Pub Date : 2024-08-12eCollection Date: 2024-01-01DOI: 10.3762/bjnano.15.83
Kirsten Sandvig, Tore Geir Iversen, Tore Skotland
In this article we discuss how nanoparticles (NPs) of different compositions may interact with and be internalized by cells, and the consequences of that for cellular functions. A large number of NPs are made with the intention to improve cancer treatment, the goal being to increase the fraction of injected drug delivered to the tumor and thereby improve the therapeutic effect and decrease side effects. Thus, we discuss how NPs are delivered to tumors and some challenges related to investigations of biodistribution, pharmacokinetics, and excretion. Finally, we discuss requirements for bringing NPs into clinical use and aspects when it comes to usage of complex and slowly degraded or nondegradable NPs.
{"title":"Entry of nanoparticles into cells and tissues: status and challenges.","authors":"Kirsten Sandvig, Tore Geir Iversen, Tore Skotland","doi":"10.3762/bjnano.15.83","DOIUrl":"10.3762/bjnano.15.83","url":null,"abstract":"<p><p>In this article we discuss how nanoparticles (NPs) of different compositions may interact with and be internalized by cells, and the consequences of that for cellular functions. A large number of NPs are made with the intention to improve cancer treatment, the goal being to increase the fraction of injected drug delivered to the tumor and thereby improve the therapeutic effect and decrease side effects. Thus, we discuss how NPs are delivered to tumors and some challenges related to investigations of biodistribution, pharmacokinetics, and excretion. Finally, we discuss requirements for bringing NPs into clinical use and aspects when it comes to usage of complex and slowly degraded or nondegradable NPs.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11331539/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142003541","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}
S. Bakhsh, Sameen Aslam, Muhammad Khalid, M. Sohail, Sundas Zafar, Sumayya Abdul Wadood, K. Morsy, Muhammad Aamir Iqbal
Electronic and structural properties of calcium clusters with a varying size range of 2–20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The GGA overestimates the binding energies, optimized geometries, electron affinities, and ionization potentials reported in the benchmark. The ground-state structure geometry and binding energy were obtained from the DFT for the ground-state structure of each cluster. The binding energy of the neutral clusters of the calcium series follows an increasing trend, except for a few stable even and odd clusters. The electronic properties of the calcium cluster were studied with an all-electron FHI-aims code. In the G0W0 calculation, the magic cluster Ca10 has relatively high ionization potential and low electron affinity. The obtained ionization potentials from the G0W0@PBE calculation showed that the larger cluster has less variation, whereas the electron affinities of the series have an increasing trend. The ionization potentials from the G0W0 benchmark for the calcium cluster series have not yet been described in the literature.
{"title":"Can neutral clusters: a two-step G0W0 and DFT benchmark","authors":"S. Bakhsh, Sameen Aslam, Muhammad Khalid, M. Sohail, Sundas Zafar, Sumayya Abdul Wadood, K. Morsy, Muhammad Aamir Iqbal","doi":"10.3762/bjnano.15.82","DOIUrl":"https://doi.org/10.3762/bjnano.15.82","url":null,"abstract":"Electronic and structural properties of calcium clusters with a varying size range of 2–20 atoms are studied using a two-step scheme within the GW and density functional theory (DFT) with generalized gradient approximation (GGA). The GGA overestimates the binding energies, optimized geometries, electron affinities, and ionization potentials reported in the benchmark. The ground-state structure geometry and binding energy were obtained from the DFT for the ground-state structure of each cluster. The binding energy of the neutral clusters of the calcium series follows an increasing trend, except for a few stable even and odd clusters. The electronic properties of the calcium cluster were studied with an all-electron FHI-aims code. In the G0W0 calculation, the magic cluster Ca10 has relatively high ionization potential and low electron affinity. The obtained ionization potentials from the G0W0@PBE calculation showed that the larger cluster has less variation, whereas the electron affinities of the series have an increasing trend. The ionization potentials from the G0W0 benchmark for the calcium cluster series have not yet been described in the literature.","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141926941","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The thermal response of gold and platinum 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, the transition temperature from a melted/amorphous to a highly crystalline state varies considerably with NP size. For larger NPs, the transition temperature is almost diameter-independent, yet it differs considerably from the transition temperature of the respective bulk materials. The platinum NPs possess a higher level of crystallinity than the gold counterparts under the same conditions because of the stronger cohesive forces that drive the crystallization process. This observation is also supported by the simulated X-ray powder diffraction patterns of the nanomaterials. The larger NPs have a multifaceted crystal surface, and their shape remains almost constant regardless of temperature variations. The smaller NPs have a smoother and more spherical surface, and their shape varies greatly with temperature. By studying the variation of nano-descriptors commonly employed in QSAR models, a qualitative picture of the NPs' toxicity and reactivity emerges: Small/hot NPs are likely more toxic than their large/cold counterparts. Because of the small size of the NPs considered, the observed structural modifications are challenging to be studied by experimental techniques. The present approach can be readily employed to study other metallic and metal oxide nanomaterials.
