Fluids density functional theory and initializing molecular dynamics simulations of block copolymers

Brown, Jonathan R.; Seo, Youngmi; Maula, Tiara Ann D.; Hall, Lisa M.

doi:10.1063/1.4943982

Title: Fluids density functional theory and initializing molecular dynamics simulations of block copolymers

Journal Article · Thu Mar 24 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4943982· OSTI ID:1468778

Brown, Jonathan R. ^[1]; Seo, Youngmi ^[1]; Maula, Tiara Ann D. ^[1]; Hall, Lisa M. ^[1]

The Ohio State Univ., Columbus, OH (United States). William G. Lowrie Dept. of Chemical and Biomolecular Engineering

Classical, fluids density functional theory (fDFT), which can predict the equilibrium density profiles of polymeric systems, and coarse-grained molecular dynamics (MD) simulations, which are often used to show both structure and dynamics of soft materials, can be implemented using very similar bead-based polymer models. We aim to use fDFT and MD in tandem to examine the same system from these two points of view and take advantage of the different features of each methodology. Additionally, the density profiles resulting from fDFT calculations can be used to initialize the MD simulations in a close to equilibrated structure, speeding up the simulations. Here in this paper, we show how this method can be applied to study microphase separated states of both typical diblock and tapered diblock copolymers in which there is a region with a gradient in composition placed between the pure blocks. Both methods, applied at constant pressure, predict a decrease in total density as segregation strength or the length of the tapered region is increased. The predictions for the density profiles from fDFT and MD are similar across materials with a wide range of interfacial widths.

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Research Organization:: The Ohio State Univ., Columbus, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014209; 1454343

OSTI ID:: 1468778

Alternate ID(s):: OSTI ID: 1243353

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 12; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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References (96)

