Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• for Mathematical and Computational Modelling of Warsaw University (ICM UW) and Poznań Supercomputing and Networking Center (PSNC). Funding This work was supported by the National Science Centre (NCN – Poland) Research Project: No. 2021/43/B/ST8/03207.

Plasmonic nanotechnology for photothermal applications – an evaluation

• A. R. Indhu,
• L. Keerthana and
• Gnanaprakash Dharmalingam

Beilstein J. Nanotechnol. 2023, 14, 380–419, doi:10.3762/bjnano.14.33

• plasmonic materials, such as a higher melting point, alloying capabilities, as well as possibly lower reactivities. Morphologies with optimal PT properties in terms of optical absorbance can benefit well from prior knowledge of the same, which can be obtained quite well through modelling efforts. Modelling

• where the incident electric field is assumed to be spatially uniform. This assumption is valid only for wavelengths much larger than the particle size. The extinction cross section, which is the result of this modelling and which is an expression summing up absorption and scattering of the incident

• continually improving computational resources, allowing for more complex calculations of extinction properties as well as PT conversion, modelling techniques are expected to play a symbiotic part with experiments in PT research. Understanding the processes that lead to the conversion of light to heat is

New trends in nanobiotechnology

• Pau-Loke Show,
• Kit Wayne Chew,
• Wee-Jun Ong,
• Sunita Varjani and
• Joon Ching Juan

Beilstein J. Nanotechnol. 2023, 14, 377–379, doi:10.3762/bjnano.14.32

• works on self-assembly have shown low synthesis cost, ease of modelling, and good biocompatibility of the generated biomolecules. The review discusses the introduction and case studies of different types of self-assembly, applying examples on the application of the method. Finally, the review summarizes

Coherent amplification of radiation from two phase-locked Josephson junction arrays

• Mikhail A. Galin,
• Vladimir M. Krasnov,
• Ilya A. Shereshevsky,
• Nadezhda K. Vdovicheva and
• Vladislav V. Kurin

Beilstein J. Nanotechnol. 2022, 13, 1445–1457, doi:10.3762/bjnano.13.119

• , but also improved synchronization of junctions inside each array. Our conclusion is supported by numerical modelling. Keywords: coherent radiation; Josephson junction arrays; numerical modelling; single-strip line; synchronization; Introduction A Josephson junction (JJ) has the unique ability to

• a complex phenomenon, which cannot be reduced to a simple constructive interference of two independent sources. For a better understanding of the phase locking dynamics, we perform numerical modelling. Figure 6a demonstrates the general view of the considered model for on-chip synchronization. It

Orally administered docetaxel-loaded chitosan-decorated cationic PLGA nanoparticles for intestinal tumors: formulation, comprehensive in vitro characterization, and release kinetics

• Sedat Ünal,
• Osman Doğan and
• Yeşim Aktaş

Beilstein J. Nanotechnol. 2022, 13, 1393–1407, doi:10.3762/bjnano.13.115

• interpretation of release behavior. These quantitative evaluations help to accelerate the drug development processes by estimating the in vivo performance of formulations. The results of the release kinetics modelling studies are presented in Table 3 and Figure 5. In Figure 5, DCX release curves and the curves

Laser-processed antiadhesive bionic combs for handling nanofibers inspired by nanostructures on the legs of cribellate spiders

• Sebastian Lifka,
• Kristóf Harsányi,
• Erich Baumgartner,
• Lukas Pichler,
• Dariya Baiko,
• Karsten Wasmuth,
• Johannes Heitz,
• Marco Meyer,
• Anna-Christin Joel,
• Jörn Bonse and
• Werner Baumgartner

Beilstein J. Nanotechnol. 2022, 13, 1268–1283, doi:10.3762/bjnano.13.105

• surface structure, in contrast to earlier published works where solids with plane surfaces were assumed [24][25][26][27][28]. This is an important difference, which has to be considered when modelling the interaction of nanofibers with, in this case, a sinusoidal surface. Laser-induced periodic surface

