Bending and punching characteristics of aluminum sheets using the quasi-continuum method

• Man-Ping Chang,
• Shang-Jui Lin and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2022, 13, 1303–1315, doi:10.3762/bjnano.13.108

• , since it is very challenging to experimentally control every parameter in the nanoscale, the atomistic computational simulation methods are often used. The most commonly used simulation method is molecular dynamics (MD), which has been conducted to investigate many nanoscale processes [22][23]. Although

• the MD simulation can be effectively applied to simulations at the nanoscale, it still has limitations [14]. Therefore, in recent years, the multiscale simulation approach, which combines atomistic and continuum simulations, has received more and more attention [24][25][26][27][28][29][30][31][32

• ]. The idea of the multiscale simulation is to model a system without precisely calculating every atom. The major goal of this method is to efficiently treat the continuous model while maintaining its accuracy [33][34][35][36][37][38][39][40][41][42][43][44]. The multiscale simulation we used 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

• . Based on the calculated energetics we propose that a low temperature rutile TiO2/TiCl4–EG process and rutile TiO2/TiCl4–GL process can lead to thicker hybrid films. Computational Methods All DFT calculations in this work were performed using the Vienna Ab initio Simulation Package (VASP) version 5.4 [49

A super-oscillatory step-zoom metalens for visible light

• Yi Zhou,
• Chao Yan,
• Peng Tian,
• Zhu Li,
• Yu He,
• Bin Fan,
• Zhiyong Wang,
• Yao Deng and
• Dongliang Tang

Beilstein J. Nanotechnol. 2022, 13, 1220–1227, doi:10.3762/bjnano.13.101

• two focal lengths within a certain field of view. The designed device consists of nanopillars with high efficiency of up to 80%, and the super-resolution focusing with 0.84 times of diffraction limit is verified by the full-wave simulation. The proposed method bears the potential to become a useful

• of the designed unit cells. Simulation Results and Performance Analysis We also use CST to perform the full-wave simulation for the designed SSL, setting the wavelength to 632.8 nm and incident angle of 0°, 1.1°, and 1.6° along the x-axis direction. Since the whole simulation area is too large and

• time-consuming for a calculation, we employed the following method to improve the simulation speed: First, we simulated the interaction between the light and the metasurface structure by CST and extracted the optical field at 0.3 μm from the back surface of the SSL. Then, we utilized the scalar angular

Design of surface nanostructures for chirality sensing based on quartz crystal microbalance

• Yinglin Ma,
• Xiangyun Xiao and
• Qingmin Ji

Beilstein J. Nanotechnol. 2022, 13, 1201–1219, doi:10.3762/bjnano.13.100

• . Molecular simulation results indicated that the isomer discrimination is mainly due to the access of the isomers to different adsorption sites in the MOFs, which are sterically controlled by the rigid crystalline framework. Based on the same detection mode, the QCM-based sensor array coated with six

• -aminoalanine) [141][142]. The step–kink structure can provide more adsorption sites for chiral molecules, thus promoting the separation of the two isomers. Although based on simulation studies, the chiral metal surface may induce different conformational strains with enantiomers and exhibit distinct adsorption

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

• growth at 25 µg/mL. The bioactivity of the composites was evaluated by simulation studies of body fluids. The results show that the composites can form hydroxyapatite bone minerals crystals in a ratio of Ca/P 1.67 [70]. Huang et al. (2017) have created a zinc-incorporated chitosan/gelatin nanocomposite

Numerical study on all-optical modulation characteristics of quantum cascade lasers

• Biao Wei,
• Haijun Zhou,
• Guangxiang Li and
• Bin Tang

Beilstein J. Nanotechnol. 2022, 13, 1011–1019, doi:10.3762/bjnano.13.88

• simulation, it would be very helpful for optimizing its use and dielectric nanostructure design. Although there has been much research on all-optical modulation of QCLs, only optical injection locking [14] and quenching [15][16] can currently provide one-sided numerical support. Based on the classical 1

• by Equation 4 and Equation 3, respectively. The numerical methods solving FRE are excellently recorded in [18]. By taking into account the effects of optical injection [19] and electron temperature [20][21], the full rate equation is modified to obtain a more accurate numerical simulation of the

• where ninjis the number of optically excited electrons, and Nc is the number of electrons in the cavity without optical injection. The values of the key device parameters used in analyzing are summarized in Table 1. Simulation In this simulation, the laser we studied is the same as in [26], which is a

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

• simulation conditions used in this work, the adsorption of water favours the formation of defects in silicon by mixing hydrogen and oxygen atoms into the substrate. The sputtering yield of silicon is not significantly changed by the contamination, but the fraction of hydrogen and oxygen atoms that is

