Yeonhyang Kim (kim4y AT cmich DOT edu)
Leela Rakesh (leela.rakesh AT cmich DOT edu)
Xiaoming Zheng (zheng1x AT cmich DOT edu)
If you would like to give a talk, please email any one of us. Fridays without prior reservations are open for talks throughout the CMU academic year.
Fridays, 2:00pm – 3:00pm, on Webex or Perce Hall 223
|
Date |
Speaker |
Title |
| 2/7/2025
|
Kolattukudy P. Santo (The State University of New Jersey) | Mesoscale modelling of polymeric, nanoparticle, and interfacial systems using dissipative particle dynamics |
| 3/21/25, 1pm ~ 2pm
|
Joey Storer (Dow Chemical Inc.) | Chemical and Material research with advances in AI methods |
| 4/11/2025 |
Nader Alhomsi | TBA |
| TBA |
TBA | TBA |
Speaker: Kolattukudy P. Santo
Title:Mesoscale modelling of polymeric, nanoparticle, and interfacial systems using dissipative particle dynamics
Abstract: Dissipative particle dynamics (DPD) is a computationally efficient mesoscale molecular simulation method designed to bridge the gap between atomistic-scale discrete dynamics and macroscopic-scale continuum dynamics. We have studied using DPD modelling and simulations, various systems involving polymers, nanoparticles, and surfactants. The energetics of interactions between nanoparticles with functionalized surface chemistry and polymer brushes under different solvent conditions were studied using an in-house free energy calculation method called the ghost tweezer method. Critical conditions of nanoparticle adhesion were utilized to determine elution conditions in polymer-grafted chromatographic channels, leading to the theoretical foundations of a novel chromatographic technique called interaction nanoparticle chromatography (INPC). The effects of metal complexation in concentrated polymer solutions, polyelectrolyte membranes, and polysaccharides were analyzed using novel Metal Ion Coordination (MIC) models. We demonstrated the impact of metal salts on the structural and rheological properties of these systems. Going beyond standard DPD simulations, we studied the interfacial behavior of surfactants at gas-liquid interfaces using a novel DPD gas model. Using this approach, we analyzed the adsorption of industrial surfactants and the phase behavior of phospholipids at the air-water interface.
Speaker: Joey Storer
Title: Chemical and Material research with advances in AI methods
Abstract: Application of AI/ML/DL in computational materials design, generative AI, and large-scale screening efforts will be reviewed from a perspective of the current limitations. Chemical and polymer representation problems will be discussed as part of an offering of unsolved problems facing the modern theorist in chemical science related research. An overview of theoretical methods that have suffered slow advancement and challenging scaling limitations inherent to quantum mechanics as well as classical mechanics will be reviewed.
Speaker: TBA
Title:
Abstract: