Viscosity calculation with hybrid particle-field molecular dynamics simulations

Extension of the HPF-MD method (as used in Roberto) to calculate shear viscosities: (i) replace original force interpolation by a local-momentum conserving scheme (central differences); (ii) add a mechanism for momentum transfer between particles in HPF-MD (multiparticle collision dynamics). Test on a simple fluid.

Data and Resources

Additional Info

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Publication(s)
Publication 1
Title of related publication
Viscosity calculation 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) Technical University of Darmstadt
Responsible Person's Name (PI) Prof. Dr. Florian Müller-Plathe
Responsible Person's Email for further data requests denis.andrienko@mpip-mainz.mpg.de
Responsible Person's Affiliation Institute for Physical Chemistry, Technical University of Darmstadt, Germany