• new way for technologically improving the production of tools for handling of artificial nanofibers. This can facilitate and optimize the production of, for example, filter materials and nanofabrics. Results and Discussion Theoretical modelling The general model is depicted in Figure 2. The course of

• detachment x0 is used as a parameter to characterize the system. A longitudinal force S can stretch the fiber. For theoretical modelling, a single unit is cut free (b) and the action of the fiber at x > λ is replaced by the yet unknown vertical force F. This is the force required to reach a value of zero for

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

• Arbresha Muriqi and
• Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

• TiCl4 pulse As oxide/metalcone films are of high interest, we explored the feasibility of anatase TiO2/titanicone, rutile TiO2/titanicone and Al2O3/titanicone film formation. This is a common approach in modelling MLD chemistry [24][39][40][41]. We performed fundamental investigation on the interactions

Microneedle-based ocular drug delivery systems – recent advances and challenges

• Piotr Gadziński,
• Anna Froelich,
• Monika Wojtyłko,
• Antoni Białek,
• Julia Krysztofiak and
• Tomasz Osmałek

Beilstein J. Nanotechnol. 2022, 13, 1167–1184, doi:10.3762/bjnano.13.98

• , the substrate, absorbing the laser beam, heats up and evaporates or sublimes, which yields engraved 3D patterns [150]. In the fused deposition modelling (FDM) method, the thermoplastic material is heated to its softening point, then extruded through a nozzle and applied layer by layer to the build

Biomimetic chitosan with biocomposite nanomaterials for bone tissue repair and regeneration

• Se-Kwon Kim,
• Sesha Subramanian Murugan,
• Pandurang Appana Dalavi,
• Sebanti Gupta,
• Sukumaran Anil,
• Gi Hun Seong and
• Jayachandran Venkatesan

Beilstein J. Nanotechnol. 2022, 13, 1051–1067, doi:10.3762/bjnano.13.92

• modelling and clinical imaging of the scaffolds will assist in the establishment of its micro- and nanoarchitecture, which will aid in the regulation and activation of the immune system for bone tissue repair and regeneration. Conclusion Chitosan is a naturally occurring biopolymer with appropriate

Influence of water contamination on the sputtering of silicon with low-energy argon ions investigated by molecular dynamics simulations

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2022, 13, 986–1003, doi:10.3762/bjnano.13.86

• the NVE ensemble in order to avoid any impact of a thermostat on the collision cascade. Once properly equilibrated, the simulation of argon bombardment of pristine Si(100) was run for 50 ps, which was enough for the modelling of energy dissipation and sputtering, and then thermalized to 300 K. The

Interaction between honeybee mandibles and propolis

• Leonie Saccardi,
• Franz Brümmer,
• Jonas Schiebl,
• Oliver Schwarz,
• Alexander Kovalev and
• Stanislav Gorb

Beilstein J. Nanotechnol. 2022, 13, 958–974, doi:10.3762/bjnano.13.84

• ][6]. The mandibles of the bee are instrumental in processing propolis, but they are also used for other tasks such as biting through cell caps and modelling wax [7]. The mandibles, sometimes also called jaws, are situated laterally on the lower part of the bee’s head (see Figure 3) and operate

Comparing the performance of single and multifrequency Kelvin probe force microscopy techniques in air and water

• Jason I. Kilpatrick,
• Emrullah Kargin and
• Brian J. Rodriguez

Beilstein J. Nanotechnol. 2022, 13, 922–943, doi:10.3762/bjnano.13.82

• environments by Collins et al. [81]. This technique exhibits a similar cantilever capacitive contribution to VCPD as AM-KPFM and is only quantitative if the relative gain of the two measured frequencies is known either through an additional measurement or through modelling [29]. Since the electrostatic

Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids

• Adil Loya,
• Antash Najib,
• Fahad Aziz,
• Asif Khan,
• Guogang Ren and
• Kun Luo

Beilstein J. Nanotechnol. 2022, 13, 620–628, doi:10.3762/bjnano.13.54

• study was carried out with different shapes (i.e., cylinder, platelet, and sphere) of nanoparticles (Cu/Al2O3 with ethylene glycol as the base fluid) using the finite element method (FEM) in MAPLE 18.0. For mathematical modelling and simulation of hybrid nanofluids, Shah et al. [33] considered a two

