Material Modeling Simulations

Fuel Cell, Battery Research

Application of J-OCTA & SIESTA PRO in Fuel Cell
and Battery Research
• Electrolyte Membrane Development
• Modeling and diagnostics of membrane degradation
• Catalysis and Catalyst Development
• Modeling of Water Transport and Vaporisation
• Electronic- and Atomic-Level Simulation
• Reaction Kinetics, Reactive Molecular
• Permeation, Crystallisation
• Slurry Coating Process Simulation
• Calculation of Diffusion, Conductivity, Adsorption Coefficient and Properties
• Porous Materials Modeling
• Modeling of Lattice Boltzmann Techniques
• Exporting Modeller to Continuum Mechanics Simulations
• Proton transfer, Model Nafion Pore,
• Material Property Development – Thermal, Mechanical, Interfacial

1. Modeling and Simulation for Fuel Cell Polymer Electrolyte Membrane

Link:
https://drive.google.com/file/d/1y0tJ7NBwYONazPeSsBXye1mbHyoYLNqv/view?usp=
sharing

2.Theoretical analyses on water cluster structures in polymer electrolyte membrane

by using dissipative particle dynamics simulation with fragment molecular orbital
based effective parameters.
Link:https://drive.google.com/file/d/129bCYwBaTCDff6ER8KiGMt27yVhcieyc/view?us
p=sharing
3.Water permeation in polymeric membranes: Mechanism and synthetic strategy for
water-inhibiting functional polyme
Link:
https://drive.google.com/file/d/123d4d3zdZN3wxZgXPhSN144jaBtqRTCI/view?usp=sh
aring

4. Water Transport in Polymer Electrolyte Membranes Investigated by Dissipative

Particle Dynamics Simulation.
Link:https://drive.google.com/file/d/1hTD2YsEQ4ogbTAJWLT93FSYkSmfNgGC6/view?
usp=sharing

5.Computation of full polymer-based photovoltaic nanodevices using a parametrized

field-based multiscale solar-cell approach
Link:https://drive.google.com/file/d/1Ra9t7nYCChfE
SKOjzsSaGcOEK9_kM37/view?usp=sharing

6.Optimizing the fabrication process and interplay of device components of polymer

solar cells using a field-based multiscale solar-cell algorithm
Link: https://drive.google.com/file/d/1x6pZDLGbA6UoSxQG_H--gc
jOphcIJIa/view?usp=sharing

7.Direct Numerical Simulations of Electrophoresis of Charged Colloids

Link:https://drive.google.com/file/d/1E3D24Ao40_0o0Vg9_v3RuiTS5XVQG34N/view?u
sp=sharing

8. The decoupling electrical and thermal conductivity of fullerene/polyaniline hybrids

reinforced polymer composites
Link:
https://drive.google.com/file/d/1jbO_L_ANvtGjtwm7b_ztfMM01bY6Krrk/view?usp=shar
ing

9. Computational Process Material Design Simulation of the Slurry Coating Process.

Link: https://drive.google.com/file/d/1NjyP4F3aitQEcxk1fnlLn2Cj0q-
9Nidk/view?usp=sharing
10. Calculation of Li-Ion Battery Electrolyte
Link: https://www.j-octa.com/cases/caseA29/

11. DFT ( Density functional theory) --> 1.Link:https://www.j-octa.com/cases/caseA35/

2. nanoscale DFT --> link:
https://drive.google.com/file/d/1BR9Jlfxk_ZvAaBzqFlZWWWDPLR_8mwEA/view?usp
=sharing
12. The Energetics of Large Deformations of a Single Polyimide Molecular Chain: DFT
and MO Calculations
Link:
https://drive.google.com/file/d/1L1bkBHJgmA4_VxfThhM4tjSe9zUZr0PW/view?usp=sh
aring
And Many Other Research papers:
All Jocta Papers: http://octa.jp/references/publications/