The effect of heat treatment on the morphology and mobility of Au nanoparticles

• Sven Oras,
• Sergei Vlassov,
• Simon Vigonski,
• Boris Polyakov,
• Mikk Antsov,
• Vahur Zadin,
• Rünno Lõhmus and
• Karine Mougin

Beilstein J. Nanotechnol. 2020, 11, 61–67, doi:10.3762/bjnano.11.6

• . After each scan, the force applied on the NPs was increased until all the particles in the area were displaced or the force was high enough to start severely damaging the tip. If the tip was too dull for performing manipulations, the tip was replaced with a fresh and sharp AFM tip. Simulation setup

• . Nevertheless, the temperature used in the simulations is significantly below the melting temperature of Au. Furthermore, in the computational model, the dynamics of diffusion are unaffected by temperature, making comparisons to experimental results possible [21]. Visualizations of the results of the simulation

An investigation on the drag reduction performance of bioinspired pipeline surfaces with transverse microgrooves

• Weili Liu,
• Hongjian Ni,
• Peng Wang and
• Yi Zhou

Beilstein J. Nanotechnol. 2020, 11, 24–40, doi:10.3762/bjnano.11.3

• Chemical and Petroleum Engineering, University of Calgary, Calgary T2N1N4, Canada 10.3762/bjnano.11.3 Abstract A novel surface morphology for pipelines using transverse microgrooves was proposed in order to reduce the pressure loss of fluid transport. Numerical simulation and experimental research efforts

• obtained by an orthogonal analysis method. The comparative experiments were conducted in a water tunnel, and a maximum drag reduction rate of 3.21% could be achieved. The numerical simulation and experimental results were cross-checked and found to be consistent with each other, allowing to verify that the

• increased drag rate was found. Tokunaga [34] investigated a turbulent channel flow with one concave transverse groove by the large eddy simulation (LES) method, and the results showed that the turbulence was weakened, and substantial drag reduction was found at the Reynolds number 8000. Dou and co-workers

Plasmonic nanosensor based on multiple independently tunable Fano resonances

• Lin Cheng,
• Zelong Wang,
• Xiaodong He and
• Pengfei Cao

Beilstein J. Nanotechnol. 2019, 10, 2527–2537, doi:10.3762/bjnano.10.243

• kinds of resonators and two stubs which are side-coupled to a metal–dielectric–metal (MDM) waveguide. By utilizing numerical investigation with the finite element method (FEM), the simulation results show that the transmission spectrum of the nanosensor has as many as five sharp Fano resonance peaks

• nm by the finite element method (FEM). The simulation results show that the transmission spectrum has five Fano resonances with nearly 200 nm intervals between the different modes. Thus, each Fano resonance peak can be independently and precisely tuned by changing the parameters of the corresponding

• resonators also provides a powerful theoretical guidance for all-optical integration systems and ultra-compact plasmonic devices. Modeling and Simulation Figure 1 shows a schematic diagram of the plasmonic nanosensor designed in this work. It is composed of three resonators (an asymmetric T-shaped, a ring

Formation of metal/semiconductor Cu–Si composite nanostructures

• Natalya V. Yumozhapova,
• Andrey V. Nomoev,
• Vyacheslav V. Syzrantsev and
• Erzhena C. Khartaeva

Beilstein J. Nanotechnol. 2019, 10, 2497–2504, doi:10.3762/bjnano.10.240

• possibility of the formation of the Cu–Si nanoparticles from both a homogeneous alloy and two initial drops at short distance were shown. A comparative analysis showed that the diameter distribution of copper and silicon atoms in experimental particles coincides with the simulation results with silicon

• and residence time in the liquid phase) in the formation, structure, and morphology of nanoparticles remains unclear. In [17], the simulation of the formation of the Si/Au core–shell nanoparticles obtained from two liquid drops of gold and silicon was presented. Additionally, the authors, using the

• precipitation of the powder. The composite nanoparticle vapour, passing into the chamber (9) through the pipe (8), is deposited on the filter (10). Simulation Technique For the simulations, we used the molecular dynamics method, in which the matter is considered at the atomic level without explicitly taking

Label-free highly sensitive probe detection with novel hierarchical SERS substrates fabricated by nanoindentation and chemical reaction methods

• Jingran Zhang,
• Tianqi Jia,
• Yongda Yan,
• Li Wang,
• Peng Miao,
• Yimin Han,
• Xinming Zhang,
• Guangfeng Shi,
• Yanquan Geng,
• Zhankun Weng,
• Daniel Laipple and
• Zuobin Wang

