Faculty Profiles - NISHINA Yuta

Papers - NISHINA Yuta

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Selective Reduction Mechanism of Graphene Oxide Driven by the Photon Mode versus the Thermal Mode. Reviewed International journal

Masaki Hada, Kiyoshi Miyata, Satoshi Ohmura, Yusuke Arashida, Kohei Ichiyanagi, Ikufumi Katayama, Takayuki Suzuki, Wang Chen, Shota Mizote, Takayoshi Sawa, Takayoshi Yokoya, Toshio Seki, Jiro Matsuo, Tomoharu Tokunaga, Chihiro Itoh, Kenji Tsuruta, Ryo Fukaya, Shunsuke Nozawa, Shin-Ichi Adachi, Jun Takeda, Ken Onda, Shin-Ya Koshihara, Yasuhiko Hayashi, Yuta Nishina

ACS nano 13 ( 9 ) 10103 - 10112 2019.9

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

A two-dimensional nanocarbon, graphene, has attracted substantial interest due to its excellent properties. The reduction of graphene oxide (GO) has been investigated for the mass production of graphene used in practical applications. Different reduction processes produce different properties in graphene, affecting the performance of the final materials or devices. Therefore, an understanding of the mechanisms of GO reduction is important for controlling the properties of functional two-dimensional systems. Here, we determined the average structure of reduced GO prepared via heating and photoexcitation and clearly distinguished their reduction mechanisms using ultrafast time-resolved electron diffraction, time-resolved infrared vibrational spectroscopy, and time-dependent density functional theory calculations. The oxygen atoms of epoxy groups are selectively removed from the basal plane of GO by photoexcitation (photon mode), in stark contrast to the behavior observed for the thermal reduction of hydroxyl and epoxy groups (thermal mode). The difference originates from the selective excitation of epoxy bonds via an electronic transition due to their antibonding character. This work will enable the preparation of the optimum GO for the intended applications and expands the application scope of two-dimensional systems.

DOI： 10.1021/acsnano.9b03060

A Biodegradable Multifunctional Graphene Oxide Platform for Targeted Cancer Therapy Reviewed

Martin Cristina, Ruiz Amalia, Keshavan Sandeep, Reina Giacomo, Murera Diane, Nishina Yuta, Fadeel Bengt, Bianco Alberto

ADVANCED FUNCTIONAL MATERIALS 29 ( 39 ) 2019.9

Language：English Publishing type：Research paper (scientific journal) Publisher：WILEY-V C H VERLAG GMBH

The design of multifunctional materials able to both selectively deliver a drug into cells in a targeted manner and display an enhanced propensity for biodegradation is an important goal. Here, graphene oxide (GO) is functionalized with the chemotactic peptide N-formyl-methionyl-leucyl-phenylalanine (fMLP) known to interact with the formyl peptide receptor, which is expressed in different cancer cells, including cervical carcinoma cells. This study highlights the ability of GOfMLP for targeted drug delivery and cancer cell killing and the subsequent degradation capacity of the hybrid. Biodegradation is assessed via Raman spectroscopy and transmission electron microscopy. The results show that GOfMLP is susceptible to faster myeloperoxidase-mediated degradation. The hybrid material, but not GO, is capable of inducing neutrophil degranulation with subsequent degradation, being the first study showing inducible neutrophil degradation by the nanomaterial itself with no prior activation of the cells. In addition, confocal imaging and flow cytometry using HeLa cells demonstrate that GOfMLP is able to deliver the chemotherapeutic agent doxorubicin faster into cells, inducing higher levels of apoptosis, when compared to nonfunctionalized GO. The results reveal that GOfMLP is a promising carrier able to efficiently deliver anticancer drugs, being endowed with the ability to induce its own biodegradation.

DOI： 10.1002/adfm.201901761

Ir-Catalyzed Reduction of Carbonyl Compounds Using Biogenetic Alcohols

Yuta Nishina

INORGANICS 7 ( 9 ) 2019.9

Language：English Publishing type：Research paper (scientific journal) Publisher：MDPI

Biomass has gained great attention as an alternative to fuel-derived chemicals. This report concerns new catalytic systems consisting of [IrCp*Cl-2](2) (Cp*: Pentamethylcyclopentadienyl) for the reduction of aldehyde and biogenetic alcohols as hydrogen sources. [IrCp*Cl-2](2) has been used as a transfer hydrogenation catalyst using fossil fuel-derived alcohols as hydrogen sources in the presence of a base. In contrast, our system does not require any base, and the reaction can proceed in water. Various types of biogenetic alcohols can be used as hydrogen sources, such as monosaccharides, oligosaccharides, and glycerol. Aromatic and aliphatic aldehydes, as well as ketones, were successfully reduced to the corresponding alcohols in the present system.

DOI： 10.3390/inorganics7090114

Polymer-Brush-Decorated Graphene Oxide: Precision Synthesis and Liquid-Crystal Formation Reviewed

Ohno Kohji, Zhao Chenzhou, Nishina Yuta

LANGMUIR 35 ( 33 ) 10900 - 10909 2019.8

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

Given the specificity of the structure and function of graphene oxide (GO), hybridization with a variety of compounds will further extend its applications. To that end, we examined a new method for introducing a polymer brush onto the GO surface. In this method, GO was surface-modified with 2-((3-((2-bromo-2-methylpropanoyl)oxy)propyl)thio)ethylamine hydrochloride, which is a newly synthesized compound that contains an initiating group for atom transfer radical polymerization (ATRP) and an amino group for reacting with the epoxy groups on the GO surface. The ATRP-initiator-functionalized GO was then used as a substrate for the surface-initiated ATRP of methyl methacrylate (MMA), which produced graft polymers of poly(MMA) (PMMA) with targeted molecular weights and narrow molecular weight distributions; the average graft density was similar to 0.06 chains/nm(2). Because of their high dispersibilities and structural anisotropies, the PMMA-brush-decorated GOs formed lyotropic liquid crystals in their suspensions. In addition, similar suspensions with relatively high hybrid concentrations exhibited structural color that depended on the concentration.

DOI： 10.1021/acs.langmuir.9b01747

Influence of pressure of nitrogen gas on structure and thermoelectric properties of acid-treated PEDOT:PSS films Reviewed

May Thu Zar Myint, Hirotaka Inoue, Susumu Ichimura, Takeshi Nishikawa, Yuta Nishina, Aung Ko Ko Kyaw, Yasuhiko Hayashi

Journal of Materials Science: Materials in Electronics 30 ( 14 ) 13534 - 13542 2019.7

Language：English Publishing type：Research paper (scientific journal) Publisher：SPRINGER

© 2019, Springer Science+Business Media, LLC, part of Springer Nature. Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) is the most commonly investigated conductive polymer due to its unique thermoelectric properties. Several post treatments using various acids have been reported to improve the thermoelectric properties of PEDOT:PSS. In most articles, however, only the role of acids on the structure and thermoelectric properties of PEDOT:PSS were reported. In this article, we report the major role of the pressure of nitrogen gas (N2) on the structure and thermoelectric properties of PEDOT:PSS after treatment with various acids at optimized temperatures. After treatment with acids followed by N2 gas-passing, electrical conductivity enhances significantly. Therefore, N2 gas-passing after acid treatments results in higher thermoelectric properties than other traditional acid treatment methods. The enhancement in electrical conductivity is attributed to the removal of insulating PSS and the conformational change of the PEDOT chain. Furthermore, the pressure of N2 is responsible for the additional conformation of PEDOT chain, favoring the linear orientation of the PEDOT structure and resulting in an improvement of the electrical conductivity.

DOI： 10.1007/s10854-019-01721-2

Bipolar anodic electrochemical exfoliation of graphite powders Reviewed

Hideki Hashimoto, Yusuke Muramatsu, Yuta Nishina, Hidetaka Asoh

Electrochemistry Communications 104 2019.7

Language：English Publishing type：Research paper (scientific journal) Publisher：ELSEVIER SCIENCE INC

© 2019 The Authors The electrochemical exfoliation of graphite has attracted considerable attention as a method for large-scale, rapid production of graphene and graphene oxide (GO). As exfoliation typically requires direct electrical contact, and is limited by the shape and/or size of the starting graphite, treatment of small graphite particles and powders, the typical form available commercially, is extremely difficult. In this study, GO nanosheets were successfully prepared from small graphite particles and powders by a bipolar electrochemical process. Graphite samples were placed between two platinum feeder electrodes, and a constant current was applied between the feeder electrodes using dilute sulfuric acid as the electrolyte. Optical microscopy, atomic force microscopy, X-ray diffractometry, Raman spectroscopy, and X-ray photoelectron spectroscopy were employed to examine the samples obtained after electrolysis. The results obtained from these analyses confirmed that anodic electrochemical exfoliation occurs in the graphite samples, and the exfoliated samples are basically highly crystalline GO nanosheets with a low degree of oxidation (C/O = 3.6–5.3). This simple electrochemical method is extremely useful for preparing large amounts of graphene and GO from small particles of graphite.

