PA-OH-WV Simulators Meeting

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Here you will find information about the 2009 Simulators Meeting, held on June 9th, 2009 at Carnegie Mellon University in Pittsburgh, PA.

The 1st Simulators Meeting took place on June 12, 2007. The 2nd Simulators Meeting took place on June 17, 2008.

Contents 1 Participating Research Groups 2 Group Photo 3 Meeting Information 4 Schedule

[edit] Participating Research Groups

Brian Anderson, Chemical Engineering, West Virginia University

Rob Coalson, Chemistry, University of Pittsburgh

Kaushik Dayal, Civil and Environmental Engineering, Carnegie Mellon University

David Earl, Chemistry, University of Pittsburgh

Geoff Hutchinson, Chemistry, University of Pittsburgh

Karl Johnson, Chemical and Petroleum Engineering, University of Pittsburgh

Ken Jordan, Chemistry, University of Pittsburgh

John Kitchin, Chemical Engineering, Carnegie Mellon University

Jennifer Lukes, Mechanical Engineering, University of Pennsylvania

Marcela Madrid, Pittsburgh Supercomputing Center

Craig Maloney, Civil and Environmental Engineering, Carnegie Mellon University

Alan McGaughey, Mechanical Engineering, Carnegie Mellon University

Russell Schwartz, Biology and Computer Science, Carnegie Mellon University

Richard Sharp, Math, Carnegie Mellon University

Mike Widom, Physics, Carnegie Mellon University

[edit] Group Photo

[edit] Meeting Information

Breakfast, the opening remarks, and lunch will take place in Scaife 224 (at the south end of the building). The morning and afternoon presentation sessions will take place in Doherty 1212.

Directions to the CMU campus. The directions will take you to the East Campus Parking Garage.

Campus Map. On this map, north is down, and the East Campus Parking Garage is P5. Scaife Hall, where we will first meet, is number 1, located at the top right corner. There is metered parking (P24, 50 cents/hour, usually full by 9 AM) on Frew Street, which runs along the south end of campus. Scaife Hall is on Frew Street.

Google map of the CMU area. On this map, north is up. Scaife Hall is located on Frew Street, where is takes a bend southward.

[edit] Schedule

The meeting will run between 8:30 AM and 4:00 PM.

All speakers will have 15 minutes to set up, give their talk, and take questions from the audience. Speakers should plan to email their presentations to their session chair or bring their presentation on a memory stick to the meeting. We would like to avoid changing laptops between every talk to save time.

The tentative schedule is below

Time
8:30-9:00	Arrival and Breakfast, Scaife 224
9:00-9:15	Opening remarks, Scaife 224 (Alan McGaughey)
9:30-10:45	Session 1, Doherty 1212, Chair: John Thomas (jathomas@cmu.edu)
	1. Venkata Vedam, WVU, “Study of dissociation and dissolution of CO2 and methane hydrates in water using molecular dynamic simulations”
	2. Fanyoung Yan, U. Pittsburgh, “Self-assembly of chiral superstructures from rigid achiral constituents”
	3. Richard Sharp, CMU, Richard Sharp, CMU, “Toward simulation of the grain boundary effect on resistivity using Wigner-Fokker-Planck”
	4. Spencer Miller, CMU, “Surface oxide configurational correlation: Relating ab initio surface oxide energies across metal surfaces”
	5. Asad Hasan, CMU, “Mesoscale harmonic analysis of homogeneous dislocation nucleation”
10:45-11:00	Break
11:00-12:00	Session 2, Doherty 1212, Chair: Minyoung Lee (mylee@andrew.cmu.edu)
	1. Anant Kulkami, U. Pittsburgh, “First principles study of dehydrogenation reaction intermediates of complex metal borbohydrides”
	2. Fangfang Wang, U. Pittsburgh, “Development of a water model potential based on ab initio calculations of water clusters”
	3. Dan Sellan, U. Toronto, “The phonon Boltzmann transport equation: Applications to thin films”
	4. Byoungkoo Lee, CMU, “Simulation study of parameter effects on binding chemistry in crowded media”
12:15-1:15	Lunch, Scaife 224
1:30-2:45	Session 3, Doherty 1212, Chair: Joe Turney (jturney@andrew.cmu.edu)
	1. Marcela Madrid, PSC, “How to start computing on the Teragrid”
	2. Rich Alesi, CMU, “The role of substituent effects on the thermodynamic stability of carbon dioxide capture by tertiary amines”
	3. Drew Cheney, U. Penn., “A molecular dynamics study of a plate rigid wall waveguide"
	4. Kamran Karimi, CMU, “Internal stresses in bidisperse granular materials”
	5. Tamika Madison, U. Pittsburgh, “Calculating the mass spectrum from the ionization of formamide by metastable argon: An ab initio and RRKM study”
2:45-3:00	Break
3:00-4:00	Session 4, Doherty 1212, Chair: Eric Landry (elandry@cmu.edu)
	1. Glen Jenness, U. Pittsburgh, “A DF-DFT-SAPT investigation of the binding of water to coronene, dodecabenzocoronene: Implications for the water-graphite interaction”
	2. Minyoung Lee, CMU, “Investigation of oxygen embedment and surface restructuring on the Cu(100) surface by density functional theory calculations”
	3. Haijun Gong, CMU, “Computational models of protein sorting in the Golgi”
	4. Matt Labosse, U. Pittsburgh, “Development of a transferable reactive force field for cobalt”
4:00-5:00	Discussion and Wrap-Up