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Custom flow in molecular dynamics

Title data

Renner, Johannes ; Schmidt, Matthias ; de las Heras, Daniel:
Custom flow in molecular dynamics.
In: Physical Review Research. Vol. 3 (2021) Issue 1 . - 013281.
ISSN 2643-1564
DOI: https://doi.org/10.1103/PhysRevResearch.3.013281

Project information

Project financing: Deutsche Forschungsgemeinschaft
Project No. 447925252.

Abstract in another language

Driving an inertial many-body system out of equilibrium generates complex dynamics due to memory effects and the intricate relationships between the external driving force, internal forces, and transport effects. Understanding the underlying physics is challenging and often requires carrying out case-by-case analysis. To systematically study the interplay between all types of forces that contribute to the dynamics, a method to generate prescribed flow patterns could be of great help. We develop a custom flow method to numerically construct the external force field required to obtain the desired time evolution of an inertial many-body system, as prescribed by its one-body current and density profiles. We validate the custom flow method in a Newtonian system of purely repulsive particles by creating a slow-motion dynamics of an out-of-equilibrium process and by prescribing the full time evolution between two distinct equilibrium states. The method can also be used with thermostat algorithms to control the temperature.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics II
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics II > Chair Theoretical Physics II - Univ.-Prof. Dr. Matthias Schmidt
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 12 Apr 2021 08:30
Last Modified: 12 Apr 2021 08:30
URI: https://eref.uni-bayreuth.de/id/eprint/64654