Molecular Dynamics Study on Water Flow Behaviour inside Planar Nanochannel Using Different Temperature Control Strategies

Gediminas Skarbalius, Algis Džiugys, Edgaras Misiulis, Robertas Navakas, Paulius Vilkinis, Justas Šereika and Nerijus Pedišius
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Gediminas Skarbalius: Laboratory of Heat Equipment Research and Testing, Lithuanian Energy Institute, Breslaujos St. 3, LT-44403 Kaunas, Lithuania
Algis Džiugys: Laboratory of Heat Equipment Research and Testing, Lithuanian Energy Institute, Breslaujos St. 3, LT-44403 Kaunas, Lithuania
Edgaras Misiulis: Laboratory of Heat Equipment Research and Testing, Lithuanian Energy Institute, Breslaujos St. 3, LT-44403 Kaunas, Lithuania
Robertas Navakas: Laboratory of Heat Equipment Research and Testing, Lithuanian Energy Institute, Breslaujos St. 3, LT-44403 Kaunas, Lithuania
Paulius Vilkinis: Laboratory of Heat Equipment Research and Testing, Lithuanian Energy Institute, Breslaujos St. 3, LT-44403 Kaunas, Lithuania
Justas Šereika: Laboratory of Heat Equipment Research and Testing, Lithuanian Energy Institute, Breslaujos St. 3, LT-44403 Kaunas, Lithuania
Nerijus Pedišius: Laboratory of Heat Equipment Research and Testing, Lithuanian Energy Institute, Breslaujos St. 3, LT-44403 Kaunas, Lithuania

Energies, 2021, vol. 14, issue 20, 1-13

Abstract: In the present paper, molecular dynamics simulations were performed to study the influence of two temperature control strategies on water flow behaviour inside planar nanochannel. In the simulations, the flow was induced by the force acting on each water molecule in the channel. Two temperature control strategies were considered: (a) frozen wall simulations, in which the dynamics of confining wall atoms was not solved and the thermostat was applied to the water, and (b) dynamic wall simulations, in which the dynamics of confining wall atoms was solved, and the thermostat was applied to walls while water was simulated in the microcanonical ensemble. The simulation results show that the considered temperature control strategies has no effect on the shape of the water flow profile, and flow behaviour in the channel is well described by the Navier–Stokes equation solution with added slip velocity. Meanwhile, the slip velocity occurring at the boundaries of the channel is linearly dependent on the magnitude of the flow inducing force in both frozen wall and dynamic wall simulations. However, the slip velocity is considerably greater in simulations when the wall dynamics are solved in contrast to the frozen wall simulations.

Keywords: molecular dynamics; nanochannels; Poiseuille flow; temperature control; slip velocity (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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