DOI： 10.1016/j.elecom.2019.06.001

Force-driven reversible liquid-gas phase transition mediated by elastic nanosponges Reviewed

Nomura, Keita, Nishihara, Hirotomo, Yamamoto, Masanori, Gabe, Atsushi, Ito, Masashi, Uchimura, Masanobu, Nishina, Yuta, Tanaka, Hideki, Miyahara, Minoru T., Kyotani, Takashi

NATURE COMMUNICATIONS 10 ( 1 ) 2019.6

Language：English Publishing type：Research paper (scientific journal) Publisher：NATURE PUBLISHING GROUP

Nano-confined spaces in nanoporous materials enable anomalous physicochemical phenomena. While most nanoporous materials including metal-organic frameworks are mechanically hard, graphene-based nanoporous materials possess significant elasticity and behave as nanosponges that enable the force-driven liquid-gas phase transition of guest molecules. In this work, we demonstrate force-driven liquid-gas phase transition mediated by nanosponges, which may be suitable in high-efficiency heat management. Compression and free-expansion of the nanosponge afford cooling upon evaporation and heating upon condensation, respectively, which are opposite to the force-driven solid-solid phase transition in shape-memory metals. The present mechanism can be applied to green refrigerants such as H2O and alcohols, and the available latent heat is at least as high as 192 kJ kg(-1). Cooling systems using such nanosponges can potentially achieve high coefficients of performance by decreasing the Young's modulus of the nanosponge.

DOI： 10.1038/s41467-019-10511-7

"Ultramixing": A Simple and Effective Method To Obtain Controlled and Stable Dispersions of Graphene Oxide in Cell Culture Media Reviewed

Giacomo Reina, Amalia Ruiz, Diane Murera, Yuta Nishina, Alberto Bianco

ACS APPLIED MATERIALS & INTERFACES 11 ( 8 ) 7695 - 7702 2019.2

Language：English Publishing type：Research paper (scientific journal) Publisher：AMER CHEMICAL SOC

The last decade has seen an increase in the application of graphene oxide (GO) in the biomedical field. GO has been successfully exploited for its ability to deliver many kinds of drugs into target cells. However, GO toxicity assessment is still controversial. Several studies have demonstrated that GO protein coating is crucial to alleviate the material's toxicity. Besides, coronation leads to the formation of big agglomerates, reducing the cellular uptake of the material and thus its therapeutic efficiency. In this work, we propose a simple and efficient method based on rapid (ultra-turrax, UT) mixing to control protein corona formation. Using the UT protocol, we were able to reduce GO agglomeration in the presence of proteins and obtain stable GO dispersions in cell culture media. By labelling GO with luminescent nanoparticles (quantum dots), we studied the GO internalization kinetic and efficiency. Comparing the "classic" and UT protocols, we found that the latter allows faster and more efficient internalization both in macrophages and HeLa cells without affecting cell viability. We believe that the use of UT protocol will be interesting and suitable for the preparation of next-generation GO-based drug-delivery platforms.

DOI： 10.1021/acsami.8b18304

Electrical conductivity and optical bandgap of carbonized cellulose nanofiber papers

D. Fukushima, K. Nagashima, T. Takahashi, T. Yanagida, Y. Nishina, K. Uetani, M. Nogi, H. Koga

2019.1

Excitation density dependence of the photoreduction on graphene oxides by single-shot transient absorption spectroscopy

Arashida Y., Motoyama T., Ishihara M., Sawa T., Hada M., Nishina Y., Katayama I., Takeda J.

Meeting Abstracts of the Physical Society of Japan 74.1 1645 - 1645 2019

Chemical functionalization of graphitic nanocarbons

Nishina, Y.

