DFT-MD study for interfacial systems

The SIESTA interfacial energy calculation tool in J-OCTA was used to analyze interactions between alkane molecules adsorbed on a copper (111) surface. Adsorption energies obtained by density functional theory (DFT), a first-principles calculation, were fitted with a generalized Lennard-Jones function, and the obtained parameters were used in Full-Atomistic Molecular Dynamics (FAMD) calculations. Changes in adsorption energy with increasing carbon number were also reproduced.

Use Cases Highlights

Application example of J-OCTA SIESTA interfacial energy calculation tool
Determination of parameters for MD simulations
Applicable to various phenomena at inorganic–organic interfaces

Application example of J-OCTA SIESTA interfacial energy calculation tool

An example of alkane molecules adsorbed on a copper (111) surface is shown. The J-OCTA SIESTA Interfacial Energy Tool is used to determine force field parameters for organic–inorganic interfaces, and Full-Atomistic Molecular Dynamics (FAMD) simulations are performed.

Alkane molecules adsorbed on Cu(111) surface

Determination of parameters for MD simulations

The interaction energies between alkane molecules (propane, butane, pentane, hexane) and a copper surface were calculated using DFT with SIESTA, and the force field parameters used in Molecular Dynamics (MD) were fitted with a Generalized Lennard-Jones function.