정우석

선임연구원 | 원자단위 전산모사

이름

정우석 (WooSeok Jeong)

선임연구원 · 원자단위 전산모사

wjeong@kier.re.kr
042-860-3424

관심 연구분야

  • Machine learning potentials for molecular simulations
  • Large-scale computational screening/modeling of porous materials (zeolites, MOFs, COFs, …)
  • Multi-level atomistic simulation approaches to simulate adsorption and chemical reactions
  • High level of theory quantum chemistry calculation methods beyond DFT

연구분야

제일원리 계산 및 분자 시뮬레이션을 통한 다공성 물질 시뮬레이션

  • 제올라이트, 금속-유기물 구조체 (Metal-Organic Frameworks, MOFs)를 비롯한 다양한 결정질 다공성 물질에서 가스저장 (수소, 메탄), 분리/추출 (이산화탄소, 물)을 위한 물질 선별 및 가스 흡착메커니즘 분석

다양한 레벨의 양자화학 계산방법론을 활용한 촉매 연구 및 대규모 선별분석 연구

  • 분자계 물질에서 Conformer search 및 Interaction energy 계산을 Semi-empirical method부터 DFT, MP2, CCSD 계산방법론을 활용해 Multi-stage로 수행

양자화학 계산법과 머신러닝 모델 결합을 통한 계산방법론 개발

  • DFT 계산법 보다 상위 계산방법론인 다전자배치 계산법과 관련해 활성영역 (Active space) 자동화 프로토콜 개발 및 유기분자의 들뜬 상태 계산을 위한 Active Learning Configuration Interaction 방법론 개발
  • 다공성 물질에서 가스 흡착을 보다 정밀하게 모사하면서도, 실험과 비교할 수 있는 물성치 계산을 위해 멀티레벨 하이브리드 머신러닝 포텐셜 개발 중

참여 과제 이력

  • 포집 이산화탄소와 수전해 수소로부터 고에너지밀도(≥ 40 MJ/kg) 고상 합성원유 생산을 위한 CCU 통합공정 개발 (윤민혜, 2025-현재)
  • 인공지능 및 데이터를 활용한 수전해용 프로톤전도성 소재의 HUB 구축 (홍종은, 2024-현재)
  • 이산화탄소와 수소로부터 지속가능항공유 (e-SAF) 생산기술 개발 (윤민혜, 2023-현재)
  • 탄소중립 달성을 위한 건물/가정용 열원 시스템의 전기화 기술 (고밀도 Thermal ESS 기술) (홍성국, 2023-현재)
  • 매립지 바이오가스 활용 친환경 리뉴어블 납사 생산기술 개발 (천동현, 2024)
  • 폐플라스틱으로부터 저가형 MOF 소재 제조 기술 개발 (이유리, 2024)
  • 불화가스 분해용 장수명 고효율 촉매 분해 공정 개발 (조동우, 2023-2024)
  • 합성가스로부터 고순도 선형알파올레핀 생산 기술개발 (천동현, 2023)

Publications

Development of Potassium Carbonate-based Thermochemical Materials for Space Heating. Seo Been Ko, Asriadi Sakka, Gahyun Kim, Duckjae Wei, Seongeun Kim, Soo Hyun Choi, Jiho Yoo, WooSeok Jeong, Sung-Kook Hong, and Chan Young Park. Journal of Energy Storage, 2025, 128, 117204.

Machine Learning-Assisted Design of Metal–Organic Frameworks for Hydrogen Storage: A High-Throughput Screening and Experimental Approach. Wan-Tae Kim, Weon-Gyu Lee, Hong-Eun An, Hiroyasu Furukawa, WooSeok Jeong, Sung-Chul Kim, Jeffrey R. Long, Sohee Jeong, and Jung-Hoon Lee. Chemical Engineering Journal, 2025, 507, 160766.

