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

• objective is to enhance the accessibility of multiscale simulations and their integration with other computational techniques, thereby advancing the field of nanomaterials technologies. The proposed approach relies on key strategies and digital technologies employed to achieve efficient and innovative

• performance of materials before they are synthesized [1][2][3]. This approach enables the discovery of materials with, for example, improved mechanical strength, enhanced thermal conductivity, superior electrical properties, or other tailored characteristics. Simulations provide crucial insights at different

• computational challenges with greater speed and efficiency. The availability of powerful processors, increased memory capacity, and enhanced parallel computing architectures has significantly accelerated materials simulations and modelling [17]. In parallel, software technologies have undergone remarkable

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

• phase [7]. In all cells, the grains undergo a phase transition from a pure high-density fcc phase to a mixture of fcc and bcc phases during prolonged irradiation. These simulations confirm that the phase transition occurs because of the ground-state energies of the compositions rather than the

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

• telecommunications, sensing, and quantum optics applications, driving innovation in photonic technologies. We designed one-dimensional photonic crystals (1D PCs) made of lithium niobate with titanium dioxide and silicon dioxide using electromagenetic simulations. Our goal was to maximize reflectivity in the infrared

• for SiO2/LN). The simulations were done in the wave optics module in COMSOL Multiphysics [50]. The model-building process involved defining parameters and values, creating the geometry, assigning the materials to the created domains, setting boundary conditions, and implementing appropriate meshing

• . COMSOL Multiphysics utilizes a finite element analysis (FEM method) approach to simulate physical phenomena involving coupled multi-physics problems. Configuring solvers, running simulations, and the software iteratively solves the coupled system of equations numerically. The geometry has been built in

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

• mechanisms of toxicity mitigation, we employed a computational workflow that involved studying the interactions between GO and TA at different theoretical levels. Molecular dynamics (MD) simulations were performed using the ReaxFF reactive force field to examine the evolution of TA conformation on the

• . The MD simulations were performed with TA initially placed at five different sites of GO flakes, namely, the center and the four edges, with the closest atoms at at approximately 2 Å from the sheet. The four edges of the flake differ regarding the carbon configurations (i.e., zigzag or armchair) and

• defects, one of the armchair edges presents hydroxy groups and one of the zigzag edges presents a broken epoxy site. Figure 3 presents the dynamics of a representative configuration of TA interacting with GO flake. Comparing the evolution of the TA’s configurations in the different simulations, 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

• ° angle of incidence, with a rough value of the distance in the RoI indicated. Cantilevers in the RoI have their visible edges surrounded by a solid line and their invisible edges surrounded by a dashed line. Panels (c) and (d) show the magnitude of displacement (in μm) from FEM simulations for cases

Realizing active targeting in cancer nanomedicine with ultrasmall nanoparticles

• André F. Lima,
• Giselle Z. Justo and
• Alioscka A. Sousa

Beilstein J. Nanotechnol. 2024, 15, 1208–1226, doi:10.3762/bjnano.15.98

• underlying surface coat and undesired intermolecular interactions on the ligand shell. In this regard, computer simulations emerge as a powerful tool for optimizing the size and composition of usNPs designed for receptor targeting. For example, Häkkinen and colleagues designed a series of 1.7 nm AuNCs

• functionalized with RGD peptides as targeting ligands along with chemotherapy drugs and inhibitors of signaling pathways [96][97]. Their simulations revealed that the system composition and the peptide/drug ratio critically influenced the targeting ability of the particles. In addition to computer simulations, a

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

• , finite element simulations, and numerical modelling results and compared to experiments. The results indicate that with lower accelerator voltages, higher ion beam currents in the nanoampere range can be used to pattern or image soft material and non-resin-embedded biological samples with increased

• based on heat transfer and to Monte Carlo or finite element simulations [17][18][19]. Open source programs that assess heat deposition and diffusion are readily available to assess damage in light–tissue interactions [18]. For electron beams, multidimensional models predicting electron beam-induced

• , collagen’s fibrillar structure, visible by microscopy, is denatured by heat to give gelatin that lacks any fixed structure [22][23], making heat damage easily recognizable. Despite the focus on Ga ions impacting in skin (simulations) and collagen (experimental), the broader results presented here are true

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

• astonishing device performance. We use ab initio modeling for the material prediction, while classical drift–diffusion drives the device simulations. Hybrid functionals calculate electronic and optical properties to maintain high accuracy. The structural stability has been verified using phonon spectra. The E

