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국가슈퍼컴퓨팅센터 한국과학기술정보연구원(KISTI)의 국가슈퍼컴퓨팅센터 프로그램의 지원으로 발표된 논문을 제공합니다.
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[해외논문] Suggestions for the Proper Treatment of Buoyancy Force Effect on Single Phase Thermal Stratification Phenomenon

Lee, Gong-Hee (Department of Regulatory Assessment, Korea Institute of Nuclear Safety, Daejeon, Republic of Korea)
Heat transfer engineering v.43 no.3/5 ,pp. 283 - 299 , 2022 , 0145-7632 , Informa UK (TaylorFrancis)

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.
[해외논문] Predicting ligand-dependent nanocrystal shapes of InP quantum dots and their electronic structures

Yoo, Hyeri (Center for Neuromorphic Engineering, Korea Institute of Science and Technology) , Lee, Kyeong-Seok (Center for Neuromorphic Engineering, Korea Institute of Science and Technology) , Nahm, Sahn (Department of Material Science and Engineering, Korea University) , Hwang, Gyu Weon (Center for Neuromorphic Engineering, Korea Institute of Science and Technology) , Kim, Sangtae (Department of Nuclear Engineering, Hanyang University)
Applied surface science v.578 ,pp. 151972 , 2022 , 0169-4332 , Elsevier

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.

Abstract InP quantum dots serve as solid candidates for the next-generation displays, yet their limited external quantum efficiencies have been the primary concern towards establishing self-luminous QD displays. At the heart of the problem lies our lack of understanding of how surface ligands affect the InP quantum dot properties. Here, we use density functional theory calculations to study the effect of ligand chemistry (amines, carboxylate ions, and halide ions) and coverage on the InP surface energies, equilibrium crystal shapes, and density of states. In terms of ligand chemistry, amine adsorption leads to (111)In facet-dominant octahedral Wulff shapes, while high coverage of halide results in (100)In facet-dominant cubic shapes. The computed density of states shows that the n-type defects in bare (111)In surfaces disappear upon anion adsorption, while the trap states in bare (100)In surfaces persist either with n-type or p-type upon ligand adsorption. The divergence between thermodynamically stable InP Wulff shapes and trap-suppressed InP facets call for mixed ligation strategies. Highlights We compute the ligated surface energies of InP under various synthesis conditions. NH2 and F− ligands lead to (100)- and (111)-dominant Wulff shapes, respectively. The computed Wulff shapes suggest potential InP QD synthesis strategies. The density of states of ligated surfaces suggest QD passivation strategies. Graphical abstract [DISPLAY OMISSION]

[해외논문] Microplasma Band Structure Engineering in Graphene Quantum Dots for Sensitive and Wide-Range pH Sensing

Kurniawan, Darwin (Department of Chemical Engineering , National Taiwan University of Science and Technology , Taipei 10607 , Taiwan) , Anjali, Bai Amutha (School of Chemical Engineering , Pusan National University , 46241 Busan , Korea (South)) , Setiawan, Owen (Department of Chemical Engineering , National Taiwan University of Science and Technology , Taipei 10607 , Taiwan) , Ostrikov, Kostya Ken (School of Chemistry and Physics and QUT Centre for Materials Science , Queensland University of Technology (QUT) , Brisbane , QLD 4000 , Australia) , Chung, Yongchul G. , Chiang, Wei-Hung
ACS applied materials & interfaces v.14 no.1 ,pp. 1670 - 1683 , 2022 , 1944-8244 , American Chemical Society

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.

pH sensing using active nanomaterials is promising in many fields ranging from chemical reactions to biochemistry, biomedicine, and environmental safety especially in the nanoscale. However, it is still challenging to achieve nanotechnology-enhanced rapid, sensitive, and quantitative pH detection with stable, biocompatible, and cost-effective materials. Here, we report a rational design of nitrogen-doped graphene quantum dot (NGQD)-based pH sensors by boosting the NGQD pH sensing properties via microplasma-enabled band-structure engineering. Effectively and economically, the emission-tunable NGQDs can be synthesized from earth-abundant chitosan biomass precursor by controlling the microplasma chemistry under ambient conditions. Advanced spectroscopy measurements and density functional theory (DFT) calculations reveal that functionality-tuned NGQDs with enriched −OH functional groups and stable and large Stokes shift along the variations of pH value can achieve rapid, label-free, and ionic-stable pH sensing with a wide sensing range from pH 1.8 to 13.6. The underlying mechanism of pH sensing is related to the protonation/deprotonation of −OH group of NGQDs, leading to the maximum pH-dependent luminescence peak shift along with the bandgap broadening or narrowing. In just 1 h, a single microplasma jet can produce a stable colloidal NGQD dispersion with 10 mg/mL concentration lasting for at least 100 pH detections, and the process is scalable. This approach is generic and opens new avenues for nanographene-based materials synthesis for applications in sensing, nanocatalysis, energy generation and conversion, quantum optoelectronics, bioimaging, and drug delivery.[FIG OMISSION]

