SNU CBE

분자동역학 시뮬레이션 molecular dynamics simulation

방법 · 계산·시뮬레이션

27학부 논문
6교수
850억 국가 R&D(2015–24)
+53%증가율
5.62%서울대 비중

원자 간 힘을 바탕으로 운동방정식을 풀어 분자 집단의 시간에 따른 거동을 모의하는 방법이다.

연도별 학부 논문

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국가 R&D 과제 동향 (NTIS, 억 원)

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2015–2024 과제 레코드 728건 · 10년 850억 · 2015–19 대비 2020–24 +53% · 대학 수행 86.7% · 서울대(본교) 5.62%. 매칭: 영문 키워드 'molecular dynamics simulation', 국문 '분자동역학'. 기관운영비·인력양성·출연연 주요사업비 등 과제 아닌 레코드는 뺐다.

매칭 과제의 NTIS 표준분류(1순위, 연구비 비중): 화학 > 물리화학 22% · 전기/전자 > 전지 7% · 물리학 > 응집물질물리 6% · 기계 > 생산기반기술 5%

최근 주요 과제 (2022–2024, 연차 정부연구비 순)

연도과제수행기관부처억
2024분자 동역학 특성을 계산하는 중성원자 양자시뮬레이터 개발(재)한국표준과학연구원과학기술정보통신부21.5
2022양자동역학 연구센터포항공과대학과학기술정보통신부15.6
2022유기계 Superionic Plastic Crystal 신물질 설계를 통한 고에너지밀도의 soft materials platform개발한양대학과학기술정보통신부9.5
2022리튬금속전극 지능형 계면 및 보호막 설계한국과학기술원기획재정부5.2
2024소재 혁신 양자시뮬레이터 개발 사업단 운영관리한국과학기술연구원과학기술정보통신부5.0
2024다중 동작 독립제어 소프트 로보틱스 연구실포항공과대학과학기술정보통신부5.0
2022단백질 구조 및 In silico 기반 viroporin 표적 저해제 발굴중앙대학과학기술정보통신부4.6
2024분자동역학기반 1나노까지의 한계도달을 위한 멀티스케일 반도체 공정 모델링 연구울산대학과학기술정보통신부4.3

교수

교수연구분야논문2022년 이후
이원보공정시스템 · 고분자 및 유기 소재1810
윤태준공정시스템41
정유성공정시스템30
김소연고분자 및 유기 소재22
김지현공정시스템10
김연상무기 및 전기전자 소재 · 고분자 및 유기 소재11

연결되는 NTIS 분류

고분자 공정기술 4 물리화학 4 고분자화학 2 화학공정 2 나노 화학공정기술 1

논문 (최신순)

