CommPhys_Data.zip

Data for Mechanical cooperation between time-dependent and covalent bonds in molecular damage of polymer networks

Description: Folders contain simulation data for four different in silico mechanical experiments conducted in LAMMPs.

delayedfracture

Contains three subfolders (run1-run3) each containing 9 folders which correspond to parameter values of {0.075,0.0875,0.1,0.125,0.15,0.17,0.2,0.3,0.4}. These folders contain the output data in the form of a text file "Energy.out" corresponding to the respective simulations. The column headings are as follows: time, sample height, stretch, x-direction stress, y-direction stress, shear stress, potential energy, bond energy, kinetic energy.

fracture

Contains data for single-edge notch fracture simulations.

• The p_*##*fracture.csv files contain processed data for the number of ruptured and detached bonds as well as the timestep and stretch.
• The fracturetotaldissipation contains the processed bond dissipation data. Columns are for networks with percolations of 42%, 58%, and 70%. Rows correspond to the Weissenberg number in the following order {0.1,0.2,0.3,0.4,0.5,0.6,0.7,0.8,0.9,1.0,2.0,3.0,4.0,5.0,6.0,7.0,8.0,9.0,10}
• The three folders contain raw simulation data labeled 001-019 corresponding to the Weissenberg number identified as previously. Each has a text-file "Energy.out" corresponding to the respective simulations. The column headings are as follows: time, sample height, stretch, x-direction stress, y-direction stress, shear stress, number of permanent bonds, number of dynamic bonds , potential energy, bond energy, kinetic energy.

load_unload

Contains data for uniaxial loading-unloading curves. There are three subfolders p_*## *corresponding to networks with percolations of 42%, 58%, and 70%. Each contains a further 19 subfolders labeled 001-019 corresponding to the Weissenberg number identified as previously. Each has a text-file "Energy.out" corresponding to the respective simulations. The column headings are as follows: time, sample height, stretch, x-direction stress, y-direction stress, shear stress, number of permanent bonds, number of dynamic bonds , potential energy, bond energy, kinetic energy.

stressrelax

Contains data for stress-relaxation studies. There are three subfolders corresponding to different percolation values.

• consT_p36 - contains a further 6 subfolders 001-006 corresponding to held stretch values of (1.1,1.5,1.9,2.3,2.7,3.1)
• consT_p40 - contains three subfolder corresponding to decay force values of (0.0001, 0.0004, 0.004), each have 6 further subfolders 001-006 corresponding to held stretch values of (1.1,1.5,1.9,2.3,2.7,3.1).
• consT_p60 - contains a further 6 subfolders 001-006 corresponding to held stretch values of (1.1,1.5,1.9,2.3,2.7,3.1)

All simulation folders contain a text-file "Energy.out" with column headings as follows: time, sample height, stretch, x-direction stress, y-direction stress, shear stress, number of permanent bonds, number of dynamic bonds , potential energy, bond energy, kinetic energy. Additionally atom.dump files are provided for visualization.