Quantitative dynamic force microscopy with inclined tip oscillation

• Philipp Rahe,
• Daniel Heile,
• Reinhard Olbrich and
• Michael Reichling

Beilstein J. Nanotechnol. 2022, 13, 610–619, doi:10.3762/bjnano.13.53

• stabilised sensor oscillation amplitude A. A sophisticated analysis of the Δf(zp) curves measured with different oscillation amplitudes A yields a precise result [2] for the force curve, yet with an arbitrary origin along the z-axis. In theoretical modelling and analysis of tip–sample interactions, it has

Investigation of electron-induced cross-linking of self-assembled monolayers by scanning tunneling microscopy

• Patrick Stohmann,
• Sascha Koch,
• Yang Yang,
• Christopher David Kaiser,
• Julian Ehrens,
• Jürgen Schnack,
• Niklas Biere,
• Dario Anselmetti,
• Armin Gölzhäuser and
• Xianghui Zhang

Beilstein J. Nanotechnol. 2022, 13, 462–471, doi:10.3762/bjnano.13.39

• molecular dynamics. The LAMMPS package was employed and the EDIP as well as AIREBO carbon potentials were used depending on more technical simulation-specific parameters. As reported in the reference [71], the simulations included only carbon atoms. The modelling was achieved through the following steps: (1

Controllable two- and three-state magnetization switching in single-layer epitaxial Pd_1−xFe_x films and an epitaxial Pd_0.92Fe_0.08/Ag/Pd_0.96Fe_0.04 heterostructure

• Igor V. Yanilkin,
• Amir I. Gumarov,
• Gulnaz F. Gizzatullina,
• Roman V. Yusupov and
• Lenar R. Tagirov

Beilstein J. Nanotechnol. 2022, 13, 334–343, doi:10.3762/bjnano.13.28

• on the applied magnetic field for (a) φΗ = 6°, θΗ = 90° and (c) φΗ = 0°, θΗ = 7°; points: experimental data, lines: results of the modelling with Equation 2 and Equation 3. (b) Rotation of the magnetic moment of the film (within the same model) for φΗ = 6°, θΗ = 90°; the vectors show the direction of

• K; points: experimental data, lines: results of the modelling with Equation 2 and Equation 3. (b) Rotation (within the model) of the magnetic moment of the film with a step of 20 Oe for φH = 90.5° under the field variation from +500 Oe to −500 Oe; insert: the geometry of the experiment. (c

Effect of lubricants on the rotational transmission between solid-state gears

• Huang-Hsiang Lin,
• Jonathan Heinze,
• Alexander Croy,
• Rafael Gutiérrez and
• Gianaurelio Cuniberti

Beilstein J. Nanotechnol. 2022, 13, 54–62, doi:10.3762/bjnano.13.3

• multiscale simulation involving continuum modelling in combination with MD simulations would be helpful to connect the atomistic description with macroscopic behavior, for example, as given by the Stribeck curve [5]. A substrate can also provide significant friction due to electron or phonon excitations [65

Design aspects of Bi₂Sr₂CaCu₂O_8+δ THz sources: optimization of thermal and radiative properties

• Mikhail M. Krasnov,
• Natalia D. Novikova,
• Roger Cattaneo,
• Alexey A. Kalenyuk and
• Vladimir M. Krasnov

Beilstein J. Nanotechnol. 2021, 12, 1392–1403, doi:10.3762/bjnano.12.103

• junctions; numerical modelling; terahertz sources; Introduction Tunable, monochromatic, continuous-wave (CW), compact, and power-efficient terahertz (THz) sources of electromagnetic waves (EMW) are required for a broad variety of applications [1]. However, the key obstacle, colloquially known as “the THz

• -heating background. This indicates a much larger RPE in whisker-based devices [40]. Numerical Results To understand the reported difference between crystal- and whisker-based devices and to suggest possible optimizations of THz sources, we performed numerical modelling using the 3D finite element software