Density functional theory for copolymers confined in a nanoslit Ye, Zhencheng; Chen, Houyang; Liu, Honglai The Journal of Chemical Physics, Vol. 126, Issue 13 https://doi.org/10.1063/1.2713378	journal	April 2007
Identification of an intermediate-segregation regime in a diblock copolymer system Papadakis, C. M.; Almdal, K.; Mortensen, K. Europhysics Letters (EPL), Vol. 36, Issue 4 https://doi.org/10.1209/epl/i1996-00224-x	journal	November 1996
Adsorption of Copolymers in a Selective Nanoslit: A Hybrid Density Functional Theory Chen, Houyang; Cai, Jun; Ye, Zhencheng The Journal of Physical Chemistry B, Vol. 112, Issue 32 https://doi.org/10.1021/jp802633p	journal	August 2008
Modeling the Adsorption of Rheology Modifiers onto Latex Particles Using Coarse-Grained Molecular Dynamics (CG-MD) and Self-Consistent Field Theory (SCFT) Ginzburg, Valeriy V.; Van Dyk, Antony Keith; Chatterjee, Tirtha Macromolecules, Vol. 48, Issue 21 https://doi.org/10.1021/acs.macromol.5b02080	journal	October 2015
Universality of Block Copolymer Melts Glaser, Jens; Medapuram, Pavani; Beardsley, Thomas M. Physical Review Letters, Vol. 113, Issue 6 https://doi.org/10.1103/PhysRevLett.113.068302	journal	August 2014
Solvent response of mixed polymer brushes Gong, Kai; Chapman, Walter G. The Journal of Chemical Physics, Vol. 135, Issue 21 https://doi.org/10.1063/1.3657830	journal	December 2011
Structure and Properties of Tapered Block Polymers of Styrene and Isoprene Tsukahara, Yasuhisa; Nakamura, Norikazu; Hashimoto, Takeji Polymer Journal, Vol. 12, Issue 7 https://doi.org/10.1295/polymj.12.455	journal	July 1980
High-order sampling schemes for path integrals and Gaussian chain simulations of polymers Müser, Martin H.; Müller, Marcus The Journal of Chemical Physics, Vol. 142, Issue 17 https://doi.org/10.1063/1.4919311	journal	May 2015
Modeling polymer-induced interactions between two grafted surfaces: Comparison between interfacial statistical associating fluid theory and self-consistent field theory Jain, Shekhar; Ginzburg, Valeriy V.; Jog, Prasanna The Journal of Chemical Physics, Vol. 131, Issue 4 https://doi.org/10.1063/1.3177009	journal	July 2009
Two- and three-body interactions among nanoparticles in a polymer melt Frischknecht, Amalie L.; Yethiraj, Arun The Journal of Chemical Physics, Vol. 134, Issue 17 https://doi.org/10.1063/1.3585979	journal	May 2011
Monte Carlo density functional theory of nonuniform polymer melts Yethiraj, Arun; Woodward, Clifford E. The Journal of Chemical Physics, Vol. 102, Issue 13 https://doi.org/10.1063/1.469279	journal	April 1995
Density functional theory for inhomogeneous polymer systems. II. Application to block copolymer thin films Frischknecht, Amalie L.; Curro, John G.; Douglas Frink, Laura J. The Journal of Chemical Physics, Vol. 117, Issue 22 https://doi.org/10.1063/1.1518686	journal	December 2002
Density functional theory for inhomogeneous polymer systems. I. Numerical methods Frischknecht, Amalie L.; Weinhold, Jeffrey D.; Salinger, Andrew G. The Journal of Chemical Physics, Vol. 117, Issue 22 https://doi.org/10.1063/1.1518685	journal	December 2002
Integrating PRISM theory and Monte Carlo simulation to study polymer-functionalised particles and polymer nanocomposites Jayaraman, Arthi; Nair, Nitish Molecular Simulation, Vol. 38, Issue 8-9 https://doi.org/10.1080/08927022.2012.683528	journal	July 2012
Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing Rosenfeld, Yaakov Physical Review Letters, Vol. 63, Issue 9 https://doi.org/10.1103/PhysRevLett.63.980	journal	August 1989
Lamellar ordering in symmetric diblock copolymers Sones, R. A.; Terentjev, E. M.; Petschek, R. G. Macromolecules, Vol. 26, Issue 13 https://doi.org/10.1021/ma00065a017	journal	June 1993