{"title":"Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media.","authors":"Evangelos Voyiatzis, Eugenia Valsami-Jones, Antreas Afantitis","doi":"10.3762/bjnano.15.81","DOIUrl":"10.3762/bjnano.15.81","url":null,"abstract":"<p><p>The thermal response of gold and platinum 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, the transition temperature from a melted/amorphous to a highly crystalline state varies considerably with NP size. For larger NPs, the transition temperature is almost diameter-independent, yet it differs considerably from the transition temperature of the respective bulk materials. The platinum NPs possess a higher level of crystallinity than the gold counterparts under the same conditions because of the stronger cohesive forces that drive the crystallization process. This observation is also supported by the simulated X-ray powder diffraction patterns of the nanomaterials. The larger NPs have a multifaceted crystal surface, and their shape remains almost constant regardless of temperature variations. The smaller NPs have a smoother and more spherical surface, and their shape varies greatly with temperature. By studying the variation of nano-descriptors commonly employed in QSAR models, a qualitative picture of the NPs' toxicity and reactivity emerges: Small/hot NPs are likely more toxic than their large/cold counterparts. Because of the small size of the NPs considered, the observed structural modifications are challenging to be studied by experimental techniques. The present approach can be readily employed to study other metallic and metal oxide nanomaterials.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11318634/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970539","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}
Pub Date : 2024-08-06eCollection Date: 2024-01-01DOI: 10.3762/bjnano.15.80
Billel Smaani, Fares Nafa, Mohamed Salah Benlatrech, Ismahan Mahdi, Hamza Akroum, Mohamed Walid Azizi, Khaled Harrar, Sayan Kanungo
Over the last few decades, field-effect transistor (FET)-based biosensors have demonstrated great potential across various industries, including medical, food, agriculture, environmental, and military sectors. These biosensors leverage the electrical properties of transistors 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 encompasses an overview of emerging FET-based biosensors and useful guidelines to reach the best device dimensions, favorable design, and realization of FET-based biosensors. Consequently, it furnishes researchers with a detailed perspective on design considerations and applications for future generations of FET-based biosensors. Finally, this article proposes intriguing avenues for further research on the topology of FET-based biosensors.
