Preferential enrichment and extraction of laser-synthesized nanoparticles in organic phases

• Theo Fromme,
• Maximilian L. Spiekermann,
• Florian Lehmann,
• Stephan Barcikowski,
• Thomas Seidensticker and
• Sven Reichenberger

Beilstein J. Nanotechnol. 2025, 16, 254–263, doi:10.3762/bjnano.16.20

• to the two simultaneously occurring and commonly accepted nanoparticle formation mechanisms happening during the plume phase of LAL (picosecond to longer nanosecond time scale) [57][58]. Recent spatiotemporal, large-scale molecular dynamic simulations show that the thermal history of nanoparticles

• explanation is only a hypothesis and requires further investigation and computational simulations to verify. Furthermore, although this is beyond the scope of this study, it will be interesting to see how this trend changes when composition series of binary or multinary alloys with different average standard

Recent advances in photothermal nanomaterials for ophthalmic applications

• Jiayuan Zhuang,
• Linhui Jia,
• Chenghao Li,
• Rui Yang,
• Jiapeng Wang,
• Wen-an Wang,
• Heng Zhou and
• Xiangxia Luo

Beilstein J. Nanotechnol. 2025, 16, 195–215, doi:10.3762/bjnano.16.16

• , synthesis methods, and activity [220]. Developing machine learning models for ophthalmic photothermal nanomaterials will expedite the development of high-performance target materials and alleviate the burden of extensive experimental work. Advanced characterization tools, theoretical simulations, and high

A review of metal-organic frameworks and polymers in mixed matrix membranes for CO₂ capture

• Charlotte Skjold Qvist Christensen,
• Nicholas Hansen,
• Mahboubeh Motadayen,
• Nina Lock,
• Martin Lahn Henriksen and
• Jonathan Quinson

Beilstein J. Nanotechnol. 2025, 16, 155–186, doi:10.3762/bjnano.16.14

• . Simulations revealed a CO2/N2 selectivity of 4800 on a post-combustion flue gas (15/85 mixture of CO2/N2) and a CO2/CH4 selectivity of 5 × 1028 on a 50/50 CO2/CH4 mixture, placing this MOF among the theoretically best CO2-selective molecular sieves reported to date [58]. Certain MOFs exhibit structural

• modification expanded the pore-limiting diameter marginally from 2.8 to 2.9 Å, while maintaining the overall MOF topology. This isoreticular fine-tuning led to an increase in CO2/N2 selectivity from 180 to 500 in simulations of a 15/85 binary CO2/N2 mixture at 1 bar and 293 K. Alternatively, incorporating pro

•  7d. For instance, in a study by Carja et al. [128], PIM-1 was functionalized with amidoxime groups to induce superior adhesion to UiO-66 in flat sheet MMMs, drastically reducing defect formation as predicted by molecular simulations and confirmed by field-emission scanning electron microscopy and

Comparison of organic and inorganic hole transport layers in double perovskite material-based solar cell

• Deepika K and
• Arjun Singh

Beilstein J. Nanotechnol. 2025, 16, 119–127, doi:10.3762/bjnano.16.11

• are PEDOT:PSS, P3HT, Spiro-OMeTAD, and PTAA. Our simulations were performed with Cu2O and PEDOT:PSS HTLs [24][29][30]. Effect of the absorber layer thickness The absorber layer in a PSC is sandwiched between the CTLs such that upon illumination the formed electrons and holes get captured by the

• the device performance [33][34]. Here, simulations were carried out for defect densities of 1 × 1014, 1 × 1016, and 1 × 1018 cm−3 for both HTLs (Table 4 and Figure 4). Table 4 shows that there is a decrement in all output parameters of the device with Nt; therefore, 1 × 1014 cm−3 was chosen as the

