Sing Research Group

Theory and Computational Polymer Physics

Peer-Reviewed Publications:

  1. Lin, T.-W.; Sing, C.E. “Effect of Penetrant-Polymer Interactions and Shape on the Motion of Molecular Penetrants in Dense Polymer Networks” J. Chem. Phys. 2024. In Press.
  2. Walker, D.W.; Sing, C.E. “Effect of Hydrodynamic Interactions and Flow on Charge Transport in Redox-Active Polymer Solutions.” J. Phys. Chem. B. 2024. 128, 1796-1811. Link.
  3. Jeon, S.; Kamble, Y.L.; Kang, H.; Shi, J.; Wade, M.A.; Patel, B.B.; Pan, T.; Rogers, S.A.; Sing, C.E.; Guironnet, D.; Diao, Y. “Direct-Ink-Write Crosslinkable Bottlebrush Block Polymers for On-the-fly Control of Structural Color.” Proc. Natl. Acad. Sci. USA, 2024. 121, e2313617121. Link.
  4. Dutta, S.; Sing, C.E. “Brownian Dynamics Simulations of Bottlebrush Polymers in Dilute Solution Under Simple Shear and Uniaxial Extensional Flows.” J. Chem. Phys. 2024. 160, 044901. Link.
  5. Jeong, H.; Gu, J.; Mwasame, P.; Patankar, K.; Yu, D.; Sing, C.E. “Modeling the competition between phase separation and polymerization under explicit polydispersity.” Soft Matter 2024. 20, 681-692. Link.
  6. Sing, C.E.; Qin, J. “Bridging Field Theory and Ion Pairing in the Modeling of Polyelectrolytes and Complex Coacervation.” Macromolecules 2023. 56, 5941-5963. Link.
  7. Lin, T.-W.; Mei, B.; Schweizer, K.; Sing, C.E. “Simulation Study of the Effects of Polymer Network Dynamics and Mesh Confinement on the Diffusion and Structural Relaxation of Penetrants.” J. Chem. Phys. 2023. 159, 014904. Link.
  8. Choi, S.; Knoerdel, A.R.; Sing, C.E.; Keating, C.D. “Effect of Polypeptide Complex Coacervate Microenvironment on Protonation of a Guest Molecule.” J. Phys. Chem. B. 2023. 127, 5978-5991. Link.
  9. Madinya, J.J.; Tjo, H.; Meng, X.Z.; Ramírez-Marrero, I.; Sing, C.E.; Perry, S.L. “Surface Charge Density and Steric Repulsion in Polyelectrolyte-Surfactant Coacervation.” Macromolecules. 2023. 56, 3973-3988. Link.
  10. Mei, B.; Lin, T.-W.; Sing, C.E.; Schweizer, K.S. “Self-Consistent Hopping Theory of Activated Relaxation and Diffusion of Dilute Penetrants in Dense Crosslinked Networks.” J. Chem. Phys. 2023. 158, 184901. Link.
  11. Mei, B.; Lin, T.-W.; Sheridan, G.; Evans, C.M.; Sing, C.E.; Schweizer, K.S. “How Segmental Dynamics and Mesh Confinement Determine the Selective Diffusivity of Molecules in Crosslinked Dense Polymer Networks.” ACS Cent. Sci. 2023. 9, 508-518. Link.
  12. Blocher McTigue, W.C.; Sing, C.E. “Competing Time Scales in Surface-Driven Solution Depolymerization” Macromolecules 2022. 55, 8998-9010. Link.
  13. Mei, B.; Lin, T.-W.; Sheridan, G.; Evans, C.M.; Sing, C.E.; Schweizer, K.S. “Structural Relaxation and Vitrification in Dense Crosslinked Polymer Networks: Simulation, Theory and Experiment” Macromolecules 2022. 55, 4159-4173. Link.
  14. Madinya, J.J.; Sing, C.E. “Hybrid Field Theory and Particle Simulation Model of Polyelectrolyte-Surfactant Coacervation.” Macromolecules 2022. 55, 2358. Link.
