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CHAs Lab

Virtual Molecular Design

School of Mechanical Engineering, Chonnam National University

Founded in March 2024 under Professor JinHyeok Cha, Cha’s Lab for the Virtual Molecular Design specializes in atomic-level virtual molecular design to drive carbon neutrality and next-generation electrification (e.g., fuel cells and batteries). By combining computational chemistry (quantum and molecular simulations) with AI-based Neural Network Potentials, the lab investigates the chemical behavior of key materials and precisely simulates mid-scale molecular reactions. Leveraging rapidly advancing AI and computing power, the team accelerates high-performance, stable, and eco-friendly materials research, ultimately contributing to carbon neutrality and next-generation electrification.

Welcome to CLVMD

Research Topic

01

Advanced Materials Toward Electrification

02

Molecular Design with A.I.

03

Carbon Materials

Explore CHAs Lab

Latest News

News

  • (test) Industrial AI Hackathon Factory Hack Korea 2025 - Winner (1st Place)

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    Jan 24, 2025
  • (test) 2024 INDUSTRIAL AI CONCERT is held! (12/11)

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    Jan 24, 2025
  • (test) Prof. Youn gave an invited talk in KIMM (Korea Institute of Machinery Materials)

    (test) Prof. Youn gave an invited talk in KIMM (Korea Institute of Machinery Materials) 테스트글입니다.
    Jan 24, 2025

Publications

  • Comparative Study of CO2 Diffusion in Multiple Metal-Organic Frameworks via Neural Network Potential Molecular Dynamics Simulation


     
    2025
  • Retention of Vertically Aligned Carbon Nanotubes Enables Efficient Thermal Pathways in PDMS-Based Composites


     
    2025
  • Molecular Insights into Co-Solvent and Water Duality in Amine-Based CO₂ Absorption via Neural Network-Based Atomistic Simulations


     
    2025
  • Confining Li⁺ solvation in core-shell metal-organic frameworks for stable lithium metal batteries at 100 °C


     
    2025
  • Functional Group-Dependent Proton Conductivity of Phosphoric Acid-Doped Ion-Pair Coordinated Polymer Electrolytes: A Molecular Dynamics Study

    2023
  • Improving the oxidative stability of gel polymer electrolytes for lithium metal batteries

    2023
  • Theoretical study on enhancement of heat transfer of nanofluids with functionalized graphene flakes in confined nanopipe system

    2023
  • Adsorption selectivity of TiCl4 precursor on Pt surfaces for atomic layer deposition by density functional theory

    2022
  • Evaluation of the Electrochemical Stability, Interfacial Reaction, and Molecular Behavior of Ether-Functionalized Pyrrolidinium as Novel Electrolyte for Lithium Metal Battery by Quantum and Molecular Dynamics Simulations

    2022
  • Penetration of hydrogen into polymer electrolyte membrane for automotive fuel cells by quantum and molecular dynamics simulations

    2021
  • Thermal properties of single-walled carbon nanotube forests with various volume fractions

    2021
  • Morphological effect of side chain on H3O+ transfer inside polymer electrolyte membranes across polymeric chain via molecular dynamics simulation

    2020
  • Parametric Study of Lennard–Jones Potentials to Predict Physical Behavior via Coarse-Grained Molecular Dynamics Simulations of Water and Ethylene Glycol Over Wide Temporal and Spatial Scales

    2020
  • A comprehensive study of various amine-functionalized graphene oxides for room temperature formaldehyde gas detection: Experimental and theoretical approaches

    2020
  • Estimation of heat transfer coefficient of water and ethylene glycol mixture in nanopipe via non-equilibrium coarse-grained molecular dynamics

    2019
  • 이미지가 없습니다.

    First-principle study of electronic transport coefficients of point-defective metallic species: aluminum and its bimetallic alloys

    2019

Position Opening

We welcome self-driven, enthusiastic graduate students, and undergraduates interested in Virtual Molecular Design. If you’re eager to explore cutting-edge computational chemistry, materials science, and AI-based methods, join us!