• therefore safe to assume that most experimental chambers able to hold vacuum between 10−6 to 10−10 mbar will contain water molecules that will interact with the sample surface. Water has been widely studied [23][24][25][26] and is well described by many simulation tools available to model samples in such

• scheme with a threshold of 10−6 eV/atom. The force threshold for the conjugate gradient geometry optimisation is set to 10−4 eV/Å. The interatomic interactions are calculated by changing the distance between Ar and H and between O and Si atoms by 0.1–12.0 Å in 0.1 Å steps in a simulation box of 25 × 10

Numerical modeling of a multi-frequency receiving system based on an array of dipole antennas for LSPE-SWIPE

• Alexander V. Chiginev,
• Anton V. Blagodatkin,
• Dmitrii A. Pimanov,
• Ekaterina A. Matrozova,
• Anna V. Gordeeva,
• Andrey L. Pankratov and
• Leonid S. Kuzmin

Beilstein J. Nanotechnol. 2022, 13, 865–872, doi:10.3762/bjnano.13.77

• for CEB at high frequencies. In the process of numerical simulation, we calculated the dependence of the power, Pi, released on the active resistance of the i-th RC-chain of the array of receiving cells, on the frequency of the incident radiation, and the total power in all receiving cells: The

Tunable high-quality-factor absorption in a graphene monolayer based on quasi-bound states in the continuum

• Jun Wu,
• Yasong Sun,
• Feng Wu,
• Biyuan Wu and
• Xiaohu Wu

Beilstein J. Nanotechnol. 2022, 13, 675–681, doi:10.3762/bjnano.13.59

• . TM polarized (the magnetic field is along the direction of the y-axis) monochromatic plane waves are incident from the substrate at an angle θ. In our simulation, we set d = 3.3 μm, w = 2.31 μm, h = 3.5 μm, nh = 3.48, ns = 1.45, and θ = 0.1°. The surface conductivity of graphene has intraband and

• Fermi level, ω is the angular frequency, e is the elementary charge, and τ is the carrier relaxation lifetime. In our simulation, the permittivity of the graphene monolayer is described by: where ε0 is the relative permittivity of vacuum, and hg is the thickness of the graphene, which is assumed to be

Fabrication and testing of polymer microneedles for transdermal drug delivery

• Vahid Ebrahiminejad,
• Zahra Faraji Rad,
• Philip D. Prewett and
• Graham J. Davies

Beilstein J. Nanotechnol. 2022, 13, 629–640, doi:10.3762/bjnano.13.55

• characteristics of the arrays using theoretical, experimental, and simulation approaches. The arrays are coated with fluorescein to simulate transdermal low molecular weight drug delivery. To study MN penetration, the replicated polymer MN arrays were applied on the skin with various application methods

• simulation model was performed using ANSYS (2020 R1, ANSYS, Canonsburg, Pennsylvania, USA) Explicit Dynamics. The skin was assumed to be comprised of three layers (1) stratum corneum, (2) dermis, and (3) hypodermis with 26 μm, 2 mm, and 1.1 mm thicknesses, respectively. An Ogden (first-order) model [32] was

• the elemental density, which in turn reduces the overall time step by increasing the time required for a sound wave to traverse the smallest elements. Table 1 summarizes the material properties used for the individual components in the insertion simulation. Results and Discussions Design and

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

• thermophysical properties of nanofluids using a simulation environment. Moreover, this comparison introduces data on aqueous and nonaqueous suspensions in one study. Keywords: alkanes; aqueous solutions; CuO; hydrocarbon solutions; molecular dynamics simulation; nanoparticles; thermal conductivity

• 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

• molecules [1]. The molecular dynamics (MD) simulation method is a tool that has been used to effectively predict nanofluid thermal properties with relative accuracy [38][39][40][41][42]. The method relies on computationally solving basic equations of Newton’s laws of motion for interacting particles at the

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

• the tip movement can have critical consequences for data interpretation, especially for measurements on nanostructured surfaces exhibiting significant lateral force components. Inclination effects are illustrated by simulation results that resemble the representative experimental conditions of

• appropriate experimental procedures [22]. Simulation results for moving the tip along the inclined path during data acquisition and extracting the force along this path are presented in Figure 4d by the green curve. The force along this data recording path is correctly recovered as shown in Figure 4d where

A new method for obtaining the magnetic shape anisotropy directly from electron tomography images

• Cristian Radu,
• Ioana D. Vlaicu and
• Andrei C. Kuncser

Beilstein J. Nanotechnol. 2022, 13, 590–598, doi:10.3762/bjnano.13.51

• Avizo Amira or the more limited Tomviz and ImageJ, as well as software from TEM manufacturers, such as the visualizer Kay-JEOL). However, none of them is focused on answering the abovementioned issues, specific to magnetic nanoscale systems. On the other side, there are micromagnetic simulation software

