Abstract
AbstractEight most prominent rigid water models were selected in order to evaluate the temperature dependent thermal conductivity of liquid water. Equilibrium molecular dynamics (EMD) simulation was the key tool to serve the purpose and the temperature was varied in between 283 and 363 K. NVT ensemble has been introduced in all the simulations to evaluate the properties. The results got from the simulation were compared with the experimental results in order to find out the best suitable model for simulating water. From the comparison, it is prominent that every rigid water model over predicts the value of thermal conductivity of water and no single model can predict the increasing trend of thermal conductivity of water with the buildup of temperature. It may also be inferred from the comparison with experimental values that the five-site models (TIP5P-Ew) can presage the thermal conductivity most precisely among the existing models because of its improved geometric parameters.KeywordsThermal conductivityRigid water modelsEquilibrium molecular dynamics simulation
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