Hall Research Group

Overview and Philosophy

 

Prof. Hall and Hall group members stand outside the conference center of the APS March meeting 2022.
Hall Research Group (from left to right): Diego Becerra, Felipe Pacci Evaristo, Nick Liesen,  Prof. Lisa Hall, Mengdi Fan and Yuanhao Zhang

We typically model polymers as chains of interaction sites or beads that each represent multiple atoms. Using these simple coarse grained models allows us to focus on the underlying physics and to understand general trends that are not dependent on the specific chemical details of the system. With such an understanding, we can predict how experimentally controllable parameters could be modified to create improved materials.

For more details, please go to our Research section.

Hall_Group_Becerra

Diego Becerra

Postdoc

Hall_Group_Fan

Mengdi Fan

Ph.D.

Graduate Research Associate

Hall_Group_Felipe

Felipe Pacci Evaristo

Ph.D.

Graduate Research Associate

Hall_Group_Yuanhao

Yuanhao Zhang

Ph.D.

Graduate Research Associate

Hall_Group_Mehta

Spand Mehta

Ph.D.

Graduate Research Associate

Hall_Group_Breese

Jacob Breese

Ph.D.

Graduate Research Associate

Jan 29, 2023

Hall Group visits the National Museum of the US Air Force

Prof. Hall and Hall group members visited Air Force Museum for a field trip and had ice cream at Young's Dairy!

Hall Group at Air Force Museum
Hall Group at Young's Dairy

Nov 18, 2022

Prof. Hall and Mengdi attend AIChE Annual Meeting 2022 in Phoenix

Prof. Lisa Hall and graduate student Mengdi Fan attended AIChE Annual Meeting 2022. Their talks and poster are listed below.

Mengdi Fan:

Molecular Dynamics Simulations of Single-Ion Block Copolymers: Effect of Polymer Architecture

Using Drude Oscillators to Capture Ion Solvation in Generic Coarse-Grained Molecular Dynamics Simulations of Polymer Electrolytes

Prof. Lisa Hall: 

Coarse-Grained Modeling of Ion Transport in Salt-Doped and Single-Ion Block Copolymers


Oct 27, 2022

Pranav attend OSC SUG Conference and win first place in the flash talk competition!

Undergraduate student Pranav Jois attend the Ohio Supercomputer Cluster Statewide Users Group Conference and win the first place in the competition! Congrats Pranav! His talk is titled "Coarse-grained modeling of side-chain liquid crystal polymers: effect of the architectural properties on phase behavior".

David Hudak from the OSC hands the certificate to Pranav.

 


Oct 25, 2022

Hall Group carves jack-o'-lanterns 🎃 for Halloween!

Prof. Hall invited Hall group members to her house for pumpkin carving! See these amazing jack-o'-lanterns!

Prof. Hall and Hall group members carve pumpkins.
Jack-o-lanterns glowing on stairs.

Oct 13, 2022

Diego Becerra won the 2nd Postdoc Poster Award at the Annual Meeting of the Society of Rheology!

Congratulations to Dr. Becerra for winning the 2nd place Postdoc Poster Award at the Annual Meeting of the Society of Rheology 2022 in Chicago! His poster is titled "Polymer Rheology Predictions from First Principles using the Slip Link Model".

Diego with the certificate standing in front of posters.

September 30, 2022

Welcome new group members!

Ph.D. students Jacob Breese and Spand Mehta have joined our research group at Ohio State. We are happy to have you, Spand and Jacob. Welcome to the Hall Research Group!


September 23, 2022

Hall Group attend the Graduate Research Symposium 2022

Graduate student Mengdi Fan and Yuanhao Zhang present posters about their research at GRS.

Prof. Hall with Mandy and Yuan standing in front of their posters respectively.

August 24, 2022

Mengdi Fan and Prof. Lisa Hall publish paper on Macromolecules

Graduate student Mengdi Fan and Prof. Lisa Hall published a paper titled "Effect of Tethering Anions in Block Copolymer Electrolytes via Molecular Dynamics Simulations". The paper was published in Macromolecules and can be found here.


June 04, 2022

Four Hall group members at their respective presentations.

Hall Group attend the 52nd Midwest Theoretical Chemistry Conference at OSU

Congrats to Felipe for the honorable mention of the poster and Mengdi for winning the best poster award!

Prof. Lisa Hall and Hall group members attended 52nd Midwest Theoretical Chemistry Conference. Their talks and posters are listed below.

