Discussion topics will include:
- structure of liquid water
- analysis of X-ray and neutron scattering experimental data
- vibrational spectroscopy of liquid water
- structure of aqueous interfaces
- spectroscopy of aqueous interfaces
- development of theoretical approaches to model the structure and spectra
of liquid water and interfaces.
Funding & Sponsorship Of This Workshop Was Generously Provided By:
The Office of Naval Research,
The Center for Biophysical Modeling and Simulation – University of Utah
The University of Crete
Administrative Office, Region of Crete
Sunday, June 22nd, 2008
Afternoon Arrival & Check-in
17:00 – 18:00 Registration
18:00 – 21:00 Welcome Reception / Dinner
Monday, June 23rd, 2008
Morning Session
Session Chair: Theofanis N. Kitsopoulos – University of Crete
8:00 – 8:15 General Remarks / Information / Logistics (incl. accompanying persons)
Greg Voth / Sotiris Xantheas
8:15 – 8:30 Welcome Address
Theofanis Kitsopoulos – University of Crete
8:30 – 9:15 The pH Of The Liquid Water Surface: Selective Adsorption Of Hydroxide And Hydronium
Richard Saykally – University of California, Berkeley
9:15 – 10:00 Second Harmonic And Sum Frequency Studies Of Equilibrium And Time Dependent Processes At Aqueous Interfaces
Ken Eisenthal – Columbia University
10:00 – 10:15 Coffee Break
10:15 – 11:00 Vibrational Spectroscopy Of Water Interfaces
Ron Shen – University of California, Berkeley
11:00 – 11:45 Water At Hydrophobic Surfaces: Insights Gained From A Combined Experimental And Theoretical Approach
Geraldine Richmond – University of Oregon
11:45 – 12:30 Why Ducks Don't Need A Towel: Dynamics Of Water Around Hydrophobes
Huib Bakker – FOM Institute for Atomic and Molecular Physics
12:30 – 13:30 Lunch Break
13:30 – 16:00 Free Time
Afternoon / Evening Session
Session Chair: Francesco Paesani – University of Utah
16:00 – 16:45 Ab Initio Quantum Mechanical Charge Field Molecular Dynamics: A Non-Parametrised First-Principle Approach To Liquid Systems Including Composite Solutes
Bernd Rode – University of Innsbruck
16:45 – 17:30 Electric Field Fluctuations At The Air-Water Interface
Phillip Geissler – University of California, Berkeley
17:30 – 18:15 Influence Of Concentration And Anion Size On The Hydration Of H+ Ions And Water Structure
Maria Antonietta Ricci – University of Roma III
18:30 – 21:00 Dinner
Tuesday, June 24th, 2008
Morning Session
Session Chair: Sotiris S. Xantheas – Pacific Northwest National Laboratory
8:15 – 9:00 Quantum Effects On The Structure Of Water
Alan Soper – Rutherford Appleton Laboratory
9:00 – 9:45 New Experimental X-Ray Studies Of Bulk Water; Indications Of Spatially Separated Two Structural Motifs
Anders Nilsson – Stanford University
9:45 – 10:30 Theoretical And Experimental Investigations Of Bulk Water And Water At Biological Interfaces
Teresa Head-Gordon – University of California, Berkeley
10:30 – 10:45 Coffee Break
10:45 – 11:30 Ultrafast Bulk And Interfacial Melting Of Ice, Investigated By Time-Resolved Infrared Spectroscopy
Alfred Laubereau – Technical University of Munich at Garching
11:30 – 12:15 Theoretical Simulation Of X-Ray And Vibrational Spectroscopy Data On Bulk Liquid Water
Lars G. M. Pettersson – University of Stockholm
12:15 – 13:00 Is Nuclear Quantization Important To Understand The Behavior Of Water?
