A Nosé-Hoover Thermostat Adapted to a Slab Geometry

• Autorzy: Maćkowiak S. , Pieprzyk S. , Brańka A. C. , Heyes D. M.

Identyfikatory

DOI

10.12921/cmst.2016.0000060

• Języki publikacji: EN

Abstrakty

EN

A Nosé-Hoover (NH) type thermostat is considered for Molecular Dynamics (MD) simulations of confined systems. This is based on a generalised velocity of the same generic form as the NH thermostat of Allen and Schmid, [Mol. Sim. 33, 21 (2007)]. An unthermostatted confined region is sandwiched between two walls which are thermostatted. No external shearing is imposed. Non-equilibrium Molecular Dynamics (NEMD) simulations were carried out of the time evolution of the wall and confined region temperature after a jump in temperature of the walls. Relaxation of the confined region temperature to the target value was found to be typically slower than that of the wall. An analysis of the system parameter dependence of the lag time, , and departures from what would be expected from Fourier’s law suggest that a boundary transmission heat flux bottleneck is a significant factor in the time delay. This delayed thermal equilibration would therefore become an important factor when a time-dependent (e.g., oscillatory) temperature or shearing of the walls is implemented using NEMD. Adjustments between the response time of the wall thermostat should be made compatible with that of the rest of the system, to minimise its effects on the observed behaviour.

Słowa kluczowe

EN

confined liquids; thermostatting

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2017
• Tom: Vol. 23, No. 3
• Strony: 211--218
• Opis fizyczny: Bibliogr. 32 poz., rys.

Twórcy

autor

Maćkowiak S.

• Institute of Physics, Poznań University of Technology Piotrowo 3, 60-965 Poznań, Poland

autor

Pieprzyk S.

• Institute of Molecular Physics, Polish Academy of Sciences M. Smoluchowskiego 17, 60-179 Poznań, Poland

autor

Brańka A. C.

• Institute of Molecular Physics, Polish Academy of Sciences M. Smoluchowskiego 17, 60-179 Poznań, Poland

autor

Heyes D. M.

• Department of Physics, Royal Holloway University of London, Egham, Surrey TW20 0EX, UK

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Uwagi

PL

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).