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Water & Aqueous Solutions
Gordon Research Conference

Fundamental Properties and Real Applications of Water: A Ubiquitous and Enigmatic Substance

Dates

July 31 - August 5, 2016

Location

Holderness School
Holderness, NH

Organizers

Chair:
Nancy E. Levinger

Vice Chair:
Alenka Luzar

Meeting Description

"Delicious is a drink of cool water when you are very, very thirsty" from The Search for Delicious by Natalie Babbitt

From popular culture to basic science, water and its solutions feature prominently. Indeed, our fascination with water ranges from epic films chronicling the devastating impact of tidal waves and floods, to the misery of water drop torture, to the basic properties that lend water its critical role in our lives. The ubiquity of water and its role in all living things makes it arguably the most important substance on Earth. The unique properties of this minuscule molecule – one of the smallest polyatomics – have piqued the curiosity of scientists worldwide. We strive to understand how and why water influences the biological molecules responsible for life. We work to develop models that inform us about how water interacts with other materials, molecules, surfaces and more. We devise experiments that probe both individual and collective behavior of water in its many phases. The more we learn, the more we realize we still do not understand.

Beginning as the GRC on "Structural Aspects of Water and Aqueous Solutions" in 1970, the "Water and Aqueous Solutions" GRC has focused on molecular to macroscopic aspects of water. As indicated by the following program, this meeting blends state-of-the-art experimental and theoretical results about water, from basic principles – isolated gas phase molecules and clusters and development of fundamental methods for calculating water properties – to applications of water in biology and biology in water, interactions at surfaces, charged particles in water, water in the environment, water in extreme environments, and beyond. This year's meeting will feature a balance of chemistry and physics, participation from scientists worldwide, combination of established researchers and up-and-coming scientists, along with theoretical and experimental work, this meeting has provided a fabulous venue for scientists to share their latest ideas about this ubiquitous, but complex substance – water.

A two-day Gordon Research Seminar (GRS), focused on the same topic, will precede this conference. The GRS is exclusively for graduate students and postdocs, organized by co-chairs Jana Hladikova and Sebastian Busch.

As in past years, this GRC will also include short talks by graduate students and postdocs, selected from the GRS and posters presented at the meeting.

Related Meeting

This GRC was held in conjunction with the "Water & Aqueous Solutions" Gordon Research Seminar (GRS). Refer to the associated GRS program page for more information.

Contributors

Final Meeting Program

Sunday
2:00 pm - 9:00 pmArrival and Check-in
6:00 pmDinner
7:30 pm - 7:40 pmWelcome / