Hall group publications and associated scripts/repositories

2021

• Quantifying the Effects of Monomer Segment Distributions on Ion Transport in Tapered Block Polymer Electrolytes Ketkar P.M., Shen, K.-H.; Fan M.; Hall, L.M.; Epps, T.H., III, Macromolecules 2021, 54, 7590−7602 (scripts, repository: lammps_bornsolv)

• The Influence of Spacer Composition on Thermomechanical Properties, Crystallinity, and Morphology in Ionene Segmented Copolymers
  Liesen, N.; Wang, M.; Taghavimehr, M.; Lee, J.S.; Montazami, R.; Hall, L.M.; Green, M.D., Soft Matter 2021, 17, 5508−5523 (scripts)

2020

• Effects of Ion Size and Dielectric Constant on Ion Transport and Transference Number in Polymer Electrolytes
  Shen, K.-H.; Hall, L.M., Macromolecules 2020, 53, 10086−10096 (repositories: lammps_bornsolv, pppmd/ion_dynamics)

• Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration
  Shen, K.-H.; Hall, L.M., Macromolecules 2020, 53, 3655–3668 (scripts, repositories: lammps_bornsolv, pppmd/ion_dynamics)

2019

• Role of Solvation on Diffusion of Ions in Diblock Copolymers: Understanding the Molecular Weight Effect Through Modeling
  Seo, Y.; Shen, K.-H.; Brown, J.R.; Hall, L.M., Journal of the American Chemical Society 2019, 141, 18455-18466 (scripts, repositories: lammps_bornsolv, pppmd/ion_dynamics)

• Uniaxial Deformation and Crazing in Glassy Polymer-Grafted Nanoparticle Ultrathin Films Ethier, J.G.; Drummy, L. F.; Vaia, R. A.; Hall, L.M., ACS Nano 2019, 13, 12816-12829 (scripts)

2018

• Structure and Entanglement Network of Model Polymer-Grafted Nanoparticle Monolayers
  Ethier, J.G.; Hall, L.M., Macromolecules 2018, 51, 9878–9889 (scripts)

• Diffusion in Lamellae, Cylinders, and Double Gyroid Block Copolymer Nanostructures
  Shen, K.-H.; Brown, J.R.; Hall, L.M., ACS Macro Letters 2018, 7, 1092–1098 (scripts, repository: constrained-random-walk)

• Impact of Ion Content and Electric Field on Mechanical Properties of Coarse-Grained Ionomers
  Sampath, J.; Hall, L.M., The Journal of Chemical Physics 2018, 149, 163313 (scripts)

• Influence of A Nanoparticle on the Structure and Dynamics of Model Ionomer Melts
  Sampath, J.; Hall, L.M., Soft Matter 2018, 14, 4621–4632 (scripts)

• Ion Correlation Effects in Salt-Doped Block Copolymers
  Brown, J.R.; Seo, Y.; Hall, L.M., Physical Review Letters 2018, 120, 127801 (scripts)

• Effect of Neutralization on the Structure and Dynamics of Model Ionomer Melts
  Sampath, J.; Hall, L.M., Macromolecules 2018, 51, 626–637 (scripts)

• Modeling Individual and Pairs of Adsorbed Polymer-Grafted Nanoparticles: Structure and Entanglements
  Ethier, J.G.; Hall, L.M., Soft Matter 2018, 14, 643-652 (scripts)

2017

• Impact of Ionic Aggregate Structure on Ionomer Mechanical Properties from Coarse-Grained Molecular Dynamics Simulations
  Sampath, J.; Hall, L.M., The Journal of Chemical Physics 2017, 147, 134901 (scripts)

• Domain Spacing and Composition Profile Behavior in Salt-Doped Cyclic vs Linear Block Polymer Thin Films: A Joint Experimental and Simulation Study
  Gartner, T.E., III; Kubo, T.; Seo, Y.; Tansky, M.; Hall, L.M.; Sumerlin, B.S.; Epps, T.H., III, Macromolecules 2017, 50, 7169-7176 (scripts)

• Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations
  Brown, J.R.; Seo, Y.; Sides, S.W.; Hall, L.M., Macromolecules 2017, 50, 5619-5626 (scripts)

• Intradomain Textures in Block Copolymers: Multizone Alignment and Biaxiality
  Prasad, I.; Seo, Y.; Hall, L.M.; Grason, G.M., Physical Review Letters 2017, 118, 247801 (scripts)

• Diffusion of Selective Penetrants in Interfacially Modified Block Copolymers from Molecular Dynamics Simulations
  Seo, Y.; Brown, J.R.; Hall, L.M., ACS Macro Letters 2017, 6, 375-380 (scripts)

2016

• Effect of Sequence Dispersity on Morphology of Tapered Diblock Copolymers from Molecular Dynamics Simulations
  Levine, W.G.; Seo, Y.; Brown, J.R.; Hall, L.M., The Journal of Chemical Physics 2016, 145, 234907 (scripts)

• Fluids Density Functional Theory and Initializing Molecular Dynamics Simulations of Block Copolymers
  Brown, J.R.; Seo, Y.; Maula, T.A.D.; Hall, L.M., The Journal of Chemical Physics 2016, 144, 124904 (scripts)

2015

• Effect of Tapering on Morphology and Interfacial Behavior of Diblock Copolymers from Molecular Dynamics Simulations
  Seo, Y.; Brown, J.R.; Hall, L.M., Macromolecules 2015, 48, 4974-4982 (scripts)