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

Nanoscale capacitance spectroscopy based on multifrequency electrostatic force microscopy

• Pascal N. Rohrbeck,
• Lukas D. Cavar,
• Franjo Weber,
• Peter G. Reichel,
• Mara Niebling and
• Stefan A. L. Weber

Beilstein J. Nanotechnol. 2025, 16, 637–651, doi:10.3762/bjnano.16.49

• simulation results (Figure 5). Whereas the C″ signal only emerged from the noise at distances of less than 500 nm, the C′ signal shows a monotonic decrease over the full 3 μm of vertical travel. Compared to the simulations, the experimental C′ signal shows a slower decrease, indicating a stronger influence

• -frequency equipment with coaxial signal connections will be required. Our analytical simulations of the distance-dependent tip–sample capacitance showed that current models are not able to fully simulate the experimental data. Thus, to enable quantitative measurements of the tip–sample capacitance, further

• measures such as improved tip–sample models or full numerical simulations will be required. Here, the suppression of long-range electrostatic interactions in MFH-EFM could simplify the simulations. Thus, MFH-EFM could further improve quantitative studies on dielectric effects in nanoscale systems across

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

• 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

N₂⁺-implantation-induced tailoring of structural, morphological, optical, and electrical characteristics of sputtered molybdenum thin films

• Usha Rani,
• Kafi Devi,
• Divya Gupta and
• Sanjeev Aggarwal

Beilstein J. Nanotechnol. 2025, 16, 495–509, doi:10.3762/bjnano.16.38

• subsequent alterations in the material properties. As indicated by the TRIM simulations, a single nitrogen ion with this energy can produce 95 displacements, that is, 95 vacancies and no replacement collisions, before coming to a stop, as illustrated in Figure 1D. This significant level of displacement

Performance optimization of a microwave-coupled plasma-based ultralow-energy ECR ion source for silicon nanostructuring

• Joy Mukherjee,
• Safiul Alam Mollick,
• Tanmoy Basu and
• Tapobrata Som

Beilstein J. Nanotechnol. 2025, 16, 484–494, doi:10.3762/bjnano.16.37

• confirm the formation of nanostructures as observed from atomic force microscopy (AFM) images. The thickness of the amorphous thin layer is in good agreement with Monte Carlo simulations (SRIM) [31]. The article further investigates and explains the optical response (by UV–vis spectrometry) of the

• of the Ar-ion bombardment. The thickness of the amorphous layer is around 1.5 nm, which is consistent with the penetration depth of the Ar ions (1.2 nm) estimated by Monte Carlo simulations (Figure 5f) [31]. Therefore, the topographical image is consistent with the cross-sectional image, indicating a

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

• elastic adsorbate–substrate interactions in processes of nanostructuring of thin films during low-pressure condensation in the framework of theoretical approaches and numerical simulations. It will be shown that an increase in the elastic interaction strength induces first-order transitions and pattern

• different adsorbate–substrate bonding. Keywords: adsorbate–substrate interaction; adsorptive systems; numerical simulations; pattern formation; Introduction Innovative nanostructured thin films are widely exploited in ground-breaking developments regarding transistors [1][2], energy harvesting [3][4

• interactions in a homogeneous system. Next, we perform stability analysis and define a range of the strength of adsorbate–substrate interaction responsible for pattern formation during deposition. Finally, we present results of numerical simulations and discuss dynamics of surface patterns formation and

Size control of nanoparticles synthesized by pulsed laser ablation in liquids using donut-shaped beams

• Abdel Rahman Altakroury,
• Oleksandr Gatsa,
• Farbod Riahi,
• Zongwen Fu,
• Miroslava Flimelová,
• Andrei Samokhvalov,
• Stephan Barcikowski,
• Carlos Doñate-Buendía,
• Alexander V. Bulgakov and
• Bilal Gökce

Beilstein J. Nanotechnol. 2025, 16, 407–417, doi:10.3762/bjnano.16.31

• plasma temperature and pressure distribution differ from the plasma in a Gaussian beam. These significant differences in pressure and temperature distribution can play a role in the formation of bubbles with different morphology and different expansion/collapsing rates. Recent simulations of plasma