An i SAFT Density Functional Theory for Associating Polyatomic Molecules Bymaster, Adam; Chapman, Walter G. The Journal of Physical Chemistry B, Vol. 114, Issue 38 https://doi.org/10.1021/jp102677m	journal	September 2010
Surface-induced phase transitions in ultrathin films of block copolymers Cao, Dapeng; Wu, Jianzhong The Journal of Chemical Physics, Vol. 122, Issue 19 https://doi.org/10.1063/1.1897692	journal	May 2005
Phase behavior of polymer/nanoparticle blends near a substrate McGarrity, E. S.; Frischknecht, A. L.; Mackay, M. E. The Journal of Chemical Physics, Vol. 128, Issue 15 https://doi.org/10.1063/1.2899329	journal	April 2008
What is the entanglement length in a polymer melt? Pütz, M.; Kremer, K.; Grest, G. S. Europhysics Letters (EPL), Vol. 49, Issue 6 https://doi.org/10.1209/epl/i2000-00212-8	journal	March 2000
Density functional theory of lamellar ordering in diblock copolymers Melenkevitz, J.; Muthukumar, M. Macromolecules, Vol. 24, Issue 14 https://doi.org/10.1021/ma00014a038	journal	July 1991
Density functional theory of nonuniform polyatomic systems. I. General formulation Chandler, David; McCoy, John D.; Singer, Sherwin J. The Journal of Chemical Physics, Vol. 85, Issue 10 https://doi.org/10.1063/1.451510	journal	November 1986
A hybrid method for predicting the microstructure of polymers with complex architecture: Combination of single-chain simulation with density functional theory Cao, Dapeng; Jiang, Tao; Wu, Jianzhong The Journal of Chemical Physics, Vol. 124, Issue 16 https://doi.org/10.1063/1.2186323	journal	April 2006
Predicting the Mesophases of Copolymer-Nanoparticle Composites Thompson, Russell B.; Ginzburg, Valeriy V.; Matsen, Mark W. Science, Vol. 292, Issue 5526, p. 2469-2472 https://doi.org/10.1126/science.1060585	journal	June 2001
Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation Kremer, Kurt; Grest, Gary S. The Journal of Chemical Physics, Vol. 92, Issue 8 https://doi.org/10.1063/1.458541	journal	April 1990
Dispersion of Polymer-Grafted Nanorods in Homopolymer Films: Theory and Experiment Frischknecht, Amalie L.; Hore, Michael J. A.; Ford, Jamie Macromolecules, Vol. 46, Issue 7 https://doi.org/10.1021/ma302461h	journal	March 2013
Density functional theory of molecular structure for thin diblock copolymer films on chemically heterogeneous surfaces Nath, Shyamal K.; Nealey, Paul F.; de Pablo, Juan J. The Journal of Chemical Physics, Vol. 110, Issue 15 https://doi.org/10.1063/1.478651	journal	April 1999
Effect of confinement on the ordering of symmetric diblock copolymers: application of interfacial statistical associating fluid theory Jain, Shekhar; Chapman, Walter G. Molecular Physics, Vol. 107, Issue 1 https://doi.org/10.1080/00268970802676040	journal	January 2009
Equilibration of long chain polymer melts in computer simulations Auhl, Rolf; Everaers, Ralf; Grest, Gary S. The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1628670	journal	December 2003
Density functional theory of simple polymers in a slit pore. I. Theory and efficient algorithm Hooper, Justin B.; McCoy, John D.; Curro, John G. The Journal of Chemical Physics, Vol. 112, Issue 6 https://doi.org/10.1063/1.480884	journal	February 2000
Predicting the self-assembled morphology and mechanical properties of mixtures of diblocks and rod-like nanoparticles Shou, Zhenyu; Buxton, Gavin A.; Balazs, Anna C. Composite Interfaces, Vol. 10, Issue 4-5 https://doi.org/10.1163/156855403771953632	journal	January 2003
