Analisi di fusioni e fluidi da Ab Initio Molecular Dynamics Simulations con il pacchetto UMD
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06:37 min
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September 17, 2021
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Fusioni e fluidi sono vettori onnipresenti del trasporto di massa nei sistemi naturali. Abbiamo sviluppato un pacchetto open source per analizzare le simulazioni di dinamica molecolare ab initio di tali sistemi. Calcoliamo le proprietà strutturali (legame, clusterizzazione, speciazione chimica), trasporto (diffusione, viscosità) e termodinamiche (spettro vibrazionale).
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Caracas, R., Kobsch, A., Solomatova, N. V., Li, Z., Soubiran, F., Hernandez, J. Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package. J. Vis. Exp. (175), e61534, doi:10.3791/61534 (2021).
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