Heterogeneous reactions in a HFCVD reactor: simulation using a 2D model

• Xochitl Aleyda Morán Martínez,
• José Alberto Luna López,
• Zaira Jocelyn Hernández Simón,
• Gabriel Omar Mendoza Conde,
• José Álvaro David Hernández de Luz and
• Godofredo García Salgado

Beilstein J. Nanotechnol. 2024, 15, 1627–1638, doi:10.3762/bjnano.15.128

• 14 sur, Edif. IC5 y IC6. Puebla, Pue., 72507 México 10.3762/bjnano.15.128 Abstract In this study, a simulation of the elementary chemical reactions during SiOx film growth in a hot filament chemical vapor deposition (HFCVD) reactor was carried out using a 2D model. For the 2D simulation, the

• continuity, momentum, heat, and diffusion equations were solved numerically by the software COMSOL Multiphysics based on the finite element method. The model allowed for the simulation of the key parameters of the HFCVD reactor. Also, a thermochemical study of the heterogeneous reaction between the

• precursors quartz and hydrogen was carried out. The obtained equilibrium constants (Keq) were related to the temperature profile in the deposition zone and used in the proposed simulation. The validation of the model was carried out by measuring the temperature experimentally, where the temperature range on

Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• unprecedented advancements in the design, characterization, and optimization of materials. By leveraging computational modelling and simulation, researchers can simulate and predict properties and behavior of materials with remarkable accuracy, explore a vast design space, and predict the properties and

• perform simulations more effectively [14]. The application of cloud computing to materials research include the use of materials data repositories (e.g., Materials Project [26] and NOMAD [27]), HPC clouds (including commercial providers), materials simulation platforms (Materials Cloud [28

• software packages has boosted the field of materials simulations. Advanced tools for the simulation of materials across a broad range of scales, such as Quantum ESPRESSO [33], LAMMPS [34], GROMACS [35], and OpenFOAM [36], implement complex simulation algorithms, making it easier for researchers to perform

Effect of radiation-induced vacancy saturation on the first-order phase transformation in nanoparticles: insights from a model

• Aram Shirinyan and
• Yuriy Bilogorodskyy

Beilstein J. Nanotechnol. 2024, 15, 1453–1472, doi:10.3762/bjnano.15.117

• simulations reveals that the critical irradiation dose for nanocrystallinity collapse varies among different simulation cells. Not only the size, but also the crystallographic orientation, shape of the grains, and structure of the grain boundaries have a strong impact on the stability of the nanocrystalline

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• converged 8 × 8 × 1 k-point mesh, and the electronic wave functions were expanded within a basis set of plane waves with a 600 eV cutoff energy. The unwanted interactions between the periodic images of 2D sheets have been mitigated by incorporating a generous vacuum space of 13 Å into our simulation cell

Lithium niobate on insulator: an emerging nanophotonic crystal for optimized light control

• Midhun Murali,
• Amit Banerjee and
• Tanmoy Basu

Beilstein J. Nanotechnol. 2024, 15, 1415–1426, doi:10.3762/bjnano.15.114

• electromagnetic simulation. The forbidden-frequency region indifferent from the bulk material has been observed around 1.55 µm. A high refractive index and non-linear optical and electro-optical properties enable LN to be used for more efficient manipulation of light. The highly reflective quarternary stack can

• were set as perfectly matched layers (PMLs) to absorb all secondary reflections and scatterings. The overall geometry can be seen in Figure S1 of Supporting Information File 1. COMSOL does the simulation by solving the Maxwell equation (or any PDEs) by finite elemental analysis (FEA) in which the

• constructed geometry/domains will be discretized into small elements (meshing) and solving the equations for each element. The accuracy of the simulation and the stability and convergence of solvers heavily depend on the mesh quality. The choice/refinement of mesh parameters (Figure S2 and Table S1 of

Interaction of graphene oxide with tannic acid: computational modeling and toxicity mitigation in C. elegans

• Romana Petry,
• James M. de Almeida,
• Francine Côa,
• Felipe Crasto de Lima,
• Diego Stéfani T. Martinez and
• Adalberto Fazzio

Beilstein J. Nanotechnol. 2024, 15, 1297–1311, doi:10.3762/bjnano.15.105

• is well known that in more diluted suspensions, nanomaterials tend to present better dispersibility, and it is expected that GO remains stable in EPA medium for a longer time. Computational simulation of GO–TA interactions To analyze the surface modification of GO by TA and gain insights into the

