Demixing by a Nematic Mean Field: Coarse-Grained Simulations of Liquid Crystalline Polymers

Ramírez-Hernández, Abelardo; Hur, Su-Mi; Armas-Pérez, Julio; Cruz, Monica; de Pablo, Juan

doi:10.3390/polym9030088

Demixing by a Nematic Mean Field: Coarse-Grained Simulations of Liquid Crystalline Polymers

Journal Article · Wed Mar 01 04:00:00 EST 2017 · Polymers

DOI:https://doi.org/10.3390/polym9030088· OSTI ID:1367200

Ramírez-Hernández, Abelardo; Hur, Su-Mi; Armas-Pérez, Julio; Cruz, Monica; de Pablo, Juan

Liquid crystalline polymers exhibit a particular richness of behaviors that stems from their rigidity and their macromolecular nature. On the one hand, the orientational interaction between liquid-crystalline motifs promotes their alignment, thereby leading to the emergence of nematic phases. On the other hand, the large number of configurations associated with polymer chains favors formation of isotropic phases, with chain stiffness becoming the factor that tips the balance. In this work, a soft coarse-grained model is introduced to explore the interplay of chain stiffness, molecular weight and orientational coupling, and their role on the isotropic-nematic transition in homopolymer melts. We also study the structure of polymer mixtures composed of stiff and flexible polymeric molecules. We consider the effects of blend composition, persistence length, molecular weight and orientational coupling strength on the melt structure at the nano-and mesoscopic levels. Conditions are found where the systems separate into two phases, one isotropic and the other nematic. We confirm the existence of non-equilibrium states that exhibit sought-after percolating nematic domains, which are of interest for applications in organic photovoltaic and electronic devices.

Research Organization:: Argonne National Laboratory (ANL)

Sponsoring Organization:: USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division; National Institute of Standards and Technology (NIST) - Center for Hierarchical Materials Design (CHiMaD); Consejo Nacional de Ciencia y Tecnologia (CONACYT)

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 1367200

Journal Information:: Polymers, Journal Name: Polymers Journal Issue: 3 Vol. 9; ISSN 2073-4360

Publisher:: MDPI

Country of Publication:: United States

Language:: English

References (39)

