2019 AIChE Annual Meeting

Session: Recent Advances in Interfacial and Nano Particle Simulation Methods

Recent Advances in Interfacial and Nano Particle Simulation Methods

Chair

Presentations

08:00 AM

(659a) Rigid Seeding: A Computationally Efficient Method to Study Heterogeneous Nucleation in Molecular Simulations
Sapna Sarupria, Tianmu Yuan, Ryan DeFever

08:30 AM

(659b) Theoretical and Computational Investigation of the Impact of Free Interfaces on Ice Nucleation
Sarwar Hussain, Amir Haji-Akbari

08:45 AM

(659c) Evaluation of the Interface Potential Via a Force-Based Virtual Box Approach within the Isothermal-Isobaric Ensemble
Xiaoyu Liang, Jeffrey Errington

09:00 AM

(659d) Free Energy Calculations Along Entropic Pathways: Application to Capillary Phase Transitions
Caroline Desgranges, Jerome Delhommelle

09:15 AM

(659e) Determining the Predictability of Clusters Expansions By Quantifying Their Associated Errors
Greg Collinge, Alyssa Hensley, Jean-Sabin McEwen

09:30 AM

(659f) Development of Physics-Informed Neural Network Potentials for Molecular Simulations
Shih-Han Wang, Luke Achenie, Hongliang Xin

09:45 AM

(174e) Molecular Dynamics Simulations to Study the Tribological Behavior of Gel-Forming Polymers for Cement-Based 3D Printing Applications
Hajar Taheri Afarani, Babajide Y. Onanuga, Venkat Padmanabhan, Joseph J. Biernacki

10:00 AM

(659h) Nano-Thermodynamic Model Based on Distribution Coefficients for Understanding Segregation in Metal Alloy Nano Particles
Gargi Agrahari, Abhijit Chatterjee

10:15 AM

(659i) Computing Solid-Liquid Interfacial Free-Energy Via Thermodynamic Integration
Sudeep Punnathanam, Ravi Kumar Reddy