• configuration in water without TA. Figure 4a and Figure 4b show the charge density plot of the functions f+ and f− of GO before and after NPT MD simulation in an aqueous environment at 300 K. We observed an augmentation of sheet folding and the occurrence of broken bonds, which increased the reactivity of the

New design of operational MEMS bridges for measurements of properties of FEBID-based nanostructures

• Bartosz Pruchnik,
• Krzysztof Kwoka,
• Ewelina Gacka,
• Dominik Badura,
• Piotr Kunicki,
• Andrzej Sierakowski,
• Paweł Janus,
• Tomasz Piasecki and
• Teodor Gotszalk

Beilstein J. Nanotechnol. 2024, 15, 1273–1282, doi:10.3762/bjnano.15.103

• simulation was to recreate the strain state in an attempt to fully understand it and to find countermeasures for the resulting spacing in the RoI. The opMEMS were designed and modelled using the FEM software Comsol Multiphysics 6.1 (licence no. 17078442). In the simulation, opMEMS bridges were modelled using

• strain in the top layer of the structure [47]. In the FEM simulation, the presence of the gallium irradiated layer was accounted for by replacing the top 15 nm of the platinum layer with a material of lower thermal expansion coefficient. In addition, the simulation showed that introducing slits along the

• stress relief. For the more complex opMEMS, FEM simulation should be used to solve the design problems. The experiment we conducted proves that it is possible to eliminate structurally induced eigenstrains in the RoI. Successful modification was achieved using an iterative approach. Only a single ion

A low-kiloelectronvolt focused ion beam strategy for processing low-thermal-conductance materials with nanoampere currents

• Annalena Wolff,
• Nico Klingner,
• William Thompson,
• Yinghong Zhou,
• Jinying Lin and
• Yin Xiao

Beilstein J. Nanotechnol. 2024, 15, 1197–1207, doi:10.3762/bjnano.15.97

• investigated using the Monte Carlo simulation program SRIM [20], the program COMSOL (finite element analysis platform), and a numerical analysis using the forward time–centered space method to solve the 3D heat equation. This approach is discussed in detail elsewhere [17]. The results are experimentally tested

• simulations. Figure 2A,B shows the top view of a single 5 keV ion track. The simulation suggests that any irreversible sample damage that may occur around each ion track is contained well within 5 nm. The surface area around each ion track can be sputtered away during the milling process. Irreversible heat

• in the picoampere beam current range. The simulation results suggest that using lower ion energies such as 5 keV would allow one to FIB-process many biological as well as soft materials with beam currents from the picoampere to the nanoampere ion beam current range. Proposed model to estimate changes

Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices

• Anup Shrivastava,
• Shivani Saini,
• Dolly Kumari,
• Sanjai Singh and
• Jost Adam

Beilstein J. Nanotechnol. 2024, 15, 1153–1169, doi:10.3762/bjnano.15.94

• by separating it into two subsections, namely (a) material simulation using DFT and (b) device simulation using a macroscopic approach, which will be discussed in section Computational Methods. Structural and stability analysis The schematic atomistic model for monolayer Ge2Se2 is shown in Figure 2

• structure calculation. Figure 3 shows that the calculated DOS is consistent with the electronic band structure and the bandgap values, further validating the results. Other properties that will be useful in the simulation of solar cells, such as the effective mass of charge carriers (electrons/holes

• as a conductor in this simulation. Regarding an absorber material corresponding to the proposed HTL, a minimum valence band offset between these two layers has been considered as a necessary condition for achieving optimum performance. In addition to this, environmental friendliness, stability, and

Local work function on graphene nanoribbons

• Daniel Rothhardt,
• Amina Kimouche,
• Tillmann Klamroth and
• Regina Hoffmann-Vogel

Beilstein J. Nanotechnol. 2024, 15, 1125–1131, doi:10.3762/bjnano.15.91

• were covered by Au from the sample surface because of tip–sample interactions as we have observed a tip–sample contact prior to taking the data used here. All calculations were done using the Vienna Ab initio Simulation Package [28][29] (vasp-5.4.4) with the PBE functional [30] and a projector

Direct electron beam writing of silver using a β-diketonate precursor: first insights

• Katja Höflich,
• Krzysztof Maćkosz,
• Chinmai S. Jureddy,
• Aleksei Tsarapkin and
• Ivo Utke

