Hall Research Group

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.

Related News



Group Members

Mengdi Fan
Mengdi Fan
Ph.D. Student
Graduate Research Associate
Hall_Group-Felipe Evaristo
Felipe Pacci Evaristo
Ph.D. Student
Graduate Research Associate
Yuanhao Zhang
Ph.D. Student
Graduate Research Associate
Spand Mehta
Ph.D. Student
Graduate Research Associate
Jacob Breese
Ph.D. Student
Graduate Research Associate


Hall Group meets up for ice-cream social

August 17, 2023

Prof. Hall invited Hall group members to her house for an ice-cream social event!

Ice-cream social event meet-up of hall-group

June 8, 2023

Diego Becerra, Pranav Jois, and Prof. Lisa Hall publish a paper in the Journal of Chemical Physics!

Postdoc Diego, undergraduate student Pranav, and Prof. Lisa Hall published a paper titled "Coarse-grained modeling of polymers with end-on and side-on liquid crystal moieties: Effect of architecture". The paper was published in the Journal of Chemical Physics and can be found here.

Mar 30, 2023

Hall Group attends ACS Spring 2023 Meeting in Indianapolis

Congrats to Felipe for winning the PSME best poster award!

Graduate students Felipe and Mengdi (Mandy) and Prof. Hall attended ACS Spring 2023 Meeting in Indy! Their talks and posters are listed below.

Prof. Hall: “Structure and dynamics of ion-containing copolymers via generic coarse-grained molecular dynamics simulations

Mengdi: “Generic coarse-grained molecular dynamics simulations of polymer electrolytes with Drude oscillators

Felipe: “Studying interactions between solvated polymer-grafted nanoparticles via coarse-grained molecular dynamics simulations

Felipe Evaristo stands in front of his poster with his ACS 2023 award




Mar 23, 2023

Postdoc Diego Becerra wins the AIC outstanding postdoctoral award from ChemE department! Congratulations  Diego!

Dr. Diego Beccerra win this year's Outstanding Postdoctoral Award (American Institute of Chemists Foundation Awards)! Congratulations!

Dr Hall and Diego with other award winners and professors

Mar 10, 2023

Hall Group attends APS March Meeting 2023 in Las Vegas

Graduate student Felipe, postdoc Diego, and Prof. Lisa Hall attended APS March Meeting 2023 in Las Vegas and talked to former group members Nick and Jeff! Their talks and posters are listed below.

Prof. Hall: “Generic Coarse-Grained Molecular Dynamics Simulations of Ion-Containing Polymers

Diego: “Effect of the mesogenic type of attachment and composition on the structural and viscoelastic behavior of side-chain liquid crystal polymer systems

Felipe: “Coarse-grained molecular dynamics simulations of interfacial structure and mixing in ionomer melts

Hall Group and former group members at APS 2023

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

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 further funding for this project! 

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

External Links

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Please see Hall's Google Scholar page for a complete publication list.

We host research scripts associated with our publications at our page on GitHub.

We acknowledge support from a variety of funders listed below.