Application of Density Functional Theory To Study the Double Layer of an Electrolyte with an Explicit Dimer Model for the Solvent Henderson, Douglas; Jiang, De-en; Jin, Zhehui The Journal of Physical Chemistry B, Vol. 116, Issue 36 https://doi.org/10.1021/jp305400z	journal	August 2012
Binary fluid with attractions near a planar wall Padmanabhan, Venkat; Frischknecht, Amalie L.; Mackay, Michael E. Physical Review E, Vol. 82, Issue 2 https://doi.org/10.1103/PhysRevE.82.021507	journal	August 2010
Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels Lee, Jonathan W.; Nilson, Robert H.; Templeton, Jeremy A. Journal of Chemical Theory and Computation, Vol. 8, Issue 6 https://doi.org/10.1021/ct3001156	journal	May 2012
Predicting Chiral Nanostructures, Lattices and Superlattices in Complex Multicomponent Nanoparticle Self-Assembly Hur, Kahyun; Hennig, Richard G.; Escobedo, Fernando A. Nano Letters, Vol. 12, Issue 6 https://doi.org/10.1021/nl301209c	journal	May 2012
Microstructure of inhomogeneous polyatomic mixtures from a density functional formalism for atomic mixtures Tripathi, Sandeep; Chapman, Walter G. The Journal of Chemical Physics, Vol. 122, Issue 9 https://doi.org/10.1063/1.1853371	journal	March 2005
Towards a microscopic theory of wetting by ionic solutions. I. Surface properties of the semi-primitive model Oleksy, Anna; Hansen, Jean-Pierre Molecular Physics, Vol. 104, Issue 18 https://doi.org/10.1080/00268970600864491	journal	September 2006
The interfacial thickness of symmetric diblock copolymers: Theory and experiment McCoy, John D.; Nath, Shyamal K.; Curro, John G. The Journal of Chemical Physics, Vol. 108, Issue 7 https://doi.org/10.1063/1.475696	journal	February 1998
Interfacial Manipulations: Controlling Nanoscale Assembly in Bulk, Thin Film, and Solution Block Copolymer Systems Mastroianni, Sarah E.; Epps, Thomas H. Langmuir, Vol. 29, Issue 12 https://doi.org/10.1021/la304800t	journal	February 2013
Polymer chain generation for coarse-grained models using radical-like polymerization Perez, Michel; Lame, Olivier; Leonforte, Fabien The Journal of Chemical Physics, Vol. 128, Issue 23 https://doi.org/10.1063/1.2936839	journal	June 2008
Manipulating ordering transitions in interfacially modified block copolymers Singh, Nripen; Tureau, Maëva S.; Epps, III, Thomas H. Soft Matter, Vol. 5, Issue 23 https://doi.org/10.1039/b908739g	journal	January 2009
Controlling Micellar Properties of Styrene/Isoprene Copolymers by Altering the Monomer Arrangement along the Chain Hodrokoukes, P.; Pispas, S.; Hadjichristidis, N. Macromolecules, Vol. 35, Issue 3 https://doi.org/10.1021/ma011331e	journal	January 2002
Revisited Block Copolymer/Nanoparticle Composites: Extension of Interfacial Statistical Associating Fluid Theory Feng, Zhengzheng; Chapman, Walter G. Macromolecules, Vol. 45, Issue 16 https://doi.org/10.1021/ma300197q	journal	July 2012
Blockiness and Sequence Polydispersity Effects on the Phase Behavior and Interfacial Properties of Gradient Copolymers Ganesan, Venkat; Kumar, N. Arun; Pryamitsyn, Victor Macromolecules, Vol. 45, Issue 15 https://doi.org/10.1021/ma301136y	journal	July 2012
Efficient continuum model for simulating polymer blends and copolymers Grest, Gary S.; Lacasse, Martin‐D.; Kremer, Kurt The Journal of Chemical Physics, Vol. 105, Issue 23 https://doi.org/10.1063/1.472978	journal	December 1996
Microphase Separation in Normal and Inverse Tapered Block Copolymers of Polystyrene and Polyisoprene. 1. Phase State Hodrokoukes, P.; Floudas, G.; Pispas, S. Macromolecules, Vol. 34, Issue 3 https://doi.org/10.1021/ma001479i	journal	January 2001
Controlling Macroscopic Properties by Tailoring Nanoscopic Interfaces in Tapered Copolymers Sigle, Jessica L.; Clough, Andrew; Zhou, Joe Macromolecules, Vol. 48, Issue 16 https://doi.org/10.1021/acs.macromol.5b01215	journal	August 2015