  15. Patel, B.; Pan, T.; Chang, Y.; Walsh, D.; Kwok, J.; Park, K.S.; Patel, K.; Guironnet, D.; Sing, C.E.; Diao, Y. “Concentration-Driven Self-Assembly of PS-b-PLA Bottlebrush Diblock Copolymers in Solution.” ACS Poly. Au. 2022. 2, 232-244. Link.
  16. Pan, T.; Dutta, S.; Kamble, Y.; Patel, B.; Wade, M.; Rogers, S.A.; Diao, Y.; Guironnet, D.S.; Sing, C.E. “Materials Design of Highly-Branched Bottlebrush Polymers at the Intersection of Modeling, Synthesis, Processing, and Characterization” Chem. Mater. 2022. 34, 1990. Link.
  17. Pan, T.; Dutta, S.; Sing, C.E. “Interaction Potentials for Coarse-Grained Models of Bottlebrush Polymers.” J. Chem. Phys. 2022. J. Chem. Phys. 2022. 156, 014903. Link.
  18. Knoerdel, A.R.; Blocher McTigue W.C.; Sing, C.E. “Transfer Matrix Model of pH Effects in Polymeric Complex Coacervation.” J. Phys. Chem. Part B. 2021. 125, 8965-8980. Link.
  19. Young, C.E.; Zhou, Y.; Schroeder, C.M.; Sing, C.E. “Dynamics and Rheology of Ring-Linear Semidilute Solutions in Extensional Flow: Modeling and Molecular Simulations.” J. Rheology. 2021. 65, 757-777. Link.
  20. Zhou, Y.; Young, C.E.; Lee, M.; Banik, S.; Kong, D.; McKenna, G.B.; Robertson-Anderson, R.; Sing, C.E.; Schroeder, C.M. “Dynamics and Rheology of Ring-Linear Semidilute Solutions in Extensional Flow: Single Molecules Experiments.” J. Rheology. 2021. 65, 729-744. Link.
  21. Pan, T., Patel, B., Walsh, D.J., Dutta, S., Guironnet, D., Diao, Y., Sing, C.E. “Implicit Side-Chain Model and Experimental Characterization of Bottlebrush Block Copolymer Solution Assembly.” Macromolecules. 2021. 54, 3620-3633. Link.
  22. Patel, S.F., Young, C.D., Sing, C.E., Schroeder, C.M. “Non-monotonic Dependence of Comb Polymer Relaxation on Branch Density in Semidilute Solutions of Linear Polymers.” Phys. Rev. Fluids. 2020. 5, 121301. Link.
  23. Bello, L., Sing, C.E. “Mechanisms of Diffusive Charge Transport in Redox-Active Polymer Solutions.” Macromolecules. 2020. 53, 7658-7671. Link.
  24. Liu, Y., Santa Chalarca, C., Carmean, R., Olson, R., Madinya, J., Sumerlin, B., Sing, C.E., Emrick, T., Perry, S.L. “Effect of Polymer Chemistry on the Linear Viscoelasticity of Complex Coacervates.” Macromolecules. 2020. 53, 7851-7864. Link.
  25. Dutta, S., Sing, C.E. “Two Stretching Regimes in the Elasticity of Bottlebrush Polymers” Macromolecules. 2020. 53, 6946-6955. Link.
  26. Sing, C.E., Perry, S.L. “Recent Progress in the Science of Complex Coacervation” Soft Matter. 2020. 16, 2885-2914. Link.
  27. 55. Perry, S.L., Sing, C.E. “100th Anniversary of Macromolecular Science Viewpoint: Opportunities in the Physics of Sequence-Defined Polymers.” ACS Macro Lett. 2020. 9, 216-225. Link.
  28. Sing, C.E. “Micro- to Macro-Phase Separation Transition in Sequence-Defined Coacervates.” J. Chem. Phys. 2020. 152, 024902. Link.
  29. Madinya, J.J., Chang, L.-W., Perry, S.L., Sing, C.E. “Sequence-dependent self-coacervation in high charge-density polyampholytes.” Mol. Syst. Des. Eng. 2020. Online. DOI: 10.1039/C9ME00074G. Link.
  30. Dahlke, K., Sing, C.E. “Influence of Nucleoid Associated Proteins on DNA Supercoiling.” J. Phys. Chem. B. 2019. 123, 10152-10162. Link.
