Quantum Chemistry / DFT
Full Atomistic MD
Multiscale Analysis
Small molecule penetration / diffusion / adsorption
Interface / Phase Separation / Particle Dispersion
Materials Science

DFT-MD study for interfacial systems

Below is an energy curve showing the energy curve of interaction between copper and alkane molecules obtained using the new feature of J-OCTA, "SIESTA Interface Energy Tool". Square points in the graph indicate the energy curve estimated by SIESTA (DFT) and the solid lines indicate the results obtained by using the identified LJ potential. Various molecular species, propane, butane, pentane, and hexane use the identical LJ potential parameters. The trend of the DFT calculation result is well represented.

Utilizing the obtained LJ potential allows users to perform MD simulations of interfacial systems as shown below. This helps in understanding the interface phenomenon and in the development of new material designs.


When calculating the slab model with such a large surface area, it is necessary to prepare more than 100 atoms and often requires enormous calculation time. By using SIESTA, you can perform high-speed calculations even on a typical workstation.

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