Computational Materials Science eJournal最新文献

Metal-Graphene Hybrid Terahertz Metasurfaces Based on Bound States in the Continuum (Bic) and Quasi-Bic for Dynamic Near-Field Imaging 金属-石墨烯杂化太赫兹超表面基于连续统和准准束缚态的动态近场成像

Computational Materials Science eJournal Pub Date : 2022-09-01 DOI: 10.2139/ssrn.3943843

Fuyu Li, Yuanxun Li, Tingting Tang, Yulong Liao, Yongcheng Lu, Rui Peng, Qin Zhang, Xinyan Liu, Yang Luo, S. Wang, Qiye Wen

{"title":"Metal-Graphene Hybrid Terahertz Metasurfaces Based on Bound States in the Continuum (Bic) and Quasi-Bic for Dynamic Near-Field Imaging","authors":"Fuyu Li, Yuanxun Li, Tingting Tang, Yulong Liao, Yongcheng Lu, Rui Peng, Qin Zhang, Xinyan Liu, Yang Luo, S. Wang, Qiye Wen","doi":"10.2139/ssrn.3943843","DOIUrl":"https://doi.org/10.2139/ssrn.3943843","url":null,"abstract":"The bound state in the continuum (BIC) and quasi-BIC are widely used in biosensing, lasers, and nonlinear optics due to their strong abilities of light-limiting and high-Q resonance. Most of the work is dedicated to achieving the goal of static conversion between BIC and quasi-BIC, but lacks sufficient attention to their dynamic continuous manipulation. To alleviate this situation, a type of graphene-metal hybrid metasurfaces for BIC and quasi-BIC of terahertz linearly polarized waves are proposed by combining the tunable properties of graphene with the C 2 asymmetry of the structure. The free continuous modulation can be achieved by the Fermi level driven by an external voltage. The transmission amplitude corresponding to the maximum radiation leakage is 0.13. The quasi-BIC can be actively modulated in the modulation range of 0.13 ~ 0.63, and the modulation depth is as high as 0.5. Based on this, the terahertz dynamic near-field imaging of five \"UESTC\" images with different contrasts is developed and demonstrated. All the features of the electric field intensity and arrow direction show good imaging results. This work provides a new way for the design of terahertz modulators based on metasurfaces, and enriches the applications of BIC and quasi-BIC.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"150 7 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83151516","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: 4

Rapid Nucleation and Growth of Tetrafluoroethane Hydrate in the Cyclic Process of Boiling–Condensation 沸合循环过程中四氟乙烷水合物的快速成核和生长

Computational Materials Science eJournal Pub Date : 2022-07-01 DOI: 10.2139/ssrn.3935554

Chuanxiao Cheng, Z. Lai, T. Jin, Zhi-cheng Jing, Wangning Geng, T. Qi, Shiquan Zhu, Jun Zhang, Jian-xiu Liu, Fan Wang, Hongsheng Dong, Lunxiang Zhang

{"title":"Rapid Nucleation and Growth of Tetrafluoroethane Hydrate in the Cyclic Process of Boiling–Condensation","authors":"Chuanxiao Cheng, Z. Lai, T. Jin, Zhi-cheng Jing, Wangning Geng, T. Qi, Shiquan Zhu, Jun Zhang, Jian-xiu Liu, Fan Wang, Hongsheng Dong, Lunxiang Zhang","doi":"10.2139/ssrn.3935554","DOIUrl":"https://doi.org/10.2139/ssrn.3935554","url":null,"abstract":"Conceptually a new method to promote rapid nucleation and growth of hydrates was proposed and investigated to deal with the existing condition of complex hydrate growth and nucleation. It is based on self-circulation of tetrafluoroethane boiling-condensation process in enclosed water volume. Under this cyclic system, hydrate formation interface increased from two to four, which included the water–gas tetrafluoroethane, water–liquid tetrafluoroethane, water–bubble, and water–droplet interfaces. A number of nucleation sites provided by bubbles and droplets accompanied by energy disturbance effectively strengthened the hydrate nucleation. Thus, the accumulation of hydrates can be completed efficiently and rapidly by an order of magnitude at non-additive and non-mechanical conditions. The experimental results indicate that 1.703 mol of hydrate was generated within 35 min, and the rate of hydrates increased by 4000 times. Furthermore, the hydrate reformation presented a different nucleation and growth morphology and promoted the hydrate conversion amount. The experiments also obtained the optimum hydrate formation condition by comparing the hydrate conversion amount and induction time at different tested temperatures and thermal stimulation temperatures. Thus, the new method of boiling–condensing has greatly accelerated the application of gas hydrates in cold storage, seawater desalination, and gas separation.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73198375","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: 3

