Session: Effects of Confinement on Molecular Properties (2012 Annual Meeting)

Description:

Confinement in nanostructures like adsorbent and membrane pores often leads to peculiar thermodynamic and transport properties. This session welcomes computational and experimental studies that explore these behaviors.

Sponsor:

Thermodynamics and Transport Properties

Chair:

Marc D. Donohue
Johns Hopkins University
Chemical and Biomolecular Engineering
3400 N Charles St
Baltimore, MD 21218
Email: mdd@jhu.edu

Co-Chair:

Alexander V. Neimark
Rutgers, The State University of New Jersey
Chemical and Biochemical Engineering
98 Brett Road
Piscataway, NJ 08854-8058
Phone Number: 1-732-445-0834
Email: aneimark@rci.rutgers.edu

Papers:

484a

Accurate and Robust Classical Density Functional Theory for the Adsorption of Fluids Into Nanoporous Materials
Stepan Hlushak, Vanderbilt University; Clare McCabe, Vanderbilt University; Peter T. Cummings, Oak Ridge National Laboratory

484b

Aqueous Carbon Dioxide Environments Under Silica Nano Confinement
Ariel A. Chialvo, Oak Ridge National Laboratory; Lukas Vlcek, Oak Ridge National Laboratory; David R. Cole, Ohio State University

484c

Molecular Simulation Study of the Dynamics of Ionic Liquid (IL) 1-n-Butyl-3-Methyl-Imidazolium-Bis(trifluoromethanesulfonyl)Imide [Bmim][NTf2] Confined in Graphite Slit Pore
Samir Budhathoki, University of Notre Dame; Jindal Shah, University of Notre Dame; Edward J. Maginn, University of Notre Dame

484d

Statistical Mechanics of Fluids At Interfaces and Under Confinement Via Mayer-Sampling Monte Carlo Simulation
Jung Ho Yang, University at Buffalo, The State University of New York; Andrew J. Schultz, University at Buffalo, The State University of New York; Jeffrey R. Errington, University at Buffalo, The State University of New York; David A. Kofke, University at Buffalo, The State University of New York

484e

Molecular Dynamics Simulation of the Ionlic Liquid [EMIM+][TFMSI-] Confined Inside a Slit Rutile (110) Nanopore
Ramesh Singh, Louisiana State University; Nav Nidhi Rajput, Louisiana State University; Joshua D. Monk, Louisiana State University; Francisco R. Hung, Louisiana State University

484f

Molecular Modeling of Gases Absorption in 1-n-Hexyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)Imide ([hmim][Tf2N]) Confined in Silica Slit Pores
Wei Shi, National Energy Technology Laboratory, U.S. Department of Energy

484g

Melting Transition of Confined Lj Solid
Chandan K. Das, IIT Kanpur; Jayant K. Singh, Indian Institute of Technology, Kanpur

See more of this Group/Topical: Engineering Sciences and Fundamentals

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