I got to packing Pentacene model based on previous computations. see https://milotorda.net/index.php/pentacene-modeling/ . From the coordinates of the atoms of the Pentacene molecule
I have created a point cloud by placing 14 points around every atom in the Pentacene uniformly placed on a sphere with radius 0.5573/2.
and finally taken the convex hull of the point cloud as the 3D-model of Pentacene. The resulting structure is in the form of triangulation with 58 vertices, 112 edges and 168 faces. Volume of the polyhedron is 48.237.
Subsequently I used the Torquato – Jiao packing algorithm to create packings of various numbers of pentacene models in a unit cell.
4 pentacene models in a unit cell
Initial configuration
Density = 0.0037.
Original algorithm
First iteration
Density = 0.0291
Second iteration
Density = 0.0512
simulated annealing
First iteration
Density = 0.0514
Second iteration
Density = 0.1178
8 pentacene models in a unit cell
initial configuration
Density = 0.0075
Original algorithm
First iteration
Density = 0.0660
Second iteration
Density = 0.0436
simulated annealing
First iteration
Density = 0.0234
