Rational design of block copolymer self-assemblies in photodynamic therapy

• Maxime Demazeau,
• Laure Gibot,
• Anne-Françoise Mingotaud,
• Patricia Vicendo,
• Clément Roux and
• Barbara Lonetti

Beilstein J. Nanotechnol. 2020, 11, 180–212, doi:10.3762/bjnano.11.15

• efficiency using elongated vectors compared to spherical ones [137][138][139]. Simulations [139][140][141] showed that from a thermodynamic standpoint it is always more favorable to encapsulate spherocylindrical particles instead of spheres with the same radius and that endocytosis of spherocylinders occurs

Nonclassical dynamic modeling of nano/microparticles during nanomanipulation processes

• Moharam Habibnejad Korayem,
• Ali Asghar Farid and
• Rouzbeh Nouhi Hefzabad

Beilstein J. Nanotechnol. 2020, 11, 147–166, doi:10.3762/bjnano.11.13

• of nanoparticles. To model this process, previous studies employed classical continuum mechanics and molecular dynamics simulations which had certain limitations; the former does not consider size effects at the nanoscale while the latter is time consuming and faces computational restrictions. To

• . They used the single-walled carbon nanotubes as a probe and performed a series of simulations for studying the effects of various conditions on the success of the nanomanipulation process. They also studied two different strategies for protein manipulation [23]. In another study, using molecular

• potential energy of the beam is more than the adhesion energy the beam tends to retain its straight position [8]. Comparison of the results with other studies Since the validity of the method is mainly dependent on force simulations, the comparison of simulations of critical forces and times with other

Internalization mechanisms of cell-penetrating peptides

• Ivana Ruseska and
• Andreas Zimmer

Beilstein J. Nanotechnol. 2020, 11, 101–123, doi:10.3762/bjnano.11.10

• peptides to directly cross the cellular membranes involves the formation of pores. A theoretical model using molecular dynamics simulations was proposed for the translocation of the TAT peptide, which explains the relevance of peptide–phosphate interaction during the pore formation [47]. This theoretical

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

• the geometry from faceted to more rounded shapes were observed with increasing annealing temperature. Kinetic Monte Carlo simulations indicate that the NPs become rounded due to the minimization of the surface area and the transition to lower energy surface types {111} and {100}. The NPs were

• ]. Due to their inert state, geometrical diversity and convenient synthesis, Au NPs are an attractive model system for nanotribological manipulation experiments [5][6][7][8][9][10][11][12] and simulations [13]. Additional flexibility is provided by the ability to tune the properties of the NPs by varying

• Simulations of the NP rounding were carried out using the kinetic Monte Carlo (KMC) code Kimocs [21], which is specifically designed for metal surfaces. The parameters for Au, developed by Vigonski et al. [17], use the tethering method for stabilization [22]. Initially cubic NPs of two sizes with side lengths

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

• microstructure, it can be divided into streamwise grooves and transverse grooves. With the development of numerical simulations and experimental techniques, the influence of microstructures on turbulent flow characteristics can be investigated accurately. Its drag reduction mechanism is owed to the two aspects

• measured average pressure difference was compared to the result of numerical simulations at the same flow rate. Figure 9 shows the comparison of the simulated and experimental results, and the maximum relative error was less than 2.0%, which was deemed acceptable. Therefore, it could be concluded from the

• %, which was lower than the maximum DRR of 3.84% obtained in the numerical simulations. Meanwhile, the experimental Reynolds number range associated with a drag reduction effect was smaller than that obtained in the numerical simulation (Table 4). The different results may have been caused by specimen

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

• the bright mode, and each of the three resonators (cavity1, cavity2, cavity3) can generate the different dark modes. To further reveal the resonance properties, like assembling as building blocks, we performed a series of numerical simulations to discuss the mechanism of our design. Firstly, a simple

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

• 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

• structure beginning to separate and forming a Janus-like nanoclusters. The results of the experiments and the computer simulations allow for the conclusion that the internal structure of the composite cluster depend on the type of initial objects, silicon concentration in the alloy and cooling rate