Molecular Technology: Materials Innovation 2019

Tribological properties of oxidized wood-derived nanocarbons with same surface chemical composition as graphene oxide for additives in water-based lubricants Reviewed

Kinoshita Hiroshi, Suzuki Kyoko, Suzuki Tsutomu, Nishina Yuta

DIAMOND AND RELATED MATERIALS 90 101 - 108 2018.11

Language：English Publishing type：Research paper (scientific journal) Publisher：ELSEVIER SCIENCE SA

The tribological properties of oxidized wood-derived nanocarbons (oWNCs), which have the same surface chemical composition as graphene oxide (GO), were investigated as additives in water-based lubricants using a sintered tungsten carbide ball and a stainless steel flat plate with a reciprocating sliding configuration. WNCs were synthesized from four kinds of Japanese wood powder by metal-catalyzed carbonization, and were strongly oxidized by a modified Hummer's method. The four oWNCs have aggregated chain-like nanostructures and maintain graphitic layers. In addition, the four oWNCs were well-dispersed in water due to their high level of oxidation. The four oWNC aqueous dispersions improved lubrication. In particular, the aqueous dispersion of the oWNC derived from Japanese cedar (J. Cedar) wood powder showed a very low friction coefficient and formed a thick tribofilm on the plate surface. The most distinctive properties of the J. Cedar oWNC, compared to the other oWNCs, were the small primary and secondary particle sizes, which were much smaller than those of the other oWNCs. The small-sized J. Cedar oWNC may possibly enter the frictional interface, preventing direct contact between the ball and plate surfaces and forming a tribofilm.

DOI： 10.1016/j.diamond.2018.09.026

Specific growth inhibitors of Ralstonia solanacearum, Xanthomonas oryzae pv. oryzae, X. campestris pv. campestris, and Clavibacter michiganensis subsp. michiganensis Reviewed

Geofrey Sing'ombe Ombiro, Taku Sawai, Yoshiteru Noutoshi, Yuta Nishina, Hidenori Matsui, Mikihiro Yamamoto, Kazuhiro Toyoda, Yuki Ichinose

Microbiological Research 215 29 - 35 2018.10

Language：English Publishing type：Research paper (scientific journal) Publisher：Elsevier GmbH

Plant pathogenic bacteria cause huge yield losses in crops globally. Therefore, finding effective bactericides to these pathogens is an immediate challenge. In this study, we sought compounds that specifically inhibit the growth of Ralstonia solanacearum. As a result, we identified one promising compound, 1-(4-bromophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-β-carboline, which inhibited the growth of R. solanacearum (Rs1002) from a pilot library of 376 chemicals provided from RIKEN. We further obtained its structural analogues and assessed their ability to inhibit Rs1002 growth. Then we identified five compounds, named ralhibitins A to E, that specifically inhibit growth of Rs1002 at &gt
5 μg/ml final concentration. The most effective compounds, ralhibitins A, C, and E completely inhibited the growth of Rs1002 at 1.25 μg/ml. In addition, ralhibitins A to E inhibited growth of Xanthomonas oryzae pv. oryzae but not the other bacteria tested at a final concentration of 10 μg/ml. Whereas, ralhibitin E, besides inhibiting R. solanacearum and X. oryzae pv. oryzae, completely inhibited the growth of X. campestris pv. campestris and the Gram-positive bacterium Clavibacter michiganensis subsp. michiganensis at 10 μg/ml. Growth inhibition by these compounds was stable at pH 6–9 and after autoclaving. Because Rs1002 grew in the culture medium in which ralhibitins were incubated with the ralhibitin-insensitive bacteria, the unaffected bacteria may be able to inactivate the inhibitory effect of ralhibitins. These results suggest that ralhibitins might be potential lead compounds for the specific control of phytopathogenic bacteria.