[해외논문] Artificial Adaptive and Maladaptive Sensory Receptors Based on a Surface‐Dominated Diffusive Memristor

Song, Young Geun (Electronic Materials Research Center Korea Institute of Science and Technology (KIST) Seoul 02791 Republic of Korea) , Suh, Jun Min (Department of Materials Science and Engineering Seoul National University Seoul 08826 Republic of Korea) , Park, Jae Yeol (Department of Materials Science & Engineering Korea Advanced Institute of Science and Technology (KAIST) Daejeon 34141 Republic of Korea) , Kim, Ji Eun (Electronic Materials Research Center Korea Institute of Science and Technology (KIST) Seoul 02791 Republic of Korea) , Chun, Suk Yeop (Electronic Materials Research Center Korea Institute of Science and Technology (KIST) Seoul 02791 Republic of Korea) , Kwon, Jae Uk (Electronic Materials Research Center Korea Institute of Science and Technology (KIST) Seoul 02791 Republic of Korea) , Lee, Ho (Department of Nuclear Engineering Hanyang University Se) , Jang, Ho Won , Kim, Sangtae , Kang, Chong‐ , Yun , Yoon, Jung Ho
Advanced science v.9 no.4 ,pp. 2103484 , 2022 , John Wiley and Sons Inc.

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.

AbstractA biological receptor serves as sensory transduction from an external stimulus to an electrical signal. It allows humans to better match the environment by filtering out repetitive innocuous information and recognize potentially damaging stimuli through key features, including adaptive and maladaptive behaviors. Herein, for the first time, the authors develop substantial artificial receptors involving both adaptive and maladaptive behaviors using diffusive memristor. Metal‐oxide nanorods (NR) as a switching matrix enable the electromigration of an active metal along the surface of the NRs under electrical stimulation, resulting in unique surface‐dominated switching dynamics with the advantage of fast Ag migration and fine controllability of the conductive filament. To experimentally demonstrate its potential application, a thermoreceptor system is constructed using memristive artificial receptors. The proposed surface‐dominated diffusive memristor allows the direct emulation of the biological receptors, which represents an advance in the bioinspired technology adopted in creating artificial intelligence systems.

[해외논문] Asymmetrical response of summer rainfall in East Asia to CO2 forcing

Song, Se-Yong , Yeh, Sang-Wook , An, Soon-Il , Kug, Jong-Seong , Min, Seung-Ki , Son, Seok-Woo , Shin, Jongsoo
Science bulletin = 科學通報 (英文版) v.67 no.2 ,pp. 213 - 222 , 2022 , 2095-9273 , Elsevier

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.
[해외논문] General, Strong Impurity-Strength Dependence of Quasiparticle Interference

Hong, Seung-Ju (Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea) , Lihm, Jae-Mo (Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea) , Park, Cheol-Hwan (Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea)
The journal of physical chemistry. C, Nanomaterials and Interfaces v.125 no.13 ,pp. 7488 - 7494 , 2021 , 1932-7447 , American Chemical Society

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.
[해외논문] Transition-Metal Dichalcogenide Artificial Antibodies with Multivalent Polymeric Recognition Phases for Rapid Detection and Inactivation of Pathogens

Lee, Sin (Department of Materials Science and Chemical Engineering , Hanyang University , Ansan 15588 , Republic of Korea) , Kang, Tae Woog (Department of Materials Science and Chemical Engineering , Hanyang University , Ansan 15588 , Republic of Korea) , Hwang, In-Jun (Department of Materials Science and Chemical Engineering , Hanyang University , Ansan 15588 , Republic of Korea) , Kim, Hye-In (Department of Materials Science and Chemical Engineering , Hanyang University , Ansan 15588 , Republic of Korea) , Jeon, Su-Ji (Department of Materials Science and Chemical Engineering , Hanyang University , Ansan 15588 , Republic of Korea) , Yim, DaBin (Department of Materials Science and Chemical Engineering , Hanyang University , Ansan 15588 , Republic of Korea) , Choi, Chanhee (Department of Materials Science and Chemical Engineering , Hanyang University , Ansan 15) , Son, Wooic , Kim, Hyunsung , Yang, Chul-Su , Lee, Hwankyu , Kim, Jong-Ho
Journal of the American Chemical Society v.143 no.36 ,pp. 14635 - 14645 , 2021 , 0002-7863 , American Chemical Society

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.