Beilstein J. Nanotechnol. 2019, 10, 2483–2496, doi:10.3762/bjnano.10.239

• of the Cu substrate. The simulation model corresponds to the SEM topography of the indentation structures fabricated by different feeds in the AgNO3 solution after 5 minutes as shown in Figure 1d,e. The Ag nanoparticles are formed on the pile-ups of the indentation structures and the adjacent

• nanoparticles with a radius of 100 nm are contacted with each other, which corresponds well to the simulation model. The simulation results in this section are consistent with the Raman intensities of the R6G molecules detected on the different triangular cavities in the experiment as shown in Figure 6b. As

Abrupt elastic-to-plastic transition in pentagonal nanowires under bending

• Sergei Vlassov,
• Magnus Mets,
• Boris Polyakov,
• Jianjun Bian,
• Leonid Dorogin and
• Vahur Zadin

Beilstein J. Nanotechnol. 2019, 10, 2468–2476, doi:10.3762/bjnano.10.237

• are described by the widely used embedded atom method (EAM), and a potential for Ag is utilized here [36]. Due to the limitation of computational resources, the size of the nanowire in simulation is much smaller than that in the experiments. Figure 2a shows the atomic configuration of the penta

• -twinned NW in the present simulation. The simulated model is ≈60.0 nm in length and ≈14.2 nm in diameter. The total number of Ag atoms is ≈0.474 million. Figure 1b shows the initial five-fold internal twin structures. In the simulation, free boundary conditions are imposed in all directions. The time

• surface necking remains (Figure 8iv). In order to confirm if the deformation is rate dependent, we also performed a quasi-static simulation. The results are shown in Figure S2 in Supporting Information File 1. The deformation of the NW was similar to that in the main result and is rate-independent. The

Multiple Fano resonances with flexible tunablity based on symmetry-breaking resonators

• Xiao bin Ren,
• Kun Ren,
• Ying Zhang,
• Cheng guo Ming and
• Qun Han

Beilstein J. Nanotechnol. 2019, 10, 2459–2467, doi:10.3762/bjnano.10.236

• corresponding resonance wavelength will become longer. The simulation shows that the Fano peak has a red-shift, which is consistent with the analysis. Figure 3b shows the evolution of transmission as a function of the outer radius R. The inset shows the resonance wavelength λ0 as a function of R. With the

Mobility of charge carriers in self-assembled monolayers

• Zhihua Fu,
• Tatjana Ladnorg,
• Hartmut Gliemann,
• Alexander Welle,
• Asif Bashir,
• Michael Rohwerder,
• Qiang Zhang,
• Björn Schüpbach,
• Andreas Terfort and
• Christof Wöll

Beilstein J. Nanotechnol. 2019, 10, 2449–2458, doi:10.3762/bjnano.10.235

• conductivity within self-assembled monolayers was further corroborated by Bashir et al. through the application of molecular dynamics simulation where the charge transport was taken explicitly into account [29]. The theoretical study on the optimized model of HBC by using the Ehrenfest (mean field) approach

• demonstrated that the molecular packing of the monomers within the SAM is beneficial to the intermolecular electronic coupling and further promote charge carrier mobility. In accordance with the simulation, the experimental analysis of the apparent height of the islands as a function of island diameter in the

• Figure 1). This expression is not strictly correct, but numerical simulation reveals a deviation of less than 1% [29]. In the following we assume a 1D transport of charges along the (112) direction, because from the packing of the PAT-molecules (see Figure 3 and Figure 1g), we expect good π–π-overlap

Deterministic placement of ultra-bright near-infrared color centers in arrays of silicon carbide micropillars

• Stefania Castelletto,
• Abdul Salam Al Atem,
• Faraz Ahmed Inam,
• Hans Jürgen von Bardeleben,
• Sophie Hameau,
• Ahmed Fahad Almutairi,
• Gérard Guillot,
• Shin-ichiro Sato,
• Alberto Boretti and
• Jean Marie Bluet

Beilstein J. Nanotechnol. 2019, 10, 2383–2395, doi:10.3762/bjnano.10.229

• 900 nm, which is reduced to 20 because of the broad emission of the center and average values of CE = 31 and τbulk/τpillar = 0.92. The experimental values vary from pillar to pillar with FE = 3–20 and τbulk/τpillar = 0.77–0.92. The discrepancy between the experimental results and the simulation

• ) Optical microscopy and SEM images of various steps highlighted in the top row. (i) Proton irradiation SRIM simulation, with H+ stopping line (Rp); (ii) schematics of the vacancy locations in the material. (iii) SEM image of a single pillar. (a–c) Room-temperature PL spectra of the pillars and the gap area