A Unified Maximum Entropy Principle Approach for a Large Class of Routing Problems 一类大型路由问题的统一最大熵原理方法

Computational Materials Science eJournal Pub Date : 2022-07-01 DOI: 10.2139/ssrn.3448703

Mayank Baranwal, Lavanya Marla, Carolyn L. Beck, S. Salapaka

{"title":"A Unified Maximum Entropy Principle Approach for a Large Class of Routing Problems","authors":"Mayank Baranwal, Lavanya Marla, Carolyn L. Beck, S. Salapaka","doi":"10.2139/ssrn.3448703","DOIUrl":"https://doi.org/10.2139/ssrn.3448703","url":null,"abstract":"We present a novel modeling and algorithmic approach, a Maximum Entropy Principle (MEP) heuristic for Routing and Scheduling, for a large class of problems including the Traveling Salesman Problem (TSP), multiple Traveling Salesmen Problem (mTSP), the Vehicle Routing Problem (VRP) and the Close-Enough Traveling Salesman Problem (CETSP). Our approach models these routing and scheduling problems as ‘equivalent’ facility location problems with side-constraints, and then employs tools from statistical physics for assigning resources (routes/vehicles) to each node (city) such that the resource allocation results in feasible, sub-optimal routes. The approach is very flexible and can incorporate side-constraints such as minimum tour-lengths, capacity constraints, schedule constraints, and reachability constraints (like CETSP). Analytically, our model results in a second-order non-linear system of complex implicit equations; and we show that an iterative approach effectively solves these equations, is equivalent to a gradient descent and converges to a local minimum. While the optimization model is non-linear, the algorithm converges to an integer optimal solution. Computationally, we compare our approach to the Simulated Annealing (SA) heuristic, the CMT-14 benchmark instances for the VRP and randomly generated instances for the CETSP. Our approach consistently outperforms SA for all constrained routing problems. On the CMT-14 benchmark instances, our approach finds the optimal (when verifiable) number of vehicles, with a cumulative tour distance within 5.7% and in comparable computation times of the best-known solutions (over all approaches for each instance). We also demonstrate the efficacy of our approach on randomly generated instances of the CETSP and discuss our results.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"62 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84979027","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: 1

Measuring Oxygen Solubility in Ni Grains and Boundaries after Oxidation Using Atom Probe Tomography 用原子探针层析成像法测定镍晶粒中的氧溶解度和氧化后的边界

Computational Materials Science eJournal Pub Date : 2022-03-01 DOI: 10.2139/ssrn.3886368

J. Poplawsky, R. Pillai, Qing-Qiang Ren, A. Breen, B. Gault, M. Brady

引用次数: 6

Fabrication of a Novel Surface Molecularly Imprinted Polymer Based on Zeolitic Imidazolate Framework-7 for Selective Extraction of Phthalates 基于咪唑酸分子筛框架-7的新型表面分子印迹聚合物的制备及其对邻苯二甲酸盐的选择性萃取

Computational Materials Science eJournal Pub Date : 2022-03-01 DOI: 10.2139/ssrn.3932113

Jun Gao, D. Fan, Qinghua Chu, Haixia Lyu, Zeng-hong Xie

{"title":"Fabrication of a Novel Surface Molecularly Imprinted Polymer Based on Zeolitic Imidazolate Framework-7 for Selective Extraction of Phthalates","authors":"Jun Gao, D. Fan, Qinghua Chu, Haixia Lyu, Zeng-hong Xie","doi":"10.2139/ssrn.3932113","DOIUrl":"https://doi.org/10.2139/ssrn.3932113","url":null,"abstract":"In this study, a novel surface molecularly imprinted polymer based on zeolitic imidazolate framework (ZIF-7@MIP) was prepared using dibutyl phthalate (DBP) as template via “one-pot” method. The obtained ZIF-7@MIP was characterized by fourier transform infrared spectrometer (FT-IR), energy dispersive spectrum (EDS), scanning electron microscopy (SEM), nitrogen adsorption-desorption and contact angle tester. Compared with the other four adsorbents prepared, ZIF-7@MIP had higher adsorption capacity and selectivity for phthalates (PAEs) owing to combining the high specific surface area and excellent stability of ZIF and the specific recognition of MIP. An analysis method based ZIF-7@MIP coupled with high performance liquid chromatography (HPLC) was established. The linear range was 1-100 μg L-1, and the detection limit range was 0.05-0.8 μg L-1. The spiked recovery rate of PAEs from drinking water, carbonated beverages and fruit juices was 79.05-101.87%, with a relative standard deviation of 0.73-3.37% (n=3). The results indicated that the ZIF-7@MIP could be effectively employed for pretreatment of ultra-trace level of PAEs in food.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76033191","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: 4

