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A Local Galilean Invariant Thermostat
1Unilever Research Vlaardingen, P.O. Box 114, 3130 AC Vlaardingen, The Netherlands.
Journal of Chemical Theory and Computation
|December 3, 2015
Summary
A new local thermostat improves temperature control in simulations by averaging particle velocities. While it slightly distorts ideal gas correlations, this error diminishes with increased averaging range.
Area of Science:
- Computational physics
- Statistical mechanics
- Chemical physics
Background:
- The Stoyanov and Groot thermostat globally averages temperature, leading to slow local equilibration and energy conservation instead of temperature.
- Inhomogeneous systems require local temperature control for faster equilibration and accurate simulations.
Purpose of the Study:
- To analyze the Stoyanov and Groot thermostat for inhomogeneous systems.
- To introduce and study a local, Galilean invariant thermostat for improved temperature control.
- To ensure momentum conservation and simulate hydrodynamic interactions.
Main Methods:
- Defining a local temperature based on local square velocity averages around each particle.
- Implementing a local Nosé-Hoover algorithm.
- Performing simulations on an ideal gas system.
Main Results:
- The local thermostat achieves local isothermality by defining temperature on each particle.
- Simulations reveal a slight distortion of the ideal gas pair correlation function, similar to dissipative particle dynamics.
- Systematic errors decrease proportionally to rc^(-3/2) as the cutoff range (rc) increases.
Conclusions:
- A local Galilean invariant thermostat offers faster local temperature equilibration than global thermostats.
- The observed artifact in ideal gas simulations can be minimized by increasing the cutoff range for local averaging.
- This local thermostat is a promising approach for simulating inhomogeneous systems requiring accurate local temperature control.
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