Modification of energy conservative dissipative particle dynamics for prediction of thermal conductivity of fluids

Dissipative particle dynamics with energy conservation is a mesoscopic numerical method used to simulate heat transfer in complex fluids. However, while this method can determine the fluid temperature, it cannot directly calculate the heat transfer rate from a solid wall to the fluid. This study introduces a novel boundary treatment that calculates the heat transfer rate from the solid wall to the particle based on the increment in the thermal energy of the particles. To validate this approach, we simulated stationary water in a channel using in-house code to estimate the thermal conductivity of water. The dissipative particle dynamics method, enhanced with the proposed boundary treatment, accurately predicted the thermal conductivity of water within the temperature range of 280 to 360 K, with errors of less than ±2.5 %. Additionally, thermal conductivity in equilibrium was obtained using the Green-Kubo formula and compared with the results from the dissipative particle dynamics method. The thermal conductivity obtained via the Green-Kubo formula exhibited significant fluctuations. •The alternative expression for the Boltzmann temperature is introduced into DPDe.•Non-Dimensionalization based on the coarse-graining parameter is introduced into DPDe.•A novel boundary treatment where DPD particles directly collide with walls is proposed.•The heat transfer rate from walls can be predicted by the proposed boundary treatment.•The thermal conductivity of water in the range of 280 to 360 K can be predicted within error of ±2.5 %.