• in the pillar (for the longest pillar lifetime measured), τbulk/τpillar, is 0.77. Finite-element method simulation for a pillar of 4.3 µm height and a dipole orientation 8° off the c-axis. Two geometries of the pillars are considered, cylindrical (circles) and conical (triangles). (a) Radiation

Design of a nanostructured mucoadhesive system containing curcumin for buccal application: from physicochemical to biological aspects

• Sabrina Barbosa de Souza Ferreira,
• Gustavo Braga,
• Évelin Lemos Oliveira,
• Jéssica Bassi da Silva,
• Hélen Cássia Rosseto,
• Lidiane Vizioli de Castro Hoshino,
• Mauro Luciano Baesso,
• Wilker Caetano,
• Craig Murdoch,
• Helen Elizabeth Colley and
• Marcos Luciano Bruschi

Beilstein J. Nanotechnol. 2019, 10, 2304–2328, doi:10.3762/bjnano.10.222

• evaporator. Therefore, the incorporation kinetic profile was carried out at 25 and 37 °C, for simulation of the temperature of CUR incorporation by the second and the first preparation method, respectively. Furthermore, the analysis at 37 °C results in the condition where P407 micelles are well-structured

Dynamics of superparamagnetic nanoparticles in viscous liquids in rotating magnetic fields

• Nikolai A. Usov,
• Ruslan A. Rytov and
• Vasiliy A. Bautin

Beilstein J. Nanotechnol. 2019, 10, 2294–2303, doi:10.3762/bjnano.10.221

• SAR values of the order of 400–500 W/g can be obtained in a rotating magnetic field with a frequency f = 400 kHz and a moderate magnetic field amplitude H0 = 100 Oe. Keywords: magnetic hyperthermia; magnetic nanoparticles; numerical simulation; rotating magnetic field; specific absorption rate

• magnetic hyperthermia. As Figure 7b shows, in this case SAR values of about 400–600 W/g can be obtained over a wide range of nanoparticle diameters, D = 20–30 nm. Conclusion In this paper the dynamics of superparamagnetic nanoparticles in a viscous fluid in RMFs is studied using both numerical simulation

• in magneto-dynamics (MD) approximation are shown in slide 2. Numerical simulation results for the dynamics of vectors α and n in different modes are given in slides 3–5. The dynamics of vectors α and n for modes 1, 2, and 3 are shown in slides 3, 4, and 5, respectively. Supporting Information File

Four self-made free surface electrospinning devices for high-throughput preparation of high-quality nanofibers

• Yue Fang and
• Lan Xu

Beilstein J. Nanotechnol. 2019, 10, 2261–2274, doi:10.3762/bjnano.10.218

• . Simulation of electric field The distribution of the electric field between the solution reservoir and the collector in the four different self-made FSE devices was simulated using the Maxwell 3D software. The simulations were carried out using the following experimentally realized parameters: the copper

• -value. The quality of the nanofibers prepared by the MBE, MFSE, OSFSE and SSFSE methods was compared to each other, and it could be found that the quality of the nanofibers obtained by the SSFSE approch was highest, in line with the results of the electric field simulation. Yield of PAN nanofibers

• devices, designed to obtain high-quality PAN nanofibers in large quantities. Using the Maxwell 3D software, the spinning mechanisms of the four FSE devices were studied by simulation of the electric field distribution, which is very import in the FSE process. The simulation results showed that the

Design and facile synthesis of defect-rich C-MoS₂/rGO nanosheets for enhanced lithium–sulfur battery performance

• Chengxiang Tian,
• Juwei Wu,
• Zheng Ma,
• Bo Li,
• Pengcheng Li,
• Xiaotao Zu and
• Xia Xiang

Beilstein J. Nanotechnol. 2019, 10, 2251–2260, doi:10.3762/bjnano.10.217

• catalyzing the formation of sulfur species [21][22], indicating a potential application for Li–S batteries. Previous simulation results show that the binding energy of the edge active sites of defect-rich MoS2 and Li2S is much greater than the binding energy of the base plane, which is very helpful for the

Nontoxic pyrite iron sulfide nanocrystals as second electron acceptor in PTB7:PC₇₁BM-based organic photovoltaic cells

• Olivia Amargós-Reyes,
• José-Luis Maldonado,
• Omar Martínez-Alvarez,
• María-Elena Nicho,
• José Santos-Cruz,
• Juan Nicasio-Collazo,
• Irving Caballero-Quintana and
• Concepción Arenas-Arrocena

Beilstein J. Nanotechnol. 2019, 10, 2238–2250, doi:10.3762/bjnano.10.216

• simulation are derived from the experimental data (Figure 8c). More precisely, Rs is related to the overall resistance of the device influencing the Jsc value. Rrec is associated with the charge carrier recombination processes in the device. In general, higher Rrec values are better for the devices [60]. C