• the Gaussian beam. This indicates that the peak fluence of the donut-shaped pulse is lower by a factor of e = 2.7 than that of the Gaussian pulse under the same focusing conditions, in agreement with simulations [36]. To investigate the cavitation bubble formed by a single pulse employing the standard

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

• investigated for different values of magnetic susceptibility χ0. In Monte Carlo(MC) simulations, the thermalization of the system occurs quite quickly, with the energy plateauing after about 10,000 MC steps. However, subsequent calculations typically used 200,000 steps of the algorithm; statistics were

Preferential enrichment and extraction of laser-synthesized nanoparticles in organic phases

• Theo Fromme,
• Maximilian L. Spiekermann,
• Florian Lehmann,
• Stephan Barcikowski,
• Thomas Seidensticker and
• Sven Reichenberger

Beilstein J. Nanotechnol. 2025, 16, 254–263, doi:10.3762/bjnano.16.20

• to the two simultaneously occurring and commonly accepted nanoparticle formation mechanisms happening during the plume phase of LAL (picosecond to longer nanosecond time scale) [57][58]. Recent spatiotemporal, large-scale molecular dynamic simulations show that the thermal history of nanoparticles

• explanation is only a hypothesis and requires further investigation and computational simulations to verify. Furthermore, although this is beyond the scope of this study, it will be interesting to see how this trend changes when composition series of binary or multinary alloys with different average standard

Recent advances in photothermal nanomaterials for ophthalmic applications

• Jiayuan Zhuang,
• Linhui Jia,
• Chenghao Li,
• Rui Yang,
• Jiapeng Wang,
• Wen-an Wang,
• Heng Zhou and
• Xiangxia Luo

Beilstein J. Nanotechnol. 2025, 16, 195–215, doi:10.3762/bjnano.16.16

• , synthesis methods, and activity [220]. Developing machine learning models for ophthalmic photothermal nanomaterials will expedite the development of high-performance target materials and alleviate the burden of extensive experimental work. Advanced characterization tools, theoretical simulations, and high

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

• . Simulations revealed a CO2/N2 selectivity of 4800 on a post-combustion flue gas (15/85 mixture of CO2/N2) and a CO2/CH4 selectivity of 5 × 1028 on a 50/50 CO2/CH4 mixture, placing this MOF among the theoretically best CO2-selective molecular sieves reported to date [58]. Certain MOFs exhibit structural

• modification expanded the pore-limiting diameter marginally from 2.8 to 2.9 Å, while maintaining the overall MOF topology. This isoreticular fine-tuning led to an increase in CO2/N2 selectivity from 180 to 500 in simulations of a 15/85 binary CO2/N2 mixture at 1 bar and 293 K. Alternatively, incorporating pro

•  7d. For instance, in a study by Carja et al. [128], PIM-1 was functionalized with amidoxime groups to induce superior adhesion to UiO-66 in flat sheet MMMs, drastically reducing defect formation as predicted by molecular simulations and confirmed by field-emission scanning electron microscopy and

Comparison of organic and inorganic hole transport layers in double perovskite material-based solar cell

• Deepika K and
• Arjun Singh

Beilstein J. Nanotechnol. 2025, 16, 119–127, doi:10.3762/bjnano.16.11

• are PEDOT:PSS, P3HT, Spiro-OMeTAD, and PTAA. Our simulations were performed with Cu2O and PEDOT:PSS HTLs [24][29][30]. Effect of the absorber layer thickness The absorber layer in a PSC is sandwiched between the CTLs such that upon illumination the formed electrons and holes get captured by the

• the device performance [33][34]. Here, simulations were carried out for defect densities of 1 × 1014, 1 × 1016, and 1 × 1018 cm−3 for both HTLs (Table 4 and Figure 4). Table 4 shows that there is a decrement in all output parameters of the device with Nt; therefore, 1 × 1014 cm−3 was chosen as the

