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

• ; chemical reactions; flow dynamics; HFCVD; hot filament chemical vapor deposition; SiOx films; Introduction The growth of materials such as non-stoichiometric silicon oxide (SiOx) is an important step in semiconductor devices development. Control of deposition parameters determines the success of the

• . Different tools such as ab initio density functional theory [13][14], kinetic Monte Carlo simulations [15][16], and reactive molecular dynamics simulations [17][18] have been used to understand the chemical reactions underlying the growth of the films [19]. Modeling the reaction mechanism in both two

• ]. Also, modeling of CVD microreactors at atmospheric pressure using tetraethyl orthosilicate as a source to obtain SiO2 has been achieved through computational fluid dynamics (CFD) simulations [22]. The gas-phase and surface reactions were analyzed using direct Monte Carlo simulations of a hot wire

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

• dynamics and quantum chemistry calculations [23][24]. Even more significant has been the impact of GPU computing on AI. GPUs are inherently designed for parallel processing, making them exceptionally well-suited for the demanding calculations and massive data throughput required in AI tasks. Accordingly

• molecules based on force-field molecular dynamics (MD). While simple, this workflow exhibits the main features of more complex simulations. The consistent representation of this workflow within MAMBO can therefore be instructive of the approach pursued and gives possible hints of the ability to formalize

• within an IATA framework, there are the following: VMD (Visual Molecular Dynamics) is a molecular visualization program that provides a platform for the modelling, visualization, and analysis of molecular and biological systems. It is widely used for the development of materials’ digital twins and the

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

• effects led to a polymorphic phase change, transforming the high-density fcc structure to a low-density hexagonal close-packed crystallographic phase. The investigation of the radiation stability of nanocrystalline single-phase multicomponent alloys (NiFe, NiCoFe, and NiCoCr) using molecular dynamics

• of all ΔGncl curves correspond to the single β-phase particle (final state on the right in Figure 4). As one can see in Figure 4, nucleation in nanomaterials under irradiation treatment considerably changes the nucleation dynamics. Metastable two-phase configurations may exist due to the nucleation

• II in Figure 2. This correspondence highlights the significant impact of nucleation on the phase transition dynamics. Specifically, the presence of nucleation fundamentally alters the situation, leading to the possibility of phase transition inhibition due to the existence of a very high energy

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

• lower region of the microcavity and an additional eight bilayers in the upper area. The bottom DBR was coated with LFO using the spin-coating technique. Ultrafast transient-absorption spectroscopy was used to measure charging dynamics by exciting the microcavity with a pump pulse and observing the

• evolution of stored energy with a probe pulse. The study demonstrated superextensive charging dynamics, where the rise time decreases as the stored energy density increases. The DBRs in the structure play a crucial role in the experimental setup. Firstly, allowing for the confinement of the optical field

• and driving coherent interactions with the organic semiconductor molecules. Secondly, enabling the measurement of the evolution of stored energy and the differential reflectivity induced by the pump pulse, which is essential for monitoring the charging dynamics at a femtosecond resolution. The

Out-of-plane polarization induces a picosecond photoresponse in rhombohedral stacked bilayer WSe₂

• Guixian Liu,
• Yufan Wang,
• Zhoujuan Xu,
• Zhouxiaosong Zeng,
• Lanyu Huang,
• Cuihuan Ge and
• Xiao Wang

Beilstein J. Nanotechnol. 2024, 15, 1362–1368, doi:10.3762/bjnano.15.109

• spontaneous polarization on ultrafast carrier dynamics in rhombohedral stacked bilayer WSe2. Using precise stacking techniques, a 3R WSe2-based vertical heterojunction was successfully constructed and confirmed by polarization-resolved second harmonic generation measurements. Through output characteristics

• importantly, spontaneous polarization can further modulate the photogenerated carriers, which provides the potential for self-powered switchable and ultrafast photodetectors [35][36][37]. However, the impact of polarization effects on photogenerated carrier dynamics in these artificially stacked materials

• remains unexplored. In this work, we confirmed the spontaneous OOP polarization in artificially stacked 3R WSe2 and investigated the ultrafast carrier dynamics through time-resolved photocurrent (TRPC) measurements. We fabricated 3R WSe2 through artificial stacking in parallel and validated the broken

Hymenoptera and biomimetic surfaces: insights and innovations

• Vinicius Marques Lopez,
• Carlo Polidori and
• Rhainer Guillermo Ferreira

Beilstein J. Nanotechnol. 2024, 15, 1333–1352, doi:10.3762/bjnano.15.107

• interference and ensuring optimal flight dynamics. Computational models also indicate that the wing-to-wing coupling mechanism in Hymenoptera results in increased lift and drag, with the drag experiencing a higher rate of increase [122]. Despite their seemingly delicate nature and occupancy of a mere ≈0.2% 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

