Thermal transport of confined water molecules in quasi-one-dimensional nanotubes
arXiv:2401.02595 · doi:10.1063/5.0197041
Abstract
Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations on heat transfer remains inadequately understood. Here, we perform quasi-one-dimensional non-equilibrium molecular dynamics simulations to calculate the thermal conductivity of water molecules confined in carbon nanotubes. The structure of water molecules is determined depending on the nanotube radius, forming a single-file, a single-layer, and a double-layer structure, corresponding to an increasing radius order. We reveal that the thermal conductivity of liquid water has a sublinear dependency on nanotube length exclusively when water molecules form a single file. Stronger confinement leads to behavioral and structural characteristics closely resembling a one-dimensional nature. Moreover, single-layer-structured water molecules exhibit enhanced thermal conductivity. We elucidate that this is due to the increase in the local water density and the absence of transitions to another layer, which typically occurs in systems with double-layer water structures within relatively large radius nanotubes.
References in corpus (13)
- Canonical sampling through velocity-rescaling
- Thermal conduction in classical low-dimensional lattices
- Heat Transport in low-dimensional systems
- Anomalous heat conduction and anomalous diffusion in one dimensional systems
- The one-dimensional KPZ equation and its universality class
- Exact results for anomalous transport in one dimensional Hamiltonian systems
- Heat transport in low dimensions: introduction and phenomenology
- Dynamic Correlators of Fermi-Pasta-Ulam Chains and Nonlinear Fluctuating Hydrodynamics
- Intriguing Heat Conduction of a Polymer Chain
- Directed polymer near a hard wall and KPZ equation in the half-space
- Conservation Laws and Thermodynamic Efficiencies
- Kinetic and hydrodynamic regimes in multi-particle-collision dynamics of a one-dimensional fluid with thermal walls
- Heat conduction in a three-dimensional momentum-conserving fluid