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

• technologies and advanced algorithms, researchers can automate different aspects of the materials modelling process, from data generation to model selection and parameter optimization [7][40][41]. Furthermore, automation enables the integration of experimental data with computational models, facilitating the

• calibration and validation of models and providing a more comprehensive understanding of materials behavior [10]. The automation of various modelling tasks, such as data preprocessing, model generation, and parameter optimization, through the use of advanced algorithms and software tools, streamlines

• experimental measurements, simulation results, and materials databases, into a unified model. This digital representation enables researchers to explore and analyze materials in a virtual environment, providing insights that would otherwise require extensive and time-consuming experimental testing [53][54

Polymer lipid hybrid nanoparticles for phytochemical delivery: challenges, progress, and future prospects

• Iqra Rahat,
• Pooja Yadav,
• Aditi Singhal,
• Mohammad Fareed,
• Jaganathan Raja Purushothaman,
• Mohammed Aslam,
• Raju Balaji,
• Sonali Patil-Shinde and
• Md. Rizwanullah

Beilstein J. Nanotechnol. 2024, 15, 1473–1497, doi:10.3762/bjnano.15.118

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

• /bjnano.15.117 Abstract By employing a model of nanomaterials with polymorphic phase transitions and using a thermodynamic approach to describe the effects of vacancy saturation, irradiation dose, powder dispersion, and surface energies, we demonstrate the possibility of radiation-induced phase

• transitions and the zones of radiation stability for nanoparticles. We utilize nanoparticles exhibiting transitions from the body-centered cubic α phase to the face-centered cubic β phase, and the reverse transition from β phase to α phase, as a model system for first-order phase transformations. We

• incorporate nucleation through the appearance and growth of the nucleus of a new phase, resulting in the formation of a two-phase α+β system, and we highlight the importance of accounting for nucleation. Our model study reveals that very small α-phase particles are unstable (while very small β-phase particles

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

• challenging due to its ultrafast nature. In 2022, Quach et al. presented an innovative model of a quantum battery [37]. This device comprises a DBR structure-based microcavity that encloses an organic semiconductor molecular dye, named Lumogen-Forange (LFO). The DBRs comprised 10 bilayers of SiO2/Nb2O5 in the

• 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

• distributed Bragg reflectors. Supporting Information This file contains supplementary materials related to the COMSOL simulation model builder and essential mesh parameters. It includes images of the hierarchical tree of the COMSOL model builder and mesh discretization of the PhC geometry, a table of

Nanotechnological approaches for efficient N2B delivery: from small-molecule drugs to biopharmaceuticals

• Selin Akpinar Adscheid,
• Akif E. Türeli,
• Nazende Günday-Türeli and
• Marc Schneider

Beilstein J. Nanotechnol. 2024, 15, 1400–1414, doi:10.3762/bjnano.15.113

• considered suitable and reported for N2B delivery are 200 nm and below [83], a computational study revealed that NPs with a size of 500 nm could also be deposited in the olfactory region (although to a lesser extent than the smaller NPs); however, it should be noted that the computational model only provides

• well-studied tight junction opening abilities of chitosan [85]. In another study on the mucoadhesion and permeation properties of materials, a thiolated cellulose was synthesized and used for delivering a model drug, enoxaparin. The authors reported that thiolation increased mucoadhesion by a factor of

• alternative route of administration [60]. For instance, Dhaliwal et al. presented a cationic liposomal formulation loaded with luciferase mRNA to evaluate the intranasal delivery to the brain in a murine model. Positively charged liposomes both enhance the interactions with anionic mRNA, leading to complexes

Various CVD-grown ZnO nanostructures for nanodevices and interdisciplinary applications

• The-Long Phan,
• Le Viet Cuong,
• Vu Dinh Lam and
• Ngoc Toan Dang

Beilstein J. Nanotechnol. 2024, 15, 1390–1399, doi:10.3762/bjnano.15.112

• shorter arms of ≈5 μm. The other tetrapods shown in Figure 3d, named T4, have pestle-like/cylindrical arms with unchanged diameter sizes of ≈800 nm, which were mixed with some multi-arm structures. According to the octa-twin model [42], the central nucleus is an octahedral multi-inversion twin that has

Investigation of Hf/Ti bilayers for the development of transition-edge sensor microcalorimeters

• Victoria Y. Safonova,
• Anna V. Gordeeva,
• Anton V. Blagodatkin,
• Dmitry A. Pimanov,
• Anton A. Yablokov and
• Andrey L. Pankratov