  31. Young, C.D., Sing, C.E. “Simulation of semidilute polymer solutions in planar extensional flow via conformationally averaged Brownian noise.” J. Chem. Phys. 2019. 151, 124907. Link.
  32. Dahlke, K., Zhou, J., Sing, C.E., Banigan, E. “Force-dependent facilitated dissociation can generate protein-DNA catch bonds.” Biophys. J. 2019. 117, 1085-1100. Link.
  33. Kim, A., Zhou, S., Yao, L., Ni, S., Luo, B. Sing, C.E., Chen, Q. “Tip-Patched Nanoprisms from Formation of Ligand Islands.” J. Am. Chem. Soc.  2019. 141, 11796-11800. Link.
  34. Ong, G.M.C., Sing, C.E. “Mapping the Phase Behavior of Coacervate-Driven Self-Assembly in Diblock Copolyelectrolytes.” Soft Matter 2019. 15, 5116-5127. Link.
  35. Walsh, D.J., Dutta, S., Sing, C.E., Guironnet, S. “Engineering of Molecular Geometry in Bottlebrush Polymers.” Macromolecules 2019. 52, 4847-4857.Link.
  36. Dutta, S., Pan, T., Sing, C.E. “Bridging Simulation Length Scales of Bottlebrush Polymers Using a Wormlike Cylinder Model” Macromolecules 2019. 52, 4858-4874.Link.
  37. Young, C.D., Qian, J., Marvin, M.D., Sing, C.E. “Ring Polymer Dynamics and Tumbling-Stretch Transitions in Planar Mixed Flows” Phys. Rev. E. 2019. 99, 062502. Link.
  38. Lytle, T.K., Chang, L.-W., Markiewicz, N., Perry, S.L., Sing, C.E. “Designing Electrostatic Interactions via Polyelectrolyte Monomer Sequence” ACS Central Science 2019. 5, 709-718. Link.
  39. Dutta, S., Wade, M.A., Walsh, D.J., Guironnet, D., Rogers, S.A., Sing, C.E. “Dilute Solution Structure of Bottlebrush Polymers” Soft Matter 2019. 15, 2928-2941. Link.
  40. Young, C.D., Marvin, M.D., Sing, C.E. “Conformationally averaged iterative Brownian dynamics simulations of semidilute polymer solutions” J. Chem. Phys. 2018. 149. 174904. Link.
  41. Lytle, T.K., Salazar, A., Sing, C.E. “Interfacial Properties of Polymeric Complex Coacervates from Simulation and Theory” J. Chem. Phys. 2018. 149. 163315. Link.
  42. Dahlke, K., Sing, C.E. “Force-Extension Behavior of DNA in the presence of DNA-Bending Nucleoid Associated Proteins” J. Chem. Phys. 2018. 148. 084902. Link.
  43. Lytle, T.K., Sing, C.E. “Tuning Interaction Entropy in Complex Coacervation Using Polymer Stiffness, Architecture, and Salt Valency.” Mol. Syst. Des. Eng. 2018. Online. Special Issue: Emerging Investigators. Link.
  44. Chang, L.W., Lytle, T.K., Radhakrishna, M., Madinya, J.J., Velez, J., Sing, C.E., Perry, S.L. “Sequence and Entropy-Based Control of Complex Coacervates.” Nat. Commun. 2017. 8. 1273. Link.
  45. Lytle, T.K., Sing, C.E. “Transfer Matrix Theory of Polymer Complex Coacervation.” Soft Matter. 2017. 13, 7001-7012. Link.
  46. Johnston, B.M., Johnston, C.W., Letteri, R.A., Lytle, T.K., Sing, C.E., Emrick, T., Perry, S.L. “The Effect of Comb Architecture on Complex Coacervation.” Org. Biomol. Chem. 2017. 15, 7630-7642.
  47. Miao, L., Young, C.D., Sing, C.E. “An Iterative Method for Hydrodynamic Interactions in Brownian Dynamics Simulations of Polymer Dynamics.” J. Chem. Phys. 2017. 147 024904Link.
  48. Radhakrishna, M., Basu, K., Shamsi, R., Perry, S.L., Sing, C.E. “Molecular Connectivity and Correlation Effects on Polymer Coacervation.” Macromolecules. 2017 50 3030-3037. Link.
