Molecular simulations of nanoscale two-phase Couette flow of a water-hexane system on a hydrophilic substrate

<p>This dataset contains the output of Molecular Dynamics simulations (MD) of two-phase Couette flow of water/hexane biphasic systems, in terms of density, velocity and temperature fields. Instructions on how to read and analyze the output files in the <code>.tar.gz</code> archives can be found in these previously-published datasets:&nbsp;<a href="https://doi.org/10.5281/zenodo.8077915">https://doi.org/10.5281/zenodo.8077915</a>, <a href="https://doi.org/10.5281/zenodo.6541983">https://doi.org/10.5281/zenodo.6541983</a></p> <p>The run output files are labeled using the following pattern: <code>hex-ca&lt;capillary-number&gt;-q&lt;partial-charge&gt;.tar.gz</code>. It is possible to obtain the wall speed/contact line speed from the capillary number using the following formula:&nbsp;<code>u_w = U_0*&lt;capillary-number&gt;</code>,&nbsp;with <code>U_0 = 37.246 m/s</code>.</p> <p>To reproduce the runs it is necessary to use a specific version of Gromacs that allows for a special algorithm of pressure scaling with position restraints. The code can be obtained by cloning&nbsp;<a href="https://github.com/MicPellegrino/gromacs-flow-field.git">https://github.com/MicPellegrino/gromacs-flow-field.git</a>, and switching to the <code>flow-field-grid-visco-coms-deform</code> branch.</p> <p>The folder&nbsp;<code>conf-wat-hex.zip</code> contains the configuration files to reproduce MD simulations. To prepare the equilibration runs at constant pressure, run after having installed Gromacs:</p> <p><code>gmx grompp -f npt.mdp -p topology.top -c before-npt.gro -r before-npt.gro -o system-npt.tpr</code></p> <p>while to prepare the shear runs:</p> <p><code>gmx grompp -f shear.mdp -p topology.top -c after-npt.gro -r lambda0.gro -rb lambda1.gro -o system-shear.tpr</code></p> <p>Simulations are launched by running:</p> <p><code>gmx mdrun -v -s &lt;tpr-file-name&gt;.tpr &lt;possibly-other-mdrun-flags&gt;</code></p> <p>Have fun simulating!</p>