Molecular Dynamics of Janus Nanodimers Dispersed in Lamellar Phases of a Block Copolymer (Dataset 1 of 2)

Abstract: We investigate structural and dynamical properties of Janus nanodimers (NDs) dispersed in lamellar phases of a diblock copolymer. By performing Molecular Dynamics simulations, we show that an accurate tuning of the interactions between NDs and copolymer blocks can lead to a close control of NDs' space distribution and orientation. In particular, NDs are preferentially found within the lamellae if enthalpy-driven forces offset their entropic counterpart. By contrast, when enthalpic interactions are relatively mild, then excluded-volume effects become dominant and NDs are essentially observed within the inter-lamellar spacing. Not only does the degree of affinity between host and guest species drive the ND's distribution in the polymer matrix, but it also determines their space orientation. In turns, these key structural properties influence the long-time dynamics and the ability of NDs to diffuse through the polymer matrix.

Dataset (1/2):

• Systems included:
  • Pristine polymer (wpc0.*)
  • 00-NDs (wpc1.N00.*.zip, wpc5.N00.*.zip, and wpc10.N00.*.zip)
  • HH-NDs (wpc1.NHH.*.zip, wpc5.NHH.*.zip, and wpc10.NHH.*.zip)
• Data included:
  • Lin-spaced trajectories:  \(t=10^8\,\delta t\), \(\Delta t=5\cdot10^5\,\delta t\) (*.lintraj.zip).
  • Log-spaced trajectories: \(t=10^8\,\delta t\). 74 configurations, i.e. 8 decades. (*.logtraj.zip).
  • Results obtained from trajectories and LAMMPS log files (*.results.zip). Structural results were obtained from a file containing some ignored duplicated configurations that have been removed from the uploaded files. Dynamical results were obtained from 100 files containing 55 configurations, i.e. 6 decades, too big to be uploaded to this repository (instead, a minimal log-scaled trajectory with 74 configurations encompassing the same time length of time has been uploaded; this file should reproduce a noisy version of the MSDs included in the results).*
  • LAMMPS files (*.inlammps_prod.zip), including script and data file to reproduce the trajectories, as well as log file from the production run.
  • Equation of State of Pristine polymer (wpc0.eqstate.zip): LAMMPS files of expansion-compression runs.
  • Initial pre-equilibration LAMMPS data files (wpcall.initial.zip).

* The interested reader can contact the authors for the complete set of log-scaled trajectories (~3TB).