First-Principles Simulation of Condensed Phases | AIChE

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First-Principles Simulation of Condensed Phases

Chair(s)

Lo, C. S., Washington University in St. Louis

Co-chair(s)

Gelb, L., University of Texas at Dallas

We invite papers concerning all types of first-principles simulations in bulk-phase systems. These might include (but are not limited to) density functional theory studies of material properties, phase equilibria, and chemical reactions in solution or at interfaces.

Presentations

8:30 AM
(451a) First Principles Monte Carlo Simulations of Vapor-Liquid Equilibria: Investigation of Dispersion-Corrected Functionals
8:51 AM
(451b) First Principles Monte Carlo Simulations of Elemental Fluid Phase Equilibria
9:12 AM
(451c) Liquid to Vapor TRANSITION of WATER UNDER Hydrophobic CONFINEMENT
9:30 AM
(451d) Equilibrium Phase Dome and Critical Point of 1-Pentanol From Two-Phase Molecular Dynamics Simulations: Transferability of An Ab-Initio Pair-Potential Model
9:48 AM
(451e) Polymer Decomposition Mechanisms for Polyethylene Determined From Reactive Molecular Dynamics
10:06 AM
(451f) Improved Methods for Assigning Point Charges, Bond Orders, and Magnetic Moments In Complex Materials
10:24 AM
(451g) Two-Dimensional Crystalline Domains Embedded In Graphene Bilayers: Structure and Properties
10:42 AM
(451h) Manganese Oxide Surface Chemistry and Adsorption of Cr(III)

Topics 

Materials

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Pricing

Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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