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Numerical temperature measurement in far from equilibrium model systems

¹Department of Theoretical Chemistry, Budapest 112, P.O. Box 32, Eotvos University, H-1518 Budapest, Hungary.

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

|November 23, 2000

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A solid crystal thermometer measured far-from-equilibrium fluids. Its temperature readings differed significantly from the kinetic temperature in nonequilibrium molecular dynamics models, highlighting challenges in accurately measuring such systems.

Area of Science:

Physics
Thermodynamics
Computational Science

Background:

Accurate temperature measurement is crucial for understanding fluid dynamics.
Far-from-equilibrium systems present unique challenges for traditional thermometry.
Nonequilibrium molecular dynamics (NEMD) models require specialized temperature probes.

Purpose of the Study:

To investigate the efficacy of a solid crystal thermometer for measuring temperature in far-from-equilibrium fluids.
To compare thermometer-derived temperatures with kinetic temperatures in NEMD simulations.
To analyze the implications of discrepancies between measured and kinetic temperatures.

Main Methods:

Utilized a spherical solid crystal composed of 135 or 321 particles as a thermometer.

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Simulated far-from-equilibrium fluids thermostatted via a numerical feedback mechanism.

Ensured the thermometer mimicked fluid particles to maintain system homogeneity and employ dissipative dynamics.

Main Results:

The temperature measured by the crystal thermometer, based on random velocities, differed substantially from the kinetic temperature.
Discrepancies were observed in nonequilibrium molecular dynamics models.
The thermometer's behavior was designed to integrate seamlessly within the dissipative dynamical system.

Conclusions:

Standard thermometry methods may not accurately reflect the kinetic temperature in far-from-equilibrium systems.
The design of thermometers for NEMD requires careful consideration of their interaction with the system.
Further research is needed to refine temperature measurement techniques for complex, out-of-equilibrium fluids.