Fundamental measure theory for hard-sphere mixtures: a review Roth, Roland Journal of Physics: Condensed Matter, Vol. 22, Issue 6 https://doi.org/10.1088/0953-8984/22/6/063102	journal	January 2010
Numerical Solutions of the Complex Langevin Equations in Polymer Field Theory Lennon, Erin M.; Mohler, George O.; Ceniceros, Hector D. Multiscale Modeling & Simulation, Vol. 6, Issue 4 https://doi.org/10.1137/070689401	journal	January 2008
Recent advances in classical density functional theory for associating and polyatomic molecules Emborsky, Christopher P.; Feng, Zhengzheng; Cox, Kenneth R. Fluid Phase Equilibria, Vol. 306, Issue 1 https://doi.org/10.1016/j.fluid.2011.02.007	journal	July 2011
Comparison of random-walk density functional theory to simulation for bead-spring homopolymer melts Frischknecht, Amalie L.; Curro, John G. The Journal of Chemical Physics, Vol. 121, Issue 6 https://doi.org/10.1063/1.1768517	journal	January 2004
The standard Gaussian model for block copolymer melts Matsen, M. W. Journal of Physics: Condensed Matter, Vol. 14, Issue 2 https://doi.org/10.1088/0953-8984/14/2/201	journal	December 2001
Localization of spherical nanoparticles within lamellar AB diblock copolymer melts through self-consistent field theory Kim, Seung Ha; Cochran, Eric W. Polymer, Vol. 52, Issue 10 https://doi.org/10.1016/j.polymer.2011.03.016	journal	May 2011
Double-Gyroid Network Morphology in Tapered Diblock Copolymers Roy, Raghunath; Park, Jong Keun; Young, Wen-Shiue Macromolecules, Vol. 44, Issue 10 https://doi.org/10.1021/ma1025847	journal	May 2011
Insights into Associating Fluid Properties and Microstructure from Classical Density Functional Theory Feng, Zhengzheng; Bymaster, Adam; Emborsky, Chris Journal of Statistical Physics, Vol. 145, Issue 2 https://doi.org/10.1007/s10955-011-0263-2	journal	July 2011
Local structure of semiflexible polymer melts Honnell, Kevin G.; Curro, John G.; Schweizer, Kenneth S. Macromolecules, Vol. 23, Issue 14 https://doi.org/10.1021/ma00216a018	journal	July 1990
Modeling Microscopic Morphology and Mechanical Properties of Block Copolymer/Nanoparticle Composites Jin, Jiezhu; Wu, Jianzhong; Frischknecht, Amalie L. Macromolecules, Vol. 42, Issue 19 https://doi.org/10.1021/ma9006686	journal	October 2009
On the order-disorder transition of compressible diblock copolymer melts Zong, Jing; Wang, Qiang The Journal of Chemical Physics, Vol. 143, Issue 18 https://doi.org/10.1063/1.4934992	journal	November 2015
Using tapered interfaces to manipulate nanoscale morphologies in ion-doped block polymers Kuan, Wei-Fan; Reed, Ellen H.; Nguyen, Ngoc A. MRS Communications, Vol. 5, Issue 2 https://doi.org/10.1557/mrc.2015.19	journal	May 2015
A theoretical study for nanoparticle partitioning in the lamellae of diblock copolymers Jin, Jiezhu; Wu, Jianzhong The Journal of Chemical Physics, Vol. 128, Issue 7 https://doi.org/10.1063/1.2827470	journal	February 2008
Design and Synthesis of Network-Forming Triblock Copolymers Using Tapered Block Interfaces Kuan, Wei-Fan; Roy, Raghunath; Rong, Lixia ACS Macro Letters, Vol. 1, Issue 4 https://doi.org/10.1021/mz3000804	journal	March 2012
Simulation of the gyroid phase in off-lattice models of pure diblock copolymer melts Martínez-Veracoechea, Francisco J.; Escobedo, Fernando A. The Journal of Chemical Physics, Vol. 125, Issue 10 https://doi.org/10.1063/1.2345652	journal	September 2006
Structure and Properties of Tapered Block Polymers of Styrene and Isoprene II. Dynamic Mechanical Responses and Their Structural Interpretations Hashimoto, Takeji; Tsukahara, Yasuhisa; Kawai, Hiromichi Polymer Journal, Vol. 15, Issue 10 https://doi.org/10.1295/polymj.15.699	journal	October 1983
