We critically review dissipative particle dynamics (DPD) as a mesoscopic simulation method. We have established useful parameter ranges for simulations, and have made a link between these parameters and -parameters in Flory-Huggins-type models. This is possible because the equation of state of the DPD fluid is essentially quadratic in density. This link opens the way to do large scale simulations, effectively describing millions of atoms, by firstly performing simulations of molecular fragments retaining all atomistic details to derive -parameters, then secondly using these results as input to a DPD simulation to study the formation of micelles, networks, mesophases and so forth. As an example application, we have calculated the interfacial tension between homopolymer melts as a function of and and have found a universal scaling collapse when is plotted against for . We also discuss the use of DPD to simulate the dynamics of mesoscopic systems, and indicate a possible problem with the timescale separation between particle diffusion and momentum diffusion (viscosity).
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15 September 1997
Research Article|
September 15 1997
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation
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JCP 90 for 90 Anniversary Collection
Robert D. Groot;
Robert D. Groot
Unilever Research Port Sunlight Laboratory, Quarry Road East, Bebington, Wirral, L63 3JW, United Kingdom
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Patrick B. Warren
Patrick B. Warren
Unilever Research Port Sunlight Laboratory, Quarry Road East, Bebington, Wirral, L63 3JW, United Kingdom
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J. Chem. Phys. 107, 4423–4435 (1997)
Article history
Received:
March 27 1997
Accepted:
June 16 1997
Citation
Robert D. Groot, Patrick B. Warren; Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation. J. Chem. Phys. 15 September 1997; 107 (11): 4423–4435. https://doi.org/10.1063/1.474784
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