Modeling and simulation of carbon-nanocomposite-based gas sensors

• Roopa Hegde,
• Punya Prabha V,
• Shipra Upadhyay and
• Krishna S B

Beilstein J. Nanotechnol. 2025, 16, 90–96, doi:10.3762/bjnano.16.9

• settings for time-dependent and stationary analyses. In the solving phase, simulations are executed to generate results, followed by post-processing to analyse and present the outcomes in 1D and 3D plots. The sensor layer where the adsorption of the gas occurs and thus participate in detecting the CO gas

Precursor sticking coefficient determination from indented deposits fabricated by electron beam induced deposition

• Alexander Kuprava and
• Michael Huth

Beilstein J. Nanotechnol. 2025, 16, 35–43, doi:10.3762/bjnano.16.4

• parameters is key in order to obtain correct results. In turn, this indicates that FEBID deposit shape analysis in conjunction with simulations may provide a suitable approach to identify the required values for the precursor parameters. One of these precursor parameters is the sticking coefficient s. It

• estimate or initial guess in calculations or even simulations dedicated to FEBID for precursors such as WF6 [9], Me3CpPtMe [10][11][12][13][14][15], HCo3Fe(CO)12, and Nb(NMe2)3(N-t-Bu) [12], as well as tetraethyl orthosilicate (TEOS) [16]. The sticking coefficient has been determined only in the work of

Orientation-dependent photonic bandgaps in gold-dust weevil scales and their titania bioreplicates

• Norma Salvadores Farran,
• Limin Wang,
• Primoz Pirih and
• Bodo D. Wilts

Beilstein J. Nanotechnol. 2025, 16, 1–10, doi:10.3762/bjnano.16.1

• the fill fraction. Modeling confirms an increase of refractive index contrast Full-wave simulations of a {100}-oriented diamond photonic crystal with a range of refractive indices (Figure 4f) show that the reflectivity (i.e., the angle-integrated reflectance) of the idealized diamond structure with

• lattice parameter of 400 nm and a solid fill fraction of 0.44, with a refractive index of cuticular chitin [4]. Simulations of the negative template had the inverse network with a solid fill fraction of 0.56 and a refractive index between 1.55 and 2.00. Light, with wavelengths of 400–800 nm, was incident

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

• SO with endosomal membrane models. MD simulations revealed that under acidic endosomal conditions, SO is protonated to oleic acid, which integrates into the membrane, enhancing fluidity and promoting fusion events essential for cytosolic release. SO-Lipo enhance endosomal escape through a fusogenic

• 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

• ]. Also, modeling of CVD microreactors at atmospheric pressure using tetraethyl orthosilicate as a source to obtain SiO2 has been achieved through computational fluid dynamics (CFD) simulations [22]. The gas-phase and surface reactions were analyzed using direct Monte Carlo simulations of a hot wire

• Simulations” explains the equations for the 0D and 2D models. Also, the hypothesis used to develop this study and the methodology for the use of COMSOL and FactSage are given. In section “Results and Discussion”, some theoretical results are compared with experimental ones. Further, the results obtained from

Natural nanofibers embedded in the seed mucilage envelope: composite hydrogels with specific adhesive and frictional properties

• Agnieszka Kreitschitz and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2024, 15, 1603–1618, doi:10.3762/bjnano.15.126

• between mucilage and substrate. Also, very recent studies involving computer simulations demonstrated the influence of different temperatures on hydrophobic–polar and hydrogen bond interactions within the mucilage envelope [150]. The adhesive strength is expressed as the maximum force per unit area [29

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

• objective is to enhance the accessibility of multiscale simulations and their integration with other computational techniques, thereby advancing the field of nanomaterials technologies. The proposed approach relies on key strategies and digital technologies employed to achieve efficient and innovative

• performance of materials before they are synthesized [1][2][3]. This approach enables the discovery of materials with, for example, improved mechanical strength, enhanced thermal conductivity, superior electrical properties, or other tailored characteristics. Simulations provide crucial insights at different

