(實體)MedeA LAMMPS 基礎課程

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上課大綱

分子動力學在材料計算領域提供了微介觀尺度模擬的方法,使得針對微結構預測材料性質變為可能。MedeA-Lammps 提供便捷的模型建立平台,以及強大的數據後處理分析器。自動化的求解許多熱力,動力學性質,如: 擴散係數、介面張力以及應力應變曲線……等。

 
上課大綱
1.Single Molecule (CO2) – create periodic model
•New non-periodic structure
•New molecule from SMILES
2.Structure Optimization
            •At 0 K
   •At 300 K
3.Amorphous Builder
•Build CO2 amorphous model (density for 1)
•Calculate NPT ensemble for equilibrium
•Calculate Diffusion Coefficient (MedeA-Diffusion)
4.Stack layer builder
•Build H2O and iso-hexane stack layer
•Calculate Compress layer for equilibrium

         (MedeA-Compress Layer)

•Calculate interfacial tension(MedeA-Surface Tension)
5.Polymer Builder
•Build PE
•Use Amorphous Builder build PE model
•Calculate Stress-Strain curve(MedeA-Deformation)
6.Thermoset
•Create crosslink PE
•Calculate Stress-Strain curve(MedeA-Deformation)
7.Map Mesoscale model
•Use Map mesoscale system to map PE’s mesoscale model
•Calculate Stress-Strain curve(MedeA-Deformation)
 

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(實體)MedeA LAMMPS 基礎課程

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