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

• -bending configuration in a similar manner as described in [33][34]. The NWs were bent in-plane with a substrate by an atomic force microscope (AFM) probe (ATEC−CONT cantilevers, Nanosensor, Neuchatel, Switzerland, C = 0.2 N·m−1) attached to a micromanipulator (MM3AEM, Kleindiek, Germany). FEM simulations

• : The cantilevered beam bending experiments were simulated using the finite element method (FEM) with COMSOL Multiphysics 5.2 solid mechanics module. For this the linear elastic material model from COMSOL was chosen. The simulations were based on a recently developed segmented pentagonal NW model [29

• mesh used in these simulations is described in previous work [29]. The yield strength values were obtained from the FEM NW model by fitting its profile to the experimentally bent profiles of Ag or Au NWs at the critical bending angle, before the abrupt transition to plastic deformation. MD simulations

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

• , we have Tmax = 1. Results and Discussion Numerical simulations were performed by using COMSOL Multiphysics. The width of the waveguide is W0 = 50 nm, the gap between waveguide and resonator is g = 10 nm. The outer and inner radius of ring are R = 155 nm and r = 55 nm, respectively. The deviation

Self-assembly of a terbium(III) 1D coordination polymer on mica

• Quentin Evrard,
• Giuseppe Cucinotta,
• Felix Houard,
• Guillaume Calvez,
• Yan Suffren,
• Carole Daiguebonne,
• Olivier Guillou,
• Andrea Caneschi,
• Matteo Mannini and
• Kevin Bernot

Beilstein J. Nanotechnol. 2019, 10, 2440–2448, doi:10.3762/bjnano.10.234

• water condensation [39]. Indeed, it has been demonstrated that epitaxial adsorption of water on the hexagonal lattice of mica [40] is observed above 45% of relative humidity [41][42]. These findings were confirmed by theoretical simulations [43]. Accordingly, this is a favorable thermodynamic

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

• element method simulations. Our study provides the pathway for device design and fabrication with an integrated ultra-bright ensemble of VSi and NCVSi for in vivo imaging and sensing in the infrared. Keywords: color centers; micropillars; proton irradiation; quantum sensing; silicon carbide; vacancy

• simulations of the nitrogen vacancy, NCVSi(−) (NV), defect in SiC have been recently performed in [35][36][37][38], resulting in ZPLs at 1242, 1241, 1223 and 1180 nm [38]. This emission is very promising as it is further into the infrared compared to the divacancies. The association of ZPL lines with NV

• results, we also studied the spontaneous emission of the VSi dipole in cylindrical SiC pillars of varying radii from 160 to 600 nm. Based on these simulations, we calculated the Purcell enhancement, the collection efficiency (CE) enhancement, and the fluorescence enhancement relative to VSi emission in

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

• .10.221 Abstract The dynamics of magnetic nanoparticles in a viscous liquid in a rotating magnetic field has been studied by means of numerical simulations and analytical calculations. In the magneto-dynamics approximation three different modes of motion of the unit magnetization vector and particle

• , especially in the region of relatively large nanoparticle diameters. Results and Discussion The results of numerical simulations presented in Figure 4 and Figure 5 show that with an optimal choice of the particle diameters sufficiently large SAR values, of the order of 400–500 W/g can be obtained in RMFs at

• amplitudes used in the experiments [41][43]. Indeed, in [43] the SAR values of the assembly in RMFs were measured in a fairly wide frequency range, from 100 to 800 kHz. However, the RMF amplitudes were only 1 or 2 kA/m, that is, it did not exceed 25 Oe. As our numerical simulations show, it is impossible to

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

• nanofibers were experimentally investigated. The experimental data agree well with the results of the simulations and show that all four FSE devices can be used to prepare large quantities of high-quality nanofibers. A comparison of the spinning mechanisms of these four FSE devices illustrates that the SSFSE

