Please cite the following paper if you use the data: Chawla, A., Bates, F. S., Dorfman, K. D., & Morse, D. C. (2024). Chain and Structural Dynamics in Melts of SphereForming Diblock Copolymers. Macromolecules. https://doi.org/10.1021/acs.macromol.4c01167
Dataset suggested citation: Chawla, Anshul; Bates, Frank S; Dorfman, Kevin D; Morse, David C. (2024). Data for Chain and Structural Dynamics in Melts of SphereForming Diblock Copolymers. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/wfmq5t90
=>
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 DMR2011401.
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.

## Description of files and folders
In this directory:
1) There are two subfolders called "S1" and "S2" corresponding to respective
models. These are the two different 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 Hoomdblue version 2.9.0.
6) File "alphaChi.csv" within the folder "S1" and "S2", has the mapping from
alpha to chi.
Files:
"MSD.csv": Mean squared displacement with time. The first coloumn in the file
denotes the time in terms of the number of sampled configurations (frequency of
sampling is every 1000 timesteps).
"VanHove.csv": S(q^{*},t)/S(q^{*},0) with time. The first coloumn in the file
denotes the time in terms of the number of sampled configurations (frequency of
sampling is every 1000 timesteps). In the paper, time is normalized by
``diffusion time", \tau_{d0} which is the diffusion time for a homopolymer.
$\tau_{d0}$ is 210.695 for model S1 and 477.116 for model S2 in natural
simulation units.
"chainResidence.csv": Number of labelled chains retained, nL, with time. The
first coloumn in the file denotes the time in terms of the number of sampled
configurations (frequency of sampling is every 1000 timesteps). In the paper,
time is normalized by ``diffusion time", \tau_{d0} which is the diffusion time
for a homopolymer. $\tau_{d0}$ is 210.695 for model S1 and 477.116 for model S2
in natural simulation units.
"bcc_chainExpulsion_model.csv": Model predicted chain expulsion time to exchange
all the chains in the micell within the bcc phase vs alpha. The time $\tau_Ex$ is
nondimensionalized with $\tau_{d0}$ which is 210.695 for model S1 and 477.116
for model S2 in natural simulation units.
"bcc_chainExpulsion_simulation.csv": Observed chain expulsion time to exchange
all chains in the micelle obtaine from simulations within the bcc phase vs alpha.
The time $\tau_Ex$ is nondimensionalized with $\tau_{d0}$ which is 210.695 for
model S1 and 477.116 for model S2 in natural simulation units.
"bcc_diffusivity.csv": Normalized diffusivity within the bcc phase vs alpha. The
diffusivity is normalized using the diffusivity of the homopolymer, D0.
"disorder_diffusivity.csv": Normalized diffusivity within the disorder phase vs
alpha. The diffusivity is normalized using the diffusivity of the homopolymer,
D0.
"bcc_tauD.csv": ``diffusion time", $\tau_{d}$ within the bcc phase for different
values of alpha. This is the equivalent rouse relaxation time calculated using
the diffusivity of the polymer. The time $\tau_d$ is nondimensionalized with
$\tau_{d0}$ which is 210.695 for model S1 and 477.116 for model S2 in natural
simulation units.
"disorder_tauD.csv": ``diffusion time", $\tau_{d}$ within the disordered phase
for different values of alpha. This is the equivalent rouse relaxation time
calculated using the diffusivity of the polymer. The time $\tau_d$ is
nondimensionalized with $\tau_{d0}$ which is 210.695 for model S1 and 477.116
for model S2 in natural simulation units.
"disorder_tauS.csv": Structural relaxation tim, $\tau_{s}$ within the disordered
phase for different values of alpha. The time $\tau_{s}$ is nondimensionalized
with $\tau_{s0}$ which is the structural relaxation time for a homopolymer.
## Directory Structure
 ReadMe.txt

\Macro.tar.gz
 ReadMe.txt

+S1
  alphaChi.csv
 
 +BCC
  +NPT_3.75
   MSD.csv
  
  +NPT_4
   chainResidence.csv
   MSD.csv
  
  +NPT_4.25
   chainResidence.csv
   MSD.csv
  
  \NPT_4.5
  chainResidence.csv
  MSD.csv
 
 +disorder
  +NPT_0
   MSD.csv
   VanHove.csv
  
  +NPT_0.5
   MSD.csv
   VanHove.csv
  
  +NPT_1
   MSD.csv
   VanHove.csv
  
  +NPT_1.5
   MSD.csv
   VanHove.csv
  
  +NPT_2
   MSD.csv
   VanHove.csv
  
  +NPT_2.25
   MSD.csv
  
  +NPT_2.5
   MSD.csv
   VanHove.csv
  
  +NPT_2.75
   MSD.csv
   VanHove.csv
  
  +NPT_3
   MSD.csv
   VanHove.csv
  
  +NPT_3.25
   MSD.csv
   VanHove.csv
  
  +NPT_3.5
   MSD.csv
   VanHove.csv
  
  \NPT_3.75
  MSD.csv
 
 \vsChi
 bcc_chainExpulsion_model.csv
 bcc_chainExpulsion_simulation.csv
 bcc_diffusivity.csv
 bcc_tauD.csv
 disorder_diffusivity.csv
 disorder_tauD.csv
 disorder_tauS.csv

\S2
 alphaChi.csv
 simul.py

+BCC
 +NPT_10
  chainResidence.csv
  MSD.csv
 
 +NPT_11
  chainResidence.csv
  MSD.csv
 
 +NPT_13
  MSD.csv
 
 \NPT_9
 chainResidence.csv
 MSD.csv

+disorder
 +NPT_0
  MSD.csv
  VanHove.csv
 
 +NPT_1.5
  MSD.csv
  VanHove.csv
 
 +NPT_3.5
  MSD.csv
  VanHove.csv
 
 +NPT_5.5
  MSD.csv
  VanHove.csv
 
 +NPT_6
  MSD.csv
  VanHove.csv
 
 +NPT_6.5
  MSD.csv
  VanHove.csv
 
 +NPT_7
  MSD.csv
  VanHove.csv
 
 +NPT_7.5
  MSD.csv
  VanHove.csv
 
 +NPT_8
  MSD.csv
  VanHove.csv
 
 \NPT_9
 ._VanHove.csv
 MSD.csv
 VanHove.csv

\vsChi
bcc_chainExpulsion_model.csv
bcc_chainExpulsion_simulation.csv
bcc_diffusivity.csv
bcc_tauD.csv
disorder_diffusivity.csv
disorder_tauD.csv
disorder_tauS.csv