Influence of pore morphology on the diffusion of water in triblock copolymer membranes

Aryal, Dipak; Howard, Michael P.; Samanta, Rituparna; Antoine, Segolene; Segalman, Rachel; Truskett, Thomas M.; Ganesan, Venkat

doi:10.1063/1.5128119

Title: Influence of pore morphology on the diffusion of water in triblock copolymer membranes

Journal Article · 07 January 2020 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5128119 · OSTI ID:1767719

Aryal, Dipak ^[1];

^[2];

^[2]; Antoine, Segolene ^[3];

^[3];

^[2];

^[2]

Univ. of Texas, Austin, TX (United States); OSTI
Univ. of Texas, Austin, TX (United States)
Univ. of California, Santa Barbara, CA (United States)

Understanding the transport properties of water in self-assembled block copolymer morphologies is important for furthering the use of such materials as water-purifying membranes. In this study, we used coarse-grained dissipative particle dynamics simulations to clarify the influence of pore morphology on the self-diffusion of water in linear-triblock-copolymer membranes. We considered representative lamellar, cylindrical, and gyroid morphologies and present results for both the global and local diffusivities of water in the pores. Our results suggest that the diffusivity of water in the confined, polymer-coated pores differs from that in the unconfined bulk. Explicitly, in confinement, the mobility of water is reduced by the hydrodynamic friction arising from the hydrophilic blocks coating the pore walls. Overall, we demonstrate that in lamella and cylindrical morphologies, the latter effects can be rendered as a universal function of the pore size relative to the brush height of the hydrophilic blocks.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Materials for Water and Energy Systems (M-WET); Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: Robert A. Welch Foundation; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019272

OSTI ID:: 1767719

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 152; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (44)