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• FHI-aims, and the simulations are performed at the G0W0@PBE level. The IPs and EAs are presented in Figure 4 along with the reported data. Our dimer ionization potential, which is 4.83 eV for Ca clusters from G0W0@PBE is closer to the theoretical value of 4.95 eV [11]. In the upper panel of this

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

• spherical nanoparticles (NPs) upon cooling is studied through atomistic molecular dynamics simulations. The goal is to identify the morphological transformations occurring in the nanomaterials as well as to quantify their dependence on temperature, chemistry, and NP size. For diameters smaller than 3 nm

• adapting theories suitable for bulk materials to NPs; examples include the classical nucleation theory [33], phenomenological models [34][35][36], as well as molecular simulations [37][38][39][40]. A molecular dynamics (MD) study of shape transformation and melting of tetrahexahedral Pt NPs has been

• clusters consisting of 1157 atoms [51]. Some light on the microscopic origin of the anisotropic growth of gold NPs has been cast via molecular dynamics simulations [52]. In a similar way, Lümmen and Kraska investigated the homogeneous nucleation and cluster growth of Pt clusters from supersaturated vapour

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

• simulations (EDAS) [77][78]. Furthermore, an amplifier with common-source architecture has been incorporated into a simple analog circuit for the amplification of the threshold-voltage change, leading to the measurement of pH change at the level of the biosensor surface. Thus, two different circuits for

Beyond biomimicry – next generation applications of bioinspired adhesives from microfluidics to composites

• Dan Sameoto

Beilstein J. Nanotechnol. 2024, 15, 965–976, doi:10.3762/bjnano.15.79

• adhesion for improved reconfigurability. Simple mathematical models and simulations can predict the overall effectiveness of these biomimetic adhesively jammed structures compared to traditional layer jamming with uniform layers of material (Figure 8). Information on the basic guidelines for sandwich

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

• -entropy alloys (MEAs) have attracted extensive attention and research because of their superior mechanical properties, such as higher ductility, strength, and toughness. This study uses molecular dynamics (MD) simulations to investigate the cutting behavior of a gradient nanograined (GNG) CoCrNi MEA

• 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

• CoCrNi MEA substrates. The Lennard-Jones (LJ) potential was used to model the interaction among tool and sample atoms, and among the atoms in the tool [12][13][14][15]. The parameters of the LJ potential are displayed in Table 2. The MD cutting simulations were carried out using the large-scale atomic

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

• Institute of Nanoscience, Delft University of Technology, for TEM imaging and analyses and G.T.B. Coemans, Dept. Imaging Physics of Delft University of Technology, for the precursor flux simulations.

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

• Qinsong Zhu Chen Zhang Fuhang Yu Yan Xu College of Mechanical and Electrical Engineering, Nanjing University of Aeronautics & Astronautics, Nanjing, 210016, China 10.3762/bjnano.15.70 Abstract To enhance the aerodynamic performance of aero engine blades, simulations and experiments regarding

• the microtexture decreased energy loss by 3.7% for a single blade under 57° angle of attack and 136.24 m/s, which was favorable regarding the drag reduction performance of the impeller with 45 blades. Keywords: blade; drag-reducing microtexture; geometrical parameters; placement position; simulations

• tip leakage, Parkash et al. [19] added grooves at the blade tips and verified their effectiveness through computational fluid dynamics (CFD) simulations. After the incorporation of grooves, the turbine efficiency improved by 0.1% to 0.2%. It is evident that arranging microstructures on blade surfaces

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

• , confirmed the presence of Janus-type nanostructures. Results of molecular dynamics and TEM simulations show that the differences between the crystalline structures of the Pd and Ag regions observed in the TEM micrographs can be explained by small mismatches in the orientations of the two regions of the

• carried out by molecular dynamics and TEM simulations to investigate the atomic ordering and orientation of the crystal lattice, while a detailed description of the atomic arrangement at the interface between the two metals was obtained using density functional theory (DFT). Experimental In this work, the

• methods. MD and electron microscopy simulations show that the features observed in the electron micrographs of real Janus AgPd BNPs can be fairly reproduced if the Ag lattice is slightly rotated with respect to the Pd lattice. Using DFT approximations, we have proposed a set of structural models that

Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• advanced reactive force field molecular dynamics simulations [20]. Here we focus on two electron-induced dissociative channels of Fe(CO)4MA, namely, dissociative ionization and dissociative electron attachment (DEA). We focus on the electron energy range below 20 eV. Data from two complementary