{"title":"Recent progress on field-effect transistor-based biosensors: device perspective.","authors":"Billel Smaani, Fares Nafa, Mohamed Salah Benlatrech, Ismahan Mahdi, Hamza Akroum, Mohamed Walid Azizi, Khaled Harrar, Sayan Kanungo","doi":"10.3762/bjnano.15.80","DOIUrl":"10.3762/bjnano.15.80","url":null,"abstract":"<p><p>Over the last few decades, field-effect transistor (FET)-based biosensors have demonstrated great potential across various industries, including medical, food, agriculture, environmental, and military sectors. These biosensors leverage the electrical properties of transistors 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 encompasses an overview of emerging FET-based biosensors and useful guidelines to reach the best device dimensions, favorable design, and realization of FET-based biosensors. Consequently, it furnishes researchers with a detailed perspective on design considerations and applications for future generations of FET-based biosensors. Finally, this article proposes intriguing avenues for further research on the topology of FET-based biosensors.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11318611/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970541","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}
Pub Date : 2024-08-05eCollection Date: 2024-01-01DOI: 10.3762/bjnano.15.79
Dan Sameoto
In this perspective article, Professor Dan Sameoto outlines his opinion on future opportunities in the field of biomimetic adhesives. Despite over twenty years of 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 and hope that "if we build it, they will come". Perhaps we should expand our concept on what could be the desirable end applications for such materials and focus efforts on finding better end applications in which these materials can truly shine; a few of those applications like microfluidics and composites are highlighted in this article. It is time for a next generation of research to look beyond biomimicry and look towards re-engineering applications to make use of these materials' unique properties in economically viable ways.
{"title":"Beyond biomimicry - next generation applications of bioinspired adhesives from microfluidics to composites.","authors":"Dan Sameoto","doi":"10.3762/bjnano.15.79","DOIUrl":"10.3762/bjnano.15.79","url":null,"abstract":"<p><p>In this perspective article, Professor Dan Sameoto outlines his opinion on future opportunities in the field of biomimetic adhesives. Despite over twenty years of 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 and hope that \"if we build it, they will come\". Perhaps we should expand our concept on what could be the desirable end applications for such materials and focus efforts on finding better end applications in which these materials can truly shine; a few of those applications like microfluidics and composites are highlighted in this article. It is time for a next generation of research to look beyond biomimicry and look towards re-engineering applications to make use of these materials' unique properties in economically viable ways.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11318608/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141970540","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}
Pub Date : 2024-07-31eCollection Date: 2024-01-01DOI: 10.3762/bjnano.15.78
Thi Ngoc Han Pham, Phuong-Thao Dang-Luong, Hong-Phuc Nguyen, Loc Le-Tuan, Xuan Thang Cao, Thanh-Danh Nguyen, Vy Tran Anh, Hieu Vu Quang
Theragnostic platforms, which integrate therapeutic and diagnostic capabilities, have gained significant interest in drug research because of to their potential advantages. This study reports the development of a novel multifunctional nanoparticle carrier system based on poly(ᴅ,ʟ-lactic-co-glycolic acid) (PLGA) for the targeted delivery of the chemotherapeutic agent chlorambucil (CHL) and the imaging agent IR780. The approach in this study incorporates Pluronic F127-folate onto the PLGA nanoparticles, which enables targeted delivery to folate receptor-expressing cancer cells. The F127-folate@PLGA/CHL/IR780 nanoparticles were formulated using a nanoprecipitation technique, resulting in small size, high homogeneity, and negative surface charge. Importantly, the folate-targeted nanoparticles demonstrated enhanced uptake and cytotoxicity in folate receptor-positive cancer cell lines (MCF-7 and HepG-2) compared to folate receptor-negative cells (HEK 293). Additionally, the F127-folate@PLGA/CHL/IR780 nanoparticles exhibited a lower IC50 value against cancer cells than non-targeted F127@PLGA/CHL/IR780 nanoparticles. These findings suggest that the developed F127-folate@PLGA/CHL/IR780 nanoparticles hold promise as a theragnostic system for targeted cancer therapy and diagnosis, leveraging the advantages of PLGA, folate targeting, and the integration of therapeutic and imaging agents.
