Coarse-graining of chain models in dissipative particle dynamics simulations

Industrial and Engineering Chemistry Research

Volumn 50, Issue 1, 2011, Pages 69-77

  Spaeth, Justin R ^a   Dale, Todd ^a   Kevrekidis, Ioannis G ^a   Panagiotopoulos, Athanassios Z ^a  

^a Princeton University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AGGREGATION DYNAMICS; AGGREGATION PROCESS; CHAIN MODELS; COARSE GRAINING; COARSE-GRAINED; DIBLOCKS; DISSIPATIVE PARTICLE DYNAMICS SIMULATION; MASS DENSITIES; MOLECULAR VOLUME; MONOMER UNITS; MONOMERIC SOLVENTS; NUMBER OF DEGREES OF FREEDOM; POLYMER CHAINS; POLYMER PARTICLES; REFERENCE SYSTEMS; REPULSION PARAMETER; SOLVENT MOLECULES; VERTICAL SHIFT;

COMPUTER SIMULATION; DYNAMICS; PHASE DIAGRAMS; POLYMERS; SOLVENTS;

AGGLOMERATION;

EID: 78650836159     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie100337r     Document Type: Article

References (35)

1. Hoogerbrugge, P. J.; Koelman, J. Simulation microscopic hydrodynamics phenomena with dissipative particle dynamics Europhys. Lett. 1992, 19 (3) 155-160
2. Espanol, P. Hydrodynamics from dissipative particle dynamics Phys. Rev. E 1995, 52 (2) 1734-1742
3. Marsh, C. A.; Backx, G.; Ernst, M. H. Static and dynamic properties of dissipative particle dynamics Phys. Rev. E 1997, 56 (2) 1676-1691 (Pubitemid 127649686)
4. Pivkin, I. V.; Karniadakis, G. E. Coarse-graining limits in open and wall-bounded dissipative particle dynamics systems J. Chem. Phys. 2006, 124 (18) 184101
5. Symeonidis, V.; Karniadakis, G. E.; Caswell, B. Schmidt number effects in dissipative particle dynamics simulation of polymers J. Chem. Phys. 2006 125, 18) 184902
6. Kong, Y.; Manke, C. W.; Madden, W. G.; Schlijper, A. G. Simulation of a confined polymer in solution using the dissipative particle dynamics method Int. J. Thermophys. 1994, 15 (6) 1093-1101
7. Schlijper, A. G.; Hoogerbrugge, P. J.; Manke, C. W. Computer-simulation of dilute polymer-solutions with the dissipative particle dynamics method J. Rheol. 1995, 39 (3) 567-579
8. Kong, Y.; Manke, C. W.; Madden, W. G.; Schlijper, A. G. Effect of solvent quality on the conformation and relaxation of polymers via dissipative particle dynamics J. Chem. Phys. 1997, 107 (2) 592-602
9. Pan, G.; Manke, C. W. Effects of solvent quality on the dynamics of polymer solutions simulated by dissipative particle dynamics J. Rheol. 2002, 46 (5) 1221-1237
10. Symeonidis, V.; Karniadakis, G. E.; Caswell, B. Dissipative particle dynamics simulations of polymer chains: Scaling laws and shearing response compared to DNA experiments Phys. Rev. Lett. 2005, 95 (7
11. Jiang, W.; Huang, J.; Wang, Y.; Laradji, M. Hydrodynamic interaction in polymer solutions simulated with dissipative particle dynamics J. Chem. Phys. 2007, 126 (4 044901
12. Groot, R. D.; Warren, P. B. Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation J. Chem. Phys. 1997, 107 (11) 4423-4435
13. Groot, R. D.; Madden, T. J. Dynamic simulation of diblock copolymer microphase separation J. Chem. Phys. 1998, 108 (20) 8713-8724
14. Groot, R. D.; Madden, T. J.; Tildesley, D. J. On the role of hydrodynamic interactions in block copolymer microphase separation J. Chem. Phys. 1999, 110 (19) 9739-9749
15. Guerrault, X.; Rousseau, B.; Farago, J. Dissipative particle dynamics simulations of polymer melts. I. Building potential of mean force for polyethylene and cis-polybutadiene J. Chem. Phys. 2004, 121 (13) 6538-6546
16. Willemsen, S. M.; Vlugt, T. J. H.; Hoefsloot, H. C. J.; Smit, B. Combining dissipative particle dynamics and Monte Carlo techniques J. Comput. Phys. 1998, 147 (2) 507-517
17. Wijmans, C. M.; Smit, B.; Groot, R. D. Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials J. Chem. Phys. 2001, 114 (17) 7644-7654
18. Laradji, M.; Hore, M. J. A. Nanospheres in phase-separating multicomponent fluids: A three-dimensional dissipative particle dynamics simulation J. Chem. Phys. 2004, 121 (21) 10641-10647
19. Huang, C. I.; Chiou, Y. J.; Lan, Y. K. Phase behavior of an amphiphilic molecule in the presence of two solvents by dissipative particle dynamics Polymer 2007, 48 (3) 877-886
20. Groot, R. D. Mesoscopic simulation of polymer-surfactant aggregation Langmuir 2000, 16 (19) 7493-7502
21. Yamamoto, S.; Maruyama, Y.; Hyodo, S. Dissipative particle dynamics study of spontaneous vesicle formation of amphiphilic molecules J. Chem. Phys. 2002, 116 (13) 5842-5849
22. Cao, X. R.; Xu, G. Y.; Li, Y. M.; Zhang, Z. Q. Aggregation of poly(ethylene oxide)-poly(propylene oxide) block copolymers in aqueous solution: DPD simulation study J. Phys. Chem. A 2005, 109 (45) 10418-10423
23. Huang, J. H.; Wang, Y. M. Control of aggregation of nanoparticles by double-hydrophilic block copolymers: A dissipative particle dynamics study J. Phys. Chem. B 2007, 111 (27) 7735-7741
24. Sheng, Y. J.; Wang, T. Y.; Chen, W. M.; Tsao, H. K. A-B diblock copolymer micelles: Effects of soluble-block length and component compatibility J. Phys. Chem. B 2007, 111 (37) 10938-10945
25. Huang, J.; Luo, M.; Wang, Y. Dissipative particle dynamics simulation on a ternary system with nanoparticles, double-hydrophilic block copolymers, and solvent J. Phys. Chem. B 2008, 112 (22) 6735-41
26. Groot, R. D.; Rabone, K. L. Mesoscopic simulation of cell membrane damage, morphology change, and rupture by nonionic surfactants Biophys. J. 2001, 81 (2) 725-736
27. Rekvig, L.; Hafskjold, B.; Smit, B. Molecular simulations of surface forces and film rupture in oil/water/surfactant systems Langmuir 2004, 20 (26) 11583-11593
28. Kranenburg, M.; Venturoli, M.; Smit, B. Phase behavior and induced interdigitation in bilayers studied with dissipative particle dynamics J. Phys. Chem. B 2003, 107 (41) 11491-11501
29. Ortiz, V.; Nielsen, S. O.; Discher, D. E.; Klein, M. L.; Lipowsky, R.; Shillcock, J. Dissipative particle dynamics simulations of polymersomes J. Phys. Chem. B 2005, 109 (37) 17708-17714
30. Shillcock, J. C.; Lipowsky, R. Tension-induced fusion of bilayer membranes and vesicles Nat. Mater. 2005, 4 (3) 225-228
31. Fuchslin, R. M.; Fellermann, H.; Eriksson, A.; Ziock, H.-J. Coarse graining and scaling in dissipative particle dynamics J. Chem. Phys. 2009, 130 (21) 214102
32. Backer, J. A.; Lowe, C. P.; Hoefsloot, H. C. J.; Iedema, P. D. Combined length scales in dissipative particle dynamics J. Chem. Phys. 2005, 123 (11) 114905
33. Espanol, P.; Warren, P. Statistcal-mechanics of dissipative particle dyanmics Europhys. Lett. 1995, 30 (4) 191-196
34. Plimpton, S. Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 1995, 117 (1) 1-19
35. Panagiotopoulos, A. Z. Direct determination of phase coexistence properties of fluids by Monte-Carlo simulation in a new ensemble Mol. Phys. 1987, 61 (4) 813-826