Morphological Behavior of Polystyrene -block- Polylactide/Polystyrene -block- Poly(ethylene oxide) Blends Mao, Huiming; Hillmyer, Marc A. Macromolecular Chemistry and Physics, Vol. 209, Issue 16 https://doi.org/10.1002/macp.200800087	journal	August 2008
Morphology and Conformation Analysis of Self-Assembled Triblock Copolymer Melts Abu-Sharkh, Basel; AlSunaidi, Abdullah Macromolecular Theory and Simulations, Vol. 15, Issue 6 https://doi.org/10.1002/mats.200600014	journal	July 2006
Homopolymer and small‐molecule tracer diffusion in a gyroid matrix Milhaupt, Jodi M.; Lodge, Timothy P. Journal of Polymer Science Part B: Polymer Physics, Vol. 39, Issue 8 https://doi.org/10.1002/polb.1059.abs	journal	April 2001
Predicting the solution morphology of a sulfonated pentablock copolymer in binary solvent mixtures Griffin, Philip J.; Salmon, Grace B.; Ford, Jamie Journal of Polymer Science Part B: Polymer Physics, Vol. 54, Issue 2 https://doi.org/10.1002/polb.23914	journal	September 2015
Noncontinuum effects on the mobility of nanoparticles in unentangled polymer solutions Pryamitsyn, Victor; Ganesan, Venkat Journal of Polymer Science Part B: Polymer Physics, Vol. 54, Issue 21 https://doi.org/10.1002/polb.24138	journal	August 2016
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Molecular simulation and experimental studies of the miscibility of polylactic acid/polyethylene glycol blends Takhulee, Adisak; Takahashi, Yoshiaki; Vao-soongnern, Visit Journal of Polymer Research, Vol. 24, Issue 1 https://doi.org/10.1007/s10965-016-1174-3	journal	December 2016
Structure–property relationship in sulfonated pentablock copolymers Choi, Jae-Hong; Willis, Carl L.; Winey, Karen I. Journal of Membrane Science, Vol. 394-395 https://doi.org/10.1016/j.memsci.2011.12.036	journal	March 2012
Effect of block copolymer morphology on crystallization and water transport Oparaji, Onyekachi; Minelli, Matteo; Zhu, Chenhui Polymer, Vol. 120 https://doi.org/10.1016/j.polymer.2017.05.055	journal	June 2017
Motion of a sphere near planar confining boundaries in a Brinkman medium Feng, J.; Ganatos, P.; Weinbaum, S. Journal of Fluid Mechanics, Vol. 375 https://doi.org/10.1017/s002211209800278x	journal	November 1998
Modeling Proton Dissociation and Transfer Using Dissipative Particle Dynamics Simulation Lee, Ming-Tsung; Vishnyakov, Aleksey; Neimark, Alexander V. Journal of Chemical Theory and Computation, Vol. 11, Issue 9 https://doi.org/10.1021/acs.jctc.5b00467	journal	August 2015
Parametrization of Chain Molecules in Dissipative Particle Dynamics Lee, Ming-Tsung; Mao, Runfang; Vishnyakov, Aleksey The Journal of Physical Chemistry B, Vol. 120, Issue 22 https://doi.org/10.1021/acs.jpcb.6b00031	journal	May 2016
Effect of Lithium-Ion Concentration on Morphology and Ion Transport in Single-Ion-Conducting Block Copolymer Electrolytes Rojas, Adriana A.; Inceoglu, Sebnem; Mackay, Nikolaus G. Macromolecules, Vol. 48, Issue 18 https://doi.org/10.1021/acs.macromol.5b01193	journal	September 2015
Relationship between Ion Dissociation, Melt Morphology, and Electrochemical Performance of Lithium and Magnesium Single-Ion Conducting Block Copolymers Thelen, Jacob L.; Inceoglu, Sebnem; Venkatesan, Naveen R. Macromolecules, Vol. 49, Issue 23 https://doi.org/10.1021/acs.macromol.6b01886	journal	November 2016
Multiscale Simulations of Lamellar PS–PEO Block Copolymers Doped with LiPF ₆ Ions Sethuraman, Vaidyanathan; Mogurampelly, Santosh; Ganesan, Venkat Macromolecules, Vol. 50, Issue 11 https://doi.org/10.1021/acs.macromol.7b00125	journal	May 2017
Coupling of Nanoparticle Dynamics to Polymer Center-of-Mass Motion in Semidilute Polymer Solutions Chen, Renjie; Poling-Skutvik, Ryan; Nikoubashman, Arash Macromolecules, Vol. 51, Issue 5 https://doi.org/10.1021/acs.macromol.7b02441	journal	February 2018
Engineering Scale Simulation of Nonequilibrium Network Phases for Battery Electrolytes Schneider, Ludwig Y.; Müller, Marcus Macromolecules, Vol. 52, Issue 5 https://doi.org/10.1021/acs.macromol.8b02703	journal	February 2019
Diffusion in Lamellae, Cylinders, and Double Gyroid Block Copolymer Nanostructures Shen, Kuan-Hsuan; Brown, Jonathan R.; Hall, Lisa M. ACS Macro Letters, Vol. 7, Issue 9 https://doi.org/10.1021/acsmacrolett.8b00506	journal	August 2018
Comparing the Energy Content of Batteries, Fuels, and Materials Balsara, Nitash P.; Newman, John Journal of Chemical Education, Vol. 90, Issue 4 https://doi.org/10.1021/ed3004066	journal	March 2013
Mesoporous Polystyrene Monoliths Zalusky, Andrew S.; Olayo-Valles, Roberto; Taylor, Charles J. Journal of the American Chemical Society, Vol. 123, Issue 7, p. 1519-1520 https://doi.org/10.1021/ja003936g	journal	February 2001
Calculations of Critical Micelle Concentration by Dissipative Particle Dynamics Simulations: The Role of Chain Rigidity Lee, Ming-Tsung; Vishnyakov, Aleksey; Neimark, Alexander V. The Journal of Physical Chemistry B, Vol. 117, Issue 35 https://doi.org/10.1021/jp4042028	journal	July 2013
Hydrodynamic penetration into parabolic brushes Milner, S. T. Macromolecules, Vol. 24, Issue 12 https://doi.org/10.1021/ma00012a036	journal	June 1991
Bidisperse Mixed Brushes: Synthesis and Study of Segregation in Selective Solvent Minko, Sergiy; Luzinov, Igor; Luchnikov, Valeriy Macromolecules, Vol. 36, Issue 19 https://doi.org/10.1021/ma034160h	journal	September 2003
SCFT Study of Nonfrustrated ABC Triblock Copolymer Melts Tyler, Christopher A.; Qin, Jian; Bates, Frank S. Macromolecules, Vol. 40, Issue 13 https://doi.org/10.1021/ma062778w	journal	June 2007
