi:10.3762/bjnano.16.131

• normalized time, τ. Our simulations revealed a critical damping threshold at αcrit ≈ 0.8; below this value, stable soliton propagation is not supported. Also, under this condition, the energy dissipation rate is too high relative to the energy transfer between adjacent junctions, causing the soliton to decay

Low-temperature AFM with a microwave cavity optomechanical transducer

• Ermes Scarano,
• Elisabet K. Arvidsson,
• August K. Roos,
• Erik Holmgren,
• Riccardo Borgani,
• Mats O. Tholén and
• David B. Haviland

Beilstein J. Nanotechnol. 2025, 16, 1873–1882, doi:10.3762/bjnano.16.130

• and κex are determined by fitting to the measured microwave resonance, while meff and G are determined from FEM simulations [18]. Acknowledgements We acknowledge helpful discussions with Thilo Glatzel. Funding The European Union Horizon 2020 Future and Emerging Technologies (FET) Grant Agreement No

Electrical, photocatalytic, and sensory properties of graphene oxide and polyimide implanted with low- and medium-energy silver ions

• Josef Novák,
• Eva Štěpanovská,
• Petr Malinský,
• Vlastimil Mazánek,
• Jan Luxa,
• Ulrich Kentsch and
• Zdeněk Sofer

Beilstein J. Nanotechnol. 2025, 16, 1794–1811, doi:10.3762/bjnano.16.123

• and Ag ion interstitials. The discrepancy between the SRIM-simulated and RBS-measured Ag depth profiles can be attributed to several factors. SRIM simulations are based on an idealized model that assumes a homogeneous, amorphous target with constant density and does not account for structural or

• simulations. Already at low fluence (3.75 × 1012 cm−2), a decrease in surface resistivity is seen, suggesting that deep energy deposition induces extensive fragmentation of the polymer skeleton, in particular cleavage of C–N, C–O, and C=C bonds and more efficient formation of conducting phases. As the fluence

Beyond the bilayer: multilayered hygroscopic actuation in pine cone scales

• Kim Ulrich,
• Max David Mylo,
• Tom Masselter,
• Fabian Scheckenbach,
• Sophia Fischerbauer,
• Martin Nopens,
• Silja Flenner,
• Imke Greving,
• Linnea Hesse and
• Thomas Speck

Beilstein J. Nanotechnol. 2025, 16, 1695–1710, doi:10.3762/bjnano.16.119

• X- and Y-directions (spanning the cross section of each model), the mean value of the two measured values was used, while the Z-value (from the basal to the apical end of the models) was derived directly. The same coefficients were used in all simulations. A linear elastic material model was applied

• for all tissues, with Young’s moduli of 30 MPa for the sclereid layer, 500 MPa for the sclerenchyma fibers, and 50 MPa for the brown tissue, and a Poisson’s ratio of 0.3 for all tissues (all values derived from Eger et al. [23]). These five simulations will be referred to as the standard simulations

• points. These were located at the two adaxial apical corners of each geometry and at the adaxial apical center (Figure S2, Supporting Information File 2). In order to assess the sensitivity of the FE analyses with respect to the expansion coefficients in the measured ranges, two comparative simulations

Nanotechnology-based approaches for the removal of microplastics from wastewater: a comprehensive review

• Nayanathara O Sanjeev,
• Manjunath Singanodi Vallabha and
• Rebekah Rubidha Lisha Rabi

Beilstein J. Nanotechnol. 2025, 16, 1607–1632, doi:10.3762/bjnano.16.114

• innovative solutions in MPs remediation. You et al. [119] synthesized a robust composite material, ZIF-8@Aerogel, by growing Zn-based MOF ZIF-8 directly onto wood-derived aerogel fibres. This composite demonstrated effective MP removal in both freshwater and seawater simulations. Specifically, it achieved a

Bioinspired polypropylene-based functionally graded materials and metamaterials modeling the mistletoe–host interface

• Lina M. Rojas González,
• Naeim Ghavidelnia,
• Christoph Eberl and
• Max D. Mylo

Beilstein J. Nanotechnol. 2025, 16, 1592–1606, doi:10.3762/bjnano.16.113

• the total deformation were selected for comparative strain pattern analysis. Simulations In order to determine the mechanical behavior and response of the triangular, graded, and inversely graded metamaterial structures in an idealized form, and thus highlight the possibilities of combining geometric

• and material gradients, finite element (FE) simulations were performed using small deformation implicit modeling. The linear solver of the ANSYS static structural module was used for the FE simulations. Due to the low thickness of the metamaterial structures, the plane stress 2D model (PLANE 183

• conditions for the metamaterial structures at the gripping points and free sides. To better illustrate the effect of the opposing structural and material gradients, we performed idealized FE simulations using the PP and PPGF material properties provided by the manufacturer. These show strain accumulation

Few-photon microwave fields for superconducting transmon-based qudit control

• Irina A. Solovykh,
• Andrey V. Pashchenko,
• Natalya A. Maleeva,
• Nikolay V. Klenov,
• Olga V. Tikhonova and
• Igor I. Soloviev

Beilstein J. Nanotechnol. 2025, 16, 1580–1591, doi:10.3762/bjnano.16.112

• , the theoretical detuning match the maximum detunings from numerical simulations Δωn. Distribution (colored) of the probability of transmon state excitation versus time, obtained in the case of the initial state in the regime with predominant nonlinear interaction (K = 9.6) for g = 0.025ω0 and γ

• each panel are the same as for the corresponding panels in Figure 7. Comparison of theoretical detuning with detuning Δωn obtained from numerical simulations. The maximum probability of excitation Pn of the states with n = 1–4 of the designed transmon during the time τn. Funding The study of the