シュレーディンガー株式会社 Official site

November 8 (Mon) - 9 (Tue) - Online Poster Presentation on 'Utilization of Materials Science Suite for Glass Research' at the 62nd Glass and Photonics Materials Discussion Meeting

シュレーディンガー株式会社

Our senior scientist, Mr. Hinizaki, will give a presentation titled "Utilization of the Materials Science Suite for Glass Research." Our Materials Science Suites are a major platform for Materials Science, capable of comprehensive handling of quantum mechanical calculations, molecular dynamics, and machine learning. The high-speed molecular dynamics (MD) program Desmond, which utilizes GPUs, has several panels that are useful for glass research. For initial structure creation, there are Builders such as Polymer, Crystal, Semicrystalline Polymer, and Disordered Structure, and it can also handle composite structures and mixed systems. You can set up the flow of calculations using a multi-stage MD workflow. In particular, the Thermophysical Property feature allows for easy determination of the glass transition temperature (Tg) with added controls for cooling time and convergence of density. In addition to thermodynamic quantities and structural functions, calculations such as Stress Strain and analyses of Free Volume are possible, so please utilize these for the advancement of your research.