Preliminary Program subject to change
01A09 Computational Studies of Self-Assembly
OverviewThis session seeks papers that explore the thermodynamics, structural and dynamical properties of self-assembled systems. Subjects of interest include, but are not limited to: colloidal forces driving assembly, hierarchical organization, structural transitions, phase behavior, and multi-scale models spanning molecular to mesoscopic length and time scales for assembly. The emphasis is on simulation and computational papers, but theoretical models and complementary experimental papers are also welcome.
Primary SponsorThermodynamics and Transport Properties (01a)
Co-Sponsor(s)Computational Molecular Science and Engineering Forum (21)

Chair

Hank Ashbaugh
Chemical and Biomolecular Engineering
Tulane University
300 Lindy Boggs Center
6823, St. Charles Avenue
New Orleans, LA 70118
Phone Number: 504-862-8258
Fax Number: 504-865-6744
Email: hanka@tulane.edu

CoChair

Alberto Striolo
School of Chemical Biological and Materials Engineering
The University of Oklahoma
Norman, OK 73019
Phone Number: 405-325-5716
Fax Number: 405-325-5813
Email: astriolo@ou.edu
A Monte Carlo Analysis of DNA-Mediated Crystallization In Binary Systems of Colloidal Particles
Raynaldo Scarlett1, John C. Crocker2 and Talid Sinno1, (1)Chemical and Biomolecular Engineering, University of Pennsylvania, 220 South 33rd St, Philadelphia, PA 19104, (2)Department of Chemical and Biomolecular Engineering, University of Pennsylvania, 220 South 33rd Street, Philadelphia, PA 19104
Analysis of Molecular Dynamics Simulations of the Self-Assembly of Coarse Grained Surfactant Models
Samantha A. Sanders and Athanassios Z. Panagiotopoulos, Department of Chemical Engineering, Princeton University, Engineering Quad, Princeton, NJ 08544
Beyond Patterns to Mechanisms. Multiscale Molecular Simulations of Nanoparticles/block Copolymers Self-Assembled Bulk Nanocomposites
Sabrina Pricl1, Paola Posocco1, Marek Mály2, Martin Lisal3 and Maurizio Fermeglia1, (1)Molecular Simulation Engineering (MOSE) Laboratory - DICAMP, University of Trieste, Piazzale Europa 1, Trieste, 34127, Italy, (2)E. Hala Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, 6-Suchdol, Prague, 165 02, Czech Republic, (3)Academy of Sciences of the Czech Republic, 6-Suchdol, Prague, 165 02, Czech Republic
Computation of the Thermodynamic and Structural Properties of Surfactant Tails In a Micelle Core Using a Monte-Carlo, Mean-Field Approach
Jonathan D. Mendenhall and Daniel Blankschtein, Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
Computational Studies of Colloidal Dynamics In Entropic Force Fields
Bryce D. Sturtevant and David S. Corti, School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47907-2100
Computer Simulation of Drug-Containing Nanoparticles for Cancer Therapy
Jeff Woodhead, Chemical and Biomolecular Engineering, North Carolina State University, College of Engineering I, Box 7905, 911 Partners Way, Raleigh, NC 27695 and Carol K. Hall, Chemical and Biomolecular Engineering, North Carolina State University, 911 Partners Way, Raleigh, NC 27695
Computer Simulation of Self-Assembly of Dipolar Colloid Particles for the Design of Stimuli-Responsive Materials
Amit Goyal, Carol K. Hall and Orlin D. Velev, Department of Chemical and Biomolecular Engineering, North Carolina State University, College of Engineering 1, Box 7905, 911 Partners Way, Raleigh, NC 27695
Controlling Polymorph Selection during Crystal Nucleation and Growth from Model Liquids
Caroline Desgranges and Jerome Delhommelle, Department of Chemistry, University of North Dakota, 151 Cornell Street Stop 9024, Grand Forks, ND 58202
Dynamics of Formation and Disintegration of Ionic and Non-Ionic Spherical Micelles
Gunjan Mohan and Dmitry I. Kopelevich, Department of Chemical Engineering, University of Florida, Gainesville, FL 32611
Effects of Coarse-Graining on the Behavior of Self-Assembling Systems
Justin R. Spaeth, Dr. Athanassios Z. Panagiotopoulos and Dr. Yannis G. Kevrekidis, Chemical Engineering, Princeton University, Princeton, NJ 08540
Local Ordering of Tethered Nanospheres and Nanorods and the Stabilization of the Gyroid Phase
Christopher R. Iacovella, Chemical Engineering, University of Michigan, 2350 Hayward Street, 3440 G.G. Brown, Ann Arbor, MI 48109, Mark A. Horsch, Dept. of Chemical Engineering, University of Michigan, 2300 Hayward Street, Ann Arbor, MI 48109-2136 and Sharon C. Glotzer, Chemical Engineering and Materials Science and Engineering, University of Michigan, 2300 Hayward Street, Ann Arbor, MI 48109
Molecular Dynamics Simulation of Oriented Attachment of Titania Nanocrystals
Mozhgan Alimohammadi Zanjani, Dept. of Chemical Engineering, The Pennsylvania State University, 20 Fenske Labratory, University Park, PA 16802 and Kristen A. Fichthorn, Dept. of Chemical Engineering, The Pennsylvania State University, University Park, PA 16802
Molecular Dynamics Simulation of the Mesophase Behavior of a Model Bolaamphiphilic Liquid Crystal with a Lateral Flexible Chain
Francisco Martínez-Veracoechea1, Fernando A. Escobedo1, Andrew J. Crane2 and Erich A. Muller2, (1)School of Chemical and Biomolecular Engineering, Cornell University, 120 Olin Hall, Ithaca, NY 14853, (2)Department of Chemical Engineering, Imperial College London, London, SW7 2AZ, United Kingdom
Natively Unfolded Protein Stability as a Coil-to-Globule Transition In Charge/hydropathy Space
Hank Ashbaugh, Chemical and Biomolecular Engineering, Tulane University, 327 Lindy Boggs Building Tulane University, New Orleans, LA 70118
Orientational Order Parameters for Arbitrarily Shaped Particles
Amir Haji-Akbari, Chemical Engineering, University of Michigan- Ann Arbor, 2300 Hayward Street, Ann Arbor, MI 48109-2136 and Sharon C. Glotzer, Chemical Engineering and Materials Science and Engineering, University of Michigan, 2300 Hayward Street, Ann Arbor, MI 48109
Self-Assembly of Diblock Copolymers In Nanopatterned Confinement: Insight from Dissipative Particle Dynamics Simulations
Martin Lisal, E. Hala Laboratory of Thermodynamics, Academy of Sciences of the Czech Republic, Rozvojova 135, Suchdol, Prague, 165 02, Czech Republic and John K. Brennan, Weapons and Materials Research Directorate, U.S. Army Research Laboratory, Building 4600, Aberdeen Proving Ground, MD 21005
Strain-Patterned Self-Assembly In a Binary Alloy Thin Film
Alex M. Nieves, Chemical and Biomolecular Engineering, University of Pennsylvania, Towne Building, Room 311A, 220 South 33rd Street, Philadelphia, PA 19104, Vaclav Vitek, Material Science and Engineering, University of Pennsylvania, Philadelphia, PA 19104 and Talid Sinno, Chemical and Biomolecular Engineering, University of Pennsylvania, 220 South 33rd St, Philadelphia, PA 19104

Engineering Sciences and Fundamentals