연도논문학부 저자피인용
2026Hydrophobic Solvation-Driven Stabilization of the Fluorenone Radical for the Anolyte of All-Organic Flow Batteries under Benign pH Conditions
Journal of the American Chemical Society
이원보1
2026Two-State Bursty Dynamics of Li+-Anion Solvation Shells in Ionic Liquid Electrolytes
The Journal of Physical Chemistry B
이원보0
2025Lithium solvation structure and dynamics in an ionic liquid electrolyte: A deep learning-assisted analysis on polarizable molecular dynamics simulations 물리화학 › 분광학
Chemical Engineering Journal
이원보7
2025Tunable Linear Weight Modulation via Ion Dynamics in Electrolyte‐Gated Synaptic Transistors: Molecular Dynamics and Experimental Insights into Ion Concentration Effects
Advanced Functional Materials
김연상7
2025Competitive Adsorption in Polymer Nanocomposites: The Molecular Weight and End-Group Effect Revealed by SANS and MD Simulations 고분자 공정기술 › 복합재료 제조공정기술
ACS Applied Materials & Interfaces
김소연6
2025Direct approach to high-resolution, square-lattice alternating nanodot array by breaking hexagonal symmetry of block copolymer spheres 고분자 공정기술 › 고분자 박막/코팅 제조기술
Science Advances
김소연4
2024Understanding the dielectric relaxation of liquid water using neural network potential and classical pairwise potential
Journal of Molecular Liquids
윤태준, 이원보17
2024Characterization of interactions in battery slurry via MD simulation: Influence on miscibility, morphology, and dispersion with varying ACN content in HNBR
The Journal of Chemical Physics
이원보3
2023Crystallization behavior of polyvinylidene fluoride (PVDF) in NMP/DMF solvents: a molecular dynamics study 화학공정 › 공정설비기술
RSC Advances
이원보43
2023Electrochemical Stability Windows of Sulfone-Based Electrolyte System for Lithium Metal Batteries: Insight from MD-Assisted DFT Calculation
The Journal of Physical Chemistry C
이원보11
2022Molecular dynamics study on lithium‐ion transport in PEO branched nanopores with PYR14TFSI ionic liquid
Battery energy
이원보17
2022Aligned structures of mesogenic motifs in epoxy resin and their thermal conductivities
Nanoscale Advances
이원보7
2022Structure and Property of Alkylated Graphene Oxide Depending on the Chain Length: Grand Canonical Monte Carlo-Molecular Dynamics Approach
The Journal of Physical Chemistry C
이원보4
2021Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field
ACS Omega
이원보36
2021Influence of Grafting Density on Ultrasound-Induced Backbone and Arm Scission of Graft Copolymers 고분자화학 › 고분자 합성
Macromolecules
이원보22
2021Dynamical time scales of friction dynamics in active microrheology of a model glass
Soft Matter
이원보2
2020Thermodynamics, dynamics, and structure of supercritical water at extreme conditions 물리화학 › 열역학/통계열역학
Physical Chemistry Chemical Physics
윤태준18
2019Electrical conductivity, ion pairing, and ion self-diffusion in aqueous NaCl solutions at elevated temperatures and pressures 나노 화학공정기술 › 나노소재 제조기술
The Journal of Chemical Physics
윤태준46
2019High-energy proton irradiation damage on two-dimensional hexagonal boron nitride
RSC Advances
김지현5
2019Phase behavior of disk-coil block copolymers under cylindrical confinement: Curvature-induced structural frustrations 고분자 공정기술 › 고분자 박막/코팅 제조기술
Physical review. E
이원보2
2018Revealing the Role of Oxygen Debris and Functional Groups on the Water Flux and Molecular Separation of Graphene Oxide Membrane: A Combined Experimental and Theoretical Study 화학공정 › 분리/정제기술
The Journal of Physical Chemistry C
정유성46
2018pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from All-Atom Molecular Dynamics 고분자화학 › 고분자 물리화학
Macromolecules
정유성28
2017Multilayer Two-Dimensional Water Structure Confined in MoS 2
The Journal of Physical Chemistry C
정유성49
2017Molecular dynamics simulation on the local density distribution and solvation structure of supercritical CO2 around naphthalene 물리화학 › 분광학
The Journal of Supercritical Fluids
윤태준, 이원보20
2017Interfacial Structure Analysis for the Morphology Prediction of Adipic Acid Crystals from Aqueous Solution 물리화학 › 양자화학/전산화학
Crystal Growth & Design
이원보8
2017Effect of lattice relaxation on thermal conductivity of fcc-based structures: an efficient procedure of molecular dynamics simulation
Modelling and Simulation in Materials Science and Engineering
이원보3
2016Molecular dynamics study on microstructures of diblock copolymer melts with soft potential and potential recovery 고분자 공정기술 › 고분자 박막/코팅 제조기술
Physical review. E
이원보18

인접 그래프

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교수 4

이원보 · 정유성 · 김소연 · 윤태준

논문 27

Molecular dynamics simulation on the local density distribution and so · Lithium solvation structure and dynamics in an ionic liquid electrolyt · Understanding the dielectric relaxation of liquid water using neural n · Influence of Grafting Density on Ultrasound-Induced Backbone and Arm S · Competitive Adsorption in Polymer Nanocomposites: The Molecular Weight · Crystallization behavior of polyvinylidene fluoride (PVDF) in NMP/DMF · Electrochemical Stability Windows of Sulfone-Based Electrolyte System · Direct approach to high-resolution, square-lattice alternating nanodot · Molecular dynamics study on lithium‐ion transport in PEO branched nano · Characterization of interactions in battery slurry via MD simulation: · Two-State Bursty Dynamics of Li+-Anion Solvation Shells in Ionic Liqui · Molecular dynamics study on microstructures of diblock copolymer melts · Electrical conductivity, ion pairing, and ion self-diffusion in aqueou · Phase behavior of disk-coil block copolymers under cylindrical confine · pH-Dependent Conformations for Hyperbranched Poly(ethylenimine) from A · Revealing the Role of Oxygen Debris and Functional Groups on the Water · Multilayer Two-Dimensional Water Structure Confined in MoS 2 · High-energy proton irradiation damage on two-dimensional hexagonal bor · Thermodynamics, dynamics, and structure of supercritical water at extr · Tunable Linear Weight Modulation via Ion Dynamics in Electrolyte‐Gated · Interfacial Structure Analysis for the Morphology Prediction of Adipic · Effect of lattice relaxation on thermal conductivity of fcc-based stru · Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen F · Structure and Property of Alkylated Graphene Oxide Depending on the Ch · Hydrophobic Solvation-Driven Stabilization of the Fluorenone Radical f · Aligned structures of mesogenic motifs in epoxy resin and their therma · Dynamical time scales of friction dynamics in active microrheology of