Effect of repeating hydrothermal growth processes and rapid thermal annealing on CuO thin film properties

• Monika Ozga,
• Eunika Zielony,
• Aleksandra Wierzbicka,
• Anna Wolska,
• Marcin Klepka,
• Marek Godlewski,
• Bogdan J. Kowalski and
• Bartłomiej S. Witkowski

Beilstein J. Nanotechnol. 2024, 15, 743–754, doi:10.3762/bjnano.15.62

• –Lorentzian functional GL(30) was applied during the simulations. Raman scattering measurements were performed under ambient conditions and room temperature using a T64000 Horiba Jobin-Yvon spectrometer configured in a backscattering geometry with a 1800 gr/mm grating and a microscope objective of 100

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

• backscattered ions on the milling process. Monte Carlo simulations were applied to produce tabulated data on the angular distributions of sputtered atoms and backscattered ions. Two sets of test structures including narrow trenches and rectangular boxes with different aspect ratios were experimentally prepared

• only possible for shallow structures milled under constant sputtering yield conditions [18][19][20]. For more complex cases, one has to turn to various kinds of computer simulations that considerably facilitate structure fabrication using FIB. For example, surface evolution was studied using segment

• -based [21], level set [22][23][24], and Monte Carlo [25] methods. The most commonly studied materials are monocrystalline silicon [21][22][23] and amorphous silicon dioxide [24][25] because of their technological importance in microelectronics. More complex simulations of multilayer milling, which need

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

• drain. Molybdenum is implanted in the oxide layer (HfO2) near the source–channel interface and connected to gate to make it live. The work function of molybdenum is 4.53 eV. Table 1 lists the physical dimensions of the tool used for technology computer-aided design simulations. The suggested VTFET is

• 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

Elastic modulus of β-Ga₂O₃ nanowires measured by resonance and three-point bending techniques

• Annamarija Trausa,
• Sven Oras,
• Sergei Vlassov,
• Mikk Antsov,
• Tauno Tiirats,
• Andreas Kyritsakis,
• Boris Polyakov and
• Edgars Butanovs

Beilstein J. Nanotechnol. 2024, 15, 704–712, doi:10.3762/bjnano.15.58

• error simulations of the geometry uncertainty indicate that a ±25 nm width error (SEM method) and ±15 nm height error (AFM method) for NWs with 100 nm width/height corresponds to the observed scattering in elastic modulus values in Figure 4. Finally, point defects, such as oxygen vacancies, can increase

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

• other enhancement methods, making it easier to be widely used. However, previous studies were limited to theoretical analysis and preliminary simulations regarding ideal conditions. In this paper, we undertake a more comprehensive investigation of the coupled system, taking into account the influence of

• imaging. The structure of this model is simple, eliminating the need for micromachining of the cantilever, resulting in low cost, and facilitating widespread utilization. However, previous studies have only focused on theoretical analysis and preliminary simulations under ideal conditions. The enhancement

• . The model is mainly used to enhance the higher-order modes of the AFM cantilever. In order to approach practical application, the influence of the clamping probe and the size of the excitation surface on the modal response of the cantilever was considered in finite element simulations and experiments

Laser synthesis of nanoparticles in organic solvents – products, reactions, and perspectives

• Theo Fromme,
• Sven Reichenberger,
• Katharine M. Tibbetts and
• Stephan Barcikowski

Beilstein J. Nanotechnol. 2024, 15, 638–663, doi:10.3762/bjnano.15.54

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

• relies both on numerical simulations and experimental results. A thorough analysis of the thermal noise power spectral density of the qPlus fluctuations leads to an estimated stiffness of the first flexural eigenmode of ≃2000 N/m, with a maximum uncertainty of 10%, whereas the static stiffness of the

• the probe can be modeled as that of an equivalent SHO. Our framework combines experimental measurements performed with qPlus sensors in UHV at 9.8 K and numerical simulations of the thermal fluctuations of a SHO under equivalent conditions. The numerical results permit to refine the experimental

• noise measurement, along with our assumptions. Section “Numerical simulations” details the numerical approach to the stiffness calibration. Section “Experimental results” presents the experimental results, which are discussed in section “Discussion” before the Conclusion. Four Supporting Information

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

• drawn in red and the bottom part in blue. All dimensions are in arbitrary units. Simulations showing the evolution of the half-Gaussian-shaped sidewall (with σ = 200) of a deposit of height 600 as a function of the etch position. The red lines indicate the top part, as etched from above, and the blue