{"title":"Therapeutic effect of F127-folate@PLGA/CHL/IR780 nanoparticles on folate receptor-expressing cancer cells.","authors":"Thi Ngoc Han Pham, Phuong-Thao Dang-Luong, Hong-Phuc Nguyen, Loc Le-Tuan, Xuan Thang Cao, Thanh-Danh Nguyen, Vy Tran Anh, Hieu Vu Quang","doi":"10.3762/bjnano.15.78","DOIUrl":"10.3762/bjnano.15.78","url":null,"abstract":"<p><p>Theragnostic platforms, which integrate therapeutic and diagnostic capabilities, have gained significant interest in drug research because of to their potential advantages. This study reports the development of a novel multifunctional nanoparticle carrier system based on poly(ᴅ,ʟ-lactic-<i>co</i>-glycolic acid) (PLGA) for the targeted delivery of the chemotherapeutic agent chlorambucil (CHL) and the imaging agent IR780. The approach in this study incorporates Pluronic F127-folate onto the PLGA nanoparticles, which enables targeted delivery to folate receptor-expressing cancer cells. The F127-folate@PLGA/CHL/IR780 nanoparticles were formulated using a nanoprecipitation technique, resulting in small size, high homogeneity, and negative surface charge. Importantly, the folate-targeted nanoparticles demonstrated enhanced uptake and cytotoxicity in folate receptor-positive cancer cell lines (MCF-7 and HepG-2) compared to folate receptor-negative cells (HEK 293). Additionally, the F127-folate@PLGA/CHL/IR780 nanoparticles exhibited a lower IC<sub>50</sub> value against cancer cells than non-targeted F127@PLGA/CHL/IR780 nanoparticles. These findings suggest that the developed F127-folate@PLGA/CHL/IR780 nanoparticles hold promise as a theragnostic system for targeted cancer therapy and diagnosis, leveraging the advantages of PLGA, folate targeting, and the integration of therapeutic and imaging agents.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11301043/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141896652","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}
Bone, one of the hardest structures of the body, is the basic constituent of the skeletal system, which gives the shape to the body, provides mechanical support for muscles and soft tissues, and provides movement. Even if there is no damage, bone remodeling is a permanent process to preserve and renew the structural, biochemical, and biomechanical integrity of bone tissue. Apart from the remodeling, bone healing is the highly complicated process of repairing deficiencies of bone tissue by the harmonious operation of osteoblasts, osteocytes, osteoclasts, and bone lining cells. Various materials can be used to both trigger the bone healing process and to provide mechanical support to damaged bone. Nanofiber scaffolds are at the forefront of these types of systems because of their extremely large surface area-to-volume ratio, small pore size, and high porosity. Nanofibers are known to be highly functional systems with the ability to mimic the structure and function of the natural bone matrix, facilitating osteogenesis for cell proliferation and bone regeneration. Electrospinning is an easy and fast method to produce non-woven structures consisting of continuous ultrafine fibers with diameters ranging from micrometers down to nanometers. The simplicity and cost-effectiveness of the electrospinning technique, its ability to use a wide variety of synthetic, natural, and mixed polymers, and the formation of highly porous and continuous fibers are the remarkable features of this method. The importance of nanofiber-based scaffolds in bone tissue regeneration is increasing because of suitable pore size, high porosity, osteoinduction, induction of bone growth with osteoconduction, adaptability to the target area, biodegradation, and appropriate mechanical properties, which are among the main parameters that are important in the design of polymeric bone grafts. The aim of this review is to cast light on the increasing use of nanofiber-based scaffolds in bone tissue regeneration and give an insight about bone regeneration, production techniques of the electrospun nanofibers, and varying formulation parameters in order to reach different drug delivery goals. This review also provides an extensive market research of electrospun nanofibers and an overview on scientific research and patents in the field.