• modeling, including reactive classical molecular dynamics and ab initio calculations, we reveal that TA preferentially binds to the most reactive sites on GO surfaces via the oxygen-containing groups or the carbon matrix; van der Waals interaction forces dominate the binding energy. TA exhibits a dose

• toxicity and highlight the potential of tannic acid for the synthesis and surface functionalization of graphene-based nanomaterials, offering insights into safer nanotechnology development. Keywords: biodistribution; density functional theory; ecotoxicity; molecular dynamics; surface interactions

• are useful to predict and interpret experimental results. We performed, therefore, a multilevel study with different theory levels; reactive classical molecular dynamics enabled the exploration of the chemical and conformational changes of TA and GO, whereas ab initio calculations provided information

Enhanced catalytic reduction through in situ synthesized gold nanoparticles embedded in glucosamine/alginate nanocomposites

• Chi-Hien Dang,
• Le-Kim-Thuy Nguyen,
• Minh-Trong Tran,
• Van-Dung Le,
• Nguyen Minh Ty,
• T. Ngoc Han Pham,
• Hieu Vu-Quang,
• Tran Thi Kim Chi,
• Tran Thi Huong Giang,
• Nguyen Thi Thanh Tu and
• Thanh-Danh Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1227–1237, doi:10.3762/bjnano.15.99

• the surface of the gold nanoparticles. Additionally, the polysaccharides can interact with functional groups within the dye structure, further influencing the adsorption/desorption dynamics of organic dyes on the surface of the AuNPs [44]. Regarding the reaction kinetics, the plots depicting ln(Ct/C0

• reduction of 4-NiP (2.05 × 10−3 s−1, R2 = 0.995). This variance may stem from the hindrance caused by the interaction between the hydroxy group in 4-NiP and functional groups in the polysaccharide chains, impeding the adsorption/desorption dynamics on the surface of the AuNPs. The rate constant for MO

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• high biological activity in plants [28] and within mitochondrial dynamics [29]. Since the evaluation of novel drugs is a task that requires significant human and material resources, innovative strategies have been formulated as alternatives. Quantitative structure–activity and quantitative structure

Interface properties of nanostructured carbon-coated biological implants: an overview

• Mattia Bartoli,
• Francesca Cardano,
• Erik Piatti,
• Stefania Lettieri,
• Andrea Fin and
• Alberto Tagliaferro

Beilstein J. Nanotechnol. 2024, 15, 1041–1053, doi:10.3762/bjnano.15.85

• rings, which prevents planar deformations [33]. The same phenomenon explains the high thermal conductivity of up to 3000 W·m−1·K−1 [34][35] and the outstanding electrical properties [36][37][38]. Compared to conventional 3D materials, the understanding of electronic transport and carrier dynamics in

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

• employed to study other metallic and metal oxide nanomaterials. Keywords: crystallization; gold; molecular dynamics; nanoparticles; platinum; Introduction Nanomaterials, that is, materials with dimensions in the range of 1–100 nm [1][2], are central to a variety of developments in science and technology

• 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

Electrospun nanofibers: building blocks for the repair of bone tissue

• Tuğrul Mert Serim,
• Gülin Amasya,
• Tuğba Eren-Böncü,
• Ceyda Tuba Şengel-Türk and
• Ayşe Nurten Özdemir

Beilstein J. Nanotechnol. 2024, 15, 941–953, doi:10.3762/bjnano.15.77

• widespread with the developments in nanotechnology after the 1980s, the foundations of this method are much older. Electrospinning was first tried by Rayleigh in 1897, upon William Gilbert's discovery that fluid dynamics was influenced by electrical fields in the 16th century. In the early 1900s, Zeleny

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

• : CoCrNi; gradient nanograined materials; Hall–Petch; molecular dynamics; relative tool sharpness; removal mechanism; Introduction Compared with traditional alloys, high-entropy alloys (HEAs) with multiple elements exhibit diverse and unprecedented mechanical properties, attracting widespread scientific

• 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

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

• 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

• 34,467 atoms arranged in a face-centered cubic (fcc) lattice. The atoms of one region of the particle were identified as Ag, while the other region was made of Pd. The model particles underwent a thermalization process with a molecular dynamics (MD) run in the canonical ensemble, at a temperature of 300

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

Exploring surface charge dynamics: implications for AFM height measurements in 2D materials

• Mario Navarro-Rodriguez,
• Andres M. Somoza and
• Elisa Palacios-Lidon

Beilstein J. Nanotechnol. 2024, 15, 767–780, doi:10.3762/bjnano.15.64

• monolayer flakes of 2D materials is the inaccurate height derived from topography images, often attributed to capillary or electrostatic forces. Here, we show the existence of a Joule dissipative mechanism related to charge dynamics and supplementing the dissipation due to capillary forces. This particular