The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches Nath, Shyamal K.; McCoy, John D.; Curro, John G. The Journal of Chemical Physics, Vol. 106, Issue 5 https://doi.org/10.1063/1.473332	journal	February 1997
Modified interfacial statistical associating fluid theory: A perturbation density functional theory for inhomogeneous complex fluids Jain, Shekhar; Dominik, Aleksandra; Chapman, Walter G. The Journal of Chemical Physics, Vol. 127, Issue 24 https://doi.org/10.1063/1.2806932	journal	December 2007
Higher Order Classical Density Functional Theory for Branched Chains and Rings Marshall, Bennett D.; Chapman, Walter G. The Journal of Physical Chemistry B, Vol. 115, Issue 50 https://doi.org/10.1021/jp2078677	journal	December 2011
Effect of Tapering on Morphology and Interfacial Behavior of Diblock Copolymers from Molecular Dynamics Simulations Seo, Youngmi; Brown, Jonathan R.; Hall, Lisa M. Macromolecules, Vol. 48, Issue 14 https://doi.org/10.1021/ma502309h	journal	July 2015
Polymer-Grafted Nanoparticles in Polymer Melts: Modeling Using the Combined SCFT–DFT Approach Ginzburg, Valeriy V. Macromolecules, Vol. 46, Issue 24 https://doi.org/10.1021/ma402210v	journal	December 2013
Density functional theory for inhomogeneous mixtures of polymeric fluids Yu, Yang-Xin; Wu, Jianzhong The Journal of Chemical Physics, Vol. 117, Issue 5 https://doi.org/10.1063/1.1491240	journal	August 2002
Efficient field-theoretic simulation of polymer solutions Villet, Michael C.; Fredrickson, Glenn H. The Journal of Chemical Physics, Vol. 141, Issue 22 https://doi.org/10.1063/1.4902886	journal	December 2014
Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory Frink, Laura J. Douglas; Frischknecht, Amalie L.; Heroux, Michael A. Journal of Chemical Theory and Computation, Vol. 8, Issue 4 https://doi.org/10.1021/ct200707b	journal	March 2012
Density-Functional Theory for Complex Fluids Wu, Jianzhong; Li, Zhidong Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.58.032806.104650	journal	May 2007
Dynamics of polymers: A mean-field theory Fredrickson, Glenn H.; Orland, Henri The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4865911	journal	February 2014
Density functional theory and Monte Carlo simulation of mixtures of hard sphere chains confined in a slit Cai, Jun; Liu, Honglai; Hu, Ying Fluid Phase Equilibria, Vol. 194-197 https://doi.org/10.1016/S0378-3812(01)00684-7	journal	March 2002
Thermodynamic Behavior of Particle/Diblock Copolymer Mixtures: Simulation and Theory Huh, June; Ginzburg, Valeriy V.; Balazs, Anna C. Macromolecules, Vol. 33, Issue 21 https://doi.org/10.1021/ma000708y	journal	October 2000
A multichain polymer slip-spring model with fluctuating number of entanglements for linear and nonlinear rheology Ramírez-Hernández, Abelardo; Peters, Brandon L.; Andreev, Marat The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4936878	journal	December 2015
Structure of Polyelectrolyte Solutions at a Charged Surface Patra, Chandra N.; Chang, Rakwoo; Yethiraj, Arun The Journal of Physical Chemistry B, Vol. 108, Issue 26 https://doi.org/10.1021/jp0373200	journal	July 2004
Coarse-graining in simulations of multicomponent polymer systems Sethuraman, Vaidyanathan; Nguyen, Bryan H.; Ganesan, Venkat The Journal of Chemical Physics, Vol. 141, Issue 24 https://doi.org/10.1063/1.4904390	journal	December 2014
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
