Thermal interactions in nanoscale fluid flow: molecular dynamics simulations with solid–liquid interfaces

Molecular dynamics (MD) simulations of nano-scale flows typically utilize fixed lattice crystal interactions between the fluid and stationary wall molecules. This approach cannot properly model interactions and thermal exchange at the wall–fluid interface. We present a new interactive thermal wall model that can properly simulate the flow and heat transfer in nano-scale channels. The new model utilizes fluid molecules freely interacting with the thermally oscillating wall molecules, which are connected to the lattice positions with “bonds”. Thermostats are applied separately to each layer of the walls to keep the wall temperature constant, while temperature of the fluid is sustained without the application of a thermostat. Two-dimensional MD simulation results for shear driven nano-channel flow shows parabolic temperature distribution within the domain, induced by viscous heating due to a constant shear rate. As a result of the Kapitza resistance, temperature profiles exhibit jumps at the fluid–wall interface. Time dependent simulation results for freezing of liquid argon in a nano-channel are also presented.

[1]  Sun,et al.  Molecular dynamics study of flow at a fluid-wall interface. , 1992, Physical review letters.

[2]  Sun,et al.  Molecular-dynamics simulation of compressible fluid flow in two-dimensional channels. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[3]  G. Bird.  Molecular Gas Dynamics and the Direct Simulation of Gas Flows , 1994 .

[4]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[5]  A. A. Darhuber,et al.  Slip behavior in liquid films on surfaces of patterned wettability: comparison between continuum and molecular dynamics simulations. , 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.

[6]  Denis J. Evans,et al.  Flows Far From Equilibrium Via Molecular Dynamics , 1986 .

[7]  J. Maxwell,et al.  On Stresses in Rarified Gases Arising from Inequalities of Temperature , 2022 .

[8]  J. Banavar,et al.  Applications of statistical mechanics in subcontinuum fluid dynamics , 1999 .

[9]  J. Barrat,et al.  Kapitza resistance at the liquid—solid interface , 2002, cond-mat/0209607.

[10]  J R Banavar,et al.  Boundary conditions at a fluid-solid interface. , 2001, Physical review letters.

[11]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[12]  Joel Koplik,et al.  Continuum Deductions from Molecular Hydrodynamics , 1997 .

[13]  Denis J. Evans,et al.  The Nose–Hoover thermostat , 1985 .

[14]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[15]  H. C. Andersen.  Molecular dynamics simulations at constant pressure and/or temperature , 1980 .

[16]  Robbins,et al.  Shear flow near solids: Epitaxial order and flow boundary conditions. , 1990, Physical review. A, Atomic, molecular, and optical physics.

[17]  Joel Koplik,et al.  Molecular dynamics of fluid flow at solid surfaces , 1989 .

[18]  G. Karniadakis,et al.  Microflows and Nanoflows: Fundamentals and Simulation , 2001 .

[19]  S. Sengupta,et al.  Heat conduction through a trapped solid: the effect of structural changes on the thermal conductance , 2006, cond-mat/0611365.

[20]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[21]  D. Chaudhuri,et al.  Heat conduction in a confined solid strip: response to external strain. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.

[22]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[23]  S. Troian,et al.  A general boundary condition for liquid flow at solid surfaces , 1997, Nature.

[24]  Marek Cieplak,et al.  Molecular dynamics of flows in the Knudsen regime , 2000 .