• , consequently, affect the measured height. To investigate this phenomenon, we conduct measurements on monolayer flakes of co-deposited graphene oxide and reduced graphene oxide. Subsequently, we introduce a general model that elucidates our observations. This approach offers valuable insights into the dynamics

• with different approximations, most of them treating the metal–metal situation or modeling the tip–sample system as a series of capacitors [80][81][82][83][84]. In this work, we follow a different approach. We derive the general equations in the macroscopic limit for the charge dynamics near the

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

• additional resonance peaks, expanding its potential range of applications. Results and Discussion Transfer function analysis For a traditional rectangular cantilever beam, the dynamics of the system can be described by transfer functions [12][23]. Representing the cantilever as an isolated input/output

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

• resonance frequency remains unchanged, f1. When the tip is in the range of attractive interatomic forces Fint(r), that is, for tip–surface separations r 1 nm, non-linear effects modify the oscillator dynamics, which shifts its resonance frequency down to lower values < f1. The resulting frequency shift Δf

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

• process, fragmentation in either adhered or suspended parts can dominate. Experiments were supported by finite element method and molecular dynamics simulations. Keywords: diffusion; finite element method; heat treatment; molecular dynamics simulations; morphological changes; scanning electron microscopy

• were then heated to different temperatures in air, and the behavior of suspended as opposed to the adhered part under heating was compared. Experiments are supplemented with molecular dynamics (MD) and finite element method (FEM) simulations. Materials and Methods Preparation of samples Silver NWs with

•  1. Molecular dynamics simulations were performed with the large-scale atomic/molecular massively parallel simulator (LAMMPS) [40]. Interactions between the atoms were governed by the embedded atom method (EAM) potential [41] for silver atoms. Visualization was performed with the Open Visualization

Classification and application of metal-based nanoantioxidants in medicine and healthcare

• Nguyen Nhat Nam,
• Nguyen Khoi Song Tran,
• Tan Tai Nguyen,
• Nguyen Ngoc Trai,
• Nguyen Phuong Thuy,
• Hoang Dang Khoa Do,
• Nhu Hoa Thi Tran and
• Kieu The Loan Trinh

Beilstein J. Nanotechnol. 2024, 15, 396–415, doi:10.3762/bjnano.15.36

• ]. Pharmacokinetic analysis of curcumin-loaded polymeric nanoparticles after oral delivery in mice demonstrated a 20-fold decrease in dose requirement compared to natural curcumin [140]. Both experimental and molecular dynamics simulation studies suggested an optimal ferulic acid (an antioxidant in plants

Vinorelbine-loaded multifunctional magnetic nanoparticles as anticancer drug delivery systems: synthesis, characterization, and in vitro release study

• Zeynep Özcan and
• Afife Binnaz Hazar Yoruç

Beilstein J. Nanotechnol. 2024, 15, 256–269, doi:10.3762/bjnano.15.24

• thicker polymer layer may impede surface erosion. This aspect is crucial in drug release, as it can lead to a slower, more controlled release of the encapsulated drug [55]. Thus, the thickness of the PDA coating emerges as a pivotal factor influencing the release dynamics of the loaded drug [56]. Another

Multiscale modelling of biomolecular corona formation on metallic surfaces

• Parinaz Mosaddeghi Amini,
• Ian Rouse,
• Julia Subbotina and
• Vladimir Lobaskin

Beilstein J. Nanotechnol. 2024, 15, 215–229, doi:10.3762/bjnano.15.21

• modelling of the interaction between various surfaces, that is (100), (110), and (111), of fcc aluminum with the most abundant milk proteins and lactose. Our approach combines atomistic molecular dynamics, a coarse-grained model of protein adsorption, and kinetic Monte Carlo simulations to predict the

• surfaces derived from explicit all-atom molecular dynamics simulations utilizing a previously established scheme [2][24][28]. These PMFs provide the input required to determine the adsorption energies between milk proteins and aluminum surfaces by using multiscale UA CG model, spanning from the atomistic

Ion beam processing of DNA origami nanostructures

• Leo Sala,
• Agnes Zerolová,
• Violaine Vizcaino,
• Alain Mery,
• Alicja Domaracka,
• Hermann Rothard,
• Philippe Boduch,
• Dominik Pinkas and
• Jaroslav Kocišek

Beilstein J. Nanotechnol. 2024, 15, 207–214, doi:10.3762/bjnano.15.20

• Leo Sala Agnes Zerolova Violaine Vizcaino Alain Mery Alicja Domaracka Hermann Rothard Philippe Boduch Dominik Pinkas Jaroslav Kocisek Dynamics of Molecules and Clusters Department, J. Heyrovský Institute of Physical Chemistry of the CAS, Dolejškova 3, Prague, 182 23, Czech Republic Normandie Univ