Beilstein J. Nanotechnol. 2024, 15, 1353–1361, doi:10.3762/bjnano.15.108

• temperature change, estimates of the energy resolution of the TES prototype can be made, which are summarized in the next section. Estimates of energy resolution A standard microcalorimeter consists of an absorber, a thermometer, and a thermal coupling to a thermostat. The model from which the

• time, and their temperature is determined. The applicability of this model is limited by the fact that it does not consider possible inhomogeneities of the film properties and its heating, and the relaxation process is considered as an equilibrium one. We will use the expressions given in [19] to

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

• of the ovipositor, characterized by its flexibility, strength, and the ability to penetrate tough materials with minimal force, offer a model for designing minimally invasive surgical instruments and precision technology [158]. Still in the medical field, the ovipositor’s unique properties may lead

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

• interaction of GO with tannic acid (TA) and its consequences for GO toxicity. We focused on understanding how TA interacts with GO, its impact on the material surface chemistry, colloidal stability, as well as, toxicity and biodistribution using the Caenorhabditis elegans model. Employing computational

• functionalization) [28][29][30]. In this sense, studying the interaction between TA and GO and the effects on the material toxicity is of technological and environmental relevance. The nematode Caenorhabditis elegans is a well-established in vivo model in human health science and has been considered a promising

• model in studies of environmental toxicology [31]. Because of its abundance in the environment, its important role in the decomposition and cycling of nutrients, and its sensibility to environmentally relevant concentrations of hazard products, C. elegans is considered a good environmental indicator of

Mn-doped ZnO nanopowders prepared by sol–gel and microwave-assisted sol–gel methods and their photocatalytic properties

• Cristina Maria Vlăduț,
• Crina Anastasescu,
• Silviu Preda,
• Oana Catalina Mocioiu,
• Simona Petrescu,
• Jeanina Pandele-Cusu,
• Dana Culita,
• Veronica Bratan,
• Ioan Balint and
• Maria Zaharescu

Beilstein J. Nanotechnol. 2024, 15, 1283–1296, doi:10.3762/bjnano.15.104

• –Halenda) model. Diffuse reflectance UV–vis spectra were recorded with a Perkin Elmer Lambda 35 spectrophotometer equipped with an integrating sphere. The analysis range was 200–1000 nm. Based on the Kubelka–Munk function, the collected reflectance data were transformed into absorption spectra. Eg was

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

• materials, but they can also be thermally induced. Only the latter can be simulated with the chosen FEM engine, but such models have already been developed [40][41] and should also be considered in the advanced numerical model. The analysis of internal strain in opMEMS starts with the assumption of a

• the material parameters provided by the “MEMS” library. The geometry of the model was defined by the technological design. Microfabrication artefacts were not taken into account. The model was analysed in the steady-state study. The solid mechanics and heat transfer modules were used together with the

• : energy 30 keV, current 99 pA, 1 μs dwell time, 10.5 nm pitch, 7500 passes, and beam orthogonal to the surface. Due to the effect of residual strain, the RoI was formed with large (over 1.5 μm) internal spacing (Figure 5). The strain model developed with FEM showed that the strain was the result of

Dual-functionalized architecture enables stable and tumor cell-specific SiO₂NPs in complex biological fluids

• Iris Renata Sousa Ribeiro,
• Raquel Frenedoso da Silva,
• Romênia Ramos Domingues,
• Adriana Franco Paes Leme and
• Mateus Borba Cardoso

Beilstein J. Nanotechnol. 2024, 15, 1238–1252, doi:10.3762/bjnano.15.100

• absorbance value at 562 nm, using the Thermo microplate reader (Multiskan GO model). For quantification, it was necessary to prepare an analytical curve with diluted BSA standards already included in the kit provided by the manufacturer. Analyses were performed in quintuplicate. To identify the main proteins

• centrifugation at 5000 rpm for 10 min at 4 °C (centrifuge Eppendorf, 5810R model) and supernatant removal. All hemolytic assays were prepared using a stock suspension of 10% RBCs (10 mL, in PBS). Then, a PBS solution was used to dilute functionalized and non-functionalized SiO2NPs at concentrations ranging from

• μL of supernatant was removed from each tube and transferred to a 96-well plate. The supernatant hemoglobin quantification was done by measuring the absorbance of the solution (540 nm) with a microplate reader (Thermo, Multiskan GO model). Deionized water (900 μL) and RBC stock suspension (100 μL

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

• We investigated the catalytic efficiency of the AuNPs@GluN/Alg nanocomposite in reducing organic dyes using NaBH4 as a model reaction. The persistence of toxic organic dyes poses a significant environmental hazard because of their poor biodegradability in aqueous environments [41]. The reduction

