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

• interaction potential of which is identical in shape to the interaction potential in ferromagnetic superconductors. The modeling results can also be useful for analyzing vortex configurations in a layered anisotropic HTSC in an inclined magnetic field. Methods Calculations were performed using the Monte Carlo

• [27]. Therefore, vortex filaments are approximately straight, and only one HTSC layer can be considered for modeling. A vortex system at a temperature not too close to the critical temperature can be modeled as an ensemble of particles interacting with a long-range potential. Then the energy of the

Pulsed laser in liquid grafting of gold nanoparticle–carbon support composites

• Madeleine K. Wilsey,
• Teona Taseska,
• Qishen Lyu,
• Connor P. Cox and
• Astrid M. Müller

Beilstein J. Nanotechnol. 2025, 16, 349–361, doi:10.3762/bjnano.16.26

• a quantitative measure for electrical contact between nanoparticles and supports [64]. EIS data, visualized in a Nyquist plot, graph the negative imaginary impedance (Z) vs the real impedance [2]. Modeling the data with an electronic circuit that reflects the electrochemical system gives values for

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

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

• the modeling of graded device structures up to seven layers and the computing of device parameters such as bandgap energy, efficiency, and J–V characteristics [19]. It helps in understanding the various functions of the device in more detail while indicating the aspects that have the highest impact on

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

• modeling and interpretation. Although linear regression is widely used to assess fit quality, nonlinear regression is increasingly favored for better matching between predicted and experimental data, underscoring the importance of evaluating both methods in adsorption systems [12]. The Langmuir adsorption

• studies related to examining the suitability and limitations of the Langmuir adsorption isotherm for major unconventional gas resources [16]. The Langmuir isotherm is suitable for modeling monolayer adsorption on uniform sites. Fitting experimental adsorption data to the appropriate isotherm model is

• is made up of a carbon nanocomposite material, and the material properties considered in this project are as shown in Table 1. Gas chamber modeling The sensor is placed within an enclosed chamber which consist of two outlets and a single inlet at the top of the chamber. This chamber is specifically

Bioinspired nanofilament coatings for scale reduction on steel

• Siad Dahir Ali,
• Mette Heidemann Rasmussen,
• Jacopo Catalano,
• Christian Husum Frederiksen and
• Tobias Weidner

Beilstein J. Nanotechnol. 2025, 16, 25–34, doi:10.3762/bjnano.16.3

• interfaces, the flow velocity is assumed to be zero when modeling viscous drag, on super-hydrophobic surfaces the shear is reduced, leading to slip of the liquid across the surfaces and a non-zero flow velocity [26]. Flow at the material interface can hinder or prevent settling, nucleation, and growth 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

• replicas that exhibited a 70 to 120 nm redshift of the bandgap, depending on the lattice orientation. The wavelength shift in {100} orientation is supported by full-wave optical modeling of a dual diamond network with an exchanged fill fraction (0.56) of the material with the refractive index in the range

• exposed photonic crystals using a sol–gel chemistry approach [14][24]. The increased refractive index contrast and the increased fill fraction of the replicas resulted in a redshift, which was confirmed with full-wave modeling. Full-wave modeling further suggested that the titania replicated from a 3D

• 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

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

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

• models that can explain the different phenomena involved. In this section, the mathematical models and the different pieces of software used in this study will be described. Figure 1 shows a flowchart that describes the modeling and simulation process. The different mathematical models used, and their

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

• ) the absence of vacancies in the secondary phase, which should be released under irradiation, (ii) the consideration of vacancy diffusion coefficients as constants, rather than exponentially dependent on migration energy and temperature, and (iii) the modeling of thermodynamic parameters, such as 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

• Supporting Information File 1) should also simultaneously consider the cost of computation time and quality. Electromagnetic wave frequency domain solves a modeling problem involving Maxwell’s equations under the assumption that all material properties are constant concerning field strength, and the fields

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

• . Furthermore, we study in detail TA interactions with GO’s surface employing computational modeling to analyze the interaction mechanisms and GO’s surface modification by TA. The application of in silico methodologies is advantageous in understanding phenomena that cannot be easily accessed experimentally but

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

• DARPin reached only 0.6% ID/g. These results were consistent with a modeling analysis of the effects of molecular size and binding affinity on tumor accumulation, developed by Schmidt and Wittrup [155]. 5 Pre-clinical applications of targeted ultrasmall NPs In this section, we present a selection of pre