Antibodies are recognition molecules that can bind to diverse targets ranging from pathogens to small analytes with high binding affinity and specificity, making them widely employed for sensing and therapy. However, antibodies have limitations of low stability, long production time, short shelf life, and high cost. Here, we report a facile approach for the design of luminescent artificial antibodies with nonbiological polymeric recognition phases for the sensitive detection, rapid identification, and effective inactivation of pathogenic bacteria. Transition-metal dichalcogenide (TMD) nanosheets with a neutral dextran phase at the interfaces selectively recognized S. aureus, whereas the nanosheets bearing a carboxymethylated dextran phase selectively recognized E. coli O157:H7 with high binding affinity. The bacterial binding sites recognized by the artificial antibodies were thoroughly identified by experiments and molecular dynamics simulations, revealing the significance of their multivalent interactions with the bacterial membrane components for selective recognition. The luminescent WS2 artificial antibodies could rapidly detect the bacteria at a single copy from human serum without any purification and amplification. Moreover, the MoSe2 artificial antibodies selectively killed the pathogenic bacteria in the wounds of infected mice under light irradiation, leading to effective wound healing. This work demonstrates the potential of TMD artificial antibodies as an alternative to antibodies for sensing and therapy.[FIG OMISSION]

[해외논문] Dissecting functional degradation in NiTi shape memory alloys containing amorphous regions via atomistic simulations

Ko, Won-Seok (School of Materials Science and Engineering, University of Ulsan) , Choi, Won Seok (Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology) , Xu, Guanglong (Tech Institute for Advanced Materials & College of Materials Science and Engineering, Nanjing Tech University) , Choi, Pyuck-Pa (Department of Materials Science and Engineering, Korea Advanced Institute of Science and Technology) , Ikeda, Yuji (Institute for Materials Science, University of Stuttgart) , Grabowski, Blazej (Institute for Materials Science, University of Stuttgart)
Acta materialia v.202 ,pp. 331 - 349 , 2021 , 1359-6454 , Elsevier

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.

Abstract Molecular dynamics simulations are performed to provide a detailed understanding of the functional degradation of nano-scaled NiTi shape memory alloys containing amorphous regions. The origin of the experimentally reported accumulation of plastic deformation and the anomalous sudden increase of the residual strain under cyclic mechanical loading are explained by detailed insights into the relevant atomistic processes. Our work reveals that the mechanical response of shape-memory-alloy pillars under cyclic compression is significantly influenced by the presence of an amorphous-like grain boundary or surface region. The main factor responsible for the observed degradation of superelasticity under cyclic loading is the accumulated plastic deformation and the resultant retained martensite originating from a synergetic contribution of the amorphous and crystalline shape-memory-alloy regions. We show that the reported sudden diminishment of the stress plateaus and of the hysteresis under cyclic loading is caused by the increased stability of the martensite phase due to the presence of the amorphous phase. Based on the identified mechanism responsible for the degradation, we validate reported methods of recovering the superelasticity and propose a new method to prohibit the synergetic contribution of the amorphous and crystalline regions, such as to achieve a sustainable operation of shape memory alloys at small scale. Graphical abstracts [DISPLAY OMISSION]

[해외논문] OH molecule-involved formation of point defects in monolayer graphene

Ryu, Gyeong Hee , Lee, Sungwoo , Kim, Jung Hwa , Lee, Gun-Do , Lee, Zonghoon
Nanotechnology v.32 no.2 ,pp. 025704 , 2021 , 0957-4484 , IOP Publishing

이 논문은 국가슈퍼컴퓨팅센터 프로그램 연구성과물입니다.

AbstractPoint defects in freestanding graphene monolayers such as monovacancies (MVs) and divacancies have been investigated at atomic scale with aberration-corrected transmission electron microscopy and theoretical calculations. In general, these defects can be formed simply by the absence of individual carbon atoms and carbon bond reconstructions in the graphene lattice under electron and ion irradiation. However, in this study, we found that oxygen and hydrogen atoms can be involved in the formation of these point defects caused by the simultaneous detachment of oxygen-carbon atoms. Here we report the effect of the oxygen and hydrogen atoms on the graphene surface forming the point defects under electron beam irradiation, and their role of stabilizing other MVs when composed of 13-5 ring pairs. In addition, theoretical analysis using density functional theory calculations demonstrates that the participating atoms can form the point defects in the intermediate states and stabilize 13-5 ring pairs under electron beam irradiation.

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