Rational Design of Thermally Stable, Bicontinuous Donor/Acceptor Morphologies with Conjugated Block Copolymer Additives Kipp, Dylan; Mok, Jorge; Strzalka, Joseph ACS Macro Letters, Vol. 4, Issue 9 https://doi.org/10.1021/acsmacrolett.5b00413	journal	August 2015
Using surface-induced ordering to probe the isotropic-to-nematic transition for semiflexible polymers Zhang, Wenlin; Gomez, Enrique D.; Milner, Scott T. Soft Matter, Vol. 12, Issue 28 https://doi.org/10.1039/C6SM01258B	journal	January 2016
Monte Carlo Simulation of Coarse Grain Polymeric Systems Detcheverry, François A.; Pike, Darin Q.; Nealey, Paul F. Physical Review Letters, Vol. 102, Issue 19 https://doi.org/10.1103/PhysRevLett.102.197801	journal	May 2009
Mixtures of rigid and flexible nematogenic polymers Hol/yst, Robert; Schick, M. The Journal of Chemical Physics, Vol. 96, Issue 1 https://doi.org/10.1063/1.462457	journal	January 1992
Challenges and Opportunities in the Development of Conjugated Block Copolymers for Photovoltaics Lee, Youngmin; Gomez, Enrique D. Macromolecules, Vol. 48, Issue 20 https://doi.org/10.1021/acs.macromol.5b00112	journal	September 2015
Process and Mechanism of Phase Separation in Polymer Mixtures with a Thermotropic Liquid Crystalline Copolyester as One Component Nakai, Akemi; Shiwaku, Toshio; Wang, Wei Macromolecules, Vol. 29, Issue 18 https://doi.org/10.1021/ma9512768	journal	January 1996
Directing the Self-Assembly of Block Copolymers into A Metastable Complex Network Phase via A Deep and Rapid Quench Müller, Marcus; Sun, De-Wen Physical Review Letters, Vol. 111, Issue 26 https://doi.org/10.1103/PhysRevLett.111.267801	journal	December 2013
Achieving Bicontinuous Microemulsion Like Morphologies in Organic Photovoltaics Kipp, Dylan; Wodo, Olga; Ganapathysubramanian, Baskar ACS Macro Letters, Vol. 4, Issue 2 https://doi.org/10.1021/acsmacrolett.5b00007	journal	January 2015
Self-Assembly at All Scales Whitesides, George M.; Grzybowski, Bartosz Science, Vol. 295, Issue 5564, p. 2418-2421 https://doi.org/10.1126/science.1070821	journal	March 2002
Theory of nematic backbone polymer phases and conformations Wang, X. J.; Warner, M. Journal of Physics A: Mathematical and General, Vol. 19, Issue 11 https://doi.org/10.1088/0305-4470/19/11/029	journal	August 1986
Free energy functionals for semiflexible polymer solutions and blends Liu, Andrea J.; Fredrickson, Glenn H. Macromolecules, Vol. 26, Issue 11 https://doi.org/10.1021/ma00063a028	journal	May 1993
Polymer blends containing liquid crystals: A Review Dutta, D.; Fruitwala, H.; Kohli, A. Polymer Engineering and Science, Vol. 30, Issue 17 https://doi.org/10.1002/pen.760301704	journal	September 1990
Phase Behavior of Polylactide-Based Liquid Crystalline Brushlike Block Copolymers Choo, Youngwoo; Mahajan, Lalit H.; Gopinadhan, Manesh Macromolecules, Vol. 48, Issue 22 https://doi.org/10.1021/acs.macromol.5b02009	journal	October 2015
Influence of Block Copolymer Compatibilizers on the Morphologies of Semiflexible Polymer/Solvent Blends Kipp, Dylan; Ganesan, Venkat The Journal of Physical Chemistry B, Vol. 118, Issue 16 https://doi.org/10.1021/jp501207y	journal	April 2014
Structure formation in liquid crystalline polymers Hamm, M.; Goldbeck-Wood, G.; Zvelindovsky, A. V. The Journal of Chemical Physics, Vol. 116, Issue 7 https://doi.org/10.1063/1.1436117	journal	February 2002
Phase separation kinetics of liquid crystalline polymers: Effect of orientational order Fukuda, Jun-ichi Physical Review E, Vol. 59, Issue 3 https://doi.org/10.1103/PhysRevE.59.3275	journal	March 1999
Computational Approaches for the Dynamics of Structure Formation in Self-Assembling Polymeric Materials Müller, Marcus; de Pablo, Juan J. Annual Review of Materials Research, Vol. 43, Issue 1 https://doi.org/10.1146/annurev-matsci-071312-121618	journal	July 2013
Phase Diagram of Rod–Coil Diblock Copolymer Melts Tang, Jiuzhou; Jiang, Ying; Zhang, Xinghua Macromolecules, Vol. 48, Issue 24 https://doi.org/10.1021/acs.macromol.5b02235	journal	November 2015
Thermally Controlled Morphologies in a Block Copolymer Supramolecule via Nonreversible Order–Order Transitions Bai, Peter; Kim, Myung Im; Xu, Ting Macromolecules, Vol. 46, Issue 14 https://doi.org/10.1021/ma401033w	journal	July 2013