Liquid crystal tunable claddings for polymer integrated optical waveguides

• José M. Otón,
• Manuel Caño-García,
• Fernando Gordo,
• Eva Otón,
• Morten A. Geday and
• Xabier Quintana

Beilstein J. Nanotechnol. 2019, 10, 2163–2170, doi:10.3762/bjnano.10.209

• simulation example of a directional coupler with an LC tunable cladding is shown in Figure 2. The dimensions and refractive indices, shown in the inset, have been chosen as typical values for organic PWGs and LCs. The curves show the effect of varying the LC effective refractive index from 1.50 to 1.58 in a

• of which can be modified by external control, or an optical switch, such as those shown by the arrows, in which all the power is transferred to either output. A practical realization of the above scheme is shown in Figure 3. The dimensions and refractive indices are similar to those in the simulation

Nitrogen-vacancy centers in diamond for nanoscale magnetic resonance imaging applications

• Alberto Boretti,
• Lorenzo Rosa,
• Jonathan Blackledge and
• Stefania Castelletto

Beilstein J. Nanotechnol. 2019, 10, 2128–2151, doi:10.3762/bjnano.10.207

Improvement of the thermoelectric properties of a MoO₃ monolayer through oxygen vacancies

• Wenwen Zheng,
• Wei Cao,
• Ziyu Wang,
• Huixiong Deng,
• Jing Shi and
• Rui Xiong

Beilstein J. Nanotechnol. 2019, 10, 2031–2038, doi:10.3762/bjnano.10.199

• -principles calculations. The calculations of the electrical properties of the MoO3 monolayer are performed using density functional theory (DFT) as implemented in the Vienna ab initio simulation package (VASP) code [18][19]. We utilize the generalized gradient approximation (GGA) of the Perdew–Burke

First principles modeling of pure black phosphorus devices under pressure

• Ximing Rong,
• Zhizhou Yu,
• Zewen Wu,
• Junjun Li,
• Bin Wang and
• Yin Wang

Beilstein J. Nanotechnol. 2019, 10, 1943–1951, doi:10.3762/bjnano.10.190

• investigate the quantum transport of pure BP devices within the framework of combination of non-equilibrium Green’s function (NEGF) and density functional theory (DFT) [33][34]. The manuscript is organized as follows: In section “Simulation Details”, we show the pure zigzag and armchair BP nanodevices and

• obtained from the classical WKB approximation is provided. Finally, a conclusion of this manuscript is given. Simulation Details Figure 1a shows a schematic drawing of the proposed BP nanodevices, and Figure 1b and Figure 1c show the atomic structures of the two different pure BP nanodevices, in which

Long-term entrapment and temperature-controlled-release of SF₆ gas in metal–organic frameworks (MOFs)

• Hana Bunzen,
• Andreas Kalytta-Mewes,
• Leo van Wüllen and
• Dirk Volkmer

Beilstein J. Nanotechnol. 2019, 10, 1851–1859, doi:10.3762/bjnano.10.180

• simulations Theoretical calculations were performed in order to determine the activation energy parameters from atomistic simulation data. Briefly, the approach previously described for scanning the minimum energy path of xenon atoms crossing the small pore in MFU-4 [13] was adapted and further refined in

• parameters were held constant. All other atom positions were allowed to relax freely during the simulation. An example input file is provided as part of the Supporting Information File 1. The change of the total energy of all 200 configurations sampled during the linear transition of SF6 through the unit

• the fact that all calculated values formally correspond to a temperature of zero Kelvin. In the future, metadynamic MD simulation studies might be performed, which should take into account both the effects of different gas loading conditions as well as temperature-dependent lattice vibrations and

Giant magnetoresistance ratio in a current-perpendicular-to-plane spin valve based on an inverse Heusler alloy Ti₂NiAl

• Yu Feng,
• Zhou Cui,
• Bo Wu,
• Jianwei Li,
• Hongkuan Yuan and
• Hong Chen

Beilstein J. Nanotechnol. 2019, 10, 1658–1665, doi:10.3762/bjnano.10.161

• -polarized Ti2NiAl bulk and high spin polarization at the interface of the device. Therefore, Ti2NiAl/Ag/Ti2NiAl CPP-SV has great application potential in spintronic devices. Simulation Details The Ti2NiAl/Ag/Ti2NiAl device with four different atomic terminated interfaces was geometrically optimized by

