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

• completely understood. The behaviour of the conductance is examined as kinks of varying angular intensity are included into nanowires. The effects on thermal transport are evaluated through molecular dynamics simulations, phonon Monte Carlo simulations and classical solutions of the Fourier equation. A

• system per unit time, P divided by temperature difference ΔT throughout the system: Molecular dynamics In Figure 2 we show the thermal conductance of kinked nanowires in MD simulations as they vary with kink angle. The cylindrical nanowires were simulated using a Lennard-Jones potential and built on an

• is known that nanoscale simulations can result in unexpected trends of thermal transport with system dimensions [35]. Since the variation in length and radius is over a small range, we do not see any anomalous trends in the thermal conductance. All the systems presented have broadly similar trends up

Transferability of interatomic potentials for silicene

• Marcin Maździarz

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

• potentials, a series of molecular dynamics (MD) simulations (200 atoms and 10000 timesteps, NVE ensemble) and LAMMPS’s built-in function timesteps/s were used. The results were then normalized relative to the longest run time. Interatomic potentials The parameterizations of the potentials listed below were

• the SO(3) smooth power spectrum potential (SO(3)) fitted to the ground-state of the crystalline silicon structure, strained structures, slabs, vacancy, and liquid configurations from DFT simulations ACE [45]: the machine-learning-based (ML-IAP) variant of the atomic cluster expansion potential (ACE

• , ReaxFF and MEAM2011, give the best quantitative performance measured by the total mean absolute percentage error (MAPE), see Table 6. Regarding the cost of calculations in terms of relative performance measured as normalized timesteps per second in molecular dynamics (MD) simulations, the EDIP and

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

• simulations. Our findings have potential applications regarding the mode selectivity in BIC devices to manipulate the lasing mode in photonic-crystal surface-emitting lasers or the radiation pattern in nonlinear optics. Keywords: bound states in the continuum; bulk modes analysis; photonic crystal

•  1c at which is larger than 104. ANSYS simulations of the same device could yield more accurate Qr values of each mode, but only at computational cost that is too high for normal computers. The lower quality factor of the fabricated samples compared to the simulations in Figure 1c is due to the

• simulation, see Figure 5a. The waist radius of the Gaussian beam is 2 μm, which is similar to the focal spot in the experiment. The resonance spectra are extracted in the reflection monitor by applying an apodization window to cut the incident power. It could be observed in these simulations that the mode

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

• simulations using the stochastic Landau–Lifshitz equation are performed to study magnetization dynamics of dilute assemblies of iron oxide nanoparticles exposed to an alternating (ac) magnetic field with an amplitude Hac = 200 Oe and a frequency f = 300 kHz and a static (dc) magnetic field in the range Hdc

• paper, numerical simulations of the stochastic Landau–Lifshitz equation are used to study the dynamics of magnetization in dilute, randomly oriented assemblies of iron oxide nanoparticles under the combined action of ac and dc magnetic fields. It is shown that for nanoparticles with a diameter D < 25 nm

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

• depth. The incident angle is θ. In our work, the numerical simulations have been performed by using a commercial software of Lumerical FDTD solutions, which is based on the finite-difference time-domain method, and the light source we used for exciting the grating coupler is a Gaussian laser beam. The

Conjugated photothermal materials and structure design for solar steam generation

• Chia-Yang Lin and
• Tsuyoshi Michinobu

Beilstein J. Nanotechnol. 2023, 14, 454–466, doi:10.3762/bjnano.14.36

• constructing electron donor–acceptor pairs. Density functional theory (DFT) simulations indicated donor–acceptor interactions between arginine and PDA subunits, including the formation of 5,6-dihydroxyindole (DHI) and indole-5,6-quinone (IQ). Dopamine and arginine were copolymerized in an aqueous solution at

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

• theory, Gans theory, generic simulations on common plasmonic material morphologies, and the evaluation processes of PT performance. Further, a variety of nanomaterials and material classes that have potential for PPT conversion are elucidated, such as plasmonic metals, bimetals, and metal–metal oxide

• resulting from changes to shape, size, material, and dielectric can be effectively obtained from simulations. Such endeavours minimize the effort required for material optimization. Also, they allow for considerable flexibility in exploring unconventional morphologies and material combinations. With

Quasi-guided modes resulting from the band folding effect in a photonic crystal slab for enhanced interactions of matters with free-space radiations

• Kaili Sun,
• Yangjian Cai,
• Uriel Levy and
• Zhanghua Han

Beilstein J. Nanotechnol. 2023, 14, 322–328, doi:10.3762/bjnano.14.27

• a large bandwidth. The huge local field enhancement, even higher than that in plasmonic nanoantennas, has been demonstrated using numerical simulations. Although a PCS structure in the form of air holes in a silicon slab is used for demonstration, we note the same physics can be extended to other

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

• Large-amplitude case The described above perturbative approach is valid only for small amplitudes. Simulations in Figure 2a are made for an underdamped JJ, α = 0.1. In this case the quality factor of high-order cavity modes is large, and |gn| is not small. Since ϕ appears within the sin η term in

• phase oscillations will not grow beyond |gn| = π. Instead, higher harmonic generation will occur. Full numerical simulations of the sine-Gordon equation (Equation 3), shown by blue symbols in Figure 2a, reveal that the amplitude of oscillations reach π at the end of the velocity-matching step. This

• for antennas [36] and is consistent with direct simulations for JJs with radiative boundary conditions [10]. Yet, the overall power efficiency is reduced by the “leakage” QP current in Equation 42, which just produces heat. For the I–V curves in Figure 2a, the ohmic QP current is more than twice ΔI at

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

• the FEM simulations, has the nodal lines much closer to the added mass. The other orders were observed below the frequency of T3’, but they were much harder to excite with the piezoshaker used for the experiment and, therefore, excluded from the analysis. The existence of these modes can be explained

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

• optical and thermal data are used to inform detailed finite element method simulations for verification and to predict system responses allowing for enhanced design choices to maximise modulation depth and localisation. Keywords: active plasmonics; atomic force microscope; scanning Joule expansion

• imaging technologies and as modulators in optoelectronic couplers for photonic circuits. Finite element method (FEM) simulations are used to validate both experimental approaches, allowing for cross-verification of results and giving greater insight into the underlying physical phenomena. Surface plasmon

• temperature distribution surrounding the active element through SJEM mapping the thermal expansion of the metallic surface using an AFM. Both methods are further reinforced through the use of three-dimensional simulations. A description of the experimental methods of both investigations is detailed below as

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

• , Academiei 3/3, Chisinau 2028, Moldova 10.3762/bjnano.14.3 Abstract The present paper considers a mathematical model describing the time evolution of spin states and magnetic properties of a nanomaterial. We present the results of two variants of nanosystem simulations. In the first variant, cobalt with a

• simulations, after pre-correction in the initial time stages, the value of spin temperature stabilized and tended to the average value. Also, the change in spin temperature occurred near the average value. The system with a real structure had a variable spin temperature compared to that of a system with an

• problem of obtaining clearly separated contact layers is highly relevant. Using simulations, it was demonstrated that optimization of the nanofilm interface can be obtained either by introducing additional intermediate thin layers neutral to the original composition, such as aluminum oxide, or by

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

• occurs due to the presence of hydrophilic sites at the nanocone entrance. The functionalization, together with the high mobility of water inside nanostructures, leads to a fast water flow through the nanostructure. We show using molecular dynamics simulations that this device is able to collect water if

• addition to the hydrophobicity described above. The phenomena of density increasing with temperature at constant pressure and diffusion coefficients increasing with density at constant temperature were observed in experiments and simulations in bulk water [22][23][24]. Water presents both super flow and

• molecular dynamics simulations the process of capturing and collecting water in a functionalized carbon nanocone. The process is analyzed in a system in which the larger diameter of the cone is in contact with a vapor reservoir and the smaller diameter is in contact with an initially empty reservoir. The

Observation of collective excitation of surface plasmon resonances in large Josephson junction arrays

• Roger Cattaneo,
• Mikhail A. Galin and
• Vladimir M. Krasnov

Beilstein J. Nanotechnol. 2022, 13, 1578–1588, doi:10.3762/bjnano.13.132

• non-quadratic. Indeed, the nonlinear IMW(N) dependence often appears in corresponding numerical simulations [33]. Furthermore, the simple analysis above assumes a perfect phase-locking of the array to a single cavity mode, which is not always the case. During the experiments we observed switching

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

• (Oxford Instruments, England). The concentration of paramagnetic ions was obtained using the procedure described elsewhere [61]. Spectral simulations were performed by applying the EasySpin software (version 5.2.27) [62]. Electrical properties The electrical properties of the investigated LiCoO2 doped

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

• synchronization inside each array. The latter effect removes the limit of two for the gain factor. Finally, for better understanding, we performed numerical simulations of the inner dynamics for two interacting arrays. Our simulations confirm that two arrays can be phase-locked by a common EM field. They also

• corresponding dependence of the radiation power Pb(Vb) for an inactive array-a. The power P is calculated by integration of the radiation pattern at the specific frequencies where the maximum in the spectrum of the ac current averaged over the JJs is observed [22]. This and subsequent simulations are performed

• radiation power. It can be seen that, similar to the experimental observations (Figure 3a,c, Figure 4a, and Figure 5c), the step in the IVC becomes more pronounced compared to the previous simulations in Figure 6b. The amplitude has doubled, ΔI = 0.17 mA, and the differential resistance decreased by nearly

Density of states in the presence of spin-dependent scattering in SF bilayers: a numerical and analytical approach