Microstructure of Block Copolymers near Selective Surfaces: Theoretical Predictions and Configurational-Bias Monte Carlo Simulation Cao, Dapeng; Wu, Jianzhong Macromolecules, Vol. 38, Issue 3 https://doi.org/10.1021/ma048394s	journal	February 2005
Field-Theoretic Simulation of Block Copolymers at Experimentally Relevant Molecular Weights Vorselaars, Bart; Stasiak, Pawel; Matsen, Mark W. Macromolecules, Vol. 48, Issue 24 https://doi.org/10.1021/acs.macromol.5b02286	journal	November 2015
Density Functional Theory for Polyelectrolytes near Oppositely Charged Surfaces Li, Zhidong; Wu, Jianzhong Physical Review Letters, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevLett.96.048302	journal	February 2006
Density functional theory for chemical engineering: From capillarity to soft materials Wu, Jianzhong AIChE Journal, Vol. 52, Issue 3 https://doi.org/10.1002/aic.10713	journal	January 2006
Ion Correlation-Induced Phase Separation in Polyelectrolyte Blends Sing, Charles E.; Zwanikken, Jos W.; Olvera de la Cruz, Monica ACS Macro Letters, Vol. 2, Issue 11 https://doi.org/10.1021/mz400511r	journal	November 2013
Positioning Janus Nanoparticles in Block Copolymer Scaffolds Kim, Jaeup U.; Matsen, Mark W. Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.078303	journal	February 2009
Forces between nanorods with end-adsorbed chains in a homopolymer melt Frischknecht, Amalie L. The Journal of Chemical Physics, Vol. 128, Issue 22 https://doi.org/10.1063/1.2929831	journal	June 2008
Field theoretic simulations of polymer nanocomposites Koski, Jason; Chao, Huikuan; Riggleman, Robert A. The Journal of Chemical Physics, Vol. 139, Issue 24 https://doi.org/10.1063/1.4853755	journal	December 2013
Surface-induced phase behavior of polymer/nanoparticle blends with attractions Frischknecht, Amalie L.; Padmanabhan, Venkat; Mackay, Michael E. The Journal of Chemical Physics, Vol. 136, Issue 16 https://doi.org/10.1063/1.4705308	journal	April 2012
Self-Assembly of Rod-Shaped Particles in Diblock-Copolymer Templates Tang, Qi-yun; Ma, Yu-qiang The Journal of Physical Chemistry B, Vol. 113, Issue 30 https://doi.org/10.1021/jp901170x	journal	July 2009
Wetting and drying scenarios of ionic solutions Oleksy, Anna; Hansen, Jean-Pierre Molecular Physics, Vol. 109, Issue 7-10 https://doi.org/10.1080/00268976.2011.554903	journal	March 2011
Entanglements in Lamellar Phases of Diblock Copolymers Sethuraman, Vaidyanathan; Kipp, Dylan; Ganesan, Venkat Macromolecules, Vol. 48, Issue 17 https://doi.org/10.1021/acs.macromol.5b01241	journal	August 2015
A comparison between integral equation theory and molecular dynamics simulations of dense, flexible polymer liquids Curro, John G.; Schweizer, Kenneth S.; Grest, Gary S. The Journal of Chemical Physics, Vol. 91, Issue 2 https://doi.org/10.1063/1.457159	journal	July 1989
Microphase-separated tapered triblock copolymers Samseth, J.; Spontak, R. J.; Smith, S. D. Le Journal de Physique IV, Vol. 03, Issue C8 https://doi.org/10.1051/jp4:1993812	journal	December 1993
Density functional theory for inhomogeneous ring polymeric fluids Jiang, Jian; Xu, Xiaofei; Cao, Dapeng Physical Review E, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevE.86.041805	journal	October 2012
Phase Behavior of Tapered Diblock Copolymers from Self-Consistent Field Theory Brown, Jonathan R.; Sides, Scott W.; Hall, Lisa M. ACS Macro Letters, Vol. 2, Issue 12 https://doi.org/10.1021/mz400546h	journal	November 2013
A multi-species exchange model for fully fluctuating polymer field theory simulations Düchs, Dominik; Delaney, Kris T.; Fredrickson, Glenn H. The Journal of Chemical Physics, Vol. 141, Issue 17 https://doi.org/10.1063/1.4900574	journal	November 2014

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