• computational challenges with greater speed and efficiency. The availability of powerful processors, increased memory capacity, and enhanced parallel computing architectures has significantly accelerated materials simulations and modelling [17]. In parallel, software technologies have undergone remarkable

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

• simulations reveals that the critical irradiation dose for nanocrystallinity collapse varies among different simulation cells. Not only the size, but also the crystallographic orientation, shape of the grains, and structure of the grain boundaries have a strong impact on the stability of the nanocrystalline

• phase [7]. In all cells, the grains undergo a phase transition from a pure high-density fcc phase to a mixture of fcc and bcc phases during prolonged irradiation. These simulations confirm that the phase transition occurs because of the ground-state energies of the compositions rather than the

Lithium niobate on insulator: an emerging nanophotonic crystal for optimized light control

• Midhun Murali,
• Amit Banerjee and
• Tanmoy Basu

Beilstein J. Nanotechnol. 2024, 15, 1415–1426, doi:10.3762/bjnano.15.114

• telecommunications, sensing, and quantum optics applications, driving innovation in photonic technologies. We designed one-dimensional photonic crystals (1D PCs) made of lithium niobate with titanium dioxide and silicon dioxide using electromagenetic simulations. Our goal was to maximize reflectivity in the infrared

• for SiO2/LN). The simulations were done in the wave optics module in COMSOL Multiphysics [50]. The model-building process involved defining parameters and values, creating the geometry, assigning the materials to the created domains, setting boundary conditions, and implementing appropriate meshing

• . COMSOL Multiphysics utilizes a finite element analysis (FEM method) approach to simulate physical phenomena involving coupled multi-physics problems. Configuring solvers, running simulations, and the software iteratively solves the coupled system of equations numerically. The geometry has been built in

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

• mechanisms of toxicity mitigation, we employed a computational workflow that involved studying the interactions between GO and TA at different theoretical levels. Molecular dynamics (MD) simulations were performed using the ReaxFF reactive force field to examine the evolution of TA conformation on the

• . The MD simulations were performed with TA initially placed at five different sites of GO flakes, namely, the center and the four edges, with the closest atoms at at approximately 2 Å from the sheet. The four edges of the flake differ regarding the carbon configurations (i.e., zigzag or armchair) and

• defects, one of the armchair edges presents hydroxy groups and one of the zigzag edges presents a broken epoxy site. Figure 3 presents the dynamics of a representative configuration of TA interacting with GO flake. Comparing the evolution of the TA’s configurations in the different simulations, the

New design of operational MEMS bridges for measurements of properties of FEBID-based nanostructures

• Bartosz Pruchnik,
• Krzysztof Kwoka,
• Ewelina Gacka,
• Dominik Badura,
• Piotr Kunicki,
• Andrzej Sierakowski,
• Paweł Janus,
• Tomasz Piasecki and
• Teodor Gotszalk

Beilstein J. Nanotechnol. 2024, 15, 1273–1282, doi:10.3762/bjnano.15.103

• ° angle of incidence, with a rough value of the distance in the RoI indicated. Cantilevers in the RoI have their visible edges surrounded by a solid line and their invisible edges surrounded by a dashed line. Panels (c) and (d) show the magnitude of displacement (in μm) from FEM simulations for cases

Realizing active targeting in cancer nanomedicine with ultrasmall nanoparticles

• André F. Lima,
• Giselle Z. Justo and
• Alioscka A. Sousa

Beilstein J. Nanotechnol. 2024, 15, 1208–1226, doi:10.3762/bjnano.15.98

• underlying surface coat and undesired intermolecular interactions on the ligand shell. In this regard, computer simulations emerge as a powerful tool for optimizing the size and composition of usNPs designed for receptor targeting. For example, Häkkinen and colleagues designed a series of 1.7 nm AuNCs

• functionalized with RGD peptides as targeting ligands along with chemotherapy drugs and inhibitors of signaling pathways [96][97]. Their simulations revealed that the system composition and the peptide/drug ratio critically influenced the targeting ability of the particles. In addition to computer simulations, a