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Supplementary Data to: Modelling Interfacial Dynamics Using Hydrodynamic Density Functional Theory: Dynamic Contact Angles and the Role of Local Viscosity

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DataCite Commons2025-05-21 更新2026-05-07 收录
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https://darus.uni-stuttgart.de/citation?persistentId=doi:10.18419/DARUS-4528
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Several files are included here: <ol> <li>Jupyter notebooks which can be used <ul> <li>a) to visualize density profiles of equilibrium and dynamic droplet simulations (DFT, HDFT, MD, NEMD), and to determine the respective contact angle</li> <li>b) to determine and plot the center of mass position of the droplet, to calculate the average or steady-state velocity of the droplet and to visualize two dimensional velocity profiles</li> <li>c)* to determine the initial information required for a hydrodynamic DFT simulation; this comprises the external potential, the weighted density of wall atoms (for entropy scaling) and the initial density profile (i.e. an equilibrated droplet) from DFT.</li> </ul> </li> <li>The enviroment.yml file, which can be used with anaconda to setup the python enviroment (conda env create -f environment.yml)</li> <li>A folder containing data for density profiles, velocity profiles, center-of-mass positions and velocities over time. These files are loaded from the jupyter notebooks.</li> </ol>
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DaRUS
创建时间:
2024-10-11
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