{"title":"Electrospun nanofibers: building blocks for the repair of bone tissue.","authors":"Tuğrul Mert Serim, Gülin Amasya, Tuğba Eren-Böncü, Ceyda Tuba Şengel-Türk, Ayşe Nurten Özdemir","doi":"10.3762/bjnano.15.77","DOIUrl":"10.3762/bjnano.15.77","url":null,"abstract":"<p><p>Bone, one of the hardest structures of the body, is the basic constituent of the skeletal system, which gives the shape to the body, provides mechanical support for muscles and soft tissues, and provides movement. Even if there is no damage, bone remodeling is a permanent process to preserve and renew the structural, biochemical, and biomechanical integrity of bone tissue. Apart from the remodeling, bone healing is the highly complicated process of repairing deficiencies of bone tissue by the harmonious operation of osteoblasts, osteocytes, osteoclasts, and bone lining cells. Various materials can be used to both trigger the bone healing process and to provide mechanical support to damaged bone. Nanofiber scaffolds are at the forefront of these types of systems because of their extremely large surface area-to-volume ratio, small pore size, and high porosity. Nanofibers are known to be highly functional systems with the ability to mimic the structure and function of the natural bone matrix, facilitating osteogenesis for cell proliferation and bone regeneration. Electrospinning is an easy and fast method to produce non-woven structures consisting of continuous ultrafine fibers with diameters ranging from micrometers down to nanometers. The simplicity and cost-effectiveness of the electrospinning technique, its ability to use a wide variety of synthetic, natural, and mixed polymers, and the formation of highly porous and continuous fibers are the remarkable features of this method. The importance of nanofiber-based scaffolds in bone tissue regeneration is increasing because of suitable pore size, high porosity, osteoinduction, induction of bone growth with osteoconduction, adaptability to the target area, biodegradation, and appropriate mechanical properties, which are among the main parameters that are important in the design of polymeric bone grafts. The aim of this review is to cast light on the increasing use of nanofiber-based scaffolds in bone tissue regeneration and give an insight about bone regeneration, production techniques of the electrospun nanofibers, and varying formulation parameters in order to reach different drug delivery goals. This review also provides an extensive market research of electrospun nanofibers and an overview on scientific research and patents in the field.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11285077/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141791790","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}
CoCrNi medium-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. Moreover, it explores the influence of relative tool sharpness and rake angle on the cutting process. The results show that an increase in the average grain size of the GNG samples leads to a decrease in the average resultant cutting force, as predicted by the Hall-Petch relationship. The deformation behavior shows that grain boundaries are crucial in inhibiting the propagation of strain and stress. As the average grain size of the GNG sample increases, the range of shear strain distribution and average von Mises stress decreases. Moreover, the cutting chips become thinner and longer. The subsurface damage is limited to a shallow layer at the surface. Since thermal energy is generated in the high grain boundary density, the temperature of the contact zone between the substrate and the cutting tool increases as the GNG size decreases. The cutting chips removed from the GNG CoCrNi MEA substrates will transform into a mixed structure of face-centered cubic and hexagonally close-packed phases. The sliding and twisting of grain boundaries and the merging of grains are essential mechanisms for polycrystalline deformation. Regarding the cutting parameters, the average resultant force, the material accumulation, and the chip volume increase significantly with the increase in cutting depth. In contrast to sharp tools, which mainly use shear deformation, blunt tools remove material by plowing, and the cutting force increases with the increase in cutting-edge radius and negative rake angle.
