Materials Science Forum最新文献_第4页

Exploring the Electronic Topology and Binding Mechanism of Acetic Acid Adsorption on Nitrogen and Boron Co-Doped (5, 5) SWCNT 探索氮硼共掺杂 (5, 5) SWCNT 吸附醋酸的电子拓扑结构和结合机理

Materials Science Forum Pub Date : 2024-05-14 DOI: 10.4028/p-pqmgi7

A. A. G. Pido, Norodin A. Rangaig, A. A. Z. Munio, Meriam A. Gabule, Rayno Vic B. Janayon, Angel Lou Liwagon, Mitchelle D. Janayon, Johndell C. Canata, Caironesa P. Dulpina

{"title":"Exploring the Electronic Topology and Binding Mechanism of Acetic Acid Adsorption on Nitrogen and Boron Co-Doped (5, 5) SWCNT","authors":"A. A. G. Pido, Norodin A. Rangaig, A. A. Z. Munio, Meriam A. Gabule, Rayno Vic B. Janayon, Angel Lou Liwagon, Mitchelle D. Janayon, Johndell C. Canata, Caironesa P. Dulpina","doi":"10.4028/p-pqmgi7","DOIUrl":"https://doi.org/10.4028/p-pqmgi7","url":null,"abstract":"Chemical inertness of pristine carbon nanotubes (CNTs) poses challenges on their biocompatibility. In this paper, surface modification of pristine (5, 5) single-walled carbon nanotube (SWCNT) was explored through substitutional Boron (B) and Nitrogen (N) doping forming a C38NB isomer. The electronic topology and binding mechanism of acetic acid adsorption on the isomer was then examined in the context of first-principles Density Functional Theory (DFT). Accordingly, high abundance of localized electrons between the substitutional doping sites indicates chemical binding of the substitutional atoms with the SWCNT. These are further supported by the calculated bond angles. When the acid was adsorbed on the C38NB isomer, spontaneous charge redistributions were observed which are attributed to the oxidation caused by the O atoms and the charge acceptance of the C atoms. Topological analyses revealed that the net charge transfers for all considered configurations were towards the acid. In addition, the Lowest Unoccupied Molecular Orbital (LUMO) and Highest Occupied Molecular Orbital (HOMO) revealed the nonuniform distribution of electronic charges near the Fermi level. Finally, calculations of the electron localization function (ELF) showed that there was no orbital hybridization between the acid and the isomer. Further, the absence of localized electrons between their interaction points implied a physical binding mechanism. The results of the study could be used for future opto-electronic experiments and electrochemical biosensing applications of CNTs.","PeriodicalId":18262,"journal":{"name":"Materials Science Forum","volume":"75 20","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140979029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fatigue Behavior of Medium Entropy Alloys AlCrFe2Ni2 and AlCrFe2Ni2Mo0.1 - A Comparison with Super Duplex Steel 1.4517 中熵合金 AlCrFe2Ni2 和 AlCrFe2Ni2Mo0.1 的疲劳行为 - 与超级双相钢 1.4517 的比较

Materials Science Forum Pub Date : 2024-05-14 DOI: 10.4028/p-w0f1ck

Susanne Hemes, Sergej Gein, Niloofar Navaeilavasani, Ulrike Hecht

{"title":"Fatigue Behavior of Medium Entropy Alloys AlCrFe2Ni2 and AlCrFe2Ni2Mo0.1 - A Comparison with Super Duplex Steel 1.4517","authors":"Susanne Hemes, Sergej Gein, Niloofar Navaeilavasani, Ulrike Hecht","doi":"10.4028/p-w0f1ck","DOIUrl":"https://doi.org/10.4028/p-w0f1ck","url":null,"abstract":"In the present study the notched fatigue behavior of two multi-phase medium entropy alloys (MEAs) AlCrFe2Ni2 and AlCrFe2Ni2Mo0.1 was characterized by three-point-bending (3-PB), along with a super-duplex steel 1.4517 as a reference material. An analytical approach for characterizing the fatigue notch factor (kf), based on grain size analysis in combination with finite element modelling (FEM) was used, relating the theory of critical distances (TCD) to the grain size of the material. To validate the approach, for the reference steel, the fatigue notch factor was also determined experimentally by comparing the fatigue behavior of notched and smooth specimens, resulting in an experimentally determined fatigue notch factor (kf) ~ 1.07. The numerically and analytically estimated notch effects increase with decreasing average grain size and vary between ~ 1.07 for the coarse-grained reference material – in very good agreement with the experimental results – and ~ 1.35 for the much more fine-grained AlCrFe2Ni2Mo0.1 medium entropy alloy. Note that these values are significantly lower than the stress concentration factor (kt) ~ 1.58, associated with the notch geometry. Fatigue endurance limits were measured at a fatigue stress ratio R ~ 0.1 (unidirectional stress), but were converted to fatigue amplitudes at R = -1 (σa, R-1, fully reversed stress), to be able to make due comparisons with available literature data, by using the elliptical relationship. The resulting fatigue endurance limit amplitudes for specimens surviving at least 2E+06 cycles for a minimum of three tested samples and including notch effects are σa, R-1 ~ 508 MPa for the AlCrFe2Ni2 alloy, σa, R-1 ~ 540 MPa for the AlCrFe2Ni2Mo0.1 alloy modification and σa, R-1 ~ 400 MPa for the reference super-duplex steel, putting the analyzed MEAs into a very competitive position compared to Cobalt containing multi-phase high or medium entropy alloys as well as commercially available steels.","PeriodicalId":18262,"journal":{"name":"Materials Science Forum","volume":"68 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140979068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Quantum Chemical Study on the Bonding Mechanism, Electronic Structure, and Optical Properties of Cellulose and Polyaniline Nanohybrid 纤维素和聚苯胺纳米杂化物的键合机理、电子结构和光学特性的量子化学研究

