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Analyse van smelten en vloeistoffen van Ab Initio moleculaire dynamica simulaties met het UMD-pakket
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Analyse van smelten en vloeistoffen van Ab Initio moleculaire dynamica simulaties met het UMD-pakket

Article DOI: 10.3791/61534-v • 06:37 min • September 17th, 2021
September 17th, 2021 •
1,2, 1, 1, 1, 1,3, 1,2
1Ecole Normale Supérieure de Lyon, Laboratory of Geology of Lyon UMR5276, CNRS, 2Centre for Earth Evolution and Dynamics (CEED), University of Oslo, 3CEA, DAM, DIF

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Smelten en vloeistoffen zijn alomtegenwoordige vectoren van massatransport in natuurlijke systemen. We hebben een open-source pakket ontwikkeld om ab initio moleculair-dynamische simulaties van dergelijke systemen te analyseren. We berekenen structurele (binding, clusterisatie, chemische speciatie), transport (diffusie, viscositeit) en thermodynamische eigenschappen (trillingsspectrum).

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Chemie Nummer 175 Vloeistoffen ab initio moleculaire dynamica ongeordende systemen kinetische theorie diffusie soortvorming zelfcorrelatie thermodynamica
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