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Single-molecule analysis of solvent-responsive mechanically interlocked ring polymers and the effects of nanoconfinement from coarse-grained simulations Becerra D.; Klotz, A.R.; Hall, L.M., The Journal of Chemical Physics 2024, 160, 114906--114906
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Conformational variability of intrinsically isotropic polymers with varying stiffness immersed in nematogenic solvents Becerra D.; Jois, P.R.; Hall, L.M., Polymer 2024, 295, 126774
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Impact of Molecular-level Structural Disruption on Relaxation Dynamics of Polymers with End-on and Side-on Liquid Crystal Moieties Becerra D.; Xu, Y.; Wang, X.; Hall, L.M., ACS nano 2023, 17, 24790--24801 (scripts)
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Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture Becerra D.; Jois, P.R.; Hall, L.M., The Journal of Chemical Physics 2023, 158, 224901-224901 (scripts, repository: LAMMPS fix ext_alignment)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
- 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)