Beilstein J. Nanotechnol. 2024, 15, 1117–1124, doi:10.3762/bjnano.15.90

• irradiated with primary electrons, which is caused by the backscattered electrons generated by the interaction with the substrate [28]. Figure 1b shows the corresponding Monte-Carlo simulation of the secondary and backscattered electron (SE + BSE) distribution for a Gaussian beam of 250 nm FWHM impinging on

Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media

• Evangelos Voyiatzis,
• Eugenia Valsami-Jones and
• Antreas Afantitis

Beilstein J. Nanotechnol. 2024, 15, 995–1009, doi:10.3762/bjnano.15.81

• placed in vacuum, and the systems are cooled down to 100 K following the single-step procedure of Martin et al. [49]. In each step, the temperature is decreased instantaneously by 100 K, and the systems are relaxed by performing a MD simulation of 20 ns in the NVT ensemble. In total, this procedure is

• 101.3 kPa and 300 K. The Nosè–Hoover thermostat and barostat are employed with coupling times of 0.1 and 1.0 ps, respectively. After equilibration, a subsequent simulation for 1 ns takes place in the NPT ensemble at 101.3 kPa and 300 K where configurations are sampled every 10 ps. All simulations are

• directly via molecular simulations by means of reactive force fields [88], the size of the systems and the number of contained molecules render such an approach almost computationally unattainable. Conclusion In the present simulation study, we focused on the thermal behaviour of Au and Pt NPs experiencing

Recent progress on field-effect transistor-based biosensors: device perspective

• Billel Smaani,
• Fares Nafa,
• Mohamed Salah Benlatrech,
• Ismahan Mahdi,
• Hamza Akroum,
• Mohamed walid Azizi,
• Khaled Harrar and
• Sayan Kanungo

Beilstein J. Nanotechnol. 2024, 15, 977–994, doi:10.3762/bjnano.15.80

• biosensors, with a low limit of quantification and detection. A real-time simulation of a highly sensitive specific antigen biosensor was also performed by Gao et al. [87] using silicon NW FET-based CMOS technology. In this work, both P- and N-type NW arrays were designed and incorporated into one chip using

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

• Yu-Sheng Lu,
• Yu-Xuan Hung,
• Thi-Xuyen Bui and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2024, 15, 925–940, doi:10.3762/bjnano.15.76

• investigates the effects of GNG structures, relative tool sharpness (RTS), and rake angle on the cutting behavior of a CoCrNi MEA using molecular dynamics simulations. Methods The cutting simulation model was established to explore the characteristics of plastic deformation and material removal of a GNG CoCrNi

• simulation, as shown in Figure 1b. Figure 1c shows polycrystalline CoCrNi MEAs with different grain size gradient sizes, including 2-3-4 nm, 5-7-9 nm, and 10-13-15 nm. Figure 1d shows the simulated diamond cutting tool, a rigid body with various rake angles consisting of 14,287–39,156 C atoms. Periodic

• boundary conditions are placed on the x axis, while the remaining axes are non-periodic. The temperature is 300 K. The canonical ensemble (NVT) is used in the equilibration process, and the microcanonical ensemble (NVE) is used to consider the thermal change during the cutting process. The simulation was

Water-assisted purification during electron beam-induced deposition of platinum and gold

• Cristiano Glessi,
• Fabian A. Polman and
• Cornelis W. Hagen

Beilstein J. Nanotechnol. 2024, 15, 884–896, doi:10.3762/bjnano.15.73

• each experiment at 5·10−5 mbar. A GIS simulation tool [55] was used to estimate the flux of the two precursors when purification was achieved. An injection flux of water 33 times higher than that of platinum precursor was calculated, which increases to 430 in the deposition area because of the

Investigation on drag reduction on rotating blade surfaces with microtextures

• Qinsong Zhu,
• Chen Zhang,
• Fuhang Yu and
• Yan Xu

Beilstein J. Nanotechnol. 2024, 15, 833–853, doi:10.3762/bjnano.15.70

• microtextures to reduce the flow loss on the blade surfaces were carried out. First, based on the axisymmetric characteristics of the impeller, a new simulation method was proposed to determine the aerodynamic parameters of the blade model through the comparison of flow field characteristics and simulation

• results. Second, the placement position and geometrical parameters (height, width, and spacing) of microtextures with lower energy loss were determined by our simulation of microtextures on the blade surface, and the drag reduction mechanism was analyzed. Triangular ribs with a height of 0.2 mm, a width