• its surface tension. The effects of the MBE, MFSE, OSFSE and SSFSE device design on the morphology and the yield of the produced nanofibers were experimentally investigated. The differences between them were explained based on simulations of the electric field distribution using the Maxwell 3D

• . 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

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

• measurements provide information about the different factors limiting solar cell efficiency: charge storage, carrier lifetimes, recombination and resistivity [60]. Figure 8 shows the IS measurements (Nyquist plot) and the corresponding simulations (with the equivalent circuit model presented in Figure 8c) of

• noncontact mode. Impedance spectroscopy measurements (filled color squares) and simulations (black lines) of a) PTB7:PC71BM and b) PTB7:PC71BM:FeS2 with 0.5 wt % of FeS2; c) equivalent circuit used for the IS simulations; d) Rrec values vs bias voltage of PTB7:PC71BM (blue) and PTB7:PC71BM:FeS2 (with 0.5 wt

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

• crystals can be used as active claddings in waveguides having a relatively low core refractive index. Simulations predict working ranges in which waveguides can be tuned to produce several devices, such as variable couplers and optical switches. Some of these devices have been implemented in polymer

• developed by the authors using MatLab-R2018b along with a number of MatLab scripts from the WGModes package [17] from the University of Maryland [18]. COMSOL simulations of light propagation in a directional coupler and two MMIs, all having rectangular cross sections. The red dots show the distribution of

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

• obtaining the 3D maps of the magnetic field in the sample from the magnetic field images, Monte Carlo simulations of the nuclear spin T2 decoherence was performed in lattices of representative cells. This was done to connect micrometer-scale magnetic field measurements to the MRI contrast. The predicted

Improved adsorption and degradation performance by S-doping of (001)-TiO₂

• Xiao-Yu Sun,
• Xian Zhang,
• Xiao Sun,
• Ni-Xian Qian,
• Min Wang and
• Yong-Qing Ma

Beilstein J. Nanotechnol. 2019, 10, 2116–2127, doi:10.3762/bjnano.10.206

• and B-doped (001)-TiO2 via a solvothermal method in order to improve the visible-light photocatalytic activity [15]. Cao et al. used first-principles simulations to study the electronic and optical properties of (001)-TiO2 and MoS2 composites. Their results suggested that the effective

Pulsed laser synthesis of highly active Ag–Rh and Ag–Pt antenna–reactor-type plasmonic catalysts

• Kenneth A. Kane and
• Massimo F. Bertino

Beilstein J. Nanotechnol. 2019, 10, 1958–1963, doi:10.3762/bjnano.10.192

• plasmon decay for monometallic Ag. However, after Pt deposition the primary pathway for plasmon decay changed to absorption, indicating the thin Pt layer provided an alternate pathway for the dissipation of energy. Combined with electrodynamic simulations of spatial distributions of LSPR energy

Oblique angle deposition of nickel thin films by high-power impulse magnetron sputtering

• Hamidreza Hajihoseini,
• Movaffaq Kateb,
• Snorri Þorgeir Ingvarsson and
• Jon Tomas Gudmundsson

Beilstein J. Nanotechnol. 2019, 10, 1914–1921, doi:10.3762/bjnano.10.186

• show a well-defined inclined growth, although some grains are elongated toward the incoming flux. The angle between columnar grains and substrate normal (β) is different and generally smaller than the angle between the substrate normal and the target (α). Both experimental results [38] and simulations

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

• included powder X-ray diffraction measurements, thermogravimetric analysis, Fourier-transform infrared spectroscopy, scanning electron microscopy, 19F nuclear magnetic resonance spectroscopy and computational simulations. In addition, the possibility to release the gas guest by applying elevated

• of a guest released from a porous material. The determined value of the activation energy was further compared to the results obtained from computational simulations (see the dedicated section later in the text). To qualify the guest, we used FTIR spectroscopy (Figure 2 and Figure S5 in Supporting

• 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

Stationary beam full-field transmission helium ion microscopy using sub-50 keV He⁺: Projected images and intensity patterns

