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

• , Turin, Corso Duca degli Abruzzi 24, Italy 10.3762/bjnano.15.119 Abstract This perspective article explores the convergence of advanced digital technologies, including high-performance computing (HPC), artificial intelligence, machine learning, and sophisticated data management workflows. The primary

• digital methodologies in advanced research. Keywords: artificial intelligence; high-performance computing; HPC; machine learning; materials modelling; multiscale modelling; nanomaterials; semantic data management; Introduction Digital technologies have ushered in a new era of materials science, enabling

• 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

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

• compatibility with established technologies (the semiconductor industry can adopt it to enhance the performance of devices) [28]. Strain can be introduced in graphene using different methods, namely, by exploiting a mismatch in thermal expansion between graphene and the underlying substrate, by transferring

Ion-induced surface reactions and deposition from Pt(CO)₂Cl₂ and Pt(CO)₂Br₂

• Mohammed K. Abdel-Rahman,
• Patrick M. Eckhert,
• Atul Chaudhary,
• Johnathon M. Johnson,
• Jo-Chi Yu,
• Lisa McElwee-White and
• D. Howard Fairbrother

Beilstein J. Nanotechnol. 2024, 15, 1427–1439, doi:10.3762/bjnano.15.115

• performance of Pt(CO)2Cl2 and Pt(CO)2Br2 as Pt precursors and comparing the differences in H2+-, He+-, and Ar+-induced Pt deposition. To determine precursor and ion identity effects on the deposition mechanism, we employ a surface analysis approach under UHV conditions to determine the ion-induced

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

• manipulate the transmission of light modes, similar to how nanostructures have been utilized to regulate electron-related phenomena. Here we study the optical performance of a one-dimensional stacked photonic crystal based on LN and TiO2/SiO2. We studied the quarter wavelength multi-layered stack using

• applications. Moreover, its platform with established fabrication techniques guarantees consistent device performance. Finally, the potential for integration with other photonic components on a single chip, coupled with its CMOS compatibility, paves the way for highly sophisticated photonic integrated circuits

• "super-emission" scales with the system size, meaning larger systems shine brighter. The reverse phenomenon (i.e., superabsorption [35][36]) enhances light absorption for larger systems and holds promise for creating high-performance quantum batteries. However, directly observing superabsorption is

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

• electronic/optoelectronic devices, energy storage/generation systems, and renewable energy conversion devices with high performance and low-power consumption [1][2][3]. In comparison to semiconductors, ZnO has attracted much more attention. This is due to ZnO having outstanding semiconductor behaviours in

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

• lead to a high-efficiency photoelectric conversion that has the potential to surpasses the Shockley–Queisser limit [24][31][32][33][34]. In this regard, constructing 2D vdW semiconductors with OOP polarization and moderate bandgap holds great promise for high-performance self-powered BPVE devices. More

• deposited onto the heterojunctions through metal thermal evaporation. Material and performance characterization The optical images of heterojunctions were obtained using a microscope (ZEISS, Axio Scope A1). The SHG and PL measurements were performed by using a scanning confocal microscope (WITec, alpha 300R

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

• and durability. For instance, low-friction coatings inspired by Hymenoptera cuticles can be applied to materials to reduce wear and tear, thereby enhancing performance, and extending the lifespan of the material. Surface roughness can have beneficial effects on the overall aerodynamic characteristics

• modulus [61]. Understanding the mechanical properties and composition of leafcutter ant mandibles could offer valuable insights into biomimetic design principles, potentially inspiring the development of innovative tools and instruments with enhanced performance and adaptability for various applications

• [62][63]. Recently, the mandibles of leafcutter ants have inspired the design of a biomimetic stubble-cutting device, showcasing excellent performance and potential applications in agriculture [64]. Ant mandibles offer valuable inspiration for the enhancement of medical tools and devices. For instance

Nanoarchitectonics with cetrimonium bromide on metal nanoparticles for linker-free detection of toxic metal ions and catalytic degradation of 4-nitrophenol

• Akash Kumar and
• Raja Gopal Rayavarapu

Beilstein J. Nanotechnol. 2024, 15, 1312–1332, doi:10.3762/bjnano.15.106

• , metal composition, centrifugation, and NaOH amount, were investigated for their impact on the performance of CTAB-capped nanoparticles in heavy metal detection and 4-NP degradation. CTAB-Au nanospheres demonstrated limited heavy metal ion detection capability but exhibited remarkable efficiency in

• performance were available using CTAB-capped gold or silver nanoparticles. Unfortunately, only very few studies described CTAB-capped nanoparticles as detection and catalytic systems without surface modifications, linkers, or buffers because of the strong binding of CTAB on the nanoparticle surface. Designing

• . Quantification of CTAB through UHPLC The quantification of bound CTAB on the nanoparticles’ surface was analyzed using ultrahigh-performance liquid chromatography (UHPLC; Shimadzu, Nexera, Tokyo, Japan). The chromatography system equipped with an SPD-M20A photodiode array (PDA) detector with a wavelength range

