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Custom flow in molecular dynamics

Authors: Johannes Renner; Matthias Schmidt; Daniel de las Heras;
APC: 1,260.36 EUR

Custom flow in molecular dynamics

Abstract

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.

Related Organizations
Keywords

Statistical Mechanics (cond-mat.stat-mech), Physics, QC1-999, Fluid Dynamics (physics.flu-dyn), Soft Condensed Matter (cond-mat.soft), FOS: Physical sciences, Physics - Fluid Dynamics, Condensed Matter - Soft Condensed Matter, 530, Condensed Matter - Statistical Mechanics

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    selected citations
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    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    9
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
9
Top 10%
Average
Top 10%
Green
gold