• Michael Mousley,
• Santhana Eswara,
• Olivier De Castro,
• Olivier Bouton,
• Nico Klingner,
• Christoph T. Koch,
• Gregor Hlawacek and
• Tom Wirtz

Beilstein J. Nanotechnol. 2019, 10, 1648–1657, doi:10.3762/bjnano.10.160

• The THIM instrument shown schematically in Figure 1 was used to acquire the THIM images of BN nanoparticles adhered to a TEM grid as shown in Figure 2. A video was recorded while varying the Lens 2 voltage (which sets the ion beam focal point) from approximately 5 kV to 9 kV. Simulations with SIMION

• deflection. It will be a combination of the charging rate, focal plane position and natural charge fluctuations that determines the spot positions observed at each Lens 2 voltage. Future work on understanding these patterns could include simulations of predicted intensity from more basic systems such as

• individual insulating spherical particles on a metal grid. Simulations would allow easier control of the structure of the particle compared to experiments and could yield useful insights related to the role of sample morphology on the intensity redistribution. While the spot patterns observed in this work

Subsurface imaging of flexible circuits via contact resonance atomic force microscopy

• Wenting Wang,
• Chengfu Ma,
• Yuhang Chen,
• Lei Zheng,
• Huarong Liu and
• Jiaru Chu

Beilstein J. Nanotechnol. 2019, 10, 1636–1647, doi:10.3762/bjnano.10.159

• sample properties was systematically investigated by combining experimental results with theoretical analysis from finite element simulations. The results show that imaging with a softer cantilever and a lower eigenmode will improve the subsurface contrast. The experimental results and theoretical

• the same as that in the analytical calculations. Since the model is axisymmetric, we used the two-dimensional FEA simulations for simplicity. The width of the sample was set to 2 µm and the thickness of the silicon substrate was 10 µm. Mesh refinement was applied near the tip–sample contact area. The

• images at the applied force of 132, 303, 360, 589, and 646 nN, respectively, using the PPP-FM cantilever. (f) The obtained contact stiffness contrast as a function of normal force from the experiments, theoretical calculations and FEA simulations. Influence of cantilever stiffness on CR-AFM subsurface

Effects of surface charge and boundary slip on time-periodic pressure-driven flow and electrokinetic energy conversion in a nanotube

• Mandula Buren,
• Yongjun Jian,
• Yingchun Zhao,
• Long Chang and
• Quansheng Liu

Beilstein J. Nanotechnol. 2019, 10, 1628–1635, doi:10.3762/bjnano.10.158

• independent of the surface charge. However, recent theoretical and experimental results have shown that the surface charge affects the slip length. Joly et al. [18] used molecular dynamics simulations to find the relationship between slip length and surface charge density. The reason is that there exists an

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

• performance as well as the number of broken bonds. Results and Discussion The fracture behavior and mechanical performance of GYs, including α-, β-, γ- and 6612-GY under supersonic-velocity impact were assessed through a series of large-scale MD simulations performed using the open-source package LAMMPS [30

• linkages tends to have a lower number of breaking bonds, which means the presence of acetylenic linkages makes the material less brittle. Additionally, we conducted additional simulations by varying the time step from 0.1 to 0.5 fs from which the same results are obtained (see Section S5 of Supporting

• higher elastic wave propagation velocity, it tends to transfer momentum at a faster rate. Thus, a better energy dissipation or delocalization is expected during impact. According to the simulations under impact velocity values from 1 to 6 km/s, it is observed that a higher impact velocity will induce

Materials nanoarchitectonics at two-dimensional liquid interfaces

• Katsuhiko Ariga,
• Michio Matsumoto,
• Taizo Mori and
• Lok Kumar Shrestha

Beilstein J. Nanotechnol. 2019, 10, 1559–1587, doi:10.3762/bjnano.10.153

• . Interestingly, sufficiently high binding constants were confirmed even when the hydrogen bonding sites were exposed to the high-dielectric medium at the very vicinity of the low-dielectric medium. These simulations hint at the mechanism of enhanced molecular recognition at these interfaces. The non-polar phase