Thermal transport in kinked nanowires through simulation

• Alexander N. Robillard,
• Graham W. Gibson and
• Ralf Meyer

Beilstein J. Nanotechnol. 2023, 14, 586–602, doi:10.3762/bjnano.14.49

• investigations of kinked, serpentine, or chicaned nanowires, that is, wires with one or more right angles preventing a straight path along the wire between two temperature-controlled areas. While there are studies devoted to simulation [15][16], several examples of synthesis for these nanowires and nanosystems

• noticeable at higher temperatures. This trend couples with system dimensions, where shorter systems exhibit more noticeable effects than longer ones at the same temperature. Overall, both simulation and experiment find significant reductions in thermal transport when bends or kinks are introduced, though the

• to thermal transport, as well as a phonon Monte Carlo (PMC) simulation [26][27][28][29]. MD results will additionally be investigated for effects of lattice orientation in the wires and compared to a simple theoretical investigation of the LoS in these wires. The MD and PMC results cover different

Transferability of interatomic potentials for silicene

• Marcin Maździarz

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

• height h (Å), 2D elastic constants Cij (N/m), 2D Kelvin moduli Ki (N/m), mean absolute percentage error (MAPE) (%), and relative performance measured as normalized timesteps/second in molecular dynamics (MD) simulation. Supporting Information Crystallographic Information Files (CIF) for polymorphs of

Observation of multiple bulk bound states in the continuum modes in a photonic crystal cavity

• Rui Chen,
• Yi Zheng,
• Xingyu Huang,
• Qiaoling Lin,
• Chaochao Ye,
• Meng Xiong,
• Martijn Wubs,
• Yungui Ma,
• Minhao Pu and
• Sanshui Xiao

Beilstein J. Nanotechnol. 2023, 14, 544–551, doi:10.3762/bjnano.14.45

• simulation and experiment. After exciting the BIC cavity at different positions, different resonance peaks are observed. The physical origin of the dependence between the resonance peak and the illuminating position is explained by analyzing the mode profile distribution and further verified by numerical

• influenced by both the radiative part Qr and a nonradiative part Qnr via 1/Q = 1/Qr + 1/Qnr provided that the material is lossless. Qnr incorporates defects such as structural disorder, surface roughness, and fabrication errors. The simulation of the unit cell was performed by COMSOL Multiphysics with

• composed of the same nanoblocks as illustrated in Figure 1a, but with a different period Pb = 800 nm, as shown in Figure 2a. Considering the simulation resources, the numbers of nanoblocks in regions A (Na) and B (Nb) were chosen to be nine and six, respectively. The band diagrams of the structures in

Specific absorption rate of randomly oriented magnetic nanoparticles in a static magnetic field

• Ruslan A. Rytov and
• Nikolai A. Usov

Beilstein J. Nanotechnol. 2023, 14, 485–493, doi:10.3762/bjnano.14.39

• in the vicinity of the FFP has been obtained considering an inhomogeneous dc magnetic field created by two opposite magnetic fluxes, for the case of assemblies with different nanoparticle size distributions. Results and Discussion Numerical simulation Let us consider a dilute assembly of magnetic

• combined action of ac and dc magnetic fields is studied using a numerical simulation based on the solution of the stochastic Landau–Lifshitz equation [17][20][22][23][26]. The SAR of a randomly oriented assembly is calculated in terms of the area of the dynamic hysteresis loop according to the well-known

A mid-infrared focusing grating coupler with a single circular arc element based on germanium on silicon

• Xiaojun Zhu,
• Shuai Li,
• Ang Sun,
• Yongquan Pan,
• Wen Liu,
• Yue Wu,
• Guoan Zhang and
• Yuechun Shi

Beilstein J. Nanotechnol. 2023, 14, 478–484, doi:10.3762/bjnano.14.38

• µm in interval steps of 4 μm in the simulation. wGe is the width of the output Ge waveguide, which is set to 4 μm. The CAE we designed is used to replace a linear grating at the front of the tapered gratings. The focusing effect of the CAE is conducive to coupling the light incident on the surface of

• value of Pout/Pin is around 0.647 obtained from simulation. Thus, an IL value of around 8 dB has been calculated using Equation 2. In order to highlight the advantages of our proposed MIR FGC with a CAE, we have simulated the coupling efficiency of MIR grating couplers with different numbers of CAE and