Approaching microwave photon sensitivity with Al Josephson junctions

• Andrey L. Pankratov,
• Anna V. Gordeeva,
• Leonid S. Revin,
• Dmitry A. Ladeynov,
• Anton A. Yablokov and
• Leonid S. Kuzmin

Beilstein J. Nanotechnol. 2022, 13, 582–589, doi:10.3762/bjnano.13.50

• points at 300 and 600 mK agree well with the simulation results if the parameters for numerical calculations are 401 mK, Ic = 8.536 μA and 575 mK, Ic = 8.51 μA, respectively. The normal resistance and the capacitance are RN = 29 Ω and C = 2700 fF. It is interesting to note that even the curve for 50 mK

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

• scenario, the polymerization is proceeded by random dimerization of the neighboring monomers and a local dimerization event neither promotes nor inhibits dimerization of the neighboring sites. We performed a simple simulation assuming that one molecule can form covalent bonds with six neighboring molecules

• simulations. Figure 5d shows a typical structure of a TPT CNM, where pronounced valleys and hills in both height and lateral distance from each other can be clearly seen. In a simulation box containing 20 × 20 × 18 carbon atoms, the TPT CNM exhibits three subnanometer pores, corresponding to an areal density

• 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

A broadband detector based on series YBCO grain boundary Josephson junctions

• Egor I. Glushkov,
• Alexander V. Chiginev,
• Leonid S. Kuzmin and
• Leonid S. Revin

Beilstein J. Nanotechnol. 2022, 13, 325–333, doi:10.3762/bjnano.13.27

• –frequency characteristic, beam pattern, and fraction of the absorbed power in each Josephson junction were investigated. Based on the obtained results, a numerical simulation of one-dimensional arrays was carried out. The dc characteristics of the detector were calculated, that is, current–voltage

• the electromagnetic analysis and numerical simulation of the broadband detector based on a series of HTSC bicrystal Josephson junctions to maximize response, power dynamic range, and noise-equivalent power. Electromagnetic Simulation Figure 1a–c shows options for the geometry of a log-periodic antenna

• , additional expressions were used [23]. The tool used for the simulation was time domain solver of CST Microwave Studio. Two methods for calculating the receiving characteristics of the antenna were used. In the first method, microwave (MW) currents and voltages excited in each receiving element (port) were

The effect of metal surface nanomorphology on the output performance of a TENG

• Yiru Wang,
• Xin Zhao,
• Yang Liu and
• Wenjun Zhou

Beilstein J. Nanotechnol. 2022, 13, 298–312, doi:10.3762/bjnano.13.25

• %, and the improvement is not obvious (Figure 9). This is because the particle size distributions are too large. This can be seen intuitively in the COMSOL displacement simulation below in Figure 11. However, the charge density at the sharps tips is higher than that at the spherical strips, which is very

• types labeled “Struct. A” (pyramidal), “Struct. B” (strips), and “Struct. C” (spheroidal) (Figure 11). A COMSOL simulation can explain the differences in output performance caused by the different particle shapes. Taking pyramidal structures as an example, it can be seen in the simulated displacement

• of the output performance sinks. A simulation shows that nanoscale strips yield an optimal output performance, followed by pyramidal shapes. In addition, the electrodeposition rate of copper and the size of electrodeposited copper nanocrystals can be adjusted via the current density. The temperature

Investigation of a memory effect in a Au/(Ti–Cu)Ox-gradient thin film/TiAlV structure

• Damian Wojcieszak,
• Jarosław Domaradzki,
• Michał Mazur,
• Tomasz Kotwica and
• Danuta Kaczmarek

Beilstein J. Nanotechnol. 2022, 13, 265–273, doi:10.3762/bjnano.13.21

• investigations allowed us to conclude about the possible mechanism for the observed resistive switching mechanism. Keywords: gradient thin film; magnetron sputtering; memory effect; resistive switching; Introduction In recent years, significant development has been observed in design, simulation, manufacturing

• distribution profile of copper are presented. Experimental electrical measurements performed using DC simulation showed wide nonpinched hysteresis loops, indicating bipolar resistive switching properties. Additionally, the so-called forming process of switching properties has been observed for the first cycle

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

• Mikkel Juelsholt,
• Jonathan Quinson,
• Emil T. S. Kjær,
• Baiyu Wang,
• Rebecca Pittkowski,
• Susan R. Cooper,
• Tiffany L. Kinnibrugh,
• Søren B. Simonsen,
• Luise Theil Kuhn,
• María Escudero-Escribano and
• Kirsten M. Ø. Jensen