High Temperature High Strength Austenitic Steel Fabricated by Laser Powder-Bed Fusion 激光粉末床熔合制备高温高强度奥氏体钢

Computational Materials Science eJournal Pub Date : 2022-03-01 DOI: 10.2139/ssrn.3885872

S. Dryepondt, P. Nandwana, K. Unocic, R. Kannan, Patxi Fernandez Zelaia, F. List

{"title":"High Temperature High Strength Austenitic Steel Fabricated by Laser Powder-Bed Fusion","authors":"S. Dryepondt, P. Nandwana, K. Unocic, R. Kannan, Patxi Fernandez Zelaia, F. List","doi":"10.2139/ssrn.3885872","DOIUrl":"https://doi.org/10.2139/ssrn.3885872","url":null,"abstract":"Extremely fast cooling rates during laser powder-bed fusion (LPBF) can result in materials with unique microstructures. For LPBF 316L stainless steel, the formation of sub-grain cellular structures with high dislocation density has been linked to superior tensile properties at room temperature. This cellular structure offers also a new route for the development of high temperature LPBF steels with the nucleation of nano-size strengthening carbides in the cell walls. HK30Nb steel (Fe-25Cr-20Ni-Nb-C) was, therefore, fabricated by LPBF to evaluate its potential for high temperature applications. Optimization of the fabrication parameters yielded material with density greater than 99.7%, with nano Nb-rich precipitates in the cell walls. Annealing at 800 °C for 5h resulted in the nucleation and growth of additional precipitates mainly in the cell wall and at grain boundaries. The high dislocation density led to yield strength at 20-900 C two to three times higher than yield strength for cast HK30Nb and the nano carbides in the cell walls significantly improved the cellular structure stability at 800 °C.","PeriodicalId":10639,"journal":{"name":"Computational Materials Science eJournal","volume":"54 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77452341","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: 13

Grain-Size Effects on the Deformation in Nanocrystalline Multi-Principal Element Alloy 晶粒尺寸对纳米晶多主元素合金变形的影响

Computational Materials Science eJournal Pub Date : 2022-02-01 DOI: 10.2139/ssrn.3797413

A. Roy, R. Devanathan, Duane D. Johnson, G. Balasubramanian

引用次数: 9

Active Terahertz Liquid Crystal Device with Carbon Nanotube Film as Both Alignment Layer and Transparent Electrodes 以碳纳米管薄膜作为取向层和透明电极的有源太赫兹液晶器件

Computational Materials Science eJournal Pub Date : 2022-01-01 DOI: 10.2139/ssrn.3943844

Yunyun Ji, Fei Fan, Ziyang Zhang, Jierong Cheng, Shengjiang Chang

引用次数: 11

Synthesis of Nickel Sulfide Dendrites from Nickel Foil Using Thermal Annealing 镍箔热退火合成硫化镍枝晶

Computational Materials Science eJournal Pub Date : 2022-01-01 DOI: 10.2139/ssrn.3935489

Pola Shriber, M. Tkachev, Ayelet Atkins, I. Perelshtein, S. Bretler, B. Schmerling, G. Mariotto, M. Giarola, Y. Fleger, G. D. Nessim

引用次数: 1

Phase Constitution and Microstructure of the NbTiVZr Refractory High-Entropy Alloy Solidified Upon Different Processing 不同凝固工艺下NbTiVZr难熔高熵合金的相组成及显微组织

Computational Materials Science eJournal Pub Date : 2021-10-01 DOI: 10.2139/ssrn.3885870

A. F. Andreoli, Rafael G Mendes, V. Witusiewicz, O. Shuleshova, M. V. van Huis, K. Nielsch, I. Kaban

引用次数: 11