Abstract
Eight 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.
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References
Allen MP, Tildesley DJ (1987) Computer simulation of liquids. Oxford University Press, Oxford, p 2
Harp GD, Berne BJ (1968) Vibrational relaxation of diatomic molecules in gases and liquids. J Chem Phys 49:1249
Berne BJ, Harp GD (1970) On the calculation of time correlation functions. Adv Chem Phys 17:63
Barker JA, Watts RO (1969) Structure of water; A Monte Carlo calculation. Chem Phys Lett 3:144–145
Rahman A, Stillinger FH (1971) Molecular dynamics study of liquid water. J Chem Phys 55:3336
Lee HS, Tuckerman ME (2007) Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit. J Chem Phys 126:164501
Guillot B (2002) A reappraisal of what we have learnt during three decades of computer simulations on water. J Mol Liq 101:219
Caleman C (2007) Molecular dynamics simulation study for shear viscosity of water. J Chem Phys 22:709
Abascal JLF, Vega C (2005) A general-purpose model for the condensed phases of water: TIP4P/2005. J Chem Phys 123:234505
Horn HW, Swope WC, Pitera JW (2004) Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. J Chem Phys 120(20):9665–9678
Rick SW (2004) A Re-Optimization Of The Five-Site Water Potential (TIP5P) for use with Ewald sums. J Chem Phys 120(13):6085–6093
Chialvo AA, Houssa M, Cummings PT (2002) Molecular dynamics study of the structure and thermophysical properties of model SI clathrate hydrates. J Phys Chem B 106(2):442–451
Bertolini D (1997) Thermal conductivity of water: molecular dynamics and generalized hydrodynamics results. Phys Rev E 56(4):4135–4151
Mark P, Nilsson L (2001) Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. J PhysChem A 105:9954–9960
Haile JM (1992) Molecular dynamics simulation: elementary Methods, 1st edn. Wiley, Chichester
Muller-Plathe F (1997) A Simple Nonequilibrium Molecular Dynamics Method for Calculating the Thermal Conductivity. J. Chem. Phys. 106:6082–6085
Zhang M, Lussetti E, Souza LESD, Muller-Plathe F (2005) Thermal conductivities of molecular liquids by reverse nonequilibrium molecular dynamics. J Phys Chem B 109:15060–15067
Bedrov D, Smith GD (2000) Thermal conductivity of molecular fluids from molecular dynamics simulations: application of a new imposed flux method. J Chem Phys 113(18):8080–8084
Bertolini D, Tani A (1995) Generalized hydrodynamics and the acoustic modes of water: theory and simulation results. Phys Rev E 51:1091
Isachenko VP, Osipova VA, Sukomel AS (1980) Heat transfer. Mir, Moscow
Kataoka Y (1989) Thermodynamic data: systematics and estimation. Bull Chem Soc Jpn 62:1421
Haynes WM (2014) Liquid properties: handbook of chemistry and physics, 91st edn. Taylor & Francis, New York
Romer F, Lervik A, Bresme F (2012) Nonequilibrium molecular dynamics simulations of the thermal conductivity of water: a systematic investigation of the SPC/E and TIP4P/2005 models. J Chem Phys 137:074503
Mao Y, Zhang Y (2012) Thermal conductivity, shear viscosity and specific heat of rigid water. Chem Phys Lett 542:37
Lee SH (2014) Temperature dependence of the thermal conductivity of water: a molecular dynamics simulation study using the SPC/E model. Mol Phys 112(16):2155–2159
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Morshed, A.K.M.M., Shahadat, M.R.B., Roni, M.R.H., Alam, M.F. (2021). Thermal Transportation Behavior Prediction of Water Molecules by Different Rigid Water Models: A Molecular Dynamics Study. In: Venkatakrishnan, L., Majumdar, S., Subramanian, G., Bhat, G.S., Dasgupta, R., Arakeri, J. (eds) Proceedings of 16th Asian Congress of Fluid Mechanics. Lecture Notes in Mechanical Engineering. Springer, Singapore. https://doi.org/10.1007/978-981-15-5183-3_53
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DOI: https://doi.org/10.1007/978-981-15-5183-3_53
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