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 Sphere-Forming 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 Sphere-Forming Diblock Copolymers. Retrieved from the Data Repository for the University of Minnesota (DRUM), https://doi.org/10.13020/wfmq-5t90 => 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. --------------------------------------------------------------------------------- ## 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 Hoomd-blue 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 non-dimensionalized 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 non-dimensionalized 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 non-dimensionalized 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 non-dimensionalized 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 non-dimensionalized 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