Self-organization of amphiphilic block copolymers in the presence of water: A mesoscale simulation

作者: Pavel V. Komarov , Igor N. Veselov , Pavel G. Khalatur

DOI: 10.1016/J.CPLETT.2014.05.004

关键词: Dissipative particle dynamicsMembraneCopolymerMinimal surfaceTopology (chemistry)AmphiphileChemical engineeringProtonPolymer chemistryMaterials scienceSelf-organization

摘要: Abstract Using dissipative particle dynamics, we analyze the suitability of amphiphilic diblock copolymers as a material for high-performance proton conducting membranes fuel cells. It is shown that topology water channel network within hydrated block copolymer-based can be controlled by varying copolymer blocks length. In particular, our simulations predict formation bicontinuous cubic phases hydrophilic, hydrophobic blocks, and water. The interfaces between microphase-separated subphases form triply periodic minimal surfaces.

参考文章(40)
Craig K. Knox, Gregory A. Voth, Probing Selected Morphological Models of Hydrated Nafion Using Large-Scale Molecular Dynamics Simulations Journal of Physical Chemistry B. ,vol. 114, pp. 3205- 3218 ,(2010) , 10.1021/JP9112409
R. Devanathan, A. Venkatnathan, M. Dupuis, Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions Journal of Physical Chemistry B. ,vol. 111, pp. 13006- 13013 ,(2007) , 10.1021/JP0761057
Robert D. Groot, Timothy J. Madden, Dynamic simulation of diblock copolymer microphase separation Journal of Chemical Physics. ,vol. 108, pp. 8713- 8724 ,(1998) , 10.1063/1.476300
Matt K. Petersen, Gregory A. Voth, Characterization of the solvation and transport of the hydrated proton in the perfluorosulfonic acid membrane nafion. Journal of Physical Chemistry B. ,vol. 110, pp. 18594- 18600 ,(2006) , 10.1021/JP062719K
Robert D. Groot, Timothy J. Madden, Dominic J. Tildesley, On the role of hydrodynamic interactions in block copolymer microphase separation The Journal of Chemical Physics. ,vol. 110, pp. 9739- 9749 ,(1999) , 10.1063/1.478939
Junwu Liu, Nethika Suraweera, David J. Keffer, Shengting Cui, Stephen J. Paddison, On the Relationship between Polymer Electrolyte Structure and Hydrated Morphology of Perfluorosulfonic Acid Membranes Journal of Physical Chemistry C. ,vol. 114, pp. 11279- 11292 ,(2010) , 10.1021/JP911972E
Kai Sundmacher, Fuel Cell Engineering: Toward the Design of Efficient Electrochemical Power Plants Industrial & Engineering Chemistry Research. ,vol. 49, pp. 10159- 10182 ,(2010) , 10.1021/IE100902T
Irina V. Neratova, Pavel G. Khalatur, Alexei R. Khokhlov, A novel strategy for controlling the orientation of cylindrical domains in thin blend copolymer films via ‘double phase separation’ Chemical Physics Letters. ,vol. 487, pp. 297- 302 ,(2010) , 10.1016/J.CPLETT.2010.01.053
J. M. V. A Koelman, P. J Hoogerbrugge, Dynamic simulations of hard-sphere suspensions under steady shear EPL. ,vol. 21, pp. 363- 368 ,(1993) , 10.1209/0295-5075/21/3/018