Mobility of Nonsticky Nanoparticles in Polymer Liquids Cai, Li-Heng; Panyukov, Sergey; Rubinstein, Michael Macromolecules, Vol. 44, Issue 19 https://doi.org/10.1021/ma201583q	journal	October 2011
Coarse-Grained Description of a Brush−Melt Interface in Equilibrium and under Flow Pastorino, C.; Binder, K.; Müller, M. Macromolecules, Vol. 42, Issue 1 https://doi.org/10.1021/ma8015757	journal	January 2009
Block Copolymer Self-Diffusion in the Gyroid and Cylinder Morphologies Hamersky, Mark W.; Hillmyer, Marc A.; Tirrell, Matthew Macromolecules, Vol. 31, Issue 16 https://doi.org/10.1021/ma971476e	journal	August 1998
Ion transport mechanisms in lamellar phases of salt-doped PS–PEO block copolymer electrolytes Sethuraman, Vaidyanathan; Mogurampelly, Santosh; Ganesan, Venkat Soft Matter, Vol. 13, Issue 42 https://doi.org/10.1039/c7sm01345k	journal	January 2017
Influence of polymer flexibility on nanoparticle dynamics in semidilute solutions Chen, Renjie; Poling-Skutvik, Ryan; Howard, Michael P. Soft Matter, Vol. 15, Issue 6 https://doi.org/10.1039/c8sm01834k	journal	January 2019
Correlation between morphology and anisotropic transport properties of diblock copolymers melts Alshammasi, Mohammed Suliman; Escobedo, Fernando A. Soft Matter, Vol. 15, Issue 5 https://doi.org/10.1039/c8sm02095g	journal	January 2019
Bead–bead interaction parameters in dissipative particle dynamics: Relation to bead-size, solubility parameter, and surface tension Maiti, Amitesh; McGrother, Simon The Journal of Chemical Physics, Vol. 120, Issue 3 https://doi.org/10.1063/1.1630294	journal	January 2004
Noncontinuum effects in nanoparticle dynamics in polymers Ganesan, Venkat; Pryamitsyn, Victor; Surve, Megha The Journal of Chemical Physics, Vol. 124, Issue 22 https://doi.org/10.1063/1.2209241	journal	June 2006
Polymer brushes in solvents of variable quality: Molecular dynamics simulations using explicit solvent Dimitrov, D. I.; Milchev, A.; Binder, K. The Journal of Chemical Physics, Vol. 127, Issue 8 https://doi.org/10.1063/1.2768525	journal	August 2007
Anomalous nanoparticle diffusion in polymer solutions and melts: A mode-coupling theory study Egorov, S. A. The Journal of Chemical Physics, Vol. 134, Issue 8 https://doi.org/10.1063/1.3556749	journal	February 2011
Dissipative particle dynamics: Bridging the gap between atomistic and mesoscopic simulation Groot, Robert D.; Warren, Patrick B. The Journal of Chemical Physics, Vol. 107, Issue 11 https://doi.org/10.1063/1.474784	journal	September 1997
Dynamic simulation of diblock copolymer microphase separation Groot, Robert D.; Madden, Timothy J. The Journal of Chemical Physics, Vol. 108, Issue 20 https://doi.org/10.1063/1.476300	journal	May 1998
On the comparisons between dissipative particle dynamics simulations and self-consistent field calculations of diblock copolymer microphase separation Sandhu, Paramvir; Zong, Jing; Yang, Delian The Journal of Chemical Physics, Vol. 138, Issue 19 https://doi.org/10.1063/1.4804608	journal	May 2013
Impact of cross-linking of polymers on transport of salt and water in polyelectrolyte membranes: A mesoscopic simulation study Aryal, Dipak; Ganesan, Venkat The Journal of Chemical Physics, Vol. 149, Issue 22 https://doi.org/10.1063/1.5057708	journal	December 2018
Block Copolymers—Designer Soft Materials Bates, Frank S.; Fredrickson, Glenn H. Physics Today, Vol. 52, Issue 2 https://doi.org/10.1063/1.882522	journal	February 1999
Diffusion in nanoporous materials made from block copolymers Cooney, D. T.; Hillmyer, M. A.; Cussler, E. L. Crystallography Reviews, Vol. 12, Issue 1 https://doi.org/10.1080/08893110600688980	journal	January 2006
Dynamics of Probe Diffusion in Rod Solutions Pryamitsyn, Victor; Ganesan, Venkat Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/physrevlett.100.128302	journal	March 2008
Block Copolymer Thermodynamics: Theory and Experiment Bates, Frank S.; Fredrickson, Glenn H. Annual Review of Physical Chemistry, Vol. 41, Issue 1 https://doi.org/10.1146/annurev.pc.41.100190.002521	journal	October 1990
Simulating Microscopic Hydrodynamic Phenomena with Dissipative Particle Dynamics Hoogerbrugge, P. J.; Koelman, J. M. V. A. Europhysics Letters (EPL), Vol. 19, Issue 3 https://doi.org/10.1209/0295-5075/19/3/001	journal	June 1992
Mobility of Nonsticky Nanoparticles in Polymer Liquids Sergey, Panyukov,; Michael, Rubinstein,; Li-Heng, Cai, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/9d2w-ss96	text	January 2011

Similar Records

Multiscale modeling of solute diffusion in triblock copolymer membranes

Journal Article · 2023 · Journal of Chemical Physics · OSTI ID:2377428

Cooper, Anthony J.; Howard, Michael P.; Kadulkar, Sanket; +5 more

Impact of morphological orientation in determining mechanical properties in triblock copolymer systems

Journal Article · 1996 · Chemistry of Materials · OSTI ID:526043

Honeker, C C; Thomas, E L

Inducing Order from Disordered Copolymers: On Demand Generation of Triblock Morphologies Including Networks

Journal Article · 2015 · Macromolecules · OSTI ID:1047902

Tureau, Maëva S.; Kuan, Wei-Fan; Rong, Lixia; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
catalysis (heterogeneous)
charge transport
computer simulation
diffusion
hydrodynamical interactions
lamellar phase
materials and chemistry by design
membrane technology
membranes
mesoscale science
mesostructured materials
polymers
separations
synthesis (novel materials)
synthesis (predictive)
synthesis (self-assembly)
transport properties
water

Title: Influence of pore morphology on the diffusion of water in triblock copolymer membranes

Citation Formats

References (44)

Similar Records

Related Subjects