• Tairzhan Karabassov,
• Valeriia D. Pashkovskaia,
• Nikita A. Parkhomenko,
• Anastasia V. Guravova,
• Elena A. Kazakova,
• Boris G. Lvov,
• Alexander A. Golubov and
• Andrey S. Vasenko

Beilstein J. Nanotechnol. 2022, 13, 1418–1431, doi:10.3762/bjnano.13.117

• = 0, there is no suppression of the order parameter because there is no inverse proximity effect. In all numerical simulations, we assume that γ ≪ 1, that is, there is almost no superconductivity suppression in the superconductor. The transparency parameter γB is proportional to the interface

Recent trends in Bi-based nanomaterials: challenges, fabrication, enhancement techniques, and environmental applications

• Vishal Dutta,
• Ankush Chauhan,
• Ritesh Verma,
• C. Gopalkrishnan and
• Van-Huy Nguyen

Beilstein J. Nanotechnol. 2022, 13, 1316–1336, doi:10.3762/bjnano.13.109

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

• 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

• nanoscale simulations. In the present study, the QC method was performed to simulate nano-punching processes. Since the QC method has the benefits of simulating large-scale models and reducing simulation operation time to enhance the simulation efficiency, it accurately captures the atomistic physics while

Studies of probe tip materials by atomic force microscopy: a review

• Ke Xu and
• Yuzhe Liu

Beilstein J. Nanotechnol. 2022, 13, 1256–1267, doi:10.3762/bjnano.13.104

• without compromising the carbon nanotubes' aspect ratio, strength and size. The mechanical response of these composite beams under bending is studied in molecular dynamics simulations and nanomanipulation experiments. The behavior of this system has been studied at both theoretical and experimental levels

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

• density functional theory (DFT) simulations have recently been used to explore the reaction mechanism in Ti–organic MLD film growth [42], such a study that explores the surface reactions and the precursor chemistry in titanicone MLD film growth and the role of the precursor chemistries is still lacking

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

• analyzed by electromagnetic simulations to verify the super-resolution focusing capability corresponding to two different focal lengths. Additionally, with our method, the focal plane can be changed by switching the polarization of the incident light instead of moving the lens. We believe this unique

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

• expose chiral surfaces even with high symmetry and low Miller index surface orientations [131][132][133]. Therefore, metals with chiral surfaces may have enantiospecific interactions with chiral molecules [134][135][136][137][138]. Scanning tunneling microscopy (STM) studies and simulations indicated

• -amino acids on metal crystals of Ag, Cu, Pt and alloys by density functional theory (DFT) simulations. They revealed that Pt(531) with a step–kink metal surface has better enantiospecificity for eight α-amino acids (alanine, α-aminobutyric acid, valine, leucine, phenylalanine, serine, cysteine, and 3

Nonlinear features of the superconductor–ferromagnet–superconductor φ₀ Josephson junction in the ferromagnetic resonance region

• Aliasghar Janalizadeh,
• Ilhom R. Rahmonov,
• Sara A. Abdelmoneim,
• Yury M. Shukrinov and
• Mohammad R. Kolahchi

Beilstein J. Nanotechnol. 2022, 13, 1155–1166, doi:10.3762/bjnano.13.97

• simulations. The role of the DC superconducting current and the state with negative differential resistance (NDR) in the I–V characteristics were not clarified. Also, the effects of the Josephson-to-magnetic energy ratio and the spin–orbit coupling (SOC) were not investigated at that time. In the present

• numerical simulations of the dependence on α at different values of the SOC parameter r. It shows two specific features of ADD. First, with an increase in r, the critical value of Vpeak decreases (the curve moves away from ωF). The second important feature is an increase of αcrit, which is indicated by

• arrows in the figure. Another model parameter that affects the phenomenon discussed in the present paper is the ratio G between Josephson energy and magnetic energy. Figure 4b demonstrates the results of numerical simulations of the dependence on α at different values of G. Similar to the effect of r

Analytical and numerical design of a hybrid Fabry–Perot plano-concave microcavity for hexagonal boron nitride

• Felipe Ortiz-Huerta and
• Karina Garay-Palmett

Beilstein J. Nanotechnol. 2022, 13, 1030–1037, doi:10.3762/bjnano.13.90

• for a hybrid plano-concave microcavity, containing a multilayer of hBN hosting a SPE (Figure 1), by using analytical methods and FDTD simulations. Fabrication design steps are first shown for our microcavity, afterwards we found the range of geometrical parameters necessary for our stable resonator

• , followed by a transfer matrix model used to find the resonant modes of the microcavity, which are then corroborated by FDTD simulations. Results and Discussion Fabrication design Hybrid plano-concave microcavity By using a quarter-wavelength DBR with a multilayer 2D material on top (Figure 2a), we designed

• (see supplementary material of [19]), the planar surface (R1 = ∞) approximation values (Table 1) fall within the desired range with our FDTD simulations. We take a transversal cut through a fixed value of L2 (Figure 5) and observe the dependence of W02 and W2 to the radius of curvature (R2) of a plano