Monte Carlo Simulations of Water Adsorption in Aluminum Oxide Rod-Based Metal–Oragnic Frameworks. Saumil Chheda, WooSeok Jeong, Nikita Hanikel, Laura Gagliardi, and J. Ilja Siepmann. Journal of Physical Chemistry C, 2023, 127, 7837–7851.

Leveraging Nitrogen-Linkages in the Formation of a Porous Thorium-Organic Nanotube Suitable for Iodine Capture. Ashley M. Hastings, Debmalya Ray, Sylvia L. Hanna, WooSeok Jeong, Zhijie Chen, Allen G. Oliver, Laura Gagliardi, Omar K. Farha, and Amy E. Hixon. Inorganic Chemistry, 2022, 61, 9480–9492.

Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons. WooSeok Jeong, Carlo Alberto Gaggioli, and Laura Gagliardi. Journal of Chemical Theory and Computation, 2021, 17 (12), 7518–7530.

Evolution of Water Structures in Metal-Organic Frameworks for Improved Atmospheric Water Harvesting. Nikita Hanikel, Xiaokun Pei, Saumil Chheda, Hao Lyu, WooSeok Jeong, Joachim Sauer, Laura Gagliardi, and Omar M. Yaghi. Science, 2021, 374, 454–459.

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66. Ashley M. Hastings, Debmalya Ray, WooSeok Jeong, Laura Gagliardi, Omar K. Farha, and Amy E. Hixon. Journal of the American Chemical Society, 2020, 142 (20), 9363–9371.

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation. WooSeok Jeong, Samuel J. Stoneburner, Daniel King, Ruye Li, Andrew Walker, Roland Lindh, and Laura Gagliardi. Journal of Chemical Theory and Computation, 2020, 16 (4), 2389–2399.

Metal-Organic Frameworks with Metal-Catecholates for O2/N2 Separation. Hakan Demir, Samuel J. Stoneburner, WooSeok Jeong, Debmalya Ray, Xuan Zhang, Omar K. Farha, Cristopher J. Cramer, J. Ilja Siepmann, and Laura Gagliardi. The Journal of Physical Chemistry C, 2019, 123 (20), 12935–12946.

Modeling Adsorption Properties of Structurally Deformed Metal-Organic Frameworks Using Structure-Property Map. WooSeok Jeong, Dae-Woon Lim, Sungjune Kim, Aadesh Harale, Minyoung Yoon, Myunghyun Paik Suh and Jihan Kim. Proceedings of the National Academy of Sciences of the United States of America, 2017, 114 (30), 7923–7928.

Understanding the Mechanisms of CO2 Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions. WooSeok Jeong and Jihan Kim. The Journal of Physical Chemistry C, 2016, 120 (41), 23500–23510.

Performance of Supercritical Brayton Cycle Using CO2-Based Binary Mixture at Varying Critical Points for SFR Applications. Woo Seok Jeong and Yong Hoon Jeong. Nuclear Engineering and Design, 2013, 262, 12–20.

Potential Improvements of Supercritical Recompression CO2 Brayton Cycle by Mixing Other Gases for Power Conversion System of a SFR. Woo Seok Jeong, Jeong Ik Lee, and Yong Hoon Jeong. Nuclear Engineering and Design, 2011, 241 (6), 2128–2137.

특허/지식재산권

Artificial Intelligence-Guided Molecular Screening for Coordination Framework Compounds. Bojun Feng, Saumil Praphool Chheda, Gautam Stroscio, WooSeok Jeong, Nikita Hanikel, Jason F. Nichols, Laura Gagliardi, Omar Mwannes Yaghi, David Roger Moore. US Patent (Pub. No.: US 2024/0331807 A1), Oct. 3, 2024.

System for Increasing Supercritical Brayton Cycle Efficiency through Shift of Critical Point using Gas Mixture. Yong Hoon Jeong, Jeong Ik Lee, Won Joon Chang, Lee Jewhan, Jong Hyuk Lee, Woo Seok Jeong. Korea Patent (RN: 1011382230000), April 13, 2012.