• velocimetry. Xiao et al. [9] analyzed the drag reduction mechanism of bionic microtextures and constructed simplified V-shaped, trapezoidal, and wavy ribs by grinding. Experimental and simulation studies on aeroengine blades with such microtextures showed that the drag reduction performance of wavy ribs is

Synthesis of silver–palladium Janus nanoparticles using co-sputtering of independent sources: experimental and theorical study

• Maria J. Martínez-Carreón,
• Francisco Solís-Pomar,
• Abel Fundora,
• Claudio D. Gutiérrez-Lazos,
• Sergio Mejía-Rosales,
• Hector N. Fernández-Escamilla,
• Jonathan Guerrero-Sánchez,
• Manuel F. Meléndrez and
• Eduardo Pérez-Tijerina

Beilstein J. Nanotechnol. 2024, 15, 808–816, doi:10.3762/bjnano.15.67

• K, using the DL_POLY 4 code [14]. The time step was set to 0.001 ps, for a total simulation time of 0.5 ns. The atomic interactions were modelled using the Sutton–Chen potential, with the parameters obtained by Çağin et al. [15], and the mixing rules of Rafii-Tabar and Sutton were used to define the

• complement the structural analysis of Janus BNPs, we performed a set of atomic-scale studies using density functional theory [19][20] as implemented in the Vienna Ab Initio Simulation (VASP) package [21][22]. VASP employs a plane wave basis set to represent the electronic states. We used the generalized

Level set simulation of focused ion beam sputtering of a multilayer substrate

• Alexander V. Rumyantsev,
• Nikolai I. Borgardt,
• Roman L. Volkov and
• Yuri A. Chaplygin

Beilstein J. Nanotechnol. 2024, 15, 733–742, doi:10.3762/bjnano.15.61

• processing was simulated using the level set method and experimentally studied by milling a silicon dioxide layer covering a crystalline silicon substrate. The simulation took into account the redeposition of atoms simultaneously sputtered from both layers of the sample as well as the influence of

• , and their cross sections were visualized in scanning transmission electron microscopy images. The superimposition of the calculated structure profiles onto the images showed a satisfactory agreement between simulation and experimental results. In the case of boxes that were prepared with an asymmetric

• cross section, the simulation can accurately predict the depth and shape of the structures, but there is some inaccuracy in reproducing the form of the left sidewall of the structure with a large amount of the redeposited material. To further validate the developed simulation approach and gain a better

Reduced subthreshold swing in a vertical tunnel FET using a low-work-function live metal strip and a low-k material at the drain

• Kalai Selvi Kanagarajan and
• Dhanalakshmi Krishnan Sadhasivan

Beilstein J. Nanotechnol. 2024, 15, 713–718, doi:10.3762/bjnano.15.59

• in an increased flow of i(t) in the device. In the drain–channel region, low-k SiO2 is used. This not only reduces the drain region but also reduces the charge held in the parallel-plate capacitor (gate–drain). Hence, it reduces the undesirable Cgd. Device structure, parameters, and simulation models

• for the simulations. The same models and experimental data have been used for the simulation of proposed structure, and the results are compared. Results and Discussion Electron concentration and electric field The electron concentration for a VTFET with dual low-work-function live strip and a low-k

Enhancing higher-order modal response in multifrequency atomic force microscopy with a coupled cantilever system

• Wendong Sun,
• Jianqiang Qian,
• Yingzi Li,
• Yanan Chen,
• Zhipeng Dou,
• Rui Lin,
• Peng Cheng,
• Xiaodong Gao,
• Quan Yuan and
• Yifan Hu

Beilstein J. Nanotechnol. 2024, 15, 694–703, doi:10.3762/bjnano.15.57

• effect of higher-order modes has not been compared with traditional cantilever beams. Therefore, further simulation analyses and experiments are required to validate the practical application of this model. In this work, all research is based on an enlarged macroscale cantilever, which was proportionally

• the modal response of microscale cantilevers in real-world environments. Comprehensive and realistic simulation and experimentation were conducted to provide a more thorough investigation. Comparing the modal response capability with traditional cantilever beams confirmed the enhanced effect of higher

• the higher-order modal response of the coupled system gradually increases, which will improve the sensitivity of the detection and promote the development of multifrequency AFM utilizing higher-order modes of the cantilever to image sample properties. Finite element analysis Model size and simulation

