Mesoscale Modelling: Simulating Pluronic L64 with Dissipative Particle Dynamics

This dataset contains the research poster and poster abstract together with the simulation input files, topology definition, trajectory data, and Python analysis scripts used in the study “Mesoscale Modelling: Simulating Pluronic L64 with Dissipative Particle Dynamics.” The work was first presented at the 28th Thermodynamics Conference (Delft, the Netherlands, 4–6 September 2024). The research evaluates the effectiveness of Dissipative Particle Dynamics (DPD) simulations for modelling Pluronic–water systems. Building on previous studies that used literature-based parameters for other Pluronic block copolymers, this dataset applies the same parameters to Pluronic L64 at new concentrations. The results show strong agreement with experimental data, supporting the transferability and reliability of these mesoscale modelling parameters and contributing to computational approaches for studying polymer–water self-assembly. The dataset includes the LAMMPS DPD input script (in.l64) used to run the simulations, the polymer topology definition (molecule.txt), an example multi-frame trajectory (cluster.xyz), and Python analysis scripts (cluster.py, agg.py, fnc.py) developed in-house for clustering and aggregation analysis. These scripts process simulation trajectories, identify hydrophobic-bead clusters, and compute aggregation behaviour consistent with the results presented in the conference poster. The output_data.rar contains representative analysis outputs generated by the scripts, allowing users to inspect example results and verify the expected output structure. The poster and abstract are provided as complementary research outputs that contextualize the simulation workflow and analysis.