• the radiative power. Their goal is to reveal general trends and geometrical factors contributing to design aspects of Bi-2212 THz sources. Modelling of heat transfer Accurate analysis of self-heating in Bi-2212 mesas is a complex non-linear problem [28][30][31][32][36][38]. Simulations presented below

Identifying diverse metal oxide nanomaterials with lethal effects on embryonic zebrafish using machine learning

• Richard Liam Marchese Robinson,
• Haralambos Sarimveis,
• Philip Doganis,
• Xiaodong Jia,
• Marianna Kotzabasaki,
• Christiana Gousiadou,
• Stacey Lynn Harper and
• Terry Wilkins

Beilstein J. Nanotechnol. 2021, 12, 1297–1325, doi:10.3762/bjnano.12.97

• hours post-fertilisation, at concentrations of 250 ppm or less. Models were developed using data from the Nanomaterial Biological-Interactions Knowledgebase for a dataset of 44 diverse, coated and uncoated metal or, in one case, metalloid oxide nanomaterials. Different modelling approaches were

• these modelling results are on truly external data, which were not used to select the single descriptor model. This will require further laboratory work to generate comparable data to those studied herein. Keywords: data augmentation; embryonic zebrafish; machine learning; nanosafety; nano-QSAR

• University), with minimal, clearly documented, variations in experimental conditions, and were linked to comparable physicochemical characterisation data. However, the first published modelling studies of NBI Knowledgebase data treated the characterisation data, used as input to predictive models, in a

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

Assessment of the optical and electrical properties of light-emitting diodes containing carbon-based nanostructures and plasmonic nanoparticles: a review

• Keshav Nagpal,
• Erwan Rauwel,
• Frédérique Ducroquet and
• Protima Rauwel

Beilstein J. Nanotechnol. 2021, 12, 1078–1092, doi:10.3762/bjnano.12.80

• on ITO glass. The inset shows the TEM image of AuNP with a particle size of 20 nm. (c) The electromagnetic field distribution around AuNP with 20 nm diameter simulated by finite-difference time-domain modelling. Figure 6a–c was adapted from [51] (© 2018 J. Feng et al., distributed under the terms of

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• metal and 2D materials [9][10][21][26], first principles modelling is a powerful tool that permits the investigation of the detailed interactions of metals and 2D materials at the atomic scale. In particular, understanding the nucleation of metals on 2D materials will be valuable for the design of

Determining amplitude and tilt of a lateral force microscopy sensor

• Oliver Gretz,
• Alfred J. Weymouth,
• Thomas Holzmann,
• Korbinian Pürckhauer and
• Franz J. Giessibl

Beilstein J. Nanotechnol. 2021, 12, 517–524, doi:10.3762/bjnano.12.42

• ]. Comparing the effect of tilt on normal versus lateral force microscopy In addition to the amplitude, the tilt θ of a LFM sensor is of great importance. Usually, θ is ignored in normal AFM experiments because it has a smaller effect on the observed values of Δf. This can be seen by modelling ⟨kts⟩ of a

Intracranial recording in patients with aphasia using nanomaterial-based flexible electronics: promises and challenges

• Qingchun Wang and
• Wai Ting Siok

Beilstein J. Nanotechnol. 2021, 12, 330–342, doi:10.3762/bjnano.12.27

• characteristics of signals. Indeed, in recent years, the modular view of brain functions has fallen out of favour, and researchers generally believe that various brain regions function simultaneously and interactively. New analysis methods, such as functional connectivity and dynamic causal modelling, have been

The patterning toolbox FIB-o-mat: Exploiting the full potential of focused helium ions for nanofabrication

• Victor Deinhart,
• Lisa-Marie Kern,
• Jan N. Kirchhof,
• Sabrina Juergensen,
• Joris Sturm,
• Enno Krauss,
• Thorsten Feichtner,
• Sviatoslav Kovalchuk,
• Michael Schneider,
• Dieter Engel,
• Bastian Pfau,
• Bert Hecht,
• Kirill I. Bolotin,
• Stephanie Reich and
• Katja Höflich

Beilstein J. Nanotechnol. 2021, 12, 304–318, doi:10.3762/bjnano.12.25