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

• density and their random distribution, which makes it computationally extremely demanding to determine structural dynamics, whether from molecular dynamics or from harmonic approximation plus finite displacements. This can nowadays be overcome by using machine learning interatomic potentials (MLIPs

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

• classical molecular dynamics and ab initio calculations revealed that TA preferentially binds to the most reactive sites on GO surfaces via oxygen-containing groups or the carbon matrix. The binding energy was dominated by van der Waals interaction forces. A dose-dependent mitigating effect of TA on the

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

• characterization of functional plant tissues [19] integrating experiments and finite element models, and animal tissues [20] incorporating molecular dynamics and finite element methods. Investigating the anisotropic hygroscopic behavior of the involved materials in bending in pine cone scales, Ulrich et al. [19

• adhesion. They combined molecular dynamics for the simulation of the adhesive contact between the gecko spatula and the substrate with finite element modeling of the mechanical behavior of the adhesive seta to understand key aspects of gecko seta adhesion across scales. Besides these studies, focusing on

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

• powerful aspects of materials informatics lies in its ability to integrate machine learning with multiscale simulation tools – ranging from molecular dynamics to density functional theory – which helps researchers correlate nanoscale features such as particle size, shape, and surface functionalization with

Missing links in nanomaterials research impacting productivity and perceptions

• Santosh K. Tiwari and
• Nannan Wang

Beilstein J. Nanotechnol. 2025, 16, 2168–2176, doi:10.3762/bjnano.16.149

• are now accessible for real-world technological applications. In addition, nanoscience has initiated several new areas in fundamental physics and molecular dynamics, representing a profound scientific achievement of the 21st century [12]. It is noteworthy that these developments have strongly

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

• 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

• scales involved. In previous research, we used molecular dynamics simulations to explore various aspects of gecko adhesion [10][11][12][13]. We found that humidity increases the force required to pull a spatula off from a substrate [10][12], a phenomenon also observed in high-humidity atomic force

• around 1014 atoms for a single gecko seta. Coarse-graining [14][15] can improve the situation, but not by more than 1–2 orders of magnitude. Consequently, multiscale approaches combining continuum methods like the finite element method (FEM) [16][17][18] with particle-based molecular dynamics (MD) [19

Stereodiscrimination of guests in chiral organosilica aerogels studied by ESR spectroscopy

• Sebastian Polarz,
• Yasar Krysiak,
• Martin Wessig and
• Florian Kuhlmann

Beilstein J. Nanotechnol. 2025, 16, 2034–2054, doi:10.3762/bjnano.16.140

• by the methyl groups. It was shown that the line shape of the characteristic ESR signals of nitroxide spin probes depends strongly on molecular dynamics. Because of the anisotropy of Zeeman and hyperfine coupling, one can extract detailed information about the rotational dynamics. Highly mobile spin

• reported specific rotation value of 79° [65]. Enantiomeric excess values (ee) of 97% for (+)-3CP and 95% for (−)-3CP were obtained. The 3CP probe can be infiltrated into different hosts, and, from continuous wave (cw) ESR spectra, various information about the molecular dynamics can be obtained, as we have

Modeling magnetic properties of cobalt nanofilms used as a component of spin hybrid superconductor–ferromagnetic structures

• Aleksey Fedotov,
• Olesya Severyukhina,
• Anastasia Salomatina and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2025, 16, 1557–1566, doi:10.3762/bjnano.16.110

• thin films and the formation of Neel domain walls. Keywords: ferromagnetic properties; LAMMPS; mathematical modeling; MEAM; molecular dynamics; spin dynamics; Introduction Thin film structures [1][2] are increasingly employed each year in a wide range of applications, serving as functional [3][4

Time-resolved probing of laser-induced nanostructuring processes in liquids

• Maximilian Spellauge,
• David Redka,
• Mianzhen Mo,
• Changyong Song,
• Heinz Paul Huber and
• Anton Plech