钴铬镍中熵合金(MEA)具有更高的延展性、强度和韧性等优异的机械性能,因此受到了广泛的关注和研究。本研究采用分子动力学 (MD) 模拟来研究梯度纳米晶粒 (GNG) CoCrNi MEA 的切削行为。此外,研究还探讨了相对刀具锋利度和前角对切削过程的影响。结果表明,正如霍尔-佩奇关系所预测的那样,GNG 样品的平均晶粒尺寸增大会导致平均切削力减小。变形行为表明,晶界对抑制应变和应力的传播至关重要。随着 GNG 样品平均晶粒尺寸的增大,剪切应变分布范围和平均 von Mises 应力也随之减小。此外,切屑变得更薄、更长。次表层损伤仅限于表面的浅层。由于热能是在高晶界密度中产生的,因此随着 GNG 尺寸的减小,基体和切削工具接触区的温度也会升高。从 GNG CoCrNi MEA 基体上取出的切屑将转变为面心立方相和六方紧密堆积相的混合结构。晶界的滑动和扭曲以及晶粒的合并是多晶变形的基本机制。在切削参数方面,随着切削深度的增加,平均结果力、材料累积量和切屑量都会显著增加。与主要利用剪切变形的锋利刀具相比,钝刀通过犁耕去除材料,切削力随刀刃半径和负前角的增加而增加。
{"title":"Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy.","authors":"Yu-Sheng Lu, Yu-Xuan Hung, Thi-Xuyen Bui, Te-Hua Fang","doi":"10.3762/bjnano.15.76","DOIUrl":"10.3762/bjnano.15.76","url":null,"abstract":"<p><p>CoCrNi medium-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. Moreover, it explores the influence of relative tool sharpness and rake angle on the cutting process. The results show that an increase in the average grain size of the GNG samples leads to a decrease in the average resultant cutting force, as predicted by the Hall-Petch relationship. The deformation behavior shows that grain boundaries are crucial in inhibiting the propagation of strain and stress. As the average grain size of the GNG sample increases, the range of shear strain distribution and average von Mises stress decreases. Moreover, the cutting chips become thinner and longer. The subsurface damage is limited to a shallow layer at the surface. Since thermal energy is generated in the high grain boundary density, the temperature of the contact zone between the substrate and the cutting tool increases as the GNG size decreases. The cutting chips removed from the GNG CoCrNi MEA substrates will transform into a mixed structure of face-centered cubic and hexagonally close-packed phases. The sliding and twisting of grain boundaries and the merging of grains are essential mechanisms for polycrystalline deformation. Regarding the cutting parameters, the average resultant force, the material accumulation, and the chip volume increase significantly with the increase in cutting depth. In contrast to sharp tools, which mainly use shear deformation, blunt tools remove material by plowing, and the cutting force increases with the increase in cutting-edge radius and negative rake angle.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11285073/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141791733","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}
Nanoparticles (NPs) are considered as versatile tools in various fields including medicine, electronics, and environmental science. Understanding the structural aspects of surface modifiers in nanoparticles that govern their cellular uptake is crucial for optimizing their efficacy and minimizing potential cytotoxicity. The cellular uptake is influenced by multiple factors, namely, size, shape, and surface charge of NPs, as well as their surface functionalization. In the current study, classification-based ML models (i.e., Bayesian classification, random forest, support vector classifier, and linear discriminant analysis) have been developed to identify the features/fingerprints that significantly contribute to the cellular uptake of ENMOs in multiple cell types, including pancreatic cancer cells (PaCa2), human endothelial cells (HUVEC), and human macrophage cells (U937). The best models have been identified for each cell type and analyzed to detect the structural fingerprints/features governing the cellular uptake of ENMOs. The study will direct scientists in the design of ENMOs of higher cellular uptake efficiency for better therapeutic response.