Modeling and simulation of carbon-nanocomposite-based gas sensors

• Roopa Hegde,
• Punya Prabha V,
• Shipra Upadhyay and
• Krishna S B

Beilstein J. Nanotechnol. 2025, 16, 90–96, doi:10.3762/bjnano.16.9

• settings for time-dependent and stationary analyses. In the solving phase, simulations are executed to generate results, followed by post-processing to analyse and present the outcomes in 1D and 3D plots. The sensor layer where the adsorption of the gas occurs and thus participate in detecting the CO gas

Precursor sticking coefficient determination from indented deposits fabricated by electron beam induced deposition

• Alexander Kuprava and
• Michael Huth

Beilstein J. Nanotechnol. 2025, 16, 35–43, doi:10.3762/bjnano.16.4

• parameters is key in order to obtain correct results. In turn, this indicates that FEBID deposit shape analysis in conjunction with simulations may provide a suitable approach to identify the required values for the precursor parameters. One of these precursor parameters is the sticking coefficient s. It

• estimate or initial guess in calculations or even simulations dedicated to FEBID for precursors such as WF6 [9], Me3CpPtMe [10][11][12][13][14][15], HCo3Fe(CO)12, and Nb(NMe2)3(N-t-Bu) [12], as well as tetraethyl orthosilicate (TEOS) [16]. The sticking coefficient has been determined only in the work of

Orientation-dependent photonic bandgaps in gold-dust weevil scales and their titania bioreplicates

• Norma Salvadores Farran,
• Limin Wang,
• Primoz Pirih and
• Bodo D. Wilts

Beilstein J. Nanotechnol. 2025, 16, 1–10, doi:10.3762/bjnano.16.1

• the fill fraction. Modeling confirms an increase of refractive index contrast Full-wave simulations of a {100}-oriented diamond photonic crystal with a range of refractive indices (Figure 4f) show that the reflectivity (i.e., the angle-integrated reflectance) of the idealized diamond structure with

• lattice parameter of 400 nm and a solid fill fraction of 0.44, with a refractive index of cuticular chitin [4]. Simulations of the negative template had the inverse network with a solid fill fraction of 0.56 and a refractive index between 1.55 and 2.00. Light, with wavelengths of 400–800 nm, was incident

Mechanistic insights into endosomal escape by sodium oleate-modified liposomes

• Ebrahim Sadaqa,
• Satrialdi,
• Fransiska Kurniawan and
• Diky Mudhakir

Beilstein J. Nanotechnol. 2024, 15, 1667–1685, doi:10.3762/bjnano.15.131

• measuring the colocalization of labeled liposomes with lysosomal markers, quantified using Pearson’s correlation coefficient. Lipid mixing assays assessed the potential fusogenic effect, and molecular dynamics (MD) simulations explored the interactions of protonated sodium oleate (SO) with the endosomal

• SO with endosomal membrane models. MD simulations revealed that under acidic endosomal conditions, SO is protonated to oleic acid, which integrates into the membrane, enhancing fluidity and promoting fusion events essential for cytosolic release. SO-Lipo enhance endosomal escape through a fusogenic

• complexes with liposomal components, enhancing both liposome stability and drug encapsulation. To gain deeper insight into the mechanisms underpinning SO’s potential as an endosomal escape agent, molecular dynamics (MD) simulations have emerged as an indispensable computational tool. These simulations

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

• . 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

• Simulations” explains the equations for the 0D and 2D models. Also, the hypothesis used to develop this study and the methodology for the use of COMSOL and FactSage are given. In section “Results and Discussion”, some theoretical results are compared with experimental ones. Further, the results obtained from

Natural nanofibers embedded in the seed mucilage envelope: composite hydrogels with specific adhesive and frictional properties

• Agnieszka Kreitschitz and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2024, 15, 1603–1618, doi:10.3762/bjnano.15.126

• between mucilage and substrate. Also, very recent studies involving computer simulations demonstrated the influence of different temperatures on hydrophobic–polar and hydrogen bond interactions within the mucilage envelope [150]. The adhesive strength is expressed as the maximum force per unit area [29

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