Materials Science Forum Pub Date : 2024-05-14 DOI: 10.4028/p-fa4iq3

A. A. Z. Munio, A. A. G. Pido, Rayno Vic B. Janayon, L. C. C. Ambolode II

{"title":"A Quantum Chemical Study on the Bonding Mechanism, Electronic Structure, and Optical Properties of Cellulose and Polyaniline Nanohybrid","authors":"A. A. Z. Munio, A. A. G. Pido, Rayno Vic B. Janayon, L. C. C. Ambolode II","doi":"10.4028/p-fa4iq3","DOIUrl":"https://doi.org/10.4028/p-fa4iq3","url":null,"abstract":"This study provides accounts of the bonding character, electronic structure, and optical properties of the cellulose–polyaniline hybrid complex using principles of quantum mechanics. The calculations revealed cellulose and polyaniline binding energy per unit ranged from -0.52 eV to -0.68 eV. The electron localization function of the complex revealed that there was no value at the interface but deformed basins, indicating a physisorption type of interaction. The highest occupied molecular orbitals and lowest molecular orbitals are mainly dominated by the polyaniline, with minor hybridization of the orbitals of the cellulose in all configurations. These results indicate that the bonding between cellulose and polyaniline is characterized as an unshared electron interaction. Generally, the density of states of the cellulose and polyaniline complex can be considered a superposition of the states of isolated subsystems—the bandgap of the complex ranges from 2.30 eV to 2.87 eV. The lowest bandgap is observed when the prototype polyaniline is placed near the cellulose hydroxy and hydroxymethyl group. Further, the optical absorption spectra are calculated using time-dependent density functional theory. The results indicate that the prominent peak of the prototype polyaniline at 3.59 eV (345.36 nm) is suppressed at the complex. Meanwhile, in the higher energy region, the optical absorption spectra can be considered a superposition of the absorption spectra of the isolated constituents. The results presented here provide new information on the cellulose–polyaniline complex's bonding mechanism and give the resulting electronic–optical properties. The results will be helpful in the development of innovative biomaterials, fibers, and multifunctional composites based on cellulose and polyaniline.","PeriodicalId":18262,"journal":{"name":"Materials Science Forum","volume":"24 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140981654","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multi Objective Optimization of Turning Operation Parameters for Aluminium Alloy Using Grey Relational Analysis Method 利用灰色关系分析法对铝合金车削操作参数进行多目标优化

Materials Science Forum Pub Date : 2024-04-18 DOI: 10.4028/p-p5szm8

Bhanodaya Kiran Babu Nadikudi

引用次数: 0

Comparison of Static and Dynamic Mechanical Response of Aluminum 6061 Subjected to Multi-Directional Forging 多向锻造铝 6061 的静态和动态机械响应比较

Materials Science Forum Pub Date : 2024-04-18 DOI: 10.4028/p-1ijzjx

Burak Bahat, G. G. Yapici

{"title":"Comparison of Static and Dynamic Mechanical Response of Aluminum 6061 Subjected to Multi-Directional Forging","authors":"Burak Bahat, G. G. Yapici","doi":"10.4028/p-1ijzjx","DOIUrl":"https://doi.org/10.4028/p-1ijzjx","url":null,"abstract":"The present investigation focuses on the implementation of the multi-axial forging process, recognized as a severe plastic deformation (SPD) technique, with the aim of elevating the mechanical features of the widely employed Al 6061 alloy. Specifically utilized in the automotive and aviation industries, this alloy's behavior was meticulously examined through a series of quasi-static and dynamic tests. To achieve this objective, the multi-directional forging (MDF) process was implemented for up to three cycles, involving a total of nine passes, at a raised temperature of 200 °C. Subsequently, the severely deformed material underwent utilizing high strain rate loading for the Split Hopkinson Pressure Bar (SHPB) test system. After MDF, the grain size is refined down to below 11 microns with a starting grain size of 13 microns. This is reflected as increased hardness and yield strength in the quasi-static regime. For SHPB characterization, increased dynamic strength is also observed. However, although the yield strength showed about 60% increase with decent ductility, the maximum dynamic strength increased about 10% after SPD with a relatively brittle behavior.","PeriodicalId":18262,"journal":{"name":"Materials Science Forum","volume":" 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140689187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of Tensile and Hardness Properties of Luffa Acutangula and Cocos Nucefera Reinforced Composite 研究丝瓜和椰子树增强复合材料的拉伸和硬度特性

