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| An interface with the first-principles software SIESTA will be added to J-OCTA. This new feature allows users to perform electronic state simulation using SIESTA via J-OCTA. |
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| SIESTA is open source Density Functional Theory (DFT) software developed by a group including Universities mainly in Spain. SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids (http://www.simune.eu/index.php/en/siesta). Through collaboration with SIMUNE, a Spanish company who offers support services for SIESTA users, JSOL has become an official SIESTA service provider (http://www.simune.eu/index.php/en/partners). | |
| JSOL and SIMUNE will offer the "SIESTA Interface Energy Tool" as their first collaborative service in the next J-OCTA version (V4.1) scheduled to be released in July 2018 (paid option). With this new tool, after modeling an inorganic surface (slab) structure with J-OCTA, SIESTA can easily calculate the energy curve while rotating/translating the organic molecules on the surface in any given direction. This tool takes advantage of features specific to SIESTA, which excels in interface/surface calculation. | |
| Based on the obtained energy, the LJ potential parameters for molecular dynamics method can be identified (J-OCTA standard feature). This feature is good for times when it would be difficult to perform inorganic/organic interface MD calculations due to the lack of LJ potential parameters. Further features that make use of SIESTA are planned for future versions. For more detail, please contact us. |
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JSOL collaborates with SIMUNE Inc., Spain (founded by SIESTA developer), which provides SIESTA support service. And JSOL is an authorized service provider in Japan. (http://www.simune.eu/index.php/en/) |
| *SIESTA is a registered trade-mark of SIMUNE. | |
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 Interfacial 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.
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The 9th International Conference on Multiscale Materials Modeling |
| October 28th - November 2nd, 2018 at Osaka International Convention Center, Osaka, Japan J-OCTA will participate as a sponsor. Please visit our booth. |
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2018 AIChE Annual Meeting |
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October 28th - November 2nd, 2018 at David L. Lawrence Convention Center, Pittsburgh, PA, USA Visit and check J-OCTA and SIESTA Interface with latest application at our booth. |
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J-OCTA User Conference 2018 |
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November 21st, 2018 at Tokyo Conference Center Shinagawa, Tokyo, Japan Visit and check J-OCTA and SIESTA Interface with latest application at our booth. |
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