Aprepitant-loaded solid lipid nanoparticles: a novel approach to enhance oral bioavailability

• Mazhar Hussain,
• Muhammad Farooq,
• Muhammad Asad Saeed,
• Muhammad Ijaz,
• Sherjeel Adnan,
• Zeeshan Masood,
• Muhammad Waqas,
• Wafa Ishaq and
• Nabeela Ameer

Beilstein J. Nanotechnol. 2025, 16, 652–663, doi:10.3762/bjnano.16.50

• , polymers, or formulated SLNs in aluminum crucibles were heated from 10 to 500 °C at 10 K/min with nitrogen purging at 20 mL/min flow rate. The TGA cell was calibrated using tin (232 °C) and indium (156 °C) as a melting points standard. In vitro drug release and kinetic modeling In vitro release of APT from

• after redispersion. Results of kinetic modeling of SLNs formulations in 0.1 N HCl (pH 1.2). Results of kinetic modeling of SLNs formulations in phosphate-buffered saline (pH 7.4). Multiple Dunnett’s test on in vitro drug release between SLN formulations. Pharmacokinetic parameters of pure APT and APT

Focused ion and electron beams for synthesis and characterization of nanomaterials

• Aleksandra Szkudlarek

Beilstein J. Nanotechnol. 2025, 16, 613–616, doi:10.3762/bjnano.16.47

• focused electron beam-induced etching (FEBIE), can effectively control edge profiles, supported by continuum modeling [12]. Additionally, using alternative precursors such as Pt(CO)2Cl2 and Pt(CO)2Br2 with low-energy ion irradiation enables the fabrication of high-purity Pt deposits. This process involves

• , and substrates to transform them from specialized prototyping to market-relevant methods. Advances are particularly needed in precursor development to achieve desirable material compositions and in modeling to enable full 3D-growth control. As we transition into an era defined by artificial

• intelligence and automation, the potential for real-time process control and modeling-informed precision fabrication is immense. Rapid data analysis and automated software development could pave the way for a bottom-up approach, akin to how nature constructs complex biological systems. On behalf of all editors

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

• patterns is understanding how adsorbate–substrate interactions influence the growth dynamics of these films [23][24][25]. Mathematical and numerical modeling of the growth processes of nanostructured thin films enables detailed analysis of the dynamics involved. It allows for investigating the impact of

• fundamental factors such as chamber pressure, deposition temperature, energy characteristics, and external influences on the morphology, type, and size of surface structures during growth. A widely adopted approach for mathematical modeling in this context is based on reaction–diffusion models [26][27][28][29

• significantly within the interaction radius, we can exploit a self-consistent approximation used in different areas of numerical modeling [33][34][36][37][38][39]: Substituting Equation 7 into Equation 8 and assuming at m ≥ 2, the interaction potential of the adsorbate Uads(r) obtains the following form: Uads

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