2018 AIChE Annual Meeting

Session: Modeling of Interfacial Systems

The focus of this session will be on simulation studies of interfacial systems

Chair

Patricia Taboada-Serrano, Rochester Institute of Technology

Co-Chair

Ateeque Malani, Indian Institute of Technology Bombay

Presentations

12:30 PM

(166a) Water Structure on Mica Surfaces: Synergistic Insights from Experiments and Molecular Simulations
Sapna Sarupria, Jiarun Zhou, Nurun Nahar Lata, Brittany Glatz, Will Cantrell

12:45 PM

(166b) The Surprising Mechanism for Wettability Alteration By Non-Ionic Surfactants
Soumik Das, Fardin Khabaz, Quoc P. Nguyen, Roger Bonnecaze

01:00 PM

(166e) Intrinsic Analysis of Fluid Interfaces Involving Ionic Liquids
Miguel Jorge, György Hantal, M. Natália D. S. Cordeiro, Iuliia Voroshylova, Marcelo Sega, Sofia Kantorovich, Christian Schröder

01:15 PM

(166d) Computational Design of New Classes of Chemoresponsive Liquid Crystalline Systems
Tibor Szilvási, Nanqi Bao, Karthik Nayani, Huaizhe Yu, Nicholas L. Abbott, Manos Mavrikakis

01:30 PM

(166c) Grand Canonical Monte Carlo Simulations of Electrical Double Layer Potential Profiles in Nanopores
Patricia Taboada-Serrano, Evan Ney, Chia-Hung Hou

01:45 PM

(166f) Searching for Ideal Structure-Directing Agents in Colloidal Copper Nanocrystal Synthesis
Zihao Chen, Kristen Fichthorn

02:00 PM

(166g) Exploiting Unique Properties of Liquid-Gas Interfaces for Efficient Gas Absorption and Separation: Insights from Molecular Dynamics
Dmitry Lapshin, Andrey Gromov, Eleanor Campbell, Lev Sarkisov

02:15 PM

(166h) Molecular Dynamics Simulations Reveal Single-Stranded DNA (ssDNA) Forms Ordered Structures upon Adsorbing Onto Single-Walled Carbon Nanotubes (SWCNTs)
Kevin R. Hinkle

02:30 PM

(166i) Modelling of Interfacial Tension and Adsorption of Inhomogeneous Systems with Classical Density Functional Theory
Edgar Luis Camacho Vergara, Xiaodong Liang, Georgios M. Kontogeorgis

02:45 PM

(166j) Using Molecular Simulation to Study the Interfacial Properties of CO2/Water/Silica Systems
Adam R. Rall, Jeffrey R. Errington