Beilstein J. Nanotechnol. 2025, 16, 968–1002, doi:10.3762/bjnano.16.74

• transitions can be well modeled by classical approaches down to the nanometer scale in a local thermodynamic equilibrium [32][33][34]. A synthesis of the different coevolving phenomena with excitation and dissipation requires more detailed numerical approaches [35] or simulations. Molecular dynamics (MD

Heat-induced transformation of nickel-coated polycrystalline diamond film studied in situ by XPS and NEXAFS

• Olga V. Sedelnikova,
• Yuliya V. Fedoseeva,
• Dmitriy V. Gorodetskiy,
• Yuri N. Palyanov,
• Elena V. Shlyakhova,
• Eugene A. Maksimovskiy,
• Anna A. Makarova,
• Lyubov G. Bulusheva and
• Aleksandr V. Okotrub

Beilstein J. Nanotechnol. 2025, 16, 887–898, doi:10.3762/bjnano.16.67

• sp3 hybridization is a metastable material. A significant activation barrier hampers its relaxation into sp2 graphitic carbon, and this transformation occurs during vacuum heating in the temperature range of 1500–1800 °C [9]. According to molecular dynamics simulations, graphitization of nonterminated

Supramolecular hydration structure of graphene-based hydrogels: density functional theory, green chemistry and interface application

• Hon Nhien Le,
• Duy Khanh Nguyen,
• Minh Triet Dang,
• Huyen Trinh Nguyen,
• Thi Bang Tam Dao,
• Trung Do Nguyen,
• Chi Nhan Ha Thuc and
• Van Hieu Le

Beilstein J. Nanotechnol. 2025, 16, 806–822, doi:10.3762/bjnano.16.61

• attraction. In the molecular dynamics simulations by Hasheminejad et al., the interfacial interaction energy between graphene oxide nanosheet and polylactide matrix is assigned to van der Waals forces and hydrogen bonds [62]. The bonding network of GO-SG-ZH nanosheets in the coating is another reason for the

Nanomaterials in targeting amyloid-β oligomers: current advances and future directions for Alzheimer's disease diagnosis and therapy

• Shiwani Randhawa,
• Trilok Chand Saini,
• Manik Bathla,
• Rahul Bhardwaj,
• Rubina Dhiman and
• Amitabha Acharya

Beilstein J. Nanotechnol. 2025, 16, 561–580, doi:10.3762/bjnano.16.44

• , particularly those associated with NDs like AD. Research has demonstrated the ability of fullerenes to prevent the aggregation of Aβ peptides. For instance, molecular dynamics simulations have shown that fullerenes inhibit the fibrillation of the hydrophobic KLVFFAE peptide by disrupting the formation of β

• , thereby mitigating their neurotoxic effects [62][72]. In addition to their inhibitory capabilities, SWCNTs can serve as effective sensors for AβOs. Their ability to interfere with β-sheet formation, a hallmark of Aβ aggregation, has been confirmed through comprehensive molecular dynamics simulations

• modalities, including hydrophobic and hydrogen bonding, leading to substantial inhibition of peptide aggregation [79]. In another innovative approach, Javed et al. evaluated the inhibitory potential of casein-coated AuNPs against oligomers through molecular dynamics simulations. Their findings demonstrated

Water in nanoporous hexagonal boron nitride nanosheets: a first-principles study

• Juliana A. Gonçalves,
• Ronaldo J. C. Batista and
• Marcia C. Barbosa

Beilstein J. Nanotechnol. 2025, 16, 510–519, doi:10.3762/bjnano.16.39

• desalination technology [4][5][6]. Computational methods have been employed to enhance the understanding of nanoscale desalination processes. In this context, the use of molecular dynamics and ab initio calculations allows for the study of the physics involved in nanostructured membrane materials designed to

• as a molecular sieve [22][23][24][25]. Theoretical studies using molecular dynamics simulations analyzed the impact of the partial charge on the h-BN membrane surface on water molecules and salt ion transport [26]. They noted that the Coulomb interaction between water molecules/ions and the channels

Impact of adsorbate–substrate interaction on nanostructured thin films growth during low-pressure condensation