• utilizing a density functional theory (DFT)-based Vienna ab-initio simulation package (VASP) [31][32]. Ti (3d24s2), Ni (3d84s2), Al (3s23p1) and Ag (4d105s1) were chosen to be the valence electron configurations. The exchange-correlation interaction is described by the Perdew–Burke–Ernzerhof (PBE

Graphynes: an alternative lightweight solution for shock protection

• Kang Xia,
• Haifei Zhan,
• Aimin Ji,
• Jianli Shao,
• Yuantong Gu and
• Zhiyong Li

Beilstein J. Nanotechnol. 2019, 10, 1588–1595, doi:10.3762/bjnano.10.154

• result from the fixed boundary conditions [29]. The total energy loss of the projectile after perforation is taken as the penetration energy (Ep), which is about 1329 eV. According to a previous work, a graphene nanosheet (with a similar simulation setting) shows a penetration energy of around 2118 eV

• variation of its morphology. In this regard, we apply the same simulation settings to other types of GY (with an impact velocity of 2 km/s), namely β-, γ- and 6612-GY. We found that β- and 6612-GY show smaller penetration energy values than α-GY (ca. 1200 eV and ca. 1066 eV, respectively), and γ-GY exhibits

• to be transferred at a faster rate, thus, a better energy dissipation or delocalization is expected during impact. In this regard, we track the location of the highest stress during the simulation and estimate the elastic stress wave velocity (perpendicular to the fixed boundaries). As listed in

Growth of lithium hydride thin films from solutions: Towards solution atomic layer deposition of lithiated films

• Ivan Kundrata,
• Karol Fröhlich,
• Lubomír Vančo,
• Matej Mičušík and
• Julien Bachmann

Beilstein J. Nanotechnol. 2019, 10, 1443–1451, doi:10.3762/bjnano.10.142

• resonating in a fluid. The standard approximations for gases do not apply, and since both the surface and the fluid repeatedly changed, a more complex simulation would be necessary to obtain all the parameters necessary for converting frequency to mass [21][22]. Therefore the frequency change is shown

Direct observation of oxygen-vacancy formation and structural changes in Bi₂WO₆ nanoflakes induced by electron irradiation

• Hong-long Shi,
• Bin Zou,
• Zi-an Li,
• Min-ting Luo and
• Wen-zhong Wang

Beilstein J. Nanotechnol. 2019, 10, 1434–1442, doi:10.3762/bjnano.10.141

• the pattern indexing based on the symmetry of Figure 4c1. The electrostatic site potentials of Bi2WO6 calculated via the Fourier method. Supporting Information Supporting Information File 248: Thickness determination via HRTEM simulation. Acknowledgements We thank Guling Zhang for useful discussions

Nanoscale spatial mapping of mechanical properties through dynamic atomic force microscopy

• Zahra Abooalizadeh,
• Leszek Josef Sudak and
• Philip Egberts

Beilstein J. Nanotechnol. 2019, 10, 1332–1347, doi:10.3762/bjnano.10.132

• the step edge. Thus, the measured properties are a result of contaminant-free step edges. In another study [24], the width of the uncovered step edge of the HOPG surface was evaluated in both experiment and simulation. In this study, both results were compared with the topography at the step predicted

• by simple rigid-body geometry. Comparison between the simulation results and the rigid body model suggested that increased elastic deformation of the step as the tip scanned over the step edge resulted in the increased step width observed in the simulations compared to that predicted by the rigid

• body model. The study showed that the topography of the uncovered atomic steps can be correlated to tip size and that this correlation is affected by the deformation of the atomic steps. The origin of the difference between the simulation and experimental observations in this case was a result of the

Fabrication of phase masks from amorphous carbon thin films for electron-beam shaping

• Lukas Grünewald,
• Dagmar Gerthsen and
• Simon Hettler

Beilstein J. Nanotechnol. 2019, 10, 1290–1302, doi:10.3762/bjnano.10.128

• regime, the simulated images were calculated by Fourier transformation of an electron wave that acquires a phase shift according to an ideal sinusoidal or saw-tooth shaped phase mask. Critical simulation parameters were taken from the experiment. For example, the focal length for the C2 lens was

• calculated from the spacing of the diffracted beams and the amplitude and offset thickness were taken from the TEM images (Figure 5c,d), respectively. The sinusoidal-shaped pattern shows good agreement with the simulation (Figure 8b), whereas a larger deviation is observable for the saw-tooth pattern (Figure

• = −2, l = −1 and l = 2. These discrepancies can be attributed to the noticeable deviation from the ideal saw-tooth thickness pattern and the simple simulation model used (see also Supporting Information File 4, Figure S2). In Figure 8d the azimuthally averaged experimental intensities of the diffracted