Beilstein Journal of Nanotechnology最新文献_第8页

AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives. 用人工智能辅助模型预测用 C60 富勒烯衍生物修饰的化疗药物。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-09-19 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.95

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

{"title":"AI-assisted models to predict chemotherapy drugs modified with C60 fullerene derivatives.","authors":"Jonathan-Siu-Loong Robles-Hernández, Dora Iliana Medina, Katerin Aguirre-Hurtado, Marlene Bosquez, Roberto Salcedo, Alan Miralrio","doi":"10.3762/bjnano.15.95","DOIUrl":"https://doi.org/10.3762/bjnano.15.95","url":null,"abstract":"Employing quantitative structure-activity relationship (QSAR)/ quantitative structure-property relationship (QSPR) models, this study explores the application of fullerene derivatives as nanocarriers for breast cancer chemotherapy drugs. Isolated drugs and two drug-fullerene complexes (i.e., drug-pristine C60 fullerene and drug-carboxyfullerene C60-COOH) were investigated with the protein CXCR7 as the molecular docking target. The research involved over 30 drugs and employed Pearson's hard-soft acid-base theory and common QSAR/QSPR descriptors to build predictive models for the docking scores. Energetic descriptors were computed using quantum chemistry at the density functional-based tight binding DFTB3 level. The results indicate that drug-fullerene complexes interact more with CXCR7 than isolated drugs. Specific binding sites were identified, with varying locations for each drug complex. Predictive models, developed using multiple linear regression and IBM Watson artificial intelligence (AI), achieved mean absolute percentage errors below 12%, driven by AI-identified key variables. The predictive models included mainly quantitative descriptors collected from datasets as well as computed ones. In addition, a water-soluble fullerene was used to compare results obtained by DFTB3 with a conventional density functional theory approach. These findings promise to enhance breast cancer chemotherapy by leveraging fullerene-based drug nanocarriers.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1170-1188"},"PeriodicalIF":2.6,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11420546/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142340410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Quantum-to-classical modeling of monolayer Ge₂Se₂ and its application in photovoltaic devices. 单层 Ge2Se2 的量子到经典模型及其在光伏设备中的应用。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-09-11 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.94

Anup Shrivastava, Shivani Saini, Dolly Kumari, Sanjai Singh, Jost Adam

{"title":"Quantum-to-classical modeling of monolayer Ge2Se2 and its application in photovoltaic devices.","authors":"Anup Shrivastava, Shivani Saini, Dolly Kumari, Sanjai Singh, Jost Adam","doi":"10.3762/bjnano.15.94","DOIUrl":"https://doi.org/10.3762/bjnano.15.94","url":null,"abstract":"Since the discovery of graphene in 2004, the unique properties of two-dimensional materials have sparked intense research interest regarding their use as alternative materials in various photonic applications. Transition metal dichalcogenide monolayers have been proposed as transport layers in photovoltaic cells, but the promising characteristics of group IV-VI dichalcogenides are yet to be thoroughly investigated. This manuscript reports on monolayer Ge2Se2 (a group IV-VI dichalcogenide), its optoelectronic behavior, and its potential application in photovoltaics. When employed as a hole transport layer, the material fosters an 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-k dispersion reveals the investigated material's key electronic properties. The calculations reveal a direct bandgap of 1.12 eV for monolayer Ge2Se2. We further extract critical optical parameters using the Kubo-Greenwood formalism and Kramers-Kronig relations. A significantly large absorption coefficient and a high dielectric constant inspired the design of a monolayer Ge2Se2-based solar cell, exhibiting a high open circuit voltage of V oc = 1.11 V, a fill factor of 87.66%, and more than 28% power conversion efficiency at room temperature. Our findings advocate monolayer Ge2Se2 for various optoelectronic devices, including next-generation solar cells. The hybrid quantum-to-macroscopic methodology presented here applies to broader classes of 2D and 3D materials and structures, showing a path to the computational design of future photovoltaic materials.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1153-1169"},"PeriodicalIF":2.6,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11406054/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142279979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles. 引入第三代元素周期表描述符，对金属氧化物纳米颗粒的斑马鱼毒性进行纳米-qRASTR建模。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-09-10 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.93

Supratik Kar, Siyun Yang

{"title":"Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles.","authors":"Supratik Kar, Siyun Yang","doi":"10.3762/bjnano.15.93","DOIUrl":"https://doi.org/10.3762/bjnano.15.93","url":null,"abstract":"Metal oxide nanoparticles (MONPs) are widely used in medicine and environmental remediation because 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 zebrafish toxicity for 24 MONPs. Previously established 23 first- and second-generation periodic table descriptors, along with five newly proposed third-generation descriptors derived from the periodic table, were employed. Subsequently, to enhance the quality and predictive capability of the nano-QSTR 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 (R 2 = 0.81, Q 2 LOO = 0.70, Q 2 F1/R 2 PRED = 0.76) compared to simple QSTR models. Finally, the developed nano-qRASTR model was applied to predict toxicity data for an external dataset comprising 35 MONPs, addressing gaps in zebrafish toxicity assessment.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1142-1152"},"PeriodicalIF":2.6,"publicationDate":"2024-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11406052/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142279977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Photocatalytic methane oxidation over a TiO₂/SiNWs p-n junction catalyst at room temperature. 室温下 TiO2/SiNWs p-n 结催化剂的光催化甲烷氧化作用。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-09-02 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.92