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

• driving passive NP delivery to tumors [4][5]. In this model, leaky blood vessels and a compromised lymphatic drainage system contribute to the preferential NP extravasation and accumulation within solid tumors. However, recent evidence challenges this paradigm, suggesting that NP extravasation into tumors

• 4T1 xenograft breast cancer model. Their findings revealed that actively targeted 3 nm NPs produced a sixfold higher level of tumor retention compared to non-targeted counterparts. In contrast, the corresponding improvement in tumor retention was only 1.15-fold in the case of the larger NPs. This

• biological processes are dynamically regulated [152][153]. Consequently, it becomes important to extend the characterization beyond binding affinity and include the examination of binding kinetics between targeted usNPs and their receptors [59]. For a simple one-step binding model, KD = koff/kon and tr = 1

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

• 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

• in sample temperature The previously reported model [16] is used to estimate the ion beam-induced changes in sample temperatures. A detailed description of the model is given in the previous publication [17]. The derived Equation 1 qualitatively suggests that reducing the ion energy (set by the

• temperature of ΔTskin = 7.5 K. The model predicts that much less heat damage will occur when using 5 keV energy ions despite using nanoampere range currents. This is in good agreement with the numerical modelling results and COMSOL simulations. Table 2 below shows the calculated results for 5 keV ions for

Synthesis, characterization and anticancer effect of doxorubicin-loaded dual stimuli-responsive smart nanopolymers

• Ömür Acet,
• Pavel Kirsanov,
• Burcu Önal Acet,
• Inessa Halets-Bui,
• Dzmitry Shcharbin,
• Şeyda Ceylan Cömert and
• Mehmet Odabaşı

Beilstein J. Nanotechnol. 2024, 15, 1189–1196, doi:10.3762/bjnano.15.96

• 7.4 and the fast release at pH 6.0, that is, under acidic conditions typical for cancer environments, is an advantage of our complex. If we compare the nanocomplex with Doxil, we can find similar features. A mechanistic model of DOX release from Doxil showed that DOX is released up to 19 h [39]. In

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

• solvation model within DFTB3. The study considered the chemotherapy drugs isolated and interacting with pristine C60 fullerene as well as its carboxylic acid derivative C60–COOH. Eight initial drug–fullerene structures were proposed to obtain their global optimization by means of DFTB3. The drugs were

• algorithm [50][51]. It was also used to obtain the most significant quantum descriptors used in each model. Extra Trees, an abbreviation of “extremely randomized trees”, is a mathematical method used to estimate a relationship between data and the covariates [52]. The Extra Trees algorithm creates many

• function mode to accelerate the discovery of the hyperparameters [53]. All the above was used through the AutoAI tool within IBM Watson, an automatized routine to select the model with the best performance among those available in the platform. Since this method does not produce exportable mathematical

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

• ][50][51], while all the simulation parameters for Ge2Se2 have been derived from the DFT calculations as discussed in the previous section. All simulation parameters are summarized in Table 1 Performance estimation Using the proposed model, we have estimated the performance of the solar cell in terms

• (LDA) [67] or generalized gradient approximation (GGA) [68] for modeling the exchange–correlation. Hence, for greater accuracy, we have used the Perdew–Burke–Ernzerhof (PBE) [69] and Heyd–Scuseria–Ernzerhof (HSE06) [70] functionals to model the exchange–correlation interactions with a screening

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

• Supratik Kar and
• Siyun Yang

Beilstein J. Nanotechnol. 2024, 15, 1142–1152, doi:10.3762/bjnano.15.93

• of their unique properties. However, their size, surface area, and reactivity can cause toxicity, potentially leading to oxidative stress, inflammation, and cellular or DNA damage. In this study, a nano-quantitative structure–toxicity relationship (nano-QSTR) model was initially developed to assess

• model, a nano-quantitative read across structure–toxicity relationship (nano-qRASTR) model was created. This model integrated read-across descriptors with modeled descriptors from the nano-QSTR approach. The nano-qRASTR model, featuring three attributes, outperformed the previously reported simple QSTR

• model, despite having one less MONP. This study highlights the effective utilization of the nano-qRASTR algorithm in situations with limited data for modeling, demonstrating superior goodness-of-fit, robustness, and predictability (R2 = 0.81, Q2LOO = 0.70, Q2F1/R2PRED = 0.76) compared to simple QSTR

Photocatalytic methane oxidation over a TiO₂/SiNWs p–n junction catalyst at room temperature