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

• -structural characterizations of the resulting materials and investigates their photocatalytic performance for the mineralization of oxalic acid in aqueous solutions under simulated solar irradiation. Results and Discussion As-prepared samples The synthesis process involved the preparation of precursor

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

• of dyes, such as 4-nitrophenol (4-NiP) to harmless 4-aminophenol, a precursor for the synthesis of drugs like paracetamol and phenacetin, shows promise for producing dyes, cosmetics, and pharmaceuticals [27]. Plasmonic MNPs enhance catalytic performance by absorbing both dye molecules and BH4− ions

• nanoparticles is anticipated to impart excellent catalytic performance in the reduction of organic dyes. Thermal properties of blank and AuNPs@GluN/Alg nanocomposites were assessed through TGA measurements in an airflow of 20 mL/min and a heating rate of 10 °C/min (Figure 3D). Similar kinds of thermal behavior

• cycle, with 70% and 80% retention, respectively. These findings underscore the effectiveness of AuNPs@GluN/Alg in facilitating the recyclable reduction of 2-NiP. A comparison of MNPs–alginate-based catalysts shows that the AuNPs@GluN/Alg nanocatalyst significantly enhanced catalytic performance in the

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

• demonstrate favorable tumor penetration and intratumoral diffusion. Active targeting strategies, incorporating ligands for specific tumor receptor binding, serve to further enhance usNP tumor selectivity and therapeutic performance. Numerous preclinical studies have already demonstrated the potential of

• [10][11][12]. Reasons for the poor clinical performance of passive tumor targeting are the considerable heterogeneity of the EPR effect in humans, alongside the restricted diffusion of NPs across the dense tumor stroma [4][5][13][14]. Reasons for the limited performance of active targeting include its

• incorporation of active targeting strategies is expected to further enhance the selectivity and performance of usNPs for cancer treatment. By designing usNPs to target surface receptors on cancer cells, tumor retention can be improved by minimizing particle intravasation back to tumor blood vessels. Active

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

• was highest at 41 °C and pH 7.4 (Figure 4B). The temperature and pH sensitivity eliminates the need for other external stimuli. The time-dependent DOX release experiments conducted here under different conditions demonstrated that the dual response of the SNPs may improve the DD performance compared

• effective release of active ingredients. The design of the release conditions of the drug, as well as the encapsulation, are critical because of the low solubility of cancer drugs. Smart nanopolymeric platforms exhibit good in vitro or in vivo DR performance at various drug loading levels. The results here

• show that the response of polymeric nanoplatforms to dual/multiple stimuli can further improve DD performance compared to nanoplatform systems that are responsive to only one stimulus. Temperature- and pH-sensitive nanopolymers were synthesized and characterized by FTIR, SEM, and zeta potential

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

• 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

• metrics and to determine the most accurate models between methodologies. The metrics proposed to evaluate the performance of the predictive models were mean squared error (MSE), mean absolute percentage error (MAPE), mean absolute error (MAE), and root mean squared error (RMSE). These metrics were

• performance offered by the Extra Trees algorithm of Watson AI, a comparison with a family of MLR models was made. Supporting Information File 1 contains the cross-validation for all reported MLR models. Table S2 (Supporting Information File 1) shows the docking scores obtained for the validation set by using

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

• -term instability, poor device scalability, and the use of toxic compounds, have yet to be resolved [6]. Recent advancements have seen the integration of two-dimensional (2D) materials with PSCs, opening new avenues for enhancing their performance and addressing current challenges with the PSCs [7][8

• ]. Integrating 2D materials in PSCs can improve their performance. The 2D materials can provide protective layers that work like a shield to the perovskite materials to protect them from environmental degradation caused by moisture and oxygen and provide better device scalability to the PSCs, which makes large

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

• ; Introduction Nanomaterials, which are defined as materials that fall in the range of 1–100 nanometers two-dimensionally, are commonly used in the fields of biomedicine, catalysis, and electricity because of their stable and unique performance, small size, and large surface area [1]. Nanomaterials encompass a

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

• of TiO2 on p-type SiNWs. The TiO2/SiNWs heterostructure exhibited an outstanding OCM performance under simulated solar light irradiation compared to the single components. This enhanced efficiency was attributed to the intrinsic electrical field formed between n-type TiO2 and p-type SiNWs, which

• photocatalytic efficiency. For years, doping of metal nanoparticles (NPs) into a semiconductor matrix has been extensively studied to enhance photocatalytic CH4 oxidation performance. Metal NPs in, for example, Au/TiO2, Au@Pd/ZnO, and Pt@Cu/TiO2 composites act as electron scavenger centers and own more free

• recorded in a batch reactor under different wavelengths of light. As shown in Figure 6b, no products were detected under the visible-light irradiation. The photocatalytic performance under UV illumination was significantly lower than that under full illumination. Figure 7 shows the recyclability of the p–n

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

• performance in glucose detection. For instance, the surface of alginate-based nanoparticles can be modified with specific receptors or ligands that selectively bind to glucose molecules, improving the sensitivity and selectivity of the biosensor. Moreover, alginate-based nanoparticles have the potential for

Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP

• Sree Satya Bharati Moram,
• Chandu Byram and
• Venugopal Rao Soma

Beilstein J. Nanotechnol. 2024, 15, 1054–1069, doi:10.3762/bjnano.15.86

• ], Au NPs on electrospun polymer nanofibers [33], and alloy Ag/Au NPs on filter paper [44]. However, the size-dependent SERS performance of NPs over time needed to be investigated, and the optimization of substrates, depending on their stability over time, was aimed to be studied. This study

• wavelengths and media. Subsequently, a flexible SERS substrate was developed by depositing 18 types of NPs produced onto a filter paper. It was found that substrates containing NPs generated at 1064 nm laser wavelength exhibited prominent performance, characterized by higher yield and larger particle size

• the laser beam was ensured using mirrors explicitly chosen for their optimal performance within the respective wavelength ranges. The laser beam was guided towards the processing region by mirrors and eventually focused on the sample surface by a lens of focal length (f) ≈10 cm at normal incidence

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

• production of nanocarbon-reinforced materials is paving the way for a new era of tissue engineering thanks to their application as high-performance biocompatible scaffolds [14][15] and implantable devices [16][17]. The key features of these materials should be compatible with the complexity of biological

• in Figure 1. Review Nanostructured carbon-containing materials at biological interfaces Interfaces between artificial and biological environments play a critical role for the design and long-term performance of any artificial implant [25][26]. The interface between an implant and the biological

• formation, suggesting that, in the specific case, NDs act only as protective layer rather than influencing the immunological response. GO-modified surfaces exhibited better performance in tuning the immunological response, as reported by El-Kamel et al. [93], who coated AZ91E Mg alloy staples used for

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

• resistance (TCR). These properties are advantageous for new bolometric sensors with high voltage responsivity and broadband absorption from the infrared (IR) to the terahertz spectrum. Preliminary performance evaluations have shown current and voltage responsivities of 2 mA/W and 30 V/W, respectively, in

• ][8][9][10]. This performance is based on the high absorption of VACNTs coupled with their low reflectance over this broad spectrum. Vertical alignment and distribution of the CNTs are critical to achieving such efficient absorption, making VACNTs effective blackbody analogs for broad-spectrum

• measurements. The true performance of the original M-shaped CNT block with higher TCR, higher voltage, and higher current responsivity could be demonstrated. In this work, new noise measurements were performed and compared for both configurations. The new configuration 2 is superior regarding the optimization

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

• . The temperature dependence of the average surface potential energy per atom for Au and Pt NPs is shown in the last figure. Supporting Information File 10: Additional figures. Acknowledgements This work was supported by computing time awarded on the Cyclone supercomputer of the High Performance

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

• to detect a wide range of biomolecules, such as proteins, DNA, and antibodies. This article presents a comprehensive review of advancements in the architectures of FET-based biosensors aiming to enhance device performance in terms of sensitivity, detection time, and selectivity. The review

• emerging structures of FET-based biosensors is important for the design of future nanoscale FET-biosensors for different applications. There are a few reviews published regarding FET-based biosensors [56][57][58][59]. Most of these works are focused on the materials-based performance optimization of FET

• ]. Figure 5 shows the 2D representation of the structure of a silicon HG NT JL FET-based biosensor. In this case, the full architecture of a nanotube FET has been used to design high performance biosensors. There are two types of gate cavity: the inner gate cavity and the outer gate cavity, as shown in

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

• excellent academic work by groups all around the world in this subfield, the economic value and impact of these materials is somewhat underwhelming. The question for the field is whether it should have a scientific and engineering focus to create every greater performance and understanding of the materials

• compared to all other reversible bonds. So, when biomimetic adhesives are applied as tape, reversible adhesives, or fasteners, they are competing in a crowded marketplace in which they do not have clearly superior performance to overcome incumbent advantage. Therefore, we must think outside the box in

• enhancing the manufacturability and adhesion performance of these adhesives [19] as have others since then [20] because commercial viability needs production rates and cost per part on par with hook and loop fasteners at a minimum. My work with biomimetic adhesives was begun in 2008 at Simon Fraser

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

• structure of such substrates is more prone to generating twinning boundaries with hexagonally close-packed (HCP) phases during the deformation process, which enables better performance in low-temperature environments, such as industry in cold areas and aerospace. Ke et al. fabricated a high-quality MEA

Identification of structural features of surface modifiers in engineered nanostructured metal oxides regarding cell uptake through ML-based classification

• Indrasis Dasgupta,
• Totan Das,
• Biplab Das and
• Shovanlal Gayen

Beilstein J. Nanotechnol. 2024, 15, 909–924, doi:10.3762/bjnano.15.75

• had an absolute difference greater than or equal to 0.39 and 0.19, respectively. The specific values were determined through empirical analysis, ensuring that the selected descriptors provide the best predictive performance for each cell line. ML model development and analysis Four classification

• the highest performance for the PaCa2 cell line, while the support vector classifier (SVC) model demonstrated superior performance for the HUVEC cell line. The linear discriminant analysis (LDA) model performed best for the U937 cell line. Figure 6A–F depicts the ROC curves for the compounds in the