Abstract
The Rayleigh–Lowe–Andersen thermostat is a momentum-conserving, Galilean-invariant analogue of the Andersen thermostat, like the original (Maxwellian) Lowe–Andersen thermostat. However, the Rayleigh–Lowe–Andersen thermostat remains local even if the fluid density becomes low. By using a minimized thermostat interaction radius we show with a molecular dynamics simulation that the Rayleigh–Lowe–Andersen thermostat affects the natural dynamics of a low-density Lennard–Jones fluid in a minimal fashion. We also show that it is no longer necessary to consider a separate simulation just to determine the optimal value of the thermostat interaction radius. Instead, this value is computed directly during the main simulation run. Because the Rayleigh–Lowe–Andersen thermostat can be combined with the velocity Verlet integration scheme, we expect a widespread applicability of the thermal mechanism presented here.
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Notes
If we wish to thermalize the Lennard–Jones potential at very low temperatures, we may set \(\lim _{\Delta t\rightarrow 0} r_{ij}(t+\Delta t)\) fractionally larger than \(\sigma _{ij}\), but for most temperatures equality Eq. (21) will suffice.
References
S. Roy, S.K. Das, Study of critical dynamics in fluids via molecular dynamics in canonical ensemble. Eur. Phys. J. E 38, 132 (2015)
J. Ruiz-Franco, L. Rovigatti, E. Zaccarelli, On the effect of the thermostat in non-equilibrium molecular dynamics simulations. Eur. Phys. J. E 41, 80 (2018)
S. Nosé, A molecular dynamics method for simulation in the canonical ensemble. Mol. Phys. 52, 255 (1984)
W.G. Hoover, Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A. 31, 1695 (1985)
T. Soddemann, B. Dunweg, K. Kremer, Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations. Phys. Rev. E 68, 046702 (2003)
S.D. Stoyanov, R.D. Groot, From Molecular Dynamics to hydrodynamics-a novel Galilean invariant thermostat. J. Chem. Phys. 122, 114112 (2005)
H.C. Andersen, Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 72, 2384 (1980)
E.A. Koopman, C.P. Lowe, Advantages of a Lowe-Andersen thermostat in molecular dynamics simulations. J. Chem. Phys. 124, 204103 (2006)
P.J. Hoogerbrugge, J.V.A.M. Koelman, Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhys. Lett. 19, 155 (1993)
P. Español, P.B. Warren, Statistical mechanics of dissipative particle dynamics. Europhys. Lett. 30, 191 (1995)
C.P. Lowe, An alternative approach to dissipative particle dynamics. Europhys. Lett. 47, 145 (1999)
M.G. Verbeek, A modified Lowe-Andersen thermostat for a hard sphere fluid. Eur. Phys. J. E 42, 60 (2019)
M.G. Verbeek, A modified Lowe-Andersen thermostat for a Lennard-Jones fluid. Microfluid Nanofluid 25, 8 (2021)
D. Frenkel, B. Smit, Understanding Molecular Simulations: From Algorithms to Applications, 2nd edn. (Academic Press, 2002)
J.M. Haile, Molecular Dynamics Simulation: Elementary Methods (Wiley, New York, 1992)
D.A. Mc Quarrie, Statistical Mechanics (Harper & Row, 1976)
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MGV, DS, JV and JV performed simulations, and the results were analysed during many fruitful discussions. MGV wrote the article.
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Verbeek, M.G., Smid, D., Valentijn, J. et al. Advantages of the Rayleigh–Lowe–Andersen thermostat in soft sphere molecular dynamics simulations. Eur. Phys. J. E 45, 27 (2022). https://doi.org/10.1140/epje/s10189-022-00173-7
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DOI: https://doi.org/10.1140/epje/s10189-022-00173-7