2013 AIChE Annual Meeting

Session: Molecular and Mesoscopic Systems: Methods and Applications

Advances in the modeling and simulation of molecular and mesoscopic level systems are invited. Interfaces, molecular interactions, coarse graining, mesoscopic simulations and modeling, as well as multiscale approaches are among the areas that are covered by this session.

Chair

Nael El-Farra, University of California, Davis

Co-Chair

Isaac Gamwo, National Energy Technology Laboratory (NETL), Research & Innovation Center

Presentations

03:15 PM

(747a) Modeling of Protein Crystal Aggregation in Batch Crystallization
Michael Nayhouse, Sangil Kwon, Panagiotis Christofides, Gerassimos Orkoulas

03:35 PM

(747b) Discovering Crystals Using Shape Matching and Machine Learning
Carolyn L. Phillips, Gregory A. Voth

03:55 PM

(747c) Current-Driven Evolution of Single-Layer Epitaxial Islands and Island Pairs On Crystalline Solid Substrates
Dwaipayan Dasgupta, Georgios I. Sfyris, Dimitrios Maroudas

04:15 PM

(747d) Protein-Sorting, Curvature-Induction and Curvature Sensing in Lipid Membranes: Quantification of Free Energies in a Mesoscale Cell Membrane Model
Richard Tourdot, Ramakrishnan Natesan, Ravi Radhakrishnan

04:35 PM

(747e) Multiresolution Modeling of Polymer Solutions: Wavelet-Based Coarse-Graining and Reverse-Mapping
Animesh Agarwal, Carl Simon Adorf, Christopher R. Iacovella, Ahmed E. Ismail

04:55 PM

(747f) Sequestering of Toxins for the Reversal of Drug Toxicity: A Coarse Grained Molecular Dynamics Study
Manuela A. A. Ayee, Belinda S. Akpa

05:15 PM

(747g) Pattern Formation and Coarsening in Molecularly-Tethered Lipid Membranes
Steven Abel