We present molecular dynamics simulations of stationary argon gas in nanoscale confinement and under various temperature differences between walls. For a channel of 5.4 nm height, we vary the gas density and find that in addition to the temperature difference between the walls, the absolute temperature of each wall plays an important role in the determination of the gas molecule distribution regardless of the level of rarefaction. The combined effect of the wall force field, the temperature difference between the walls and the wall temperature leads to the fact that the normalized temperature profile along the channel height does not coincide for various temperature differences between the walls. As the gas density is increased, it is observed that the wall force field effect on the density and temperature profiles reduces considerably due to the increment in the magnitude of the gas force field for all implemented temperature differences. Considering the temperature profiles and the distribution of the effective local thermal conductivity (ELTC) along the channel height, it is inferred that a diffusive transport mechanism is dominant throughout the dense gas medium. Besides, as the gas becomes rarefied, ballistic transport in the bulk region and diffusive transport in the regions close to the walls are observed. Furthermore, the effective thermal conductivity is a function of the implemented temperature differences between the walls and its value at 300 K varies from 0.18 to 12 mW/mK as the bulk gas density changes from 1.95 to 196 kg m 3 ⁄ .

The effect of changing the Knudsen number on the thermal properties of static argon gas within nanoscale confinement is investigated by three-dimensional molecular dynamics simulations. Utilizing thermalized channel walls, it is observed that regardless of the channel height and the gas density, the wall force field affects the density and temperature distributions within approximately 1 nm from each channel wall. As the gas density is increased for constant channel height, the relative effect of the wall force field on the motion of argon gas atoms and, consequently, the maximum normalized gas density near the walls is decreased. Therefore, for the same Knudsen number, the temperature jump for this case is higher than what is observed for the case in which the channel height changes at a constant gas density. The normalized effective thermal conductivity of the argon gas based on the heat flux that is obtained by implementation of the Irving-Kirkwood method reveals that the two cases give the same normalized effective thermal conductivity. For the constant density case, the total thermal resistance increases as the Knudsen number decreases while for the constant height case, it reduces considerably. Meanwhile, it is observed that regardless of the method used to change the Knudsen number, a considerable portion of the total thermal resistance refers to interfacial and wall force field thermal resistance even for near micrometer-sized channels. It is shown that while the local thermal conductivity in the near-wall region strongly depends on the gas density, the wall force field leads to a reduced local thermal conductivity as compared to the bulk region.

Nonequilibrium molecular dynamics simulations is applied to investigate the simultaneous effect of rarefaction and wall force field on the heat conduction characteristics of nano-confined rarefied argon gas. The interactive thermal wall model is used to specify the desired temperature on the walls while the Irving-Kirkwood expression is implemented for calculating the heat flux. It is observed that as the temperature differences between the walls increases by lowering the temperature of the cold wall, the number of adsorbed gas atoms on the cold wall increases notably due to the increment in the residence time of the gas atoms. Consequently, the interfacial thermal resistance between the gas and the cold wall reduces which results in a reduction of the temperature jump. Meanwhile, the increase in the temperature of the hot wall leads to a reduction of the residence time of gas atoms in the near-wall region which decreases the number of absorbed gas atoms on the hot wall. This results in an increase in interfacial thermal resistance which leads to a higher temperature jump. It is observed that the bulk, wall force field and interface regions form approximately 10%, 45% and 45% of the total thermal resistance, respectively. Furthermore, unlike the interfacial thermal resistance, the bulk and the wall force field thermal resistance are approximately independent of the implemented temperature difference.

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