  49. Dahlke, K., Sing, C.E. “Facilitated dissociation kinetics of dimeric nucleoid-associated proteins are described by a universal curve.” Biophys. J. 2017  112 543–551. Link.
  50. Lytle, T.K., Radhakrishna, M., Sing, C.E. “High Charge Density Coacervate Assembly via Hybrid Monte Carlo-Single Chain in Mean Field Theory.” Macromolecules 2016 10.1021/acs.macromol.6b02159. Link.
  51. Smith, C., Lee, J., Seo, Y., Clay, N., Park, J., Shkumatov, A., Ernenwein, D., Lai, H.-H., Misra, S., Sing, C.E., Andrade, B., Zimmerman, S., Kong, H. “Worm-like Superparamagnetic Nanoparticle Clusters for Enhanced Adhesion and Magnetic Resonance Relaxivity.” ACS Appl. Mat. Interf. 2016 Accepted.
  52. Sing, C.E. “Development of the Modern Theory of Polymeric Complex Coacervation.” Adv. Coll. Interface Sci. 2016 DOI:10.1016/j.cis.2016.04.004.
  53. Hsiao, K.W.; Schroeder, C.M.; Sing, C.E. “Ring Polymer Dynamics are Governed by a Coupling Between  Architecture and Hydrodynamic Interactions.” Macromolecules 2016 10.1021/acs.macromol.5b02357. Link.
  54. Radhakrishna, M.; Sing, C.E. “Charge Correlations for Precise, Coulombically-Driven Self Assembly.” Macromol. Chem. Phys. 2016 217 126-136. Link. Special Issue: Young Talents in Polymer Science.
  55. Perry, S.L.; Sing, C.E. “PRISM-based Theory of Complex Coacervation: Excluded Volume versus Chain Correlation.” Macromolecules 2015 48 5040-5053. Link.
  56. Giuntoli, R.D.; Linzer, N.B.; Banigan, E.J.; Sing, C.E.; Olvera de la Cruz, M.; Graham, J.S.; Johnson, R.C.; Marko, J.F. “DNA-segment-facilitated dissociation of Fis and NHP6A from DNA detected via single-molecule mechanical response.” J. Mol. Bio. 2015 19 3123–3136. Link.
  57. Mai, D.J.; Marciel, A.B.; Sing, C.E.; Schroeder, C.M. “Topology-Controlled Relaxation Dynamics of Single Branched Polymers.” ACS Macro Lett. 2015 4 446-452. Link.
  58. Sing, C.E.; Zwanikken, J.W.; Olvera de la Cruz, M.; “Theory of Melt Polyelectrolyte Blends and Block Copolymers: Phase Behavior, Surface Tension, and Microphase Periodicity.” J. Chem. Phys. 2015 14 2034902. Link.
  59. Sing, C.E.; Olvera de la Cruz, M.; “Polyelectrolyte Blends and Non-Trivial Behavior in Effective Flory-Huggins Parameters.” ACS Macro Lett. 2014 3 698-702. Link.
  60. Sing, C.E.; Zwanikken, J.W.; Olvera de la Cruz, M.; “Electrostatic control of block copolymer morphology.” Nat. Mater. 2014 13 694-698. Link.  Cover Article. Featured in Physics Today.
  61. Sing, C.E.; Olvera de la Cruz, M.; Marko, J.F. “Multiple-binding-site mechanism explains concentration-dependent unbinding rates of DNA-binding proteins.” Nuc. Acids Res. 2014 42 (6) 3783-3791. Link.
  62. Sing, C.E.; Zwanikken, J.W.; Olvera de la Cruz, M.; “Ion Correlation-Induced Phase Separation in Polyelectrolyte Blends.” ACS Macro Lett. 2013 2 1042-1046. Link.
  63. Sing, C.E.; Zwanikken, J.W.; Olvera de la Cruz, M.; “Interfacial behavior in polyelectrolyte blends: Hybrid liquid-state integral equation and self-consistent field theory study.” Phys. Rev. Lett. 2013 111 168303. Link.
  64. Sing, C.E.; Selvidge, J.G.; Alexander-Katz, A.; “Von Willebrand Adhesion to Surfaces at High Shear Rates is Controlled by Long-Lived Bonds.” Biophys. J. 2013 105(6) 1475-1481. Link.
  65. Sing, C.E.; Zwanikken, J.W.; Olvera de la Cruz, M.; “Effect of Ion-Ion Correlations on Polyelectrolyte Gel Collapse and Reentrant Swelling.” Macromolecules 2013 46(12) 5053-5065. Link.
  66. Sing, C.E.; Alexander-Katz, A.; “Designed Molecular Mechanics Using Self-associating Polymer Components” Soft Matter 2012 8 11871-11879. Link.
  67. Sing, C.E.; Alexander-Katz, A.; “Force Spectroscopy of Self-Associating Homopolymers” Macromolecules 2012 45(16) 6704-6718. Link.
  68. Sing, C.E.; Alexander-Katz, A.; “Giant non-monotonic stretching response of a self-associating polymer in shear flow” Phys. Rev. Lett. 2011 107, 198302. Link.
  69. Sing, C.E.; Alexander-Katz, A.; “Equilibrium Structure and Dynamics of Self-Associating Single Polymers” Macromolecules 2011 44(17), 6962-6971. Link.
  70. Sing, C.E.; Alexander-Katz, A.; “Non-monotonic lift forces on stretched polymers near surfaces.” EPL 2011 95, 48001. Link.
  71. Einert, T.A.; Sing, C.E.; Alexander-Katz, A.; Netz, R.R.; “Internal Friction of Homo-polymeric Systems Studied by Diffusion and Non-equilibrium Unfolding of Globules.” Eur. Phys. J. E. 2011 34, 130. Link.
  72. Sing, C.E.; Einert, T.A.; Netz, R.R.; Alexander-Katz, A.; “Probing Structural Transitions in Polymer Globules by Force.” Phys. Rev. E 2011 83(4), 040801(R). Link.
  73. Sing, C.E.; Alexander-Katz, A.; “Collapsed polymer behavior in combinations of shear and elongational flow fields.” J. Chem. Phys. 2011 135, 014902. Link.
  74. Sing, C.E.; Alexander-Katz, A.; “Theory of tethered polymers in shear flow: the strong stretching limit.”Macromolecules 2011 44(22), 9020-9028. Link.
  75. Moran, S.E.; Sing, C.E.; Alexander-Katz, A.; “Self-Assembled Micro-Walkers” Proc. of the 2nd Eur. Conf. on Microfluidics. 2010.
  76. Van Lehn, R.C.; Sing, C.E.; Chen, H.; Alexander-Katz, A.; “Multidimensional targeting: using physical and chemical forces in unison.” Curr. Pharm. Biotechno. 2010 11, 320-332.
  77. Sing, C.E.; Alexander-Katz, A.; “Globule-stretch transitions of collapsed polymers in elongational flow fields.” Macromolecules 2010 43(7), 3532-3541. Link.
  78. Sing, C.E.; Alexander-Katz, A.; “Elongational flow induces the unfolding of von Willebrand Factor at physiological flow rates.” Biophys. J.  2010 98(9), L35-L37. Link.
  79. Sing, C.E.; Schmid, L.; Schneider, M.; Franke, T.; Alexander-Katz, A.; “Self-assembled colloidal walkers: from single chain motion to controlled surface-induced flows.” Proc. Natl. Acad. Sci. U.S.A. 2010 107(2), 535-540.  Featured on the MIT Homepage, as well as numerous media outlets
  80. Sing, C.E.; Kunzelman, J.; Weder, C.; “Time-temperature indicators for high temperature applications.” J. Mat. Chem. 2009, 19(1), 104-110. Link.
  81. Crenshaw, B.; Kunzelman, J.; Sing, C.E.; Ander, C.; Weder, C.; “Threshold Temperature Sensors with Tunable Properties.” Macromol. Chem. Phys. 2007, 208, 572-580. Link.

Book Chapter

  1. Sing, C.E. and Alexander-Katz, A.; “Microwalkers” Artificial Cilia 2013, eds. J. den Toonder and P. Onck. Ch. 9.