Francesco Paesani – University of Utah
13:00 – 13:45 Lunch
13:45 – 14:30 Free Time
14:45 Bus Leaves Hotel
15:00 – 18:00 Visit Of The Archaeological Site Of Knossos
18:30 – 21:00 Dinner
Wednesday, June 25th, 2008
Morning Session
Session Chair: James L. Skinner – University of Wisconsin
8:15 – 9:00 Time-Resolved Dynamics Of Charge-Transfer-To-Solvent States In Anion Clusters
Dan Neumark – University of California, Berkeley
9:00 – 9:45 Accommodation Of Excess Electrons And Protons By Water Clusters
Ken Jordan – University of Pittsburgh
9:45 – 10:00 Composite And Asymmetrically Solvated Ions In Solution
Thomas Hofer –University of Innsbruck
10:00 – 10:15 Coffee Break
10:15 – 11:00 Pump-Probe Studies Of Isomer Interconversion In H-Bonded Clusters
Mark Johnson – Yale University
11:00 – 11:45 Solvation And Reactivity Of OH Radicals In Aqueous Systems
Bruce Garrett – Pacific Northwest National Laboratory
11:45 – 12:30 The Excess Proton In Water: Past Predictions And New Discoveries
Greg Voth – University of Utah
12:30 – 13:30 Lunch Break
13:30 – 16:00 Free Time
Afternoon / Evening Session
Session Chair: Thomas S. Hofer – University of Innsbruck
16:00 – 16:45 Vibrational Spectroscopy And Hydrogen Bonding In Bulk Water, At The Liquid/Vapor Interface, And In Salt Solutions
Jim Skinner – University of Wisconsin
16:45 – 17:30 Structure And Dynamics Of Water At The Interface Of Phospholipid Membranes
Roberto Righini – University of Florence
17:30 – 17:45 Solution Structure Of NaNO3 In Water: Diffraction And Molecular Dynamics Simulation Study
Szabolcs Bálint – Hungarian Academy of Sciences
18:30 Bus Leaves Hotel
19:00 – 22:30 Conference Banquet At “Boutaris” Winery
Thursday, June 26th, 2008
Morning Session
Session Chair: Gregory A. Voth – University of Utah
8:15 – 9:00 Computer Simulation Studies Of Water/Hydrocarbon And Water/Surfactant Interfaces
Branka Ladanyi – Colorado State University
9:00 – 9:45 Water In Nonpolar Pores And Protein Cavities
Gerhard Hummer – National Institutes of Health
9:45 – 10:00 Molecular Dynamics Study Of Water Adsorbed On Mixed Self-Assembled Monolayers As Proxies For Atmospheric Organic Surfaces
Martina Roeselová – Academy of Sciences of the Czech Republic
10:00 – 10:15 Coffee Break
10:15 – 11:00 Liquid And Glassy Water In Nano-Scale Confinement
Pablo Debenedetti – Princeton University
11:00 – 11:45 Nanophase Segregation In Super-Cooled Aqueous Solutions Driven By Water Polyamorphism
Valeria Molinero – University of Utah
11:45 – 12:30 Models For Describing The Interactions Between Water Molecules
Sotiris Xantheas – Pacific Northwest National Laboratory
12:30 – 13:30 Lunch Break
13:30 – 16:00 Free Time
Afternoon / Evening Session
Session Chair: Martina Roeselová – Academy of Sciences of the Czech Republic
16:00 – 16:45 Peculiar Structural And Dynamic Properties Of Interfacial Water
Marie-Claire Bellissent-Funel – LLB (CEA-CNRS), Saclay
16:45 – 17:30 Trapping Proton Transfer Intermediates In The Disordered H-Bonded Network Of Cryogenic Hydrofluoric Acid Solutions
Patrick Ayotte – Sherbrooke University
17:30 – 17:45 The Nature Of Contact Ion-Pair Acid Dissociation Intermediates In Water: A Computational Infrared Spectroscopy Approach
Radu Iftimie – University of Montreal
19:00 – 22:00 Greek Night At “Elia” Restaurant (Fodele Beach Hotel)
Friday, June 27th, 2008
Morning Session
Session Chair: Richard J. Saykally – University of California, Berkeley
8:00 – 8:45 Balancing Local Order And Long-Ranged Interactions In The Molecular Theory Of Liquid Water And Its Interfaces
Lawrence Pratt – Tulane University
8:45 – 9:30 Specific Ion Effects At Air-Water And Surfactant-Water Interfaces
Doug Tobias – University of California, Irvine
9:30 – 10:15 Hydrophobic To Hydrophilic Hydration Of Solutes And Interfaces
Shekhar Garde – Rensselaer Polytechnic Institute
10:15 – 10:30 Coffee Break
10:30 – 11:15 Analyzing Intermolecular Interactions From Electronic Structure Calculations And The Nature Of The Water-Water Hydrogen Bond
Martin Head-Gordon – University of California, Berkeley
11:15 – 12:00 Ab-Intio Simulations Of Water In Contact With Non-Polar Surfaces
Giulia Galli – University of California, Davis
12:00 – 12:30 Concluding Remarks
12:30 – 13:30 Lunch Break
14:00 Departure
Saturday, June 28th, 2008
Optional 1-day trip to Santorini