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

{"title":"Photocatalytic methane oxidation over a TiO2/SiNWs p-n junction catalyst at room temperature.","authors":"Qui Thanh Hoai Ta, Luan Minh Nguyen, Ngoc Hoi Nguyen, Phan Khanh Thinh Nguyen, Dai Hai Nguyen","doi":"10.3762/bjnano.15.92","DOIUrl":"https://doi.org/10.3762/bjnano.15.92","url":null,"abstract":"Rapid recombination of charge carriers in semiconductors is a main drawback for photocatalytic oxidative coupling of methane (OCM) reactions. Herein, we propose a novel catalyst by developing a p-n junction titania-silicon nanowires (TiO2/SiNWs) heterostructure. The structure is fabricated by atomic layer deposition 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 forces generated charge carriers to move in opposite directions and suppresses charge recombination. Besides, surface morphology and optical properties of the the p-n TiO2/SiNWs catalyst are also beneficial for the photocatalytic activity. It is expected that the results of this study will provide massive guidance in synthesizing an efficient photocatalyst for CH4 conversion under mild conditions.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1132-1141"},"PeriodicalIF":2.6,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11403797/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142279978","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Local work function on graphene nanoribbons. 石墨烯纳米带的局部功函数

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-08-29 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.91

Daniel Rothhardt, Amina Kimouche, Tillmann Klamroth, Regina Hoffmann-Vogel

引用次数: 0

Direct electron beam writing of silver using a β-diketonate precursor: first insights. 使用β-二酮酸酯前驱体的直接电子束写银：初探。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-08-26 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.90

Katja Höflich, Krzysztof Maćkosz, Chinmai S Jureddy, Aleksei Tsarapkin, Ivo Utke

{"title":"Direct electron beam writing of silver using a β-diketonate precursor: first insights.","authors":"Katja Höflich, Krzysztof Maćkosz, Chinmai S Jureddy, Aleksei Tsarapkin, Ivo Utke","doi":"10.3762/bjnano.15.90","DOIUrl":"10.3762/bjnano.15.90","url":null,"abstract":"Direct electron beam writing is a powerful tool for fabricating complex nanostructures in a single step. The electron beam locally cleaves the molecules of an adsorbed gaseous precursor to form a deposit, similar to 3D printing but without the need for a resist or development step. Here, we employ for the first time a silver β-diketonate precursor for focused electron beam-induced deposition (FEBID). The used compound (hfac)AgPMe3 operates at an evaporation temperature of 70-80 °C and is compatible with commercially available gas injection systems used in any standard scanning electron microscope. Growth of smooth 3D geometries could be demonstrated for tightly focused electron beams, albeit with low silver content in the deposit volume. The electron beam-induced deposition proved sensitive to the irradiation conditions, leading to varying compositions of the deposit and internal inhomogeneities such as the formation of a layered structure consisting of a pure silver layer at the interface to the substrate covered by a deposit layer with low silver content. Imaging after the deposition process revealed morphological changes such as the growth of silver particles on the surface. While these effects complicate the application for 3D printing, the unique deposit structure with a thin, compact silver film beneath the deposit body is interesting from a fundamental point of view and may offer additional opportunities for applications.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1117-1124"},"PeriodicalIF":2.6,"publicationDate":"2024-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11368048/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142118903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recent updates in applications of nanomedicine for the treatment of hepatic fibrosis. 应用纳米药物治疗肝纤维化的最新进展。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-08-23 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.89

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

{"title":"Recent updates in applications of nanomedicine for the treatment of hepatic fibrosis.","authors":"Damai Ria Setyawati, Fransiska Christydira Sekaringtyas, Riyona Desvy Pratiwi, A'liyatur Rosyidah, Rohimmahtunnissa Azhar, Nunik Gustini, Gita Syahputra, Idah Rosidah, Etik Mardliyati, Tarwadi, Sjaikhurrizal El Muttaqien","doi":"10.3762/bjnano.15.89","DOIUrl":"10.3762/bjnano.15.89","url":null,"abstract":"Over recent decades, nanomedicine has played an important role in the enhancement of therapeutic outcomes compared to those of conventional therapy. At the same time, nanoparticle drug delivery systems offer a significant reduction in side effects of treatments by lowering the off-target biodistribution of the active pharmaceutical ingredients. Cancer nanomedicine represents the most extensively studied nanotechnology application in the field of pharmaceutics and pharmacology since the first nanodrug for cancer treatment, liposomal doxorubicin (Doxil®), has been approved by the FDA. The advancement of cancer nanomedicine and its enormous technological success also included various other target diseases, including hepatic fibrosis. This confirms the versatility of nanomedicine for improving therapeutic activity. In this review, we summarize recent updates of nanomedicine platforms for improving therapeutic efficacy regarding liver fibrosis. We first emphasize the challenges of conventional drugs for penetrating the biological barriers of the liver. After that, we highlight design principles of nanocarriers for achieving improved drug delivery of antifibrosis drugs through passive and active targeting strategies.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1105-1116"},"PeriodicalIF":2.6,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11346304/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142071915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unveiling the potential of alginate-based nanomaterials in sensing technology and smart delivery applications. 揭示海藻酸盐纳米材料在传感技术和智能传输应用中的潜力。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-08-22 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.88