{"title":"Identification of structural features of surface modifiers in engineered nanostructured metal oxides regarding cell uptake through ML-based classification.","authors":"Indrasis Dasgupta, Totan Das, Biplab Das, Shovanlal Gayen","doi":"10.3762/bjnano.15.75","DOIUrl":"10.3762/bjnano.15.75","url":null,"abstract":"<p><p>Nanoparticles (NPs) are considered as versatile tools in various fields including medicine, electronics, and environmental science. Understanding the structural aspects of surface modifiers in nanoparticles that govern their cellular uptake is crucial for optimizing their efficacy and minimizing potential cytotoxicity. The cellular uptake is influenced by multiple factors, namely, size, shape, and surface charge of NPs, as well as their surface functionalization. In the current study, classification-based ML models (i.e., Bayesian classification, random forest, support vector classifier, and linear discriminant analysis) have been developed to identify the features/fingerprints that significantly contribute to the cellular uptake of ENMOs in multiple cell types, including pancreatic cancer cells (PaCa2), human endothelial cells (HUVEC), and human macrophage cells (U937). The best models have been identified for each cell type and analyzed to detect the structural fingerprints/features governing the cellular uptake of ENMOs. The study will direct scientists in the design of ENMOs of higher cellular uptake efficiency for better therapeutic response.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11285082/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141791792","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}
Pub Date : 2024-07-19eCollection Date: 2024-01-01DOI: 10.3762/bjnano.15.74
Van Nhieu Le, Hoai Duc Tran, Minh Tien Nguyen, Hai Bang Truong, Toan Minh Pham, Jinsoo Kim
A facile approach was employed to fabricate MIL-100(Fe) materials from Fe2O3 nanoparticles through a conventional hydrothermal reaction without the presence of HF and HNO3. Effects of trimesic acid content in the reaction system on the quality and CO2/N2 separation performance of the as-prepared MIL-100(Fe) samples were investigated. Using 1.80 g of trimesic acid in the reaction system yielded the sample M-100Fe@Fe2O3#1.80, which proved to be the optimal sample. This choice struck a balance between the amount of required trimesic acid and the quality of the resulting material, resulting in a high yield of 81% and an impressive BET surface area of 1365.4 m2·g-1. At 25 °C and 1 bar, M-100Fe@Fe2O3#1.80 showed a CO2 adsorption capacity of 1.10 mmol·g-1 and an IAST-predicted CO2/N2 selectivity of 18, outperforming conventional adsorbents in CO2/N2 separation. Importantly, this route opens a new approach to utilizing Fe2O3-based waste materials from the iron and steel industry in manufacturing Fe-based MIL-100 materials.
{"title":"Facile synthesis of Fe-based metal-organic frameworks from Fe<sub>2</sub>O<sub>3</sub> nanoparticles and their application for CO<sub>2</sub>/N<sub>2</sub> separation.","authors":"Van Nhieu Le, Hoai Duc Tran, Minh Tien Nguyen, Hai Bang Truong, Toan Minh Pham, Jinsoo Kim","doi":"10.3762/bjnano.15.74","DOIUrl":"10.3762/bjnano.15.74","url":null,"abstract":"<p><p>A facile approach was employed to fabricate MIL-100(Fe) materials from Fe<sub>2</sub>O<sub>3</sub> nanoparticles through a conventional hydrothermal reaction without the presence of HF and HNO<sub>3</sub>. Effects of trimesic acid content in the reaction system on the quality and CO<sub>2</sub>/N<sub>2</sub> separation performance of the as-prepared MIL-100(Fe) samples were investigated. Using 1.80 g of trimesic acid in the reaction system yielded the sample M-100Fe@Fe<sub>2</sub>O<sub>3</sub>#1.80, which proved to be the optimal sample. This choice struck a balance between the amount of required trimesic acid and the quality of the resulting material, resulting in a high yield of 81% and an impressive BET surface area of 1365.4 m<sup>2</sup>·g<sup>-1</sup>. At 25 °C and 1 bar, M-100Fe@Fe<sub>2</sub>O<sub>3</sub>#1.80 showed a CO<sub>2</sub> adsorption capacity of 1.10 mmol·g<sup>-1</sup> and an IAST-predicted CO<sub>2</sub>/N<sub>2</sub> selectivity of 18, outperforming conventional adsorbents in CO<sub>2</sub>/N<sub>2</sub> separation. Importantly, this route opens a new approach to utilizing Fe<sub>2</sub>O<sub>3</sub>-based waste materials from the iron and steel industry in manufacturing Fe-based MIL-100 materials.</p>","PeriodicalId":8802,"journal":{"name":"Beilstein Journal of Nanotechnology","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11285048/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141791791","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}