Computational Materials Design & Discovery Lab @ KAIST


Moving from UNIST to KAIST: A New Chapter for Our Research Group (May 1st, 2023)

We are excited to announce that our research group has officially moved from UNIST to join the Department of Materials Science and Engineering at the Korea Advanced Institute of Science and Technology (KAIST).

This transition provides us with unparalleled opportunities to access world-class facilities, resources, and expertise at KAIST. We are particularly looking forward to working with renowned professors and talented students at our new institution, contributing to the scientific excellence and innovation fostered by the department. 

As we embark on this exciting new chapter, we express our gratitude to both UNIST and KAIST for their support during this transition. 

Our research interests are focused on understanding the materials' properties and reaction mechanism at atomic scale and developing new energy storage materials such as electrodes and solid electrolytes for rechargeable batteries using by combining experimental and computational methods. We are also interested in automated materials discovery for energy applications using artificial intelligence (AI), machine learning (ML), and robotics. See the details.

Keywords: lithium-ion batteries, first-principles, density functional theory, DFT, artificial intelligence, machine learning, self-driving lab

본 연구실에서는 제일원리 (first-principles) 전산모사 기법을 통해 이차전지용 전극 소재와 고체 전해질 소재에 대해 원자 단위에서 깊이 있게 이해하고 이를 바탕으로 신규 소재를 개발하고 기존 소재의 성능 향상시키는 연구를 진행하고 있습니다. 개발된 소재를 실험적으로 고상법, 기계화학적 합성법 등으로 합성하고 리튬이온전지(코인셀, 파우치셀)전고체전지(가압셀)를 직접 만들어 성능을 검증하고 작동원리와 열화 매커니즘을 찾아 성능 개선 연구를 진행하고 있습니다. 연구실 내에서 실험과 전산모사를 동시에 수행함으로 시너지 있고 효율적인 연구 개발을 진행하고 있습니다. 또한 인공지능 (artificial intelligence)기계학습 (Machine learning), 로봇공학 (robotics)을 조합하여 자동 합성/분석을 통한 재료 개발에 대한 연구를 진행하고 있습니다. (자세한 내용 보기)

키워드: 유니스트, 리튬 이온 전지, 배터리, 이차전지, 전고체전지, 고체전해질, 합성, 실험, 제일원리계산, 밀도범함수이론, 인공지능, 머신러닝, 자율 실행 연구실, 자율 주행 실험실

Recent News

May 2023

Ukseon's recent work on the new liquid electrolyte for safer Li-ion batteries with Dr. Minah Lee and Dr. Jayeon Baek has been published in Energy & Environmental Science!

Jae-Seung's recent work on electrostatic covalent organic frameworks (COFs) for improved Li metal batteries (LMBs) with Prof. Sang-Young Lee has been published in ACS Energy Letter!

Jae-Seung's recent work on the new concept of solid electrolytes for all-solid-state batteries with Prof. Kyung-Wan Nam & Prof. Yoon Seok Jung has been published in Nature Communications!

March 2023

Eunryeol and Dong-Hwa's recent work on the new cathode materials for Li-ion batteries with Prof. Jinhyuk Lee at McGill University and Prof. Hyun-Wook Lee at UNIST has been published in Advanced Materials! It has been featured on the front cover.

We reveal the multiphase heterogeneous nature of ultrahigh-energy Mn-based partially disordered Li-ion cathodes through combined experimental and computational studies. This fundamental understanding enables novel nanocomposite design, wherein a phase fraction of the nanocomposites is manipulated. Consequently, cathodes engineered via nanocomposite engineering exhibit superior reversible redox properties and improved cycle retention.

November 2022

서동화 교수가 ‘세계 상위 1% 연구자(HCR)’에 선정되었습니다. HCR은 분야별로 논문이 인용된 횟수를 정리해 매년 발표하는 ‘상위 1% 연구자’ 명단입니다. 올해 명단에 이름을 올린 한국 기관 소속 연구자는 70명(중복 제외 63명)입니다. 서동화 교수는 리튬이온전지를 비롯한 이차전지 분야의 전문가로 여러 분야에서 상당한 영향력을 갖는 우수 연구자(Cross-field)로 뽑혔습니다. (연합뉴스, 매일경제 외 25개의 신문, 방송 매체에 보도됨)

Dong-Hwa is listed as one of Clarivate’s Highly Cited Researchers (HCR) 2022.

Highly Cited Researchers have demonstrated significant and broad influence reflected in their publication of multiple highly cited papers over the last decade. These highly cited papers rank in the top 1% by citations for a field or fields and publication year in the Web of Science™. Of the world’s population of scientists and social scientists, Highly Cited Researchers™ are 1 in 1,000.

September 2022

Dong-Yeon and Dong-Hwa's recent work with Prof. Soojin Park at POSTECH has been published in Advanced Functional Materials!

We developed an anode-free Li metal battery with an ion-conductive layer coated Cu current collector in typical carbonate-based electrolytes, which delivered exceptionally high discharge capacity retention. Our DFT calculations demonstrated the beneficial effect of Li hosting behavior of the ion-conductive layer. [KBS, 연합뉴스, 동아과학, 매일경제, 한국경제, 전자신문 등]

August 2022

Yubin Chung, and Youngkwang Jung joined the group as a MS student. Welcome to CEMS lab!

July 2022

Jae Eun Joo joined the group for Undergraduate Research Internship. Welcome to CEMS lab!

April 2022

Youngkwang Jung joined the group for Undergraduate Research Internship. Welcome to CEMS lab!

한국에너지기술연구원, 한국원자력연구원, 한양대학교, 전남대학교, GIST, 부경대학교, 숙명여자대학교 등의 연구과 함께 산업통산자원부 주관의 "저탄소 고부가 전극 재제조 혁신기술개발사업"에 대해 5년간 연구하게 되었습니다. 

Our team with Prof. Hyun-Kon Song (ECHE, UNIST) will work on new organic electrolyte for Li-metal batteries funded by SAMSUNG Future technique development foundation.

March 2022

Minjun Kwon, SeungHui Ham, and Jaekyeong Han joined the group as a PhD student. Hojoon Kim, Yuseon Choi, and Ukseon Shin joined the group for Undergraduate Research Internship. Welcome to CEMS lab!

We are going to work on lithium-excess cathode materials for lithium-ion batteries funded by POSCO TJ Park Foundation (2022~2024).

January 2022

Seung Ho joined the group for Undergraduate Research Internship. Welcome to CEMS lab!

We are going to work on cathode materials for lithium-ion batteries funded by LG Chem (2022~2023).

We got a new glove box (KIYON), Mixer/Mill Machine (SPEX 8000D Dual Mixer/Mill), Spray Dryer (Yamato ADL311-A), and 48 more channels for Battery Cycler System (WonATech WBCS3000).

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