• ; (iii) investigating usNP long-term tissue accumulation and potential toxicity; (iv) quantifying usNP tumor extravasation and intravasation; and (v) assessing usNP intratumoral diffusion. Integrating this knowledge will enable mathematical modeling of body clearance, tumor uptake, and intratumoral

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• improvement for modeling using other mathematical methods. In addition, all metrics obtained in the case of MLR model 4 are better than those calculated in the case of the best MLR model of the isolated drugs and are comparable to those of the best AI model. Another significant MLR model is the model 2 with a

• obtained based on the variables detected by the AI as the most important ones. Workflow diagram of the stages during modeling. Gemcitabine after blind docking with the protein CXCR7. Blue color indicates the most hydrophilic sites and orange-red the most hydrophobic ones. Interacting residues are labeled

Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices

• Anup Shrivastava,
• Shivani Saini,
• Dolly Kumari,
• Sanjai Singh and
• Jost Adam

Beilstein J. Nanotechnol. 2024, 15, 1153–1169, doi:10.3762/bjnano.15.94

• astonishing device performance. We use ab initio modeling for the material prediction, while classical drift–diffusion drives the device simulations. Hybrid functionals calculate electronic and optical properties to maintain high accuracy. The structural stability has been verified using phonon spectra. The E

• coating between the absorber and substrate/electrodes in the design of solar cells. Device Modeling The high carrier mobility, optimum bandgap, and suitable optical characteristics of monolayer Ge2Se2 as discussed in the previous section, further motivated us to design a photovoltaic solar cell using

• (LDA) [67] or generalized gradient approximation (GGA) [68] for modeling the exchange–correlation. Hence, for greater accuracy, we have used the Perdew–Burke–Ernzerhof (PBE) [69] and Heyd–Scuseria–Ernzerhof (HSE06) [70] functionals to model the exchange–correlation interactions with a screening

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

• Supratik Kar and
• Siyun Yang

Beilstein J. Nanotechnol. 2024, 15, 1142–1152, doi:10.3762/bjnano.15.93

• Supratik Kar Siyun Yang Chemometrics and Molecular Modeling Laboratory, Department of Chemistry and Physics, Kean University, 1000 Morris Avenue, Union, NJ 07083, USA 10.3762/bjnano.15.93 Abstract Metal oxide nanoparticles (MONPs) are widely used in medicine and environmental remediation because

• model, despite having one less MONP. This study highlights the effective utilization of the nano-qRASTR algorithm in situations with limited data for modeling, demonstrating superior goodness-of-fit, robustness, and predictability (R2 = 0.81, Q2LOO = 0.70, Q2F1/R2PRED = 0.76) compared to simple QSTR

• the usage of quantum descriptors for modeling purposes. Not only that, but the reproducibility of quantum descriptors is also an issue because of the usage of different quantum methods and basis sets [28][29]. In contrast, periodic table descriptors were derived or directly obtained from the periodic

Recent progress on field-effect transistor-based biosensors: device perspective

• Billel Smaani,
• Fares Nafa,
• Mohamed Salah Benlatrech,
• Ismahan Mahdi,
• Hamza Akroum,
• Mohamed walid Azizi,
• Khaled Harrar and
• Sayan Kanungo

Beilstein J. Nanotechnol. 2024, 15, 977–994, doi:10.3762/bjnano.15.80

• ). 1.1 Motivation of this review The development of advanced bioelectronic technologies involves exploration of novel material systems as well as emerging device architectures. However, an accurate assessment of different device architectures and their design criteria requires a systematic modeling of

• hybrid partially gated design is reported as an exceptional device allowing digital gates with biosensing integration. Also, a hardware description language (Verilog-A) has been used for the modeling of each device structure to be incorporated into various system designs via electronic design automation

Beyond biomimicry – next generation applications of bioinspired adhesives from microfluidics to composites

• Dan Sameoto

Beilstein J. Nanotechnol. 2024, 15, 965–976, doi:10.3762/bjnano.15.79

• ) simplified modeling of effective bending stiffness as either two parallel non-adhesive sheets or as iii) a bonded sandwich composite structure. (b) Small scale tests show substantial bending stiffness increase as anticipated, but the large hysteresis indicates that internal delamination and plastic behavior

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

• carried out with time steps of 0.001 ps and a 10 ps equilibrium process. Table 1 shows the MD simulation parameters of the GNG CoCrNi MEA cutting process for this study. The embedded atom method (EAM) potential from Farkas et al. [11] was utilized for modeling the atomic interaction of the atoms in the