Beilstein J. Nanotechnol. 2022, 13, 230–235, doi:10.3762/bjnano.13.17

• or decahedral motifs are often observed for metals with normally close-packed structures [35]. By using the atomic simulation environment (ASE) module [36] and the cluster-mining approach developed by Banerjee et al. [35] we screened a large number of metal NP clusters, including hexagonal close

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• comparison with 2H TMD crystals and 1T′ monolayers. Computational Details All DFT computations were performed by using the Vienna ab initio simulation package (VASP) code with the projector augmented wave (PAW) method [34][35][36]. The Perdew–Burke–Ernzehof (PBE) exchange–correlation functional at the

Nanoscale friction and wear of a polymer coated with graphene

• Robin Vacher and
• Astrid S. de Wijn

Beilstein J. Nanotechnol. 2022, 13, 63–73, doi:10.3762/bjnano.13.4

• the nanoscale. We show that graphene protects the polymer substrate from wear and identify the mechanism of this protection. We show that crumpling of the graphene has an impact on the friction. In the next section we first describe the simulation setup. Then we move on to discussing our simulations

• of depositing, indenting, and sliding on graphene. In the final section, we draw some conclusions. Simulation Setup We simulate a slab of polyvinyl alcohol (PVA) coated with a single layer of graphene and a counterbody representing an AFM tip consisting of silicon. The simulations were performed

• using LAMMPS [29]. We use the same simulation setup for the polymer as in our previous work [23]. We summarise this setup below. Interaction potentials PVA is described using a united-atom force field developed by Müller-Plathe and co-workers [30]. Each polymer particle represents a monomer of one

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

• formation process between gears. Keywords: lubricants; MD simulation; rotational transmission; solid-state gears; Introduction In mechanical systems, lubrication is the most common way to reduce friction and wear [1][2][3][4]. The idea of lubricants is preventing direct contact between surfaces to avoid

• fluid. One obtains several fluid properties such as pressure, velocity, shear stress, density and strain rate. In the case of the gear–oil–gear system, several studies based on the CFD simulation have been reported [11][12][13][14][15][16][17][18]. However, most of the simulations for this type of

• . Methodology In this section, we introduce how the system is defined and we specify the simulation protocols used in the MD simulations. Setup To start our study of how different lubricants can affect the rotational transmission at the nanoscale, we consider the system shown in Figure 1. First, we design two

Sputtering onto liquids: a critical review

• Anastasiya Sergievskaya,
• Adrien Chauvin and
• Stephanos Konstantinidis

Beilstein J. Nanotechnol. 2022, 13, 10–53, doi:10.3762/bjnano.13.2

Heating ability of elongated magnetic nanoparticles

• Elizaveta M. Gubanova,
• Nikolai A. Usov and
• Vladimir A. Oleinikov

Beilstein J. Nanotechnol. 2021, 12, 1404–1412, doi:10.3762/bjnano.12.104

• of magnitude with an increase in the volume fraction of nanoparticles in a cluster in the range of 0.04–0.2. Keywords: elongated magnetic nanoparticles; magnetic hyperthermia; numerical simulation; specific absorption rate; Introduction Magnetic nanoparticle assemblies have great potential for the

• with an increase in the particle volume fraction in a cluster in the range η = 0.04–0.2. Numerical Simulation In this work the magnetic properties of various assemblies of elongated spheroidal magnetite nanoparticles with different aspect ratios a/b > 1 are studied by means of numerical simulation. It

• cubic [25] magnetic anisotropy showed the existence of an interval of optimal nanoparticle diameters where the SAR of the assembly reaches a maximum at a given frequency and amplitude of an ac magnetic field. In this work, using numerical simulation, similar results were obtained for spheroidal

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

• mesa size, as well as whisker and electrode widths are λ1/8 = 37.5 μm; the crystal height is λ1/10 = 30 μm; mesa and whisker heights and the electrode thickness are λ1/100 = 3 μm; the simulation sphere radius is R = 2λ1 and the perfectly matching layer thickness is 0.2λ1. The sizes and parameters are

• mesa. The same color scale is used, indicated in the middle panel of Figure 6b. The rightmost panels represent far-field radiation patterns (directionality diagrams) of the electric field amplitude outside the simulation sphere. From comparison of the middle panels in Figure 6a,b it can be seen that

• device. Left panels show sketches of devices; middle panels – electric field amplitudes in the x-z cross-section through the mesa; right panels represent radiation patterns for the electric field amplitude in the far-field (outside the simulation sphere). Note a strong field concentration between the