• Qui Thanh Hoai Ta,
• Luan Minh Nguyen,
• Ngoc Hoi Nguyen,
• Phan Khanh Thinh Nguyen and
• Dai Hai Nguyen

Beilstein J. Nanotechnol. 2024, 15, 1132–1141, doi:10.3762/bjnano.15.92

• Aderson’s model [39]. The photogenerated electrons tend to produce C2H6, C3H8, and H2 from H+. The photogenerated holes at the VBM of TiO2 create oxidized intermediates and H+ [59][60][61]. The whole process can be expressed by the S-scheme mechanism, as follows: at the CB of n-type TiO2 and at the VB of

Recent updates in applications of nanomedicine for the treatment of hepatic fibrosis

• Damai Ria Setyawati,
• Fransiska Christydira Sekaringtyas,
• Riyona Desvy Pratiwi,
• A’liyatur Rosyidah,
• Rohimmahtunnissa Azhar,
• Nunik Gustini,
• Gita Syahputra,
• Idah Rosidah,
• Etik Mardliyati,
• Tarwadi and
• Sjaikhurrizal El Muttaqien

Beilstein J. Nanotechnol. 2024, 15, 1105–1116, doi:10.3762/bjnano.15.89

• model, the efficient intrahepatic delivery of R406-PLGA NPs ameliorated liver inflammation, fibrosis, and hepatic steatosis, probably because of improved pharmacokinetics and bioavailability of R406. Despite its favorable toxicity profile, only 19 drug formulations based on PLGA have been approved by

• effects of TiO2 NPs, with diameters around 20 and 200 nm, and SiO2 NPs on proliferation, fibrosis, adhesion, and migration of LX-2 cells as a model of HSC activation were studied. The results show that the internalization of both TiO2 NPs and SiO2 NPs suppressed classical outcomes of cellular fibrosis

Unveiling the potential of alginate-based nanomaterials in sensing technology and smart delivery applications

• Shakhzodjon Uzokboev,
• Khojimukhammad Akhmadbekov,
• Ra’no Nuritdinova,
• Salah M. Tawfik and
• Yong-Ill Lee

Beilstein J. Nanotechnol. 2024, 15, 1077–1104, doi:10.3762/bjnano.15.88

• carrier protected drugs from the gastric environment and provided the complete release of model drugs in intestinal fluid. In addition, the prepared matrix has zero toxicity and high biocompatibility. Sensing applications Alginate-based nanoparticles for sensor technology Alginate nanoparticles have

Signal generation in dynamic interferometric displacement detection

• Knarik Khachatryan,
• Simon Anter,
• Michael Reichling and
• Alexander von Schmidsfeld

Beilstein J. Nanotechnol. 2024, 15, 1070–1076, doi:10.3762/bjnano.15.87

• structure. By the fit of a model to the measured time-domain signal, all parameters governing the interferometric displacement signal can precisely be determined. It is demonstrated, that such an analysis specifically allows for the calibration of the cantilever oscillation amplitude with 2% accuracy

• regime characterized by a low Fabry–Pérot enhancement factor [12]. To obtain a model description of the interference light intensity at the detector, we virtually place the detector inside the fiber at its end and consider the electric field of the incident light beam Einc at this position, the electric

• a reflectivity of Rf = 0.04. The fourth end of the 3 dB coupler is connected to the detector, which is a photoreceiver (model HBPR-200M-30K-SI-FC, FEMTO Messtechnik, Berlin, Germany) converting the incoming light power into a voltage signal. The photoreceiver allows for high-sensitivity low-noise

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

• oxygen functionalities (hydroxy, epoxy, carbonyl, and carboxylic groups) arranged according to the Lerf–Klinowski model [45]. GO is generally produced through chemical oxidation and exfoliation of graphite flakes with different protocols to tune the oxygen content [46][47]. The defective structure of GO

Bolometric IR photoresponse based on a 3D micro-nano integrated CNT architecture

• Yasameen Al-Mafrachi,
• Sandeep Yadav,
• Sascha Preu,
• Jörg J. Schneider and
• Oktay Yilmazoglu

Beilstein J. Nanotechnol. 2024, 15, 1030–1040, doi:10.3762/bjnano.15.84

• ), model HMS 564, an oscilloscope (Tektronix TDS), and a lock-in amplifier (Stanford Research Systems SR510), as shown in Figure 4c,d. The oscilloscope data was read by a computer. The responsivity of the CNT-based microbolometer was characterized using a continuous-wave laser source emitting radiation at