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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 81, 1994 - Issue 1
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Original Articles

An improved potential model for n-hexadecane molecular dynamics simulations under extreme conditions

Simon Chynoweth Shell Research Limited, Thornton Research Centre, P.O. Box 1, Chester, CH1 3SH, UK
&
Yanos Michopoulos Shell Research Limited, Thornton Research Centre, P.O. Box 1, Chester, CH1 3SH, UK
Pages 133-141 | Received 10 Feb 1993, Accepted 18 May 1993, Published online: 23 Aug 2006

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Huan-Chang Tseng. (2024) The identification of the generalised Maxwell fluid for n-hexadecane liquids via non-equilibrium molecular dynamics simulations. Molecular Simulation 50:6, pages 463-469.
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Rajdeep Singh Payal, S. Balasubramanian, Indranil Rudra, Kunj Tandon, Ingo Mahlke, David Doyle & Roger Cracknell. (2012) Shear viscosity of linear alkanes through molecular simulations: quantitative tests for n-decane and n-hexadecane. Molecular Simulation 38:14-15, pages 1234-1241.
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Huan-Chang Tseng, Jiann-Shing Wu & Rong-Yeu Chang. (2009) Nanocontraction flows of short-chain polyethylene via molecular dynamics simulations. Molecular Simulation 35:8, pages 691-704.
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Articles from other publishers (27)