• conventional tapered linear gratings, as shown in Figure 5. The simulation conditions are Λ = 4.5 μm, f = 0.5, θ = 15°, and hetch = 2 μm. d of the first CAE is 4.35 μm, α of the CAEs is 120°, and period and duty cycle of the CAEs are 4.25 μm and 0.76, respectively. Comparing the coupling efficiency of MIR FGCs

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

Overview of mechanism and consequences of endothelial leakiness caused by metal and polymeric nanoparticles

• Magdalena Lasak and
• Karol Ciepluch

Beilstein J. Nanotechnol. 2023, 14, 329–338, doi:10.3762/bjnano.14.28

• NPs with VE-cad was the phosphorylation of its tyrosine residues stimulated by NPs and actin remodeling, which is crucial for leakiness. It is noteworthy that the computer simulation methods used by Lee et al. showed that Au NPs interact with the extracellular EC1 domain of cadherin [21]. Similarly

A distributed active patch antenna model of a Josephson oscillator

• Vladimir M. Krasnov

Beilstein J. Nanotechnol. 2023, 14, 151–164, doi:10.3762/bjnano.14.16

• direct numerical simulation of the sine-Gordon Equation 3 for up and down current sweep. The red line shows the analytic solution with the excess current given by Equation 24. The agreement between exact (without linearization) numeric and (approximate) analytic solutions is quite good. It is seen that a

Batch preparation of nanofibers containing nanoparticles by an electrospinning device with multiple air inlets

• Dong Wei,
• Chengwei Ye,
• Adnan Ahmed and
• Lan Xu

Beilstein J. Nanotechnol. 2023, 14, 141–150, doi:10.3762/bjnano.14.15

• were higher than those prepared by other high-yield electrospinning devices. Keywords: batch preparation; electric field simulation; electrospinning device; functional nanofibers; nanoparticles; Introduction In recent years, due to the characteristics of high specific surface area, good electrical

• 100 nanofibers from ten SEM images of each sample. Simultaneously, the element distribution on the sample surface was characterized by a desktop SEM (TM3030, Hitachi LTD.). Electric field simulation Maxwell 3D was used to simulate the electric field distribution of EMAI under different voltages (40

• , 50, and 60 kV). A simplified 3D model of the porous copper spinneret with a diameter of 70 mm and a height of 45 mm is shown in Figure 1b. Ten holes with a diameter of 2 mm were drilled into the spinneret. The specific simulation parameters were as follows: The conductivity of copper was 5.8 × 1011

Intermodal coupling spectroscopy of mechanical modes in microcantilevers

• Ioan Ignat,
• Bernhard Schuster,
• Jonas Hafner,
• MinHee Kwon,
• Daniel Platz and
• Ulrich Schmid

Beilstein J. Nanotechnol. 2023, 14, 123–132, doi:10.3762/bjnano.14.13

• plain microcantilever, one with an AFM tip has certain peculiarities to it. Table 1 shows the eigenmodes and their frequencies of the modes of interest in the cantilever used, measured using a LDV. Alongside it, in the last column, we provide FEM simulation estimations for the frequencies. The

• the graph. MSA measurements showing the difference in modeshapes between the third order torsional modes investigated in the main text. (a) is T3’ with a node much closer to the added mass of the tip. (b) is T3, with nodes closer to their expected positions. Inset: FEM simulation of T3 eigenmode. (a

Characterisation of a micrometer-scale active plasmonic element by means of complementary computational and experimental methods

• Ciarán Barron,
• Giulia Di Fazio,
• Samuel Kenny,
• Silas O’Toole,
• Robin O’Reilly and
• Dominic Zerulla

Beilstein J. Nanotechnol. 2023, 14, 110–122, doi:10.3762/bjnano.14.12

• a LIA. This also provides great insight into nanomechanical thermal interactions. Knowledge of both physical parameters, the optical response, and heating allows cross-verification and understanding of the underlying mechanisms causing changes in the active plasmonic element. The FEM simulation

• of reflectivity at different incoming excitation angles, computed by means of COMSOL optical simulations. A two-dimensional simulation space was set up in COMSOL, and the electromagnetic waves in the frequency domain module were used to set up the problem (see Figure 5). The input port was set to

• simulate an incoming TM wave, and Floquet periodic conditions were imposed on the side boundaries. A perfectly matched layer (PML) was added on top of the air layer in order to avoid back reflection. Total reflectivity data were collected at the output port. Integrating this simulation setup with the

The influence of structure and local structural defects on the magnetic properties of cobalt nanofilms