Diego: “A Coarse-Grained Model for Side-Chain Liquid Crystalline Linear Polymers”

Felipe: “Studying Interparticle Interactions of Polymer-Grafted Nanoparticles in Solution via Coarse-Grained Molecular Dynamics Simulations”

Mengdi: “Comparing Single-ion and Salt-doped Polymer Electrolytes via Coarse-grained Simulations”

Yuanhao: “Local Analysis of Ion Structure and Dynamics in Coarse-Grained Simulations of Block Copolymer Electrolytes with Homopolymer”


May 19, 2022

Prof. Hall has been promoted to Full Professor!

We are pleased to congratulate Dr. Lisa Hall for her well-deserved promotion to Full Professor! Congratulations to Prof. Hall!


April 14, 2022

Hall group members smile outside under a tree.

Nick Liesen successfully defends his dissertation!

Prof. Lisa Hall and Isamu Kusaka's Ph.D. student, Nick Liesen, completed his dissertation and defense on April 14th, 2022. His dissertation was titled "Nanoscale Structure and Dynamics of Entangled Polymer-Grafted Nanoparticle Assemblies and Simple Linear Ethers using Molecular Simulations". Congratulations, Dr. Liesen! Nick will join Dr. Rebecca Lindsey's group at Lawrence Livermore National Laboratory as a postdoc this summer.


April 05, 2022

Sahiti Tamirisakandala placed in the top three for Undergraduate Research Forum and successfully defends her thesis

Undergraduate student Sahiti Tamirisakandala defended her thesis on April 5th, 2022. Her thesis was titled "Molecular Dynamics of Block Copolymer Electrolytes: Effects of Tethering Anions". She also won third place in the 13th Annual Undergraduate Research Forum for Engineering and Architecture! Congratulations!


Mar 14, 2022

Prof. Hall and Hall group members stand outside the conference center of the APS March meeting 2022.

Hall Group attend APS March Meeting 2022 in Chicago

Prof. Lisa Hall and Hall group members attended APS March Meeting 2022! Their talks and posters are listed below.

Prof. Hall: "Coarse-Grained Modeling of Ion Mobility and Conductivity in Block Copolymers"

Diego: "Predicting Several Seconds of the Relaxation Dynamics of an Entangled Polymer Melt from a Few Nanoseconds of Atomistic Molecular Dynamics"

Felipe: "Modeling Pairs of Polymer-Grafted Nanoparticles (PGNs) in Solution to Determine their Phase Behavior"

Nick: "Effect of Graft Density on Structure and Entanglements of Model Polymer-Grafted Nanoparticle Monolayers"

Mengdi: "Coarse-grained Simulations of Ion Transport in Single-ion and Salt-doped Polymer Electrolytes"

Yuanhao: "Effects of Homopolymer Additives on Ion Transport and Conductivity in Model Salt-Doped Block Copolymers"


Jan 22, 2022

Welcome new group member!

Dr. Diego Becerra has joined our research group as a postdoc at Ohio State.  We are happy to have you, Diego. Welcome to the Hall Research Group!

Outreach Activities

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Our group's interactive molecular dynamics simulation, complete with a 3D monitor and a force-feedback joystick, lets people physically feel how monomers and polymers move. Because they are large molecules, polymers are harder to move than small monomers. There are also sets of beads to demonstrate this concept as well as ethanol, polyethylene glycol (PEG) of molecular weight 400 which is more viscous (as one would expect since it has a similar chemistry but is a larger molecule), and an even higher molecular weight sample of PEG. This shows that even though we can't see molecules in real life, we can guess certain properties about them by observing materials, and we can "see" them directly in simulations! 

The simulation works by connecting the LAMMPS simulation engine, the open-source visualization software VMD, and a haptic device as discussed here https://sites.google.com/site/akohlmey/software/vrpn-icms. The first version of the content of this project was produced by Josh Fouasnon, as advised by Jon Brown, for his main summer project. Further updates have been made by Lisa Hall, Jon Brown, Mitchell Wendt, Carol Oaks, and Kevin Shen.

We thank the Center for Emergent Materials (CEM) and Slider professorship for initial partial funding, and the NSF CAREER award for ongoing funding for this project! 

Listed below are some of the events our group has attended with our interactive setup! 

Publications

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LAMMPS and Python Scripts can be found here.

2021

Fan, M.; Shen, K.-H.; Hall, L.M. "Effect of Tethering Anions in Block Copolymer Electrolytes via Molecular Dynamics Simulations", Macromolecules 2022, 55, 7945-7955.

2021

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

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

Shen, K.-H.; Fan, M.; Hall, L.M. "Molecular Dynamics Simulations of Ion-Containing Polymers Using Generic Coarse-Grained Models"Macromolecules 202154, 2031–2052.

