A novel dry-blending method to reduce the coefficient of thermal expansion of polymer templates for OTFT electrodes

• Xiangdong Ye,
• Bo Tian,
• Yuxuan Guo,
• Fan Fan and
• Anjiang Cai

Beilstein J. Nanotechnol. 2020, 11, 671–677, doi:10.3762/bjnano.11.53

• the influence of fullerene (C60) on the CTE of Araldite LY 5052/Aradur HY 5052 cross-linked epoxy resin by molecular dynamics simulations. The CTE was minimized by adding a maximum of 15.9 wt % fullerene to the LY/HY/C60 epoxy system. Liu et al. [14] selected MCM-41 mesoporous silica nanoparticles

Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions

• Robert Kozioł,
• Marcin Łapiński,
• Paweł Syty,
• Damian Koszelow,
• Wojciech Sadowski,
• Józef E. Sienkiewicz and
• Barbara Kościelska

Beilstein J. Nanotechnol. 2020, 11, 494–507, doi:10.3762/bjnano.11.40

• the nanostructures are calculated by finite-difference time-domain (FDTD) simulations. For calculations a novel approach based on modelling the whole sample with a realistic shape of the nanoparticles, instead of full spheres, was used. This led to a very good agreement with the experiment. Keywords

• shapes. Here, for the first time, a realistic shape of the nanoparticles (according to the TEM images) has been taken into account in the FDTD simulations, instead of modelling them straightforwardly as spheres. Probably the most common example in which the amplification of the local electromagnetic

• ), instead as full spheres, is a novel approach in the present simulations. It is expected, that this procedure should lead to a better agreement with the experiment. The grid size for the computations was set to 4 nm (limited by the available computer memory). The dielectric function of silver and silicon

Current measurements in the intermittent-contact mode of atomic force microscopy using the Fourier method: a feasibility analysis

• Berkin Uluutku and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2020, 11, 453–465, doi:10.3762/bjnano.11.37

• contact-mode imaging. To explore its feasibility, we derive the analytical form of the tip–sample current that would be obtained for attractive (noncontact) and repulsive (intermittent-contact) dynamic AFM characterization, and compare it with results obtained from numerical simulations. Although

• torsional oscillations in a way that reduced cross-contamination of the signals used to reconstruct the tip–sample force. We have also reported numerical simulations of this method, providing analysis software that enables estimations of the accuracy of the method under different conditions [29]. Fourier

• the tunnelling current was neglected. In all cases we obtained good agreement between the analytical expressions derived and the numerical simulations conducted, which suggests that a Fourier-based reconstruction of the current may be feasible. Nevertheless, it is important to point out anticipated

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• structures and MoS2 monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row

Interactions at the cell membrane and pathways of internalization of nano-sized materials for nanomedicine

• Valentina Francia,
• Daphne Montizaan and
• Anna Salvati

Beilstein J. Nanotechnol. 2020, 11, 338–353, doi:10.3762/bjnano.11.25

• interactions is shape. Simulations indicated that based on the energy required for membrane bending, the uptake would be the highest for spheres followed by cubes, then rods, and lastly discs [144]. Nevertheless, a recent in vitro study using gold particles, showed that the number of internalized particles was

• level [109][110]. Simulations showed a higher energy barrier for the internalization of soft and easily deformable nanoparticles than for that of rigid particles [151][152]. However, nanoparticle–cell interactions cannot be described solely by the energy barrier required to bend the lipid membrane

• Section 2.1. Recently, computer simulations and in vitro studies of nanoparticle–membrane interactions have shown that the surface of nanomaterials can in itself induce several changes at the plasma membrane, by determining sol–gel transitions in the lipid bilayer and impairing lipid lateral diffusion

Implementation of data-cube pump–probe KPFM on organic solar cells

• Benjamin Grévin,
• Olivier Bardagot and
• Renaud Demadrille

Beilstein J. Nanotechnol. 2020, 11, 323–337, doi:10.3762/bjnano.11.24

• the photocharging time is not negligible compared to the light pulse duration. In this case, numerical simulations are necessary to properly analyze the spectroscopic SP(fmod) curves [18]. When investigating organic donor–acceptor (D–A) blends, both capacitive effects and photocharging dynamics shall

Understanding nanoparticle flow with a new in vitro experimental and computational approach using hydrogel channels

• Armel Boutchuen,
• Dell Zimmerman,
• Abdollah Arabshahi,
• John Melnyczuk and
• Soubantika Palchoudhury

Beilstein J. Nanotechnol. 2020, 11, 296–309, doi:10.3762/bjnano.11.22

• different dimension scales of the NPs and the vascular network [18][19][20]. These simulations can essentially be categorized on the basis of details in the physics used to define and model the system [5]. Ab initio quantum mechanical simulations represent the highest level of detail, but are most

• applicable for modeling smaller NP systems or optimizing less detailed simulations due to their increased complexity and computational cost [17]. The coarse grained molecular dynamics simulations can characterize larger systems over time scales greater than 1 ms [21]. These slightly coarser models simulate a

• flow can be a powerful technique for continuum scale simulations of NP flow. The advantage of CFD in comparison to other computationally expensive techniques is the robustness and simplicity of the underlying physics [27][28][29]. CFD methods predict NP flow by solving the fundamental Navier–Stokes

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