Stiffness calibration of qPlus sensors at low temperature through thermal noise measurements

• Laurent Nony,
• Sylvain Clair,
• Daniel Uehli,
• Aitziber Herrero,
• Jean-Marc Themlin,
• Andrea Campos,
• Franck Para,
• Alessandro Pioda and
• Christian Loppacher

Beilstein J. Nanotechnol. 2024, 15, 580–602, doi:10.3762/bjnano.15.50

• sampling parameters of the discrete time signal of the thermal fluctuations are: Tw ≃ 53 s, fs = 156.250 kHz, Ts = 1/fs = 6.4 μs, δf ≃ 19 mHz, yielding a buffer of N ≃ 8.4 × 106 samples. Numerical Simulations The simulation of AFM experiments affected by stochastic noise and its consequences on the

Directed growth of quinacridone chains on the vicinal Ag(35 1 1) surface

• Niklas Humberg,
• Lukas Grönwoldt and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2024, 15, 556–568, doi:10.3762/bjnano.15.48

• -phase on Ag(35 1 1) will also be labeled A–D. A corresponding LEED image (θQA = 0.65 ML) and a simulation are displayed in Figure 5a and Figure 5b, respectively. The spot positions in the LEED image are identical to those of the LEED image of QA on Ag(100) and, in principle, all four domains are seen

On the additive artificial intelligence-based discovery of nanoparticle neurodegenerative disease drug delivery systems

• Shan He,
• Julen Segura Abarrategi,
• Harbil Bediaga,
• Sonia Arrasate and
• Humberto González-Díaz

Beilstein J. Nanotechnol. 2024, 15, 535–555, doi:10.3762/bjnano.15.47

• 0.96–2.03. The MLP yielded the highest values of sensitivity between 1.13 and 2.57. IFPTML-LDA for N2D3S simulation In this section, we employed the IFPTML-LDA technique to calculate the probability values for some selected cases of N2D3Ss. The linear model was chosen for its simplicity and the slight

• improvement of the non-linear model. The value of probability p(N2D3Sin)cdj.cnj was obtained for N2D3Ss, created by the combination of the i-th ADi and the n-th NPn, which are likely to have a desired level of biological activity under both assay conditions cdj and cnj. This simulation experiment involved in

• assays. In addition, the simulation also contained cytotoxicity assays against multiple cell lines, the type of NPs, their coating, and the time of each assay. In this context, we calculated a total of Ntot = NNDDs·NNP = 22·218 = 4796 values of probability, which were able to predict successfully

Sidewall angle tuning in focused electron beam-induced processing

• Sangeetha Hari,
• Willem F. van Dorp,
• Johannes J. L. Mulders,
• Piet H. F. Trompenaars,
• Pieter Kruit and
• Cornelis W. Hagen

Beilstein J. Nanotechnol. 2024, 15, 447–456, doi:10.3762/bjnano.15.40

• explained, based on a simple model of the physics involved. Then experimental results are presented, which are quite surprising and call for an extension of the simple model. A more advanced model simulating the FEBIE-assisted sidewall modification is proposed. The simulation results are shown to be in good

• modification – proof of principle simulation Low-energy electrons are assumed to be most effective in the dissociation process. The reason is that low-energy electrons interact more efficiently with molecules than high-energy electrons. One dissociation channel is dissociative electron attachment (DEA), which

• , section S1 for more details on the simulation). Sidewall slope evolution under FEBIE To experimentally study the modification of the sidewalls of a FEBID structure, carbon structures were first deposited on a silicon substrate with a 20 nm gold–palladium layer and a 5 nm titanium adhesion layer. The

Heat-induced morphological changes in silver nanowires deposited on a patterned silicon substrate

• Elyad Damerchi,
• Sven Oras,
• Edgars Butanovs,
• Allar Liivlaid,
• Mikk Antsov,
• Boris Polyakov,
• Annamarija Trausa,
• Veronika Zadin,
• Andreas Kyritsakis,
• Loïc Vidal,
• Karine Mougin,
• Siim Pikker and
• Sergei Vlassov

Beilstein J. Nanotechnol. 2024, 15, 435–446, doi:10.3762/bjnano.15.39

• fragmentation of NWs during the heat treatment. Molecular dynamics model of the NW: (a) initial conditions, (b) results of the compression cycle, (c) results of the tensile deformation; (d) amorphization of the central part of the NW as a result of heat-treatment cycles: TEM image (left) and MD simulation frame