Simulations of nematic homopolymer melts using particle-based models with interactions expressed through collective variables Daoulas, Kostas Ch; Rühle, Victor; Kremer, Kurt Journal of Physics: Condensed Matter, Vol. 24, Issue 28 https://doi.org/10.1088/0953-8984/24/28/284121	journal	June 2012
Directed self-assembly of nematic liquid crystals on chemically patterned surfaces: morphological states and transitions Li, Xiao; Armas-Perez, Julio C.; Martinez-Gonzalez, Jose A. Soft Matter, Vol. 12, Issue 41 https://doi.org/10.1039/C6SM01733A	journal	January 2016
50th Anniversary Perspective : Block Polymers—Pure Potential Bates, Christopher M.; Bates, Frank S. Macromolecules, Vol. 50, Issue 1 https://doi.org/10.1021/acs.macromol.6b02355	journal	December 2016
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Block copolymers for photovoltaics Darling, Seth B. Energy & Environmental Science, Vol. 2, Issue 12 https://doi.org/10.1039/b912086f	journal	January 2009
Nematic Ordering, Conjugation, and Density of States of Soluble Polymeric Semiconductors Gemünden, Patrick; Poelking, Carl; Kremer, Kurt Macromolecules, Vol. 46, Issue 14 https://doi.org/10.1021/ma400646a	journal	July 2013
Self-assembly of rod–coil block copolymers Pryamitsyn, Victor; Ganesan, Venkat The Journal of Chemical Physics, Vol. 120, Issue 12 https://doi.org/10.1063/1.1649729	journal	March 2004
Simulation studies of self-assembly of end-tethered nanorods in solution and role of rod aspect ratio and tether length Horsch, Mark A.; Zhang, Zhenli; Glotzer, Sharon C. The Journal of Chemical Physics, Vol. 125, Issue 18 https://doi.org/10.1063/1.2363983	journal	November 2006
Predicting Nematic Phases of Semiflexible Polymers Zhang, Wenlin; Gomez, Enrique D.; Milner, Scott T. Macromolecules, Vol. 48, Issue 5 https://doi.org/10.1021/acs.macromol.5b00013	journal	February 2015
A Landau-de Gennes theory of nematic polymers ten Bosch, A.; Maïssa, P.; Sixou, P. Journal de Physique Lettres, Vol. 44, Issue 3 https://doi.org/10.1051/jphyslet:01983004403010500	journal	January 1983
Fluctuation spectra in polymer nematics and Frank elastic constants: a coarse-grained modelling study Gemünden, Patrick; Daoulas, Kostas Ch. Soft Matter, Vol. 11, Issue 3 https://doi.org/10.1039/C4SM02075H	journal	January 2015
Compositional and Orientational Ordering in Rod−Coil Diblock Copolymer Melts Reenders, Manuel; ten Brinke, Gerrit Macromolecules, Vol. 35, Issue 8 https://doi.org/10.1021/ma011777v	journal	April 2002
Experimental evidence that short-range intermolecular aggregation is sufficient for efficient charge transport in conjugated polymers Wang, Suhao; Fabiano, Simone; Himmelberger, Scott Proceedings of the National Academy of Sciences, Vol. 112, Issue 34 https://doi.org/10.1073/pnas.1501381112	journal	August 2015
Monte Carlo simulation of athermal mesogenic chains: Pure systems, mixtures, and constrained environments Escobedo, Fernando A.; de Pablo, Juan J. The Journal of Chemical Physics, Vol. 106, Issue 23 https://doi.org/10.1063/1.473874	journal	June 1997
Exploring the origin of high optical absorption in conjugated polymers Vezie, Michelle S.; Few, Sheridan; Meager, Iain Nature Materials, Vol. 15, Issue 7 https://doi.org/10.1038/nmat4645	journal	May 2016
Order in nematic phase of semiflexible polymers Sigaud, G.; Yoon, D. Y.; Griffin, A. C. Macromolecules, Vol. 16, Issue 6 https://doi.org/10.1021/ma00240a008	journal	November 1983
Self-Assembly of Phase-Segregated Liquid Crystal Structures Kato, T. Science, Vol. 295, Issue 5564 https://doi.org/10.1126/science.1070967	journal	March 2002
Theory of inhomogeneous polymers: Fundamentals of the Gaussian random‐walk model Helfand, Eugene The Journal of Chemical Physics, Vol. 62, Issue 3 https://doi.org/10.1063/1.430517	journal	February 1975
Simulation of phase-separated structures of liquid-crystalline polymer/flexible polymer blends Yang, Shenglin; Liang, Borun Journal of Polymer Science Part B: Polymer Physics, Vol. 39, Issue 22 https://doi.org/10.1002/polb.10046	journal	January 2001
Phase Separation Kinetics of Rod/Coil Mixtures Liu, Andrea J.; Fredrickson, Glenn H. Macromolecules, Vol. 29, Issue 24 https://doi.org/10.1021/ma960796f	journal	January 1996

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