This workshop was supported in part by the Center from Simulation and Modeling, Univ. of Pittsburgh (www.sam.pitt.edu)
With this follow-up meeting, we hope to build on the success of the previous meeting by bringing together many of the former participants along with a new group of participants of international reputation.
In the last 20 years research on gas clathrate hydrates has accelerated due to the discovery of huge natural deposits of methane hydrate. A theoretical description of these species is difficult due to the fact that the details of their structure, stability and dynamics are controlled by a sensitive balance of hydrogen bonding of the lattice and weak interactions between the water lattice and the guest molecule. Only recently have theoretical methods advanced to the point so that they are useful for a first principles analysis of the data regarding these systems. The synergy between theory and experiment on these systems is still in its infancy. We propose to bring together 20-30 scientists who are working on problems for which the experimental-theoretical synergy may be expected to be advanced over the next several years. Experimentalists will present data for which theoretical modeling may be useful, and theoreticians will present the latest computational tools that can be applied to interpreting experiments. Speakers will be encouraged to speculate on which new work may be most useful for continued progress. Considerable time will be allotted for discussing which types of new data and calculations will be most useful for advancing the field. The participants will be chosen to include both acknowledged experts and novices to enhance opportunities for fresh insights to be held up to the scrutiny of existing knowledge.
Schedule of Presentations and Events
Sunday Evening
7:30-9:30 Attendee welcome and informal gathering at New Sheridan Historic Bar (not the hotel lobby bar, and not the not the Chop House Restaurant bar)
Monday Morning Session
7:30-8:30 Breakfast
8:30-8:45 Opening Remarks
9:00-9:45 John Ripmeester , Explorations of hydrate processes
10:00-10:45 Paul Devlin, Nucleation and crystallization of clathrate hydrates from aqueous- solution nanodroplets on a sub-second time scale
11:00-11:15 Coffee Break
11:15-12:00 Bjorn Kvamme, "Molecular simulations as a tool for multiscale modelling of phase transition kinetics"
Monday Afternoon Session
2:00-2:45 Mark Rodger, Hydrates and Hydrate Inhibitors - a modeller's perspective
3:00-3:45 David Wu, Clathrate Hydrate Nucleation from MD Simulations: Observations and Analysis of Molecular Ordering
4:00-4:15 Coffee Break
4:15-5:00 Valeria Molinero, "Mechanisms of nucleation and growth of clathrates studied through molecular simulations"
5:00-5:30 Group Discussion
Tuesday Morning Session
7:30-8:30 Breakfast
8:30-9:15 Sotiris Xantheas, Ab-initio studies of water cages: A bottom-up approach for building 3-D networks of structure I (sI) hydrate lattices
9:30-10:15 Felix Lehmkuehler, Formation of hydrates studied with x-ray scattering
10:30-10:45 Coffee Break
11:00-11:45 Chris Ratcliffe, The Application of Solid State NMR in the Study of Clathrate Hydrates
11:45-12:00 Group Discussion
Tuesday Afternoon
12:00-6:00 Free Time (6 hours)
Tuesday Evening
6:00-7:15 Town Talk at Telluride Intermediate School, Palm Theater:
"Coca versus Cocaine: How an ancient medicinal plant became a modern narcotic drug" by Carol Conzelman, Ph. D., Cultural Anthropology, University of Colorado and University of Denver Visiting Lecturer
Wednesday Morning Session
7:30-8:30 Breakfast
8:30-9:15 Werner Kuhs, Gas-water interactions at surfaces and interfaces
9:30-10:15 Tatiana Kuznetsova, Impact of solid surfaces on hydrate stability and reformation potential
10:30-10:45 Coffee Break
10:45-11:30 Soohaeng Yoo, Studies of hydrogen storage capacity in structure I (sI) hydrate lattices
11:45-12:00 Group Discussion
Wednesday Afternoon
12:00-6:00 Free Time ( 6 hours)
Wednesday Evening Session
6:30-7:15 Kenneth Jordan, Simulations of Gas Hydrates with Accurate Force Fields
7:30-7:45 Guozhen Zhang, TBA
8:00-9:30 Group Dinner (The Chop House, Cosmo, or La Marmotte)
Thursday Morning
Free Time until 2:00 p.m.
Thursday Afternoon
2:00-2:45 Kenneth Janda, TBA
3:00-3:45 Peter Kusalik, Exploring Crystal Formation and Growth of Gas Hydrates
4:00-4:15 Coffee Break
4:15-5:00 Yasuoka Kenji, TBA
Thursday Evening
6:00 Picnic (Sponsored by TSRC)
Friday Morning
7:30-9:00 Breakfast
9:00-9:45 Camille Jones, Dynamics of propylene oxide guests in type II clathrate hydrate
10:00-10:45 Ryuji Sakamaki, "Accelerating molecular simulations to investigate the properties of clathrate hydrate by using Graphic Processing Units"
11:00-11:15 Coffee Break
11:15-11:45 Peter Kusalik, Future Directions, (Group Discussion)
11:45-12:00 Workshop wrap-up
Telluride Intermediate School
725 West Colorado
Telluride CO 81435
| Participant | Organization | ||||
| Devlin, J Paul | Oklahoma State University | ||||
| Janda, Kenneth | University of California | ||||
| Jones, Camille | Hamilton College | ||||
| Jordan, Kenneth | Univ. of Pittsburgh | ||||
| Kuhs, Werner F | Univ. Goettingen | ||||
| Kusalik, Peter | University of Calgary | ||||
| Kuznetsova, Tatiana | University of Bergen | ||||
| Lehmkuehler, Felix | TU Dortmund | ||||
| Molinero, Valeria | University of Utah | ||||
| Ratcliffe, Christopher | National Research Council of Canada | ||||
| Rodger, Mark | University of Warwick | ||||
| Sakamaki, Ryuji | Keio University | ||||
| Wu, David | Colorado School of Mines | ||||
| Yoo, Soohaeng | Pacific Northwest National Laboratory | ||||
| Zhang, Guozhen | University of Pittsburgh | ||||