Research Topics

Our research group works on various topics of current issues with molecular modeling and simulation methods on Multidimensional Carbon Materials, CO2 Capture, and Catalysis. Others are listed below,

  • Energy
  1. Solid State Electrolyte
  2. Cathode active materials
  • Materials
  1. High-dimensional carbon materials
  2. 2D cartalytic materials
  3. Localized Surface Plasmon
  4. Defective Graphene
  5. Self-assembly of CdSe / ZnS QDs
  6. Self-assembly of Gold nanoparticles with polymer brush
  7. Rolled (Perforated) Cylindrical Cu
  • Environment
  1. Chemical Depolymerization
  2. Recycling of Rare Earth Elements
  3. Plant's protection mechanism against Ozone
  4. CO2 sequestration
  • Food
  1. Vanillin extraction by ethanol
  2. Metabolites from food
  • Health
  1. Drug Delivery System (Insulin Modeling)
  2. Antimicrobial protein
  3. Desalination by Defective Graphene
  • Fundamental Study
  1. Hard core Yukawa fluid
  2. Free Energy Calculation of Solid by free volume approach
  3. Self-extraction of water in Graphene sheets
  4. Confined fluids
  5. Vacancies in Solid

Also, we put effort for development of simulation methods and programs:

  • Study of shock-wave and dense liquid via direct simulation Monte Carlo (DSMC) method
  • Improvement of Lattice Boltzmann method for mesoscale simulation of microfluids in multiphase system and multiscale modeling with incorporation of Lattice-Boltzmann and Molecular Dynamics Methods
  • Incorporation of quantum mechanical correction to thermodynamic properties of harmonic and anharmonic potential systems
  • Development of new simulation modules by using Etomica, java-based molecular simulation packages, for pedagogical purpose