DOI： 10.1016/j.micres.2018.06.005

Photoreduction dynamics of graphene oxides by single-shot transient absorption spectroscopy

Arashida Yusuke, Ishihara Masaki, Suzuki Takayuki, Motoyama Tatsuhiro, Sawa Takayoshi, Mizote Shota, Hada Masaki, Nishina Yuta, Katayama Ikufumi, Takeda Jun

JSAP Annual Meetings Extended Abstracts 2018.2 747 - 747 2018.9

Investigation of active sites for C-H functionalization on carbon-based catalyst: Effect of nitrogen-containing functional groups and radicals Reviewed

Ahmad Muhammad Sohail, Suzuki Hideyuki, Wang Chen, Zhao Min, Nishina Yuta

JOURNAL OF CATALYSIS 365 344 - 350 2018.9

Language：English Publishing type：Research paper (scientific journal) Publisher：ACADEMIC PRESS INC ELSEVIER SCIENCE

Transition metal catalyzed carbon-carbon bond formation reactions have become important transformations in organic synthesis. In this study, we have explored a general strategy of transition metal free carbocatalytic carbon-hydrogen (C-H) functionalization. A carbon-based catalyst bearing nitrogen functional groups can facilitate the C-H functionalization of unactivated arenes to obtain biaryl products. We propose the active sites on the catalyst by analyzing its chemical composition before and after reaction, in-situ FT-IR, in-situ electron spin resonance (ESR), and density function theory calculation. As a result, stable NH groups and radicals were found to be effective for the reaction, providing high recyclability of the catalyst. The present methodology offers a diverse substrate scope without any dry or inert conditions, thus opening the door for an alternative to the conventional metal-based coupling reactions. (C) 2018 Elsevier Inc. All rights reserved.

DOI： 10.1016/j.jcat.2018.07.013

New insertion support device assisted the accurate placement of tunneled cuffed catheter: First experience of 10 cases

Toshiaki Ohara, Kazufumi Sakurama, Satoshi Hiramatsu, Toshimasa Karai, Toshiaki Sato, Yuta Nishina

JOURNAL OF VASCULAR ACCESS 19 ( 5 ) 501 - 505 2018.9

Language：English Publishing type：Research paper (scientific journal) Publisher：SAGE PUBLICATIONS LTD

Introduction: The tunneled cuffed catheter is used in hemodialysis patients for whom an arteriovenous fistula or arteriovenous graft is not suitable or for bridging usage of them. Accurate placement of a tunneled cuffed catheter is necessary for safe hemodialysis, but placement is sometimes difficult because of individual body differences. We developed a new device to support accurate placement of the tunneled cuffed catheter. In this study, we report our first clinical experience of the device.Methods: We made the device by expanded polytetrafluoroethylene with some special processes. The processes enable it to maintain plasticity and temporary shape in the autoclaved condition. The device is laid on the surface of the patient's body to mark the root of the catheter with a felt-tipped marker before catheterization. That enables us to know the accurate catheter root and tunneled cuffed catheter exit site on the body surface. Ten patients underwent tunneled cuffed catheter insertion according to the marking.Case description: The mean age was 71.3 +/- 12.8 years. The tunneled cuffed catheter was safely placed according to the marking in all patients, and all catheter tips were placed in the right atrium. The mean verification tip location difference before and after catheterization was 0.70 +/- 0.48 cm. This result indicated that the device could assist in inserting a catheter accurately within an error of 1.18 cm. The tunneled cuffed catheters were patent in all the cases, without replacement and complications until the end of bridging use or during the observation period.Conclusion: Our newly developed insertion support device enhances safety and prevents catheter waste during replacement.

DOI： 10.1177/1129729818771884

A facile synthesis of a SnO2/Graphene oxide nano-nano composite and its photoreactivity Reviewed

Tomoyuki Tajima, Haruko Goto, Masayasu Nishi, Takahiro Ohkubo, Yuta Nishina, Hideaki Miyake, Yutaka Takaguchi

Materials Chemistry and Physics 212 149 - 154 2018.6

Language：English Publishing type：Research paper (scientific journal) Publisher：Elsevier Ltd

A novel SnO2/graphene oxide (GO) nano-nano composite was prepared by a facile sol–gel process. X-Ray diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, and nitrogen adsorption–desorption isotherms measurements confirmed the formation of a SnO2/GO nano-nano composite. The photoreaction of this SnO2/GO nano-nano composite was studied via the photodegradation of rhodamine B (RhB). Interestingly, the degradation mode of RhB in oxygen-saturated solution is photocatalytic reaction, but the degradation mode in argon-saturated solution is not photocatalytic reaction.

