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Nano-simulation

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Nano-simulation

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Nano-simulation is a computational science method that handles atoms and molecules based on the laws of physics and chemistry, and it can be utilized to understand various phenomena.

From very small and simple systems such as single molecules and clusters to relatively complex systems such as interfaces, defects, and external fields (electric fields, pressure, etc.), we can handle a wide range of scenarios. ■ Effective Situations - When you want to verify hypotheses established at the atomic or molecular level regarding the phenomenon of interest - When you want to perform detailed attribution and interpretation of various spectroscopic spectra ■ Features of MST - We can provide a one-stop service from the proposal of computational models to analysis - We have our own computational environment, allowing us to handle highly confidential data - Simulations leveraging the expertise of analysis and AI specialists are possible ■ Supported Computational Methods - Quantum chemical calculations - First-principles calculations - Molecular dynamics calculations

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Applications/Examples of results

- Analysis of defect levels in wide bandgap semiconductor gallium nitride (GaN) - Assignment of Raman spectra of copper phthalocyanine - Simulation of bending deformation of carbon nanotubes - Evaluation of molecular permeability to lipid bilayers - Energy profile of Li-ion insertion/extraction processes in LIB anode/electrolyte - Structural exploration of new organic semiconductor materials using materials informatics (MI)

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一般財団法人材料科学技術振興財団　MST

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[Analysis Case] Qualitative Analysis of Fluorinated Gases

一般財団法人材料科学技術振興財団　MST

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一般財団法人材料科学技術振興財団　MST

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一般財団法人材料科学技術振興財団　MST

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一般財団法人材料科学技術振興財団　MST

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一般財団法人材料科学技術振興財団　MST

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一般財団法人材料科学技術振興財団　MST

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