Abstract
The influence of finite size effects, choice of statistical ensemble and contribution of the forces in numerical simulations using the dissipative particle dynamics (DPD) model are revisited here. Finite size effects in stress anisotropy, interfacial tension and dynamic viscosity are computed and found to be minimal with respect to other models. Additionally, the choice of ensemble is found to be of fundamental importance for the accurate calculation of properties such as the solvation pressure, especially for relatively small systems. Lastly, the contribution of the random, dissipative and conservative forces that make up the DPD model in the prediction of properties of simple liquids such as the pressure is studied as well. Some tricks of the trade are provided, which may be useful for those carrying out high-performance numerical simulations using the DPD model.
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References
Allen, M.P., Tildesley, D.J.: Computer Simulation of Liquids. Clarendon, Oxford (1987)
Hoogerbrugge, P.J., Koelman, J.M.V.A.: Simulating microscopic hydrodynamic phenomena with dissipative particle dynamics. Europhys. Lett. 19, 155–160 (1992)
Español, P., Warren, P.: Statistical Mechanics of Dissipative Particle Dynamics. Europhys. Lett. 30, 191–196 (1995)
Groot, R.D., Warren, P.B.: Dissipative particle dynamics: bridging the gap between atomistic and mesoscopic simulation. J. Chem. Phys. 107, 4423–4435 (1997)
Dinsmore, A.D., Warren, P.B., Poon, C.K., Yodh, A.G.: Fluid Solid transition on walls in binary hard sphere mixtures. Europhys. Lett. 40, 337–342 (1997)
Mackie, A., Bonet Avalos, J., Navas, V.: Dissipative Particle Dynamics with energy conservation: Modeling of heat flow. Europhys. Lett. 40, 337–342 (1999)
Pastorino, C., Gama Goicochea, A.: Dissipative particle dynamics: a method to simulate soft matter systems in equilibrium and under flow. In: Klapp, J., Ruíz Chavarría, G., Medina Ovando, A., López Villa, A., Sigalotti, L. (eds.) Selected Topics of Computational and Experimental Fluid Mechanics. ESE, pp. 51–79. Springer, Cham (2015). doi:10.1007/978-3-319-11487-3_3
Moeendarbary, E., Ng, T.Y., Zangeneh, M.: Dissipative Particle Dynamics: Introduction, methodology and complex flui applications - a review. Int. J. App. Mech. 1, 737–763 (2009)
Lu, Z.Y., Wang, Y.L.: An introduction to Dissipative Particle Dynamics. Methods Mol. Biol. 924, 617–633 (2013)
Fuchslin, R.M., Fellermann, H., Ericksson, A., Ziock, H.J.: Coarse graining and scaling in Dissipative Particle Dynamics. J. Chem. Phys. 130(214102), 1–8 (2009)
Velázquez, M.E., Gama Goicochea, A., Gonzalez Melchor, M., Neria, M., Alejandre, J.: Finite Size effects in dissipative particle dynamics simulations. J. Chem. Phys. 124, 084104 (2006)
Warren, P.B.: Vapor liquid coexistence in many body Dissipative Particle Dynamics. Phys. Rev. E 68, 066702 (2003)
Fischer, M.E., Widom, B.: Decay of Correlations in Linear Systems. J. Chem. Phys. 50, 3756–3772 (1969)
Gama Goicochea, A., Mayoral, E., Klapp, J., Pastorino, C.: Nanotribology of biopolymer brushes in aqueous solution using dissipative particle dynamics simulations: an application to PEG covered liposomes in a theta solvent. Soft Matter 10, 166 (2014)
Makosco, C.: Rheology principles, measurements and applications. VCH J. Phys. Chem. Lett. 7, 1836–1844 (1994)
Derjaguin, B.V., Churaev, N.V.: In Fluid International Phenomena. Wiley, New York (1986)
Frenkel, D., Simt, B.: Understanding Molecular Simulation. Academic Press, UK (2016)
Gama Goicochea, A.: Adsorption and Disjoining Pressure Isotherms of Confined Polymers using Dissipative Particle Dynamics. Langmuir 23, 11656–11663 (2007)
Balderas Altamirano, M.A., Gama Goicochea, A.: Comparison of mesoscopic solvation pressure at constant density and constant chemical potential. Polymer 52, 3846 (2011)
McQuarrie DA, Statistical Mechanics (Harper & Row, New York)
Xiao, C., Rowlison, J.S.: The solvation pressure in a system of fixed density. Mol. Phys. 73, 937 (1991)
Israelachvilli, J.N.: Molecular and Surfaces Forces. Academic Press, Netherlands (2011)
Gama Goicochea, A., Balderas Altamirano, M.A., Hernández, J.D., Pérez, E.: The role of the dissipative and random forces in the calculation of the pressure of simple fluids with dissipative particle dynamics. Comput. Phys. Commun. 188, 76–81 (2015)
Goldstein, H.: Classical Mechanics. Addison Wesley, Nueva York (1980)
Acknowledgments
MABA thanks PRODEP DSA/103.5/15/3894 and CA – Ingeniería de Procesos Químicos y Ambientales. MABA and AGG thank the Centro Nacional de Supercomputo (IPICYT) and the High Performance Computation Area of the Universidad de Sonora, for allocation of computer time; J Limón (IF UASLP) is acknowledged for technical support. AGG would like to thank JD Hernández Velázquez, J. Klapp, E. Mayoral and C. Pastorino for important discussions.
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Balderas Altamirano, M.Á., Pérez, E., Gama Goicochea, A. (2017). On Finite Size Effects, Ensemble Choice and Force Influence in Dissipative Particle Dynamics Simulations. In: Barrios Hernández, C., Gitler, I., Klapp, J. (eds) High Performance Computing. CARLA 2016. Communications in Computer and Information Science, vol 697. Springer, Cham. https://doi.org/10.1007/978-3-319-57972-6_23
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