Brian J. Edwards, M. Hadi Nafar Sefiddashti & Bamin Khomami. (2022) Atomistic simulation of shear flow of linear alkane and polyethylene liquids: A 50-year retrospective. Journal of Rheology 66:3, pages 415-489.
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Ranajay Datta, Leonid Yelash, Friederike Schmid, Florian Kummer, Martin Oberlack, Mária Lukáčová-Medvid’ová & Peter Virnau. (2021) Shear-Thinning in Oligomer Melts—Molecular Origins and Applications. Polymers 13:16, pages 2806.
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Guilherme C. Q. da Silva, Gabriel M. Silva, Frederico W. Tavares, Felipe P. Fleming & Bruno A. C. Horta. (2020) Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?. Journal of Molecular Modeling 26:11.
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Artyom D. Glova, Igor V. Volgin, Victor M. Nazarychev, Sergey V. Larin, Sergey V. Lyulin & Andrey A. Gurtovenko. (2019) Toward realistic computer modeling of paraffin-based composite materials: critical assessment of atomic-scale models of paraffins. RSC Advances 9:66, pages 38834-38847.
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James Ewen, Chiara Gattinoni, Foram Thakkar, Neal Morgan, Hugh Spikes & Daniele Dini. (2016) A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants. Materials 9:8, pages 651.
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Chen-Chieh Wang & Rong-Yeu Chang. (2012) Nonlinearity and slip behavior of n-hexadecane in large amplitude oscillatory shear flow via nonequilibrium molecular dynamic simulation. The Journal of Chemical Physics 136:10.
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S.S. Goldsborough, M.V. Johnson, G.S. Zhu & S.K. Aggarwal. (2012) Fuel and diluent property effects during wet compression of a fuel aerosol under RCM conditions. Fuel 93, pages 454-467.
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Huan-Chang Tseng, Rong-Yeu Chang & Jiann-Shing Wu. (2011) Molecular structural property and potential energy dependence on nonequilibrium-thermodynamic state point of liquid n -hexadecane under shear . The Journal of Chemical Physics 134:4.
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Huan-Chang Tseng, Jiann-Shing Wu & Rong-Yeu Chang. (2010) Linear viscoelasticity and thermorheological simplicity of n-hexadecane fluids under oscillatory shear via non-equilibrium molecular dynamics simulations. Physical Chemistry Chemical Physics 12:16, pages 4051.
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Huan-Chang Tseng, Jiann-Shing Wu & Rong-Yeu Chang. (2009) Master curves and radial distribution functions for shear dilatancy of liquid n-hexadecane via nonequilibrium molecular dynamics simulations. The Journal of Chemical Physics 130:16.
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Huan-Chang Tseng, Jiann-Shing Wu & Rong-Yeu Chang. (2009) Material functions of liquid n-hexadecane under steady shear via nonequilibrium molecular dynamics simulations: Temperature, pressure, and density effects. The Journal of Chemical Physics 130:8.
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Huan-Chang Tseng, Jiann-Shing Wu & Rong-Yeu Chang. (2008) Shear thinning and shear dilatancy of liquid n-hexadecane via equilibrium and nonequilibrium molecular dynamics simulations: Temperature, pressure, and density effects. The Journal of Chemical Physics 129:1.
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Ryoichi Yamamoto & Akira Onuki. (2002) Dynamics and rheology of a supercooled polymer melt in shear flow. The Journal of Chemical Physics 117:5, pages 2359-2367.
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Ryoichi Yamamoto & Akira Onuki. (2000) Journal of Physics: Condensed Matter 12:29, pages 6323-6334.
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D. K. Dysthe, A. H. Fuchs & B. Rousseau. (2000) Fluid transport properties by equilibrium molecular dynamics. III. Evaluation of united atom interaction potential models for pure alkanes. The Journal of Chemical Physics 112:17, pages 7581-7590.
Crossref
A. Jabbarzadeh, J. D. Atkinson & R. I. Tanner. (2000) Effect of the wall roughness on slip and rheological properties of hexadecane in molecular dynamics simulation of Couette shear flow between two sinusoidal walls. Physical Review E 61:1, pages 690-699.
Crossref
Simon Chynoweth. The Molecular Basis of the Rheological Behaviour of Lubricants. The Molecular Basis of the Rheological Behaviour of Lubricants.
A. Jabbarzadeh, J. D. Atkinson & R. I. Tanner. (1999) Wall slip in the molecular dynamics simulation of thin films of hexadecane. The Journal of Chemical Physics 110:5, pages 2612-2620.
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A. Jabbarzadeh, J.D. Atkinson & R.I. Tanner. (1998) Nanorheology of molecularly thin films of n-hexadecane in Couette shear flow by molecular dynamics simulation. Journal of Non-Newtonian Fluid Mechanics 77:1-2, pages 53-78.
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Maija Lahtela, Mikko Linnolahti, Tapani A. Pakkanen & Richard L. Rowley. (1998) Computer simulations of branched alkanes: The effect of side chain and its position on rheological behavior. The Journal of Chemical Physics 108:6, pages 2626-2630.
Crossref
A. Jabbarzadeh, J.D. Atkinson & R.I. Tanner. (1997) Parallel simulation of shear flow of polymers between structured walls by molecular dynamics simulation on PVM. Computer Physics Communications 107:1-3, pages 123-136.
Crossref
William Allen & Richard L. Rowley. (1997) Predicting the viscosity of alkanes using nonequilibrium molecular dynamics: Evaluation of intermolecular potential models. The Journal of Chemical Physics 106:24, pages 10273-10281.
Crossref
Maija Lahtela, Tapani A. Pakkanen & Richard L. Rowley. (1997) Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane:  The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity. The Journal of Physical Chemistry A 101:19, pages 3449-3453.
Crossref
Christopher J. Mundy, Michael L. Klein & J. Ilja Siepmann. (1996) Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation. The Journal of Physical Chemistry 100:42, pages 16779-16781.
Crossref
Christopher J. Mundy, J. Ilja Siepmann & Michael L. Klein. (1995) Decane under shear: A molecular dynamics study using reversible NVT-SLLOD and NPT-SLLOD algorithms. The Journal of Chemical Physics 103:23, pages 10192-10200.
Crossref
S Chynoweth, R C Coy & Y Michopoulos. (2006) Simulated Non-Newtonian Lubricant Behaviour under Extreme Conditions. Proceedings of the Institution of Mechanical Engineers, Part J: Journal of Engineering Tribology 209:4, pages 243-254.
Crossref
Berend Smit, Sami Karaborni & J. Ilja Siepmann. (1995) Computer simulations of vapor–liquid phase equilibria of n -alkanes . The Journal of Chemical Physics 102:5, pages 2126-2140.
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