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Home | Seminars and Symposia | Past seminars/symposia: May 20–22, 2012

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2012 Midwest Thermodynamics and Statistical Mechanics Conference

Sunday, May 20, 2012–Tuesday, May 22, 2012
Walter Library, 4th Floor


Agenda

pdf version

Contributed presentations will be 20'-long including 3' for questions.

Sunday, May 20, 2012
TimeEvent
17:00–18:00Registration
18:00–20:00Welcoming reception
Monday, May 21, 2012
TimeEvent
7:30–8:00Light Breakfast
8:00–8:10Opening Remarks
8:10–9:00Sohail Murad, University of Illinois, Chicago
Fluid and Nanoparticle Transport in Lipid Bilayer Membranes Using Coarse Grained Molecular Dynamics Simulations
9:00–9:20Biological pigment-protein complexes for solar light harvesting
William P. Bricker, P. Colletti, L. Holyoke,
S. Kova'cs, Cynthia S. Lo
9:20–9:40Unraveling the mechanism of a DNA nanotechnology: the 10-23 DNAzyme
Maggie Linak, Kevin D. Dorfman
9:40–10:10Coffee Break
10:10–10:30Multiple Length Scales in Room Temperature Ionic Liquids
Hemant K. Kashyap, J. J. Hettige, H. V. R. Annapureddy and Claudio J. Margulis
10:30–10:50A multiscale coarse‐grain approach towards understanding the role of biomineralization proteins in the formation of magnetite nanoparticles
Pooja Arora and Monica H. Lamm
10:50–11:10An Investigation of the Mechanical Properties of Biological Membranes Using Coarse‐grained Molecular Dynamics Simulations
Huajun Yuan, Bo Song, S. V. Pham, C. J. Jameson, and Sohail Murad
11:10–11:30Development of a Novel Reverse Coarse Graining Method for Molecular Dynamics Simulations: Including conservation of momentum acrosssimulation resolutions.
Anthony R. Braun, Elliott Surber, and Jonathan N. Sachs
11:30–11:50How to Optimize Binding through Coupling of Physical Interactions, Molecular Organization and Chemical State.
Rikkert J. Nap and Igal Szleifer
12:00–12:30Lunch Break
13:30–13:50Thermo‐physical and Transport Properties of Condensed Phase Uranyl Systems via Molecular Simulations
Surya Prakash Tiwari, Neeraj Rai, and Edward J. Maginn
13:50–14:10Perturbation Theory for Continuous Potential Models
J. Richard Elliott and Ahmad F. Ghobadi
14:10–14:30From Ab Inito Based Fragmentation Models to Coarse‐grained Molecular Dynamics
Yana A. Kholod and Mark S. Gordon
14:30–14:50Velocity Shearing and Scaling RNEMD: a minimally perturbing method for simulating temperature and momentum gradients
Shenyu Kuang and J. Daniel Gezelter
14:50–15:10Comparison of Microcanonical and Canonical Temperatures in Paramagnetic Spin Lattices and Other Two‐Level Systems
Calley N. Eads, Joe D. Mashburn, Harry B. Fannin and Mark B. Masthay
15:10–15:40Coffee Break
15:40–16:00Saturated Vapor Pressure and Liquid‐Vapor Surface Tension of the Supercooled Lennard‐Jones Liquid
Rebecca K. Lindsey, S. M. Charan, S. J. Keasler, and J. Ilja Siepmann
16:00–16:20Nature of Nonequilibrium Steady States in a Simplified Farmer‐Kauffman Model
J. W. Halley, Ivan Fedorov and Aaron Wynveen
16:20–16:40Cluster Expansions of Dissociative Oxygen Adsorption on Metal (111) Surfaces: A Separation of Electronic and Strain Effects
David J. Schmidt, William F. Schneider,Wei Chen, and Christopher M. Wolverton
16:40–17:00Precise Determination of the Vapor‐liquid Coexistence Curve of Lennard Jonesium: Potential truncation, tail correction and system size
Mohammadhasan Dinpajooh, Douglas Allan, and J. Ilja Siepmann
17:00–17:20Stochastic simulations of biochemical reaction networks
Patrick Smadbeck, Y. N. Kaznessis
18:00–20:00Dinner — McNamara Alumni Center
Tuesday, May 22, 2012
TimeEvent
7:30–8:00Light Breakfast
8:10–9:00David Corti, Purdue University
On the Interfacial Thermodynamics of Nanoscale Embryos: Can Surface Tension Be Negative?
9:00–9:20Molecular simulation study of the dynamics of CO2‐ Ionic Liquid (IL) 1‐Butyl‐ 3‐Methyl‐Imidazolium bis(trifluoromethanesulfonyl)imide [bmim][NTf2] mixtures
S. Budhathoki, Jindal Shah, E.Hazelbaker, A.Kathiar, S.Vasenkov,E. Maginn
9:20–9:40Molecular Insights for the Optimization of Solvent‐based SelectiveExtraction of Ethanol from Fermentation Broths
Samuel Keasler, J. L. Lewin, N. E. Schultz, R. B. Ross, N. M. Gryska, M. Nakamura and J. Ilja Siepmann
9:40–10:10Coffee Break
10:10–10:30A coarse‐grained model for the crystalline structure of I‐ cellulose, based on force matching
Sergiy Markutsya, Monica H. Lamm
10:30–10:50Fundamental equations of state from molecular simulation data
Rolf Lustig, Gabor Rutkai and Jadran Vrabec
10:50–11:10Transitions of a tethered chain molecule under tension
Jutta Luettmer‐Strathmann, Wolfgang Paul, Kurt Binder
11:10–11:30Partition function zeros and phase transitions of a polymer chain
Mark P. Taylor and Pyie Phyo Aung
11:30–11:50Monte Carlo simulations of multi‐component adsorption in zeolites from aqueous solution
Peng Bai, Michael Tsapatsis, J. Ilja Siepmann
11:50–12:10Swelling and Shrinking of Sugar-Sensitive Hydrogels—Experiments and Modeling
Ronald A. Siegel and Arum Kim
12:10–12:30Multiscale Models of Antimicrobial Peptides
Dan Bolintineanu, Katherine Volzing, Yiannis Kaznessis
12:30–13:45Closing Comments — Lunch — Departure