Investigation on drag reduction on rotating blade surfaces with microtextures

• Qinsong Zhu,
• Chen Zhang,
• Fuhang Yu and
• Yan Xu

Beilstein J. Nanotechnol. 2024, 15, 833–853, doi:10.3762/bjnano.15.70

• fine-mill blade and microtextures. The microtextured blades were tested in a wind tunnel to obtain drag reduction results. Methods This section introduces the modeling of microtextures on blade surfaces, as well as the equipment and processes in the actual processing of microtextures. Finally, the wind

• conditions (temperature and pressure) at inlet and outlet. The impeller considered in this paper has 45 blades and is designed to operate at a rotational speed of 2880 rpm. The operating environment for the impeller is at standard temperature (25 °C) and pressure (101325 Pa). Modeling of microtextures on

• treatment, which has better prediction results for rotation, boundary layer separation with large back pressure gradient, and backflow phenomena, was used for turbulence modeling in Ansys® CFX, Release 2020 R2 [28]. The boundary conditions were set according to the working conditions of the impeller, that

Exploring surface charge dynamics: implications for AFM height measurements in 2D materials

• Mario Navarro-Rodriguez,
• Andres M. Somoza and
• Elisa Palacios-Lidon

Beilstein J. Nanotechnol. 2024, 15, 767–780, doi:10.3762/bjnano.15.64

• with different approximations, most of them treating the metal–metal situation or modeling the tip–sample system as a series of capacitors [80][81][82][83][84]. In this work, we follow a different approach. We derive the general equations in the macroscopic limit for the charge dynamics near the

Reduced subthreshold swing in a vertical tunnel FET using a low-work-function live metal strip and a low-k material at the drain

• Kalai Selvi Kanagarajan and
• Dhanalakshmi Krishnan Sadhasivan

Beilstein J. Nanotechnol. 2024, 15, 713–718, doi:10.3762/bjnano.15.59

• compared to the VTFET in [12] to demonstrate the effects of the low-work-function live strip and the low-k material. The device parameters used are listed in Table 1. Reference [12] used bandgap narrowing, Shockley–Read–Hall recombination, Lombardi's mobility model, and band-to-band (non-local) modeling

Stiffness calibration of qPlus sensors at low temperature through thermal noise measurements

• Laurent Nony,
• Sylvain Clair,
• Daniel Uehli,
• Aitziber Herrero,
• Jean-Marc Themlin,
• Andrea Campos,
• Franck Para,
• Alessandro Pioda and
• Christian Loppacher

Beilstein J. Nanotechnol. 2024, 15, 580–602, doi:10.3762/bjnano.15.50

• ), otherwise the estimated stiffness will be uncertain (cf. hereafter). Other non-destructive methods Finite element method (FEM) modeling has been applied successfully to calibrate the stiffness of both silicon cantilevers [59][76][78][79][80][81][82] and qPlus sensors [18][65]. For qPlus sensors, however

• used to hold the wire, imply a large range of geometric parameters, which ultimately influence the resulting stiffness of the probe. Falter et al. pointed out this issue [65], and the authors outlined the urge of stiffness calibration for each sensor. The main conclusion of their FEM modeling shows

Superconducting spin valve effect in Co/Pb/Co heterostructures with insulating interlayers

• Andrey A. Kamashev,
• Nadir N. Garif’yanov,
• Aidar A. Validov,
• Vladislav Kataev,
• Alexander S. Osin,
• Yakov V. Fominov and
• Ilgiz A. Garifullin

Beilstein J. Nanotechnol. 2024, 15, 457–464, doi:10.3762/bjnano.15.41

• different from metallic-type structures of [40] and the present work, in which only very thin oxidized interfaces are insulating. Theoretical analysis The modeling of the observed significant SSV effect in heterostructures with intentionally deteriorated S/F interfaces is rather challenging because of an

• layers's magnetizations, respectively. The dependence of the magnitude of the SSV effect ΔTc (left vertical scale) and of the superconducting critical temperature for the parallel orientation of the magnetizations of the Co1 and Co2 layers (right vertical scale) on the Pb layer thickness dPb. Modeling

On the mechanism of piezoresistance in nanocrystalline graphite

• Sandeep Kumar,
• Simone Dehm and
• Ralph Krupke

Beilstein J. Nanotechnol. 2024, 15, 376–384, doi:10.3762/bjnano.15.34

• resistance. However, the theoretical modeling shows that the modulation of the transport gap under strain is sensitive to the degree of asymmetry of the grain boundaries. While the symmetric grain boundaries remain metallic in the presence of uniaxial strain, the transport gap of the asymmetric