• Alexander Vakhrushev,
• Aleksey Fedotov,
• Olesya Severyukhina and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2023, 14, 23–33, doi:10.3762/bjnano.14.3

• additional processing means, such as mechanical alignment and intensive substrate cooling. The stage of experimental studies of the sample structure is necessary to identify the real structure of the nanocomposite and to compare the data with previously obtained simulation results. This current work is aimed

• depends on the structure of the systems considered, as well as on problems that are solved in the simulation. The determination of parameters used to describe different types of interactions in modeling magnetic systems requires additional numerical and experimental investigations. For this reason, the

• representing the magnetic spin of the particle, ωi is the magnetic moment, and ℏ is the Planck constant. This approach to calculate spin temperature was proposed in [44]. The approach described in this paper and originally proposed by the authors [40] is implemented using direct simulation methods. At each

Atmospheric water harvesting using functionalized carbon nanocones

• Fernanda R. Leivas and
• Marcia C. Barbosa

Beilstein J. Nanotechnol. 2023, 14, 1–10, doi:10.3762/bjnano.14.1

• wettability variations combined with a nanometric design to improve water flow [39][40]. The paper is organized as follows: In the section “Model and Simulation Details”, the model is presented and the simulation method is explained. In the “Results and Discussion” section, the simulation results are shown

• and the water harvesting by the nanocone for different hydrophilic interactions is evaluated. Section “Conclusion” summarize the results. Model and Simulation Details The system is illustrated in Figure 1. It is composed of a conical carbon nanochannel between two slabs with a length of 50 Å. One slab

• during the simulation. The system shown in Figure 1 is made of a reservoir of size 50 × 54 × 50 Å3. This reservoir has two regions, namely a liquid water region on the left and a water vapor region on the right. The number of water molecules in this simulation is 1473. The density of the vapor system is

Structural studies and selected physical investigations of LiCoO₂ obtained by combustion synthesis

• Monika Michalska,
• Paweł Ławniczak,
• Tomasz Strachowski,
• Adam Ostrowski and
• Waldemar Bednarski

Beilstein J. Nanotechnol. 2022, 13, 1473–1482, doi:10.3762/bjnano.13.121

• simulation of the experimental spectra, we obtained the parameters of the spectroscopic coefficients of the g-tensor for the two Ni3+ ions, which are presented in Figure 8. The spin-Hamiltonian parameters indicate that complex Ni(I) has axial symmetry and complex Ni(II) is non-axial. The values of the

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

• the power supply = 398 mV. Array-b was then constantly biased at for the subsequent analysis of inter-array coupling. The results of the simulation with two biased arrays are represented in Figure 6c. They show the calculated IVC of array-a at constantly biased array-b as well as the calculated

Double-layer symmetric gratings with bound states in the continuum for dual-band high-Q optical sensing

• Chaoying Shi,
• Jinhua Hu,
• Xiuhong Liu,
• Junfang Liang,
• Jijun Zhao,
• Haiyan Han and
• Qiaofen Zhu

Beilstein J. Nanotechnol. 2022, 13, 1408–1417, doi:10.3762/bjnano.13.116

• controlling the cavity length of the structure. Further, the two types of BIC can be converted into quasi-BIC (QBIC) by either changing the spacing between adjacent gratings or changing the distance between the upper and lower gratings. The simulation results show that the dual-band high-performance sensor is

• obtain a high Q-factor, it is required that the optical field is trapped in a grating-based resonant cavity. Theoretically, the BIC is a completely confined bound mode and cannot be excited [17]. However, the simulation results show that the artificial BIC can be transformed into a high-Q resonance with

• fabrication of the device requires removing the silicon handle and BOX layer twice (it makes the structure symmetrical), which makes the fabrication challenging to some extent. However, the simulation results show that the symmetrical structure of the device can improve the performance of the sensor. The h

Dry under water: air retaining properties of large-scale elastomer foils covered with mushroom-shaped surface microstructures

• Matthias Mail,
• Stefan Walheim,
• Thomas Schimmel,
• Wilhelm Barthlott,
• Stanislav N. Gorb and
• Lars Heepe

Beilstein J. Nanotechnol. 2022, 13, 1370–1379, doi:10.3762/bjnano.13.113

• quantitative analysis, but as the sample images and the curves in Figure 3 indicate, the air layers showed the expected behavior and disappeared faster in cases where the samples were placed deeper in the water as in those samples placed closer to the water surface. 3.3 Simulation of static durability for

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