Shakhzodjon Uzokboev, Khojimukhammad Akhmadbekov, Ra'no Nuritdinova, Salah M Tawfik, Yong-Ill Lee

{"title":"Unveiling the potential of alginate-based nanomaterials in sensing technology and smart delivery applications.","authors":"Shakhzodjon Uzokboev, Khojimukhammad Akhmadbekov, Ra'no Nuritdinova, Salah M Tawfik, Yong-Ill Lee","doi":"10.3762/bjnano.15.88","DOIUrl":"10.3762/bjnano.15.88","url":null,"abstract":"Sensors are applied to many fields nowadays because of their high sensitivity, low cost, time-saving, user-friendly, and excellent selectivity. Current biomedical and pharmaceutical science has one focus on developing nanoparticle-based sensors, especially biopolymeric nanoparticles. Alginate is a widely used biopolymer in a variety of applications. The hydrogel-forming characteristic, the chemical structure with hydroxy and carboxylate moieties, biocompatibility, biodegradability, and water solubility of alginate have expanded opportunities in material and biomedical sciences. Recently, research on alginate-based nanoparticles and their applications has begun. These materials are gaining popularity because of their wide usage potential in the biomedical and pharmaceutical fields. Many review papers describe applications of alginate in the drug delivery field. The current study covers the structural and physicochemical properties of alginate-based nanoparticles. The prospective applications of alginate-based nanomaterials in various domains are discussed, including drug delivery and environmental sensing applications for humidity, heavy metals, and hydrogen peroxide. Moreover, biomedical sensing applications of alginate-based nanoparticles regarding various analytes such as glucose, cancer cells, pharmaceutical drugs, and human motion will also be reviewed in this paper. Future research scopes highlight existing challenges and solutions.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1077-1104"},"PeriodicalIF":2.6,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11346306/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142071917","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Signal generation in dynamic interferometric displacement detection. 动态干涉位移检测中的信号生成。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-08-20 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.87

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

引用次数: 0

Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP. 波长和液体对通过皮秒激光烧蚀形成银、金、银/金纳米粒子的影响以及基于 SERS 的 DMMP 检测。

IF 2.6 4区材料科学

Beilstein Journal of Nanotechnology Pub Date : 2024-08-19 eCollection Date: 2024-01-01 DOI: 10.3762/bjnano.15.86

Sree Satya Bharati Moram, Chandu Byram, Venugopal Rao Soma

{"title":"Effect of wavelength and liquid on formation of Ag, Au, Ag/Au nanoparticles via picosecond laser ablation and SERS-based detection of DMMP.","authors":"Sree Satya Bharati Moram, Chandu Byram, Venugopal Rao Soma","doi":"10.3762/bjnano.15.86","DOIUrl":"10.3762/bjnano.15.86","url":null,"abstract":"The present study investigates the effects of input wavelength (1064, 532, and 355 nm) and surrounding liquid environment (distilled water and aqueous NaCl solution) on the picosecond laser ablation on silver (Ag), gold (Au), and Ag/Au alloy targets. The efficacy of the laser ablation technique was meticulously evaluated by analyzing the ablation rates, surface plasmon resonance peak positions, and particle size distributions of the obtained colloids. The nanoparticles (NPs) were characterized using the techniques of UV-visible absorption, transmission electron microscopy, and energy-dispersive X-ray spectroscopy. Furthermore, NPs of various sizes ranging from 6 to 35 nm were loaded onto a filter paper by a simple and effective drop-casting approach to achieve flexible surface-enhanced Raman spectroscopy (SERS) substrates/sensors. These substrates were tested using a simple, portable Raman device to identify various hazardous chemicals (malachite green, methyl salicylate, and thiram). The stability of the substrates was also systematically investigated by determining the decay percentages in the SERS signals over 60 days. The optimized SERS substrate was subsequently employed to detect chemical warfare agent (CWA) simulants such as methyl salicylate (a CWA simulant for sulfur mustard) and dimethyl methyl phosphonate (has some structural similarities to the G-series nerve agents) at different laser excitations (325, 532, and 633 nm). A notably higher SERS efficiency for CWA simulants was observed at a 325 nm Raman excitation. Our findings reveal that a higher ablation yield was observed at IR irradiation than those obtained at the other wavelengths. A size decrease of the NPs was noticed by changing the liquid environment to an electrolyte. These findings have significant implications for developing more efficient and stable SERS substrates for chemical detection applications.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":"15 ","pages":"1054-1069"},"PeriodicalIF":2.6,"publicationDate":"2024-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11346305/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142071914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0