Please cite the following paper if you use the data:
Suggested Citation
Chawla, Anshul; Bates, Frank S; Dorfman, Kevin D; Morse, David C. (2022). Data for Simulations of sphere-forming diblock copolymer melts. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/m2ag-4t93.

=>

The appropriate references to figures have also been mentioned. Please refer the
above paper for further details.

The data was generated using computational resources provided by the Minnesota
Supercomputing Institute (MSI) at the University of Minnesota and partly by
equipment supported by funding from the National Science Foundation through the
UMN MRSEC under Award Number DMR-2011401.

Corresponding author information:

	Name: David C Morse Email: morse012@umn.edu

	Name: Kevin D Dorfman Email: dorfman@umn.edu

These files contain data for molecular dynamics simulations on asymmetric
diblock polymer chains.  Each of the chains are 64 beads long. The timestep used
for the simulation is 0.005 in natural simulation units.  Each configuration is
sampled after 1000 timesteps.

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## Description of files and folders


In this directory:

1) There are three folders called "S1", "S2" and "SCFT". The folder "SCFT"
containes the respective predictions from Self-Consitent Field Theory.  The
folders "S1" and "S2" contain results corresponding to the respective models
used for our molecular dynamics simulations.  Each of these folders contain
subfolders that are discussed below.

2) The subfolder "BCC", contains the data for the simulations on the BCC phase.
This folder is further subdivided into folders named according to the convention
"NPT_X" where "X" is the value of alpha for the analyzed simulation. The data
files for the corresponding values of alpha are present within these folders.

3) The subfolder "disorder", contains the data for the simulations on the
disorder phase.  This folder is further subdivided into folders named according
to the convention "NPT_X" where "X" is the value of alpha for the analyzed
simulation. The data files for the corresponding values of alpha are present
within these folders.

4) The subfolder "vsChi", contains data for trends plotted vs Chi or vs alpha.

5) File "simul.py" within the folder "S1" and "S2", is an example file that was
used to run any simulation with all the model parameters set. This file is
compatible with Hoomd-blue version 2.9.0.

6) File "alphaChi.csv" within the folder "S1" and "S2", has the mapping from
alpha to chi.

7) Some folders named "NPT_X" contain a folder "2dHist". This folder has data
for the cluster shape vs cluster size 2d histograms.

Files:

"SF.csv": Structure factor

"S_inverse.csv": Inverse peak intensity 

"cluster.csv": Cluster histograms

"micelle_profile.csv": Micelle profiles

"coreVol_fraction.csv": Volume fraction histograms

"inter_micellar.csv": Intermicellar correlations

"mostProbable.csv": Most probable core volume fraction

"SCFT_COM.csv": Volume fraction at the center of mass from SCFT

"qstar.csv": Peak wavenumber

"2dHist/n.csv": The range of aggregation numbers for the 2d histograms

"2dHist/Delta.csv": Values of the shape anisotropy for the respective bins

"2dHist/hist.csv": Mole fraction of chains having a specific cluster size and
shape anisotropy. Each row corresponds to the aggregation number listed in the
file "2dHist/n.csv" and the coloumn corresponds to the respective value of the
shape anisotropy bin listed in "2dHist/Delta.csv"

"dimer_lifetime.csv": Autocorrelation of the number of bridges vs timesteps

"dimer_longLived.csv": Long-lived dimer profiles

"dimer_shortLived.csv": Short-lived dimer profiles 

"SCFT_BCC_mostProbableAggregation.csv": SCFT predicted most probable aggregation
number in the BCC phase

"SCFT_FCC_mostProbableAggregation.csv": SCFT predicted most probable aggregation
number in the FCC phase

"avgBridges.csv": Average number of active bridges with alpha

"bcc_delG.csv": Free energy derivative within the bcc phase calculated using
simulations

"disorder_delG.csv": Free energy derivative within the disorderd phase
calculated using simulations

"bcc_freeChain.csv": Fraction of free chains within the bcc phase calculated
using simulations

"disorder_freeChain.csv": Fraction of free chains within the disorderd phase
calculated using simulations

"bcc_mostProbableAggregation.csv": Most probable aggregation number within the
bcc phase calculated using simulations

"disorder_mostProbableAggregation.csv": Most probable aggregation number within
the disorderd phase calculated using simulations

"SCFT/BCC_delG.csv": SCFT predicted free energy derivative within the BCC phase

"SCFT/FCC_delG.csv": SCFT predicted free energy derivative within the FCC phase

"SCFT/BCC_freeChain.csv": Approximated free chain fraction within the BCC phase
using SCFT

"SCFT/FCC_freeChain.csv": Approximated free chain fraction within the FCC phase
using SCFT