Program

Frick Chemistry Building

Thursday, June 15

8:00 am – 9:00 am	Registration
9:00 am – 9:15 am	Welcome
Morning Session Chairs	Chair: Andrew Ferguson Co-Chairs: Harold Hatch, Gül Zerze
9:15 am – 9:45 am	Sharon Glotzer Fluid-Fluid Phase Transitions in Entropic Systems
9:45 am – 10:15 am	Peter Poole Thermodynamics of Two-Step Nucleation
10:15 am – 10:35 am	Amir Haji-Akbari How Does Pore Density Impact Ion Selectivity of Nanoporous Membranes?
10:35 am – 11:05 am	Coffee in the Atrium
Mid-Morning Session Chairs	Chair: Thomas Truskett Co-Chairs: Harold Hatch, Gül Zerze
11:05 am – 11:35 am	Carlos Vega Simulation Studies of Supercooled Water and Electrolyte Solutions
11:35 am – 11:55 am	Jeremy Palmer PH Response of Sequence-Controlled Polyampholyte Brushes
11:55 am – 12:25 pm	Valeria Molinero What is MDA?
12:25 pm – 1:30 pm	Lunch in the Atrium
Afternoon Session Chairs	Chair: Jeremy Palmer Co-Chairs: Amir Haji-Akbari, Jack Weis
1:30 pm – 2:00 pm	Emily Carter Carbon Dioxide Utilization: Insights from Quantum Based Simulations
2:00 pm – 2:30 pm	Yannis Kevrekidis As Good as it Gets!
2:30 pm – 2:50 pm	Nicolas Giovambattista The Importance of Nuclear Quantum Effects in Water
2:50 pm – 3:10 pm	Harold Hatch Multiscale Modeling of Monoclonal Antibodies in High Concentration Formulations
3:10 pm – 3:40 pm	Paola Gallo Local Structure and Slow Dynamics of Water in Biosolutions Upon Supercooling
3:40 pm – 4:10 pm	Coffee in the Atrium
Late Afternoon Session Chairs	Chair: Sumit Sharma Co-Chairs: Amir Haji-Akbari, Jack Weis
4:10 pm – 4:40 pm	Sal Torquato Hyperuniformity: A Generalized Notion of Long-Range Order in Condensed Matter
4:40 pm – 5:00 pm	Carol Hall Computational Design of Peptides
5:00 pm – 5:30 pm	Giancarlo Franzese A Quantitatively Correct Water Model for Large-Scale Simulations under Life-Relevant Conditions and its Extrapolation to the Supercooled Region
5:30 pm – 6:00 pm
6:30 pm – 8:00 pm	Reception at Palmer House Location

Friday, June 16

Morning Session Chairs	Chair: Scott Shell Co-Chairs: Rakesh Singh, Jack Weis
8:30 am – 9:00 am	Peter Rossky Solvation Effects on the Interfacial Ordering of Polymers with Implications for Thin-Film Morphology.
9:00 am – 9:20 am	Sapna Sarupria A Symphony of Interactions: Interfacial Water, Ions, and Phase Transitions
9:20 am – 9:40 am	Andrew Ferguson Tubes or Sheets?: Prediction and Understanding of Peptoid Supramolecular Assembly
9:40 am – 10:10 am	Arup Chakraborty Lessons in Human Immunology from COVID Vaccination
10:10 am – 10:40 am	Coffee in the Atrium
Mid-Morning Session Chairs	Chair: Jeffrey Errington Co-Chairs: Rakesh Singh, Jack Weis
10:40 am – 11:10 am	Anders Nilsson Experimental Evidence for a Liquid-Liquid Critical Point in Bulk Supercooled Water
11:10 am – 11:30 am	Betul Uralcan Capacitive Response Under Confinement: Fundamental Insights Into Charge Storage Mechanisms in Nanopores
11:30 am – 12:00 pm	Hajime Tanaka A Unified Description of Water’s Thermodynamic and Dynamic Anomalies and Criticality According to a Two-Order-Parameter Model
12:00 pm – 12:30 pm	Francesco Sciortino Structural and Topological Changes Across the Liquid-Liquid Transition in Water
12:30 pm – 1:30 pm	Lunch in the Atrium
Afternoon Session Chairs	Chair: Sapna Sarupria Co-Chairs: Betül Uralcan, Andrew Ferguson
1:30 pm – 1:50 pm	Jean Tom Applications of Statistical Methods and Probability Theory to Chemical Process Development of New Chemical Entities
1:50 pm – 2:20 pm	Srikanth Sastry Energy Landscape View of Yielding and Fatigue Failure in Glasses
2:20 pm – 2:50 pm	Thomas Loerting 40 Years of Polyamorphism
2:50 pm – 3:20 pm	Mikhail Anisimov Peculiar Thermodynamics of Interconverting Species
3:20 pm – 3:50 pm	Coffee in the Atrium
Late Afternoon Session Chairs	Chair: Thomas Gartner Co-Chairs: Betül Uralcan, Andrew Ferguson
3:50 pm – 4:20 pm	Juan de Pablo Control of Topological Defects in Active Liquid Crystals
4:20 pm – 4:40 pm	Scott Shell Inverse Design of Water-Mediated Interactions
4:40 pm – 5:10 pm	Mark Ediger Ultrastable (and Ultrastructured) Glasses
5:10 pm – 5:40 pm	Ken Dill Maximum Caliber: The Variational Principle of NON-Equilibria
5:40 pm – 6:00 pm	Rakesh Singh Anomalies and Criticality in Supercooled Water: An Energy Landscape Perspective
6:00 pm – 7:00 pm	Cocktails in the Atrium
7:00 pm – 9:00 pm	Symposium Dinner in the Atrium

Saturday, June 17

Morning Session Chairs	Chair: Amir Haji-Akbari Co-Chairs: Thomas Gartner, Jeremy Palmer
8:30 am – 9:00 am	Sanat Kumar Polymer Recycling/Upcycling
9:00 am – 9:20 am	Gül Zerze Does Confinement Stabilize Folded RNA?
9:20 am – 9:50 am	Joan Brennecke Gas Separations with Ionic Liquid-Based Facilitated Transport Membranes
9:50 am – 10:10 am	Sumit Sharma Adsorption and Self-Assembly of Surfactants at Metal-Water Interfaces Studied Using Molecular Simulations
10:10 am – 10:40 am	Coffee in the Atrium
Mid-morning Session Chairs	Chair: Rakesh Singh Co-Chairs: Thomas Gartner, Jeremy Palmer
10:40 am – 11:10 am	Roberto Car Machine Learning and Coarse-Graining in Molecular Simulations
11:10 am – 11:40 am	Rodney Priestley Ultra-Dense Polymer Brushes
11:40 am – 12:00 pm	David Corti On the Thermodynamics of Small Systems
12:00 pm – 12:30 pm	Amish Patel On the Engulfment of Antifreeze Proteins by Ice
12:30 pm – 1:30 pm	Lunch in the Atrium
Afternoon Session Chairs	Chair: Gül Zerze Co-Chairs: Sumit Sharma, Sapna Sarupria
1:30 pm – 1:50 pm	Thomas Truskett Illuminating Disorder
1:50 pm – 2:20 pm	David Kofke On the Activity Virial Series
2:20 pm – 2:40 pm	Jeffrey Errington Molecular Simulation Study on the Wetting Behavior of Zwitterion Grafted Polymer Membranes
2:40 pm – 3:00 pm	Thomas Gartner Successes and Challenges of Machine Learning Potentials: Modeling Water's Liquid-Liquid Transition and Polyolefin Thermal Degradation\