• Alina V. Dvornichenko,
• Vasyl O. Kharchenko and
• Dmitrii O. Kharchenko

Beilstein J. Nanotechnol. 2025, 16, 473–483, doi:10.3762/bjnano.16.36

• adsorbate can be found in real experiments or can be calculated by atomistic simulations (ab initio techniques or molecular dynamics simulations). In our study, a variation in means a usage of different materials for both substrate and adsorbate to simulate the formation of stable surface structures during

Vortex lattices of layered HTSCs at different vortex–vortex interaction potentials

• Valerii P. Lenkov,
• Anastasia N. Maksimova,
• Anna N. Moroz and
• Vladimir A. Kashurnikov

Beilstein J. Nanotechnol. 2025, 16, 362–370, doi:10.3762/bjnano.16.27

• molecular dynamics simulation of a vortex system in a superconductor with was performed, and a phase B–T diagram was obtained (B is the magnetic field and T is the temperature of the vortex system), which contains regions of a hexagonal vortex lattice, a striped structure, and a lattice of vortex clusters

A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

Mechanistic insights into endosomal escape by sodium oleate-modified liposomes

• Ebrahim Sadaqa,
• Satrialdi,
• Fransiska Kurniawan and
• Diky Mudhakir

Beilstein J. Nanotechnol. 2024, 15, 1667–1685, doi:10.3762/bjnano.15.131

• measuring the colocalization of labeled liposomes with lysosomal markers, quantified using Pearson’s correlation coefficient. Lipid mixing assays assessed the potential fusogenic effect, and molecular dynamics (MD) simulations explored the interactions of protonated sodium oleate (SO) with the endosomal

• mechanism, facilitating cytosolic delivery with reduced cytotoxicity. This approach offers a safer and more effective option for targeted drug delivery applications. Keywords: Aurein 1.2; endosomal escape; fusogenic effect; molecular dynamics simulation; sodium oleate; Introduction The quest for efficient

• complexes with liposomal components, enhancing both liposome stability and drug encapsulation. To gain deeper insight into the mechanisms underpinning SO’s potential as an endosomal escape agent, molecular dynamics (MD) simulations have emerged as an indispensable computational tool. These simulations

Heterogeneous reactions in a HFCVD reactor: simulation using a 2D model

• Xochitl Aleyda Morán Martínez,
• José Alberto Luna López,
• Zaira Jocelyn Hernández Simón,
• Gabriel Omar Mendoza Conde,
• José Álvaro David Hernández de Luz and
• Godofredo García Salgado

Beilstein J. Nanotechnol. 2024, 15, 1627–1638, doi:10.3762/bjnano.15.128

• . Different tools such as ab initio density functional theory [13][14], kinetic Monte Carlo simulations [15][16], and reactive molecular dynamics simulations [17][18] have been used to understand the chemical reactions underlying the growth of the films [19]. Modeling the reaction mechanism in both two

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• molecules based on force-field molecular dynamics (MD). While simple, this workflow exhibits the main features of more complex simulations. The consistent representation of this workflow within MAMBO can therefore be instructive of the approach pursued and gives possible hints of the ability to formalize

• within an IATA framework, there are the following: VMD (Visual Molecular Dynamics) is a molecular visualization program that provides a platform for the modelling, visualization, and analysis of molecular and biological systems. It is widely used for the development of materials’ digital twins and the

• simulations [21][22]. Modern GPUs, originally designed for gaming and multimedia applications, possess immense parallel processing capabilities that can be harnessed for scientific computations. Researchers have successfully leveraged GPUs to accelerate computationally intensive simulations, such as molecular

Effect of radiation-induced vacancy saturation on the first-order phase transformation in nanoparticles: insights from a model

• Aram Shirinyan and
• Yuriy Bilogorodskyy

Beilstein J. Nanotechnol. 2024, 15, 1453–1472, doi:10.3762/bjnano.15.117

• effects led to a polymorphic phase change, transforming the high-density fcc structure to a low-density hexagonal close-packed crystallographic phase. The investigation of the radiation stability of nanocrystalline single-phase multicomponent alloys (NiFe, NiCoFe, and NiCoCr) using molecular dynamics

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• modeling, including reactive classical molecular dynamics and ab initio calculations, we reveal that TA preferentially binds to the most reactive sites on GO surfaces via the oxygen-containing groups or the carbon matrix; van der Waals interaction forces dominate the binding energy. TA exhibits a dose

• toxicity and highlight the potential of tannic acid for the synthesis and surface functionalization of graphene-based nanomaterials, offering insights into safer nanotechnology development. Keywords: biodistribution; density functional theory; ecotoxicity; molecular dynamics; surface interactions

• are useful to predict and interpret experimental results. We performed, therefore, a multilevel study with different theory levels; reactive classical molecular dynamics enabled the exploration of the chemical and conformational changes of TA and GO, whereas ab initio calculations provided information

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• spherical nanoparticles (NPs) upon cooling is studied through atomistic molecular dynamics simulations. The goal is to identify the morphological transformations occurring in the nanomaterials as well as to quantify their dependence on temperature, chemistry, and NP size. For diameters smaller than 3 nm

• employed to study other metallic and metal oxide nanomaterials. Keywords: crystallization; gold; molecular dynamics; nanoparticles; platinum; Introduction Nanomaterials, that is, materials with dimensions in the range of 1–100 nm [1][2], are central to a variety of developments in science and technology

• adapting theories suitable for bulk materials to NPs; examples include the classical nucleation theory [33], phenomenological models [34][35][36], as well as molecular simulations [37][38][39][40]. A molecular dynamics (MD) study of shape transformation and melting of tetrahexahedral Pt NPs has been

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

• Yu-Sheng Lu,
• Yu-Xuan Hung,
• Thi-Xuyen Bui and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2024, 15, 925–940, doi:10.3762/bjnano.15.76

• -entropy alloys (MEAs) have attracted extensive attention and research because of their superior mechanical properties, such as higher ductility, strength, and toughness. This study uses molecular dynamics (MD) simulations to investigate the cutting behavior of a gradient nanograined (GNG) CoCrNi MEA

• : CoCrNi; gradient nanograined materials; Hall–Petch; molecular dynamics; relative tool sharpness; removal mechanism; Introduction Compared with traditional alloys, high-entropy alloys (HEAs) with multiple elements exhibit diverse and unprecedented mechanical properties, attracting widespread scientific

• investigates the effects of GNG structures, relative tool sharpness (RTS), and rake angle on the cutting behavior of a CoCrNi MEA using molecular dynamics simulations. Methods The cutting simulation model was established to explore the characteristics of plastic deformation and material removal of a GNG CoCrNi

Synthesis of silver–palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

• Maria J. Martínez-Carreón,
• Francisco Solís-Pomar,
• Abel Fundora,
• Claudio D. Gutiérrez-Lazos,
• Sergio Mejía-Rosales,
• Hector N. Fernández-Escamilla,
• Jonathan Guerrero-Sánchez,
• Manuel F. Meléndrez and
• Eduardo Pérez-Tijerina

Beilstein J. Nanotechnol. 2024, 15, 808–816, doi:10.3762/bjnano.15.67

• , confirmed the presence of Janus-type nanostructures. Results of molecular dynamics and TEM simulations show that the differences between the crystalline structures of the Pd and Ag regions observed in the TEM micrographs can be explained by small mismatches in the orientations of the two regions of the

• carried out by molecular dynamics and TEM simulations to investigate the atomic ordering and orientation of the crystal lattice, while a detailed description of the atomic arrangement at the interface between the two metals was obtained using density functional theory (DFT). Experimental In this work, the

• 34,467 atoms arranged in a face-centered cubic (fcc) lattice. The atoms of one region of the particle were identified as Ag, while the other region was made of Pd. The model particles underwent a thermalization process with a molecular dynamics (MD) run in the canonical ensemble, at a temperature of 300

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• advanced reactive force field molecular dynamics simulations [20]. Here we focus on two electron-induced dissociative channels of Fe(CO)4MA, namely, dissociative ionization and dissociative electron attachment (DEA). We focus on the electron energy range below 20 eV. Data from two complementary