2020

Shen, K.-H.; Hall, L.M. "Effects of Ion Size and Dielectric Constant on Ion Transport and Transference Number in Polymer Electrolytes"Macromolecules 202053, 10086−10096.

Shen, K.-H.; Hall, L.M. "Ion Conductivity and Correlations in Model Salt-Doped Polymers: Effects of Interaction Strength and Concentration"Macromolecules 202053, 3655–3668.

2019

Seo, Y.; Shen, K.-H.;Brown, J.R.; Hall, L.M. "Role of solvation on diffusion of ions in diblock copolymers: understanding the molecular weight effect through modeling", Journal of the American Chemical Society 2019141, 18455-18466.

Ethier, J.G.; Drummy, L. F.; Vaia, R. A.; Hall, L.M. "Uniaxial Deformation and Crazing in Glassy Polymer-Grafted Nanoparticle Ultrathin Films", ACS  Nano 201913, 12816-12829.

Ketkar, P.M.; Shen, K.-H.; Hall, L.M.; Epps, T.H. "Charging toward improved lithium-ion polymer electrolytes: exploiting synergistic experimental and computational approaches to facilitate materials design"Molecular Systems Design & Engineering 20194, 223-238.

Trazkovich, A.J.; Wendt, M.F.; Hall, L.M. "Effect of Copolymer Sequence on Local Viscoelastic Properties near a Nanoparticle"Macromolecules 201952, 513-527.

2018

Ethier, J.G.; Hall, L.M. "Structure and Entanglement Network of Model Polymer-Grafted Nanoparticle Monolayers"Macromolecules 201851, 9878–9889.

Shen, K.-H.; Brown, J.R.; Hall, L.M. "Diffusion in Lamellae, Cylinders, and Double Gyroid Block Copolymer Nanostructures"ACS Macro Letters 20187, 1092–1098.

Sampath, J.; Hall, L.M. "Impact of ion content and electric field on mechanical properties of coarse-grained ionomers", The Journal of Chemical Physics 2018149, 163313.

Trazkovich, A.J.; Wendt, M.F.; Hall, L.M. "Effect of copolymer sequence on structure and relaxation times near a nanoparticle surface"Soft Matter 201814, 5913–5921.

Sampath, J.; Hall, L.M. "Influence of a nanoparticle on the structure and dynamics of model ionomer melts"Soft Matter 201814, 4621–4632.

Brown, J.R.; Seo, Y.; Hall, L.M. "Ion Correlation Effects in Salt-Doped Block Copolymers"Physical Review Letters 2018120, 127801.

Sampath, J.; Hall, L.M. "Effect of Neutralization on the Structure and Dynamics of Model Ionomer Melts"Macromolecules 201851, 626–637.

Ethier, J.G.; Hall, L.M. "Modeling individual and pairs of adsorbed polymer-grafted nanoparticles: structure and entanglements"Soft Matter 201814, 643-652.

2017

Sampath, J.; Hall, L.M. "Impact of ionic aggregate structure on ionomer mechanical properties from coarse-grained molecular dynamics simulations"The Journal of Chemical Physics 2017147, 134901.

Gartner, T.E., III; Kubo, T.; Seo, Y.; Tansky, M.; Hall, L.M.; Sumerlin, B.S.; Epps, T.H., III "Domain Spacing and Composition Profile Behavior in Salt-Doped Cyclic vs Linear Block Polymer Thin Films: A Joint Experimental and Simulation Study"Macromolecules 201750, 7169-7176.

Brown, J.R.; Seo, Y.; Sides, S.W.; Hall, L.M. "Unique Phase Behavior of Inverse Tapered Block Copolymers: Self-Consistent Field Theory and Molecular Dynamics Simulations"Macromolecules 201750, 5619-5626.

Prasad, I.; Seo, Y.; Hall, L. M.; Grason, G. M. "Intradomain Textures in Block Copolymers: Multizone Alignment and Biaxiality"Physical Review Letters 2017118, 247801.

Seo, Y.; Brown, J. R.; Hall, L. M. "Diffusion of selective penetrants in interfacially modified block copolymers from molecular dynamics simulations"ACS Macro Letters 20176, 375-380.

2016

Levine, W. G.; Seo, Y.; Brown, J. R.; Hall, L. M. "Effect of sequence dispersity on morphology of tapered diblock copolymers from molecular dynamics simulations"The Journal of Chemical Physics 2016145, 234907.