DOI： 10.1016/j.matchemphys.2018.03.046

Graphene oxide size and oxidation degree govern its supramolecular interactions with siRNA Reviewed

Giacomo Reina, Ngoc Do Quyen Chau, Yuta Nishina, Alberto Bianco

NANOSCALE 10 ( 13 ) 5965 - 5974 2018.4

Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY

Several studies have demonstrated the ability of graphene oxide (GO) to efficiently adsorb small-interfering RNA (siRNA) on its surface and to transport it into cells. However, studies on whether and how siRNA interacts with GO are still inconclusive. In this context, understanding the interaction between GO and siRNA is fundamental to design new efficient gene silencing tools. In this work, the interactions between GO and siRNA molecules were systematically investigated. We focused on how the GO size, oxygenated groups present on the surface and chemical functionalization affect the double helix siRNA structure, using gel electrophoresis, UV-Vis spectroscopy, fluorescence resonance energy transfer (FRET) and circular dichroism (CD). We found that the siRNA secondary structure was clearly altered by the interaction with GO flakes. In addition, we were able to correlate the double strand damage with the size and the oxygenated groups present on the GO sheets. Finally, we demonstrated that GO functionalized with low molecular weight polyethyleneimine (PEI, 800 Da) is able to protect siRNA from structural modifications. We believed that this research effort will improve our understanding of the behavior of GO/siRNA complexes, and thus facilitate the design of appropriate bio/nanointerfaces and new efficient gene silencing systems.

DOI： 10.1039/c8nr00333e

Simultaneous improvement in electrical conductivity and Seebeck coefficient of PEDOT:PSS by N-2 pressure-induced nitric acid treatment Reviewed

May Thu Zar Myint, Masaki Hada, Hirotaka Inoue, Tatsuki Marui, Takeshi Nishikawa, Yuta Nishina, Susumu Ichimura, Masayoshi Umeno, Aung Ko Ko Kyaw, Yasuhiko Hayashi

RSC ADVANCES 8 ( 64 ) 36563 - 36570 2018

Language：English Publishing type：Research paper (scientific journal) Publisher：ROYAL SOC CHEMISTRY

As a thermoelectric (TE) material suited to applications for recycling waste-heat into electricity through the Seebeck effect, poly(3,4-ethylenedioxythiophene):poly(4-styrenesulfonic acid) (PEDOT:PSS) is of great interest. Our research demonstrates a comprehensive study of different post-treatment methods with nitric acid (HNO3) to enhance the thermoelectric properties of PEDOT:PSS. The optimum conditions are obtained when PEDOT:PSS is treated with HNO3 for 10 min at room temperature followed by passing nitrogen gas (N-2) with a pressure of 0.2 MPa. Upon this treatment, PEDOT:PSS changes from semiconductor-like behaviour to metal-like behaviour, with a simultaneous enhancement in the electrical conductivity and Seebeck coefficient at elevated temperature, resulting in an increase in the thermoelectric power factor from 0.0818 to 94.3 W m(-1) K-2 at 150 degrees C. The improvement in the TE properties is ascribed to the combined effects of phase segregation and conformational change of the PEDOT due to the weakened coulombic attraction between PEDOT and PSS chains by nitric acid as well as the pressure of the N-2 gas as a mechanical means.

DOI： 10.1039/c8ra06094k

Metaheuristic Ab Initio Optimum Search for Doping Effects in Nanocarbons Reviewed

Tsuruta Kenji, Mitani Keiichi, Al Asad, Md. Abdullah, Nishina Yuta, Gotoh Kazuma, Ishikawa Atsushi

THERMEC 2018: 10TH INTERNATIONAL CONFERENCE ON PROCESSING AND MANUFACTURING OF ADVANCED MATERIALS 941 2356 - 2359 2018

Language：English Publishing type：Research paper (international conference proceedings) Publisher：TRANS TECH PUBLICATIONS LTD

We have developed a combined approach of metaheuristic optimization algorithms (MOA), such as the genetic algorithm, with an ab-initio materials simulation engine. Concurrent run of the ab-initio calculations with each different parameter set selected by the MOA searches the optimum condition within a given input-parameter space. Using this methodology, the optimum dopant and its position/structure at a graphene edge are found to be a multiple N-atoms doping at graphitic sites, which predicts to lead to better charging/discharging performance when it is used as an anode material of Li-ion battery.

DOI： 10.4028/www.scientific.net/MSF.941.2356

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