Materials Science Forum Pub Date : 2024-04-18 DOI: 10.4028/p-e0aqlu

S. Sridhar, S. Nandhakumar, C. Selva Kumar

引用次数: 0

Study on the Performance Behaviour of Fibre Reinfored Foam Concrete 纤维增强泡沫混凝土性能行为研究

Materials Science Forum Pub Date : 2024-04-18 DOI: 10.4028/p-dx5xwt

Ayyanar Dhanalakshmi, M. S. Shahul Hameed, J. Jeyaseela, S. Karthika

{"title":"Study on the Performance Behaviour of Fibre Reinfored Foam Concrete","authors":"Ayyanar Dhanalakshmi, M. S. Shahul Hameed, J. Jeyaseela, S. Karthika","doi":"10.4028/p-dx5xwt","DOIUrl":"https://doi.org/10.4028/p-dx5xwt","url":null,"abstract":"In the construction sector, concrete is indispensable. Non-structural uses account for a significant portion of concrete production. Foamed concrete (FC) is incredibly porous, and as the number of voids increases, the material's thermal characteristics decrease. Since these uses need a substantial amount of concrete, researching them might yield useful information for optimizing concrete's material efficiency and making better use of its waste products. FC is excellent in compression but poor in tension because it creates multiple microcracks. FC cannot withstand the tensile stress induced by the applied forces without additional reinforcement elements. Hence, this research investigates the mechanical properties of polypropylene (PP) fibers based foam concrete. The utilization of effective materials such as cement, flyash, silica fume and PP fibre were used in this investigation. In this study, a novel invention is proposed for designing and strength prediction of foam concrete and find out the strength properties such as compressive strength, split tensile strength and flexural strength of fibre reinforced foam concrete were determined and the experimental and predictive value of compressive strength were also determined with the help of python. The results provide a clear idea of the efficient use of fly ash and silica fume for the manufacture of light weight based products that promote profitability, sustainability and entrepreneurship for youth in developing countries such as India, and it is important by conserving natural resources through savings in the consumption of cement and aggregates.","PeriodicalId":18262,"journal":{"name":"Materials Science Forum","volume":" 46","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140687185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An Experimental Investigation on the Bacterial Concrete as an Innovative Approach to Self Crack Healing System 细菌混凝土作为自裂缝愈合系统创新方法的实验研究

Materials Science Forum Pub Date : 2024-04-18 DOI: 10.4028/p-4wgyud

Mugil Vettrivelou, B. Vijaya, M. Aruljothi, Gokulakrishnan Janarthanan

引用次数: 0

Mechanical Properties on Concrete by Replacing Fine Aggregate with Glass Waste Particles: An Experimental Study 用玻璃废料颗粒替代细骨料对混凝土力学性能的影响：实验研究

Materials Science Forum Pub Date : 2024-04-18 DOI: 10.4028/p-fu4ohk

C. Karthik, S. Suresh

引用次数: 0

Tensile and Flexural Performance of Hybrid FDM and Compression Moulded PLA/Basalt Biocomposite 混合 FDM 和压缩成型聚乳酸/钴生物复合材料的拉伸和挠曲性能

Materials Science Forum Pub Date : 2024-04-18 DOI: 10.4028/p-duyo7m

Mirza Faizaan, Satish Shenoy, Chandrakant R. Kini

{"title":"Tensile and Flexural Performance of Hybrid FDM and Compression Moulded PLA/Basalt Biocomposite","authors":"Mirza Faizaan, Satish Shenoy, Chandrakant R. Kini","doi":"10.4028/p-duyo7m","DOIUrl":"https://doi.org/10.4028/p-duyo7m","url":null,"abstract":"Emerging trends in extrusion-based additive manufacturing (AM) focus on improving the mechanical performance of pristine polymers with high strength reinforcing materials. Prominent reviews have indicated a heavy dependence on PLA polymer for fused deposition Modeling (FDM) based studies. To promote biodegradability, the effect of natural fibres as reinforcement has been widely researched in the literature. However, it is noted that discontinuous natural fibre reinforcement yields negative or negligible improvement in the strength and modulus of FDM-based biocomposites. Hence, an attempt to hybridise FDM with a conventional composite manufacturing method was made in this study by cladding natural fibre reinforcement over FDM-based polymer. Tensile and flexural test coupons were additively manufactured by FDM and reinforced with a skin of bi-directional woven basalt fibre through compression moulding. A 90% improvement in tensile strength and a similar significant increase in flexural strength was observed. Further, an average increment of 46.38% and 237.24% in tensile and flexural modulus, respectively, was achieved through this manufacturing technique. In conclusion, a drastic improvement in mechanical performance can be obtained through the hybridisation of manufacturing methods and needs further investigation towards the compatibility of adhesive materials with FDM polymers.","PeriodicalId":18262,"journal":{"name":"Materials Science Forum","volume":" 9","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140686125","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0