Non-equilibrium Computer Simulations of Coupling Effects under Thermal Gradients

• Autorzy: Bresme F.

Identyfikatory

DOI

10.12921/cmst.2017.0000018

• Języki publikacji: EN

Abstrakty

EN

In this work, we discuss recent developments in the computer simulations of molecular fluids under thermal gradients. Non-equilibrium simulations allow performing numerical tests of fundamental questions of non-equilibrium thermodynamics. These tests show that non-equilibrium simulations provide an efficient approach to quantify within a single simulation the thermophysical properties of fluids along an isobar. We discuss aspects connected to the computation of local temperatures in systems under the influence of heat fluxes, and how the combination of non-equilibrium molecular dynamics and non-equilibrium thermodynamics allows understanding phenomena arising from the coupling of internal molecular variables and heat fluxes, which lead, e.g. to thermo-molecular orientation. The behavior of these orientational effects near a fluid critical point is also discussed.

Słowa kluczowe

EN

non-equilibrium molecular dynamics; thermal gradient; local equilibrium hypothesis; configurational temperature; thermal polarization

• 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: 165--173
• Opis fizyczny: Bibliogr. 41 poz., rys.

Twórcy

autor

Bresme F.

• Department of Chemistry, Imperial College London, SW7 2AZ, United Kingdom
• Department of Chemistry, Norwegian University of Science and Technology

Bibliografia

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Uwagi

PL

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