Viscosity calculations on Lennard Jones Fluids with the HPF-MPCD method

This dataset provides benchmark and validation for rheological properties, specifically shear viscosity, obtained using hybrid particle-field (hPF/HPF) molecular dynamics. In this work we address a central limitation of hPF approaches, and correct the momentum transport and molecular mobility, while maintaining a computationally efficient and accurate viscosoty estimations. The data reported here consist of viscosity values for reference model systems (Lennard-Jones fluids) across defined thermodynamic state points, together with velocity profiles, stress-related observables, and flow diagnostics obtained under nonequilibrium shear. Additionally, MD simulation and symbolic regression codes and scripts are also included. Supplementary material and linked repositories provide the numerical benchmarks, parameter definitions, and supporting plots needed to reproduce or reuse the results.

Data and Resources

Additional Info

Field Value
Publication(s)
Publication 1
Title of related publication
Viscosity Calculations with Hybrid Particle-Field Molecular Dynamics Simulations
Year of related publication
2025
DOI of related publication (not DOI of data resources)
10.1021/acs.jpcb.5c03244
Funding DFG Project No. 233630050-TRR146
Subproject Project A8: Roberto – Improved dynamics in hybrid particle-field molecular dynamics simulations of polymers
Cooperation partner(s) Other
Responsible Person's Name (PI) Prof. Dr. Florian Müller-Plathe
Responsible Person's Email for further data requests f.mueller-plathe@theo.chemie.tu-darmstadt.de
Responsible Person's Affiliation Institute for Computational Physical Chemistry, Technical University of Darmstadt, Germany