Dissipative particle dynamic simulations

Figure 7.5. Representative results from dissipative particle dynamics simulations studying nonionic diblock surfactant adsorption onto oil-water interfaces [34], (a) A water film between two layers of oil, showing that the surfactant molecules have preferentially migrated to the interfaces and oriented themselves such that their hydrophilic portions are pointed towards the water layer while their hydrophobic portions are pointed towards the oil layers. See the insert showing the colored figures for a better view, (b) Final interfacial tension as a function of the bulk concentration of surfactant, (c) Evolution of the interfacial tension as a function of time (as represented by the simulation steps), for two different concentrations (5% and 15%) by volume of the surfactant. Dr. Brace Eichinger, from Accelrys, Inc., kindly provided this figure. Copyright (2001) Taylor Francis for Figure 7.5(c).

Density and solubility parameter as a function of chain length for (a) polyethylene oxide (PEO) and (b) polyvinyl chloride (PVC). (From Luo, Z. L., and Jiang, J. W. 2010. Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/ poly(vinyl chloride) blends. Polymer 51 291-299.)... 

Besold, G., Vattulainen, I., Karttunen, M., Poison, J.M. Towards better integrators for dissipative particle dynamics simulations. Phys. Rev. E 62(6), R7611 (2000). doi 10.1103/ PhysRevE.62.R7611... 

However, the dissipative particle dynamics simulation technique trys to avoid the major drawback of the classical MD method which often provides far more detail of the small-scale fluctuational motion of atoms than is necessary for an understanding of many physical processes of surfactants. With DPD, the mesoscopic length and time regimes in complex fluids are accessible... 

Vattulainen I, Karttunen M, Resold G, Poison JM (2002) Integration schemes for dissipative particle dynamics simulations from softly interacting systems towards hybrid models. J Chem Phys 116 3967-3979... 

Symenoidis V, Kamiadakis GE, Caswell B (2005) Dissipative particle dynamics simulations of polymer chains scaling laws and shearing response compared to DNA experiments. Phys Rev Lett 95 076001... 

Duong-Hong D, Wang J-S, Liu G, Chen Y, Han J, Hadjiconstantinou N (2008) Dissipative particle dynamics simulations of electroosmotic flow in nano-fluidic devices. Microfluid Nanofluid 4(3) 219-225... 

Irfachsyad, D., Tildesley, D., Malfreyt, P. Dissipative particle dynamics simulation of grafted polymer brushes under shear. Phys. Chem. Chem. Phys. 4, 3008-3015 (2002). doi 10.1039/ B110738k... 

Soto-Figueroa C, del Rosario Rodriguez-Hidalgo M, Vicente L Dissipative particle dynamics simulation of the miceHization-demicellization process and micellar shuttle of a diblock copolymer in a biphasic system (water/ionic-liquid). Soft Matter 8 1871-1877, 2012. 

Tang Yuan-hui, He Yan-dong, and Wang Xiao-lin. Investigation on the membrane formation process of polymer-diluent system via thermally induced phase separation accompanied with mass transfer across the interface Dissipative particle dynamics simulation and its experimental verification. J. Membr. Sci. 474 (2015) 196—206. 

Groot, R. D. 2003. Electrostatic interactions in dissipative particle dynamics—Simulation of polyelectrolytes and anionic surfactants. 118, 11265. 

Shillcock, J. C., Lipowsky, R. (2002). Equilibrium structure and lateral stress distribution of amphiphilic bilayers from dissipative particle dynamics simulations. Journal of Chemical Physics, 117, 5048. 

Dissipative Particle Dynamic Simulations of Nanoparticle-Cell Membrane Interactions J35... 

Gao, L, Shillcock, J. and lipowsky, R. (2007) Improved dissipative particle dynamics simulations of Upid bilayers. Journal of Chemical Physics, 126,015101. 

Ortiz, V., Nielsen, S.O., Discher, D.E., Klein, M.L, Lipowsky, R., Shillcock, J. (2005) Dissipative particle dynamics simulations of polymersomes. Journal of Physical Chemistry B, 109,17708-14. 

Ortiz V, Nielsen SO, Discher DE, Klein ML, Lipowsky R, ShUl-cock J. Dissipative particle dynamics simulations of polymer-somes. J Phys Chem B 2005 109 17708. 

Li XJ, Guo JY, Liu Y, Liang HJ. Microphase separation of diblock copolymer poly(styrene-b-isoprene) A dissipative particle dynamics simulation study. J Chem Phys 2009 130 074908. 

Petrus P, Lisal M, Brennan JK. Self-assembly of symmetric diblock copolymers in planar slits with and without nanopat-tems Insight from dissipative particle dynamics simulations. Langmuir 2010 26 3695. 

Li XJ, Deng MG, Liu Y, Liang HJ. Dissipative particle dynamics simulations of toroidal structure formations of amphiphilic triblock copolymers. J Phys Chem B 2008 112 14762. 

Guerrault, X., Rousseau, B., and Faiago, J. (2004) Dissipative particle dynamics simulations of polymer melts. I. Building potential of mean force for polyethylene and cis-polybutadiene. J. Chem. Phys., 121, 6538-6546,... 

Laradji M, Hore MJA. Nanospheres in phase-separating multicomponent fluids a three-dimensional dissipative particle dynamics simulation. J Chem Phys 2004 121 10641-8. 

In the literature various publications report that dissipative particle dynamics simulations are performed to systematically explore how the phase separated structures (core-shell or Janus) of a series of polymer blends in solution can be affected by the hydrophobicity and compatibihty difference among blended polymers and the solvent. 

J. W. van de Meent, A. Morozov, E. Somfai, E. Sultan and W. van Saarloos. Coherent structures in dissipative particle dynamics simulations of the transition to turbulence in compressible shear flows. Phys. Rev. E 78 (1), 2008, 015701. 

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