Myint, K. H.; Brown, J. R.; Shim, A. R.; Wyslouzil, B. E.; Hall, L. M. "Encapsulation of Nanoparticles During Polymer Micelle Formation: A Dissipative Particle Dynamics Study", The Journal of Physical Chemistry B 2016120, 11582-11594.

Luo, M.; Brown, J. R.; Remy, R. A.; Scott, D. M.; Mackay, M. E.; Hall, L. M.; Epps, T. H. "Determination of Interfacial Mixing in Tapered Block Polymer Thin Films: Experimental and Theoretical Investigations"Macromolecules 201649, 5213–5222.

Brown, J. R.; Seo, Y.; Maula, T. A. D.; Hall, L. M. "Fluids density functional theory and initializing molecular dynamics simulations of block copolymers."The Journal of Chemical Physics 2016144, 124904.

Vijayaraghavan, P.; Brown, J. R.; Hall, L. M. "Modeling the Effect of Polymer Composition on Ionic Aggregation in Poly (propylene glycol)‐Based Ionenes." Macromolecular Chemistry and Physics 2016217, 930-939.

2015

Seo, Y.; Brown, J. R.; Hall, L. M. "Effect of Tapering on Morphology and Interfacial Behavior of Diblock Copolymers from Molecular Dynamics Simulations"Macromolecules 201548, 4974-4982.

2013

Brown, J. R.; Sides, S. W.; Hall, L. M. "Phase Behavior of Tapered Diblock Copolymers from Self-Consistent Field Theory"ACS Macro Letters 2013, 2, 1105-1109. 

2012

Hall, L. M.; Stevens, M. J.; Frischknecht, A. L. "Dynamics of Model Ionomer Melts of Various Architectures", Macromolecules 2012, 45, 8097-8108.

2011

Hall, L. M.; Schweizer, K. S. "Impact of Monomer Sequence, Composition and Chemical Heterogeneity on Copolymer-Mediated Effective Interactions between Nanoparticles in Melts", Macromolecules 2011, 44, 3149-3160.

Hall, L. M.; Stevens, M. J.; Frischknecht, A. L. "Effect of Polymer Architecture and Ionic Aggregation on the Scattering Peak in Model Ionomers", Physical Review Letters 2011, 106, 127801.

Hall, L. M.; Seitz, M. E.; Winey, K. I.; Opper, K. L.; Wagener, K. B.; Stevens, M. J.; Frischknecht, A. L. "Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak", Journal of the American Chemical Society 2011, 134, 574-587.

2010

Hall, L. M.; Jayaraman, A.; Schweizer, K. S. "Molecular Theories of Polymer Nanocomposites", Current Opinion in Solid State and Materials Science 2010, 14, 38-48.

Hall, L. M.; Schweizer, K. S. "Structure, Scattering Patterns and Phase Behavior of Polymer Nanocomposites with Nonspherical Fillers", Soft Matter 2010, 6, 1015-1025.

Kim, S. Y.; Hall, L. M.; Schweizer, K. S.; Zukoski, C. F. "Long Wavelength Concentration Fluctuations and Cage Scale Ordering of Nanoparticles in Concentrated Polymer Solutions", Macromolecules 2010, 43, 10123-10131.

2009

Hall, L. M.; Anderson, B. J.; Zukoski, C. F.; Schweizer, K. S. "Concentration Fluctuations, Local Order, and the Collective Structure of Polymer Nanocomposites", Macromolecules 2009, 42, 8435-8442.

2008

Hall, L. M.; Schweizer, K. S. "Many Body Effects on the Phase Separation and Structure of Dense Polymer-Particle Melts", The Jornal of Chemical Physics  2008, 128, 234901.

2007

Sen, S.; Xie, Y.; Kumar, S. K.; Yang, H.; Bansal, A.; Ho, D. L.; Hall, L. M.; Hooper, J. B.; Schweizer, K. S. "Chain Conformations and Bound-Layer Correlations in Polymer Nanocomposites" Physical Review Letters 2007, 98, 128302.

2005

Jain, A.; Toombes, G. ES.; Hall, L. M.; Mahajan, S.; Garcia, C. BW.; Probst, W.; Gruner, S. M.; Wiesner, U. "Direct Access to Bicontinuous Skeletal Inorganic Plumber's Nightmare Networks from Block Copolymers", Angewandte Chemie International Edition 2005, 44, 1226-1229.

Jain, A.; Hall, L. M.; Garcia, C. BW.; Gruner, S. M.; Wiesner, U. "Flow-induced Alignment of Block Copolymer-sol Nanoparticle Coassemblies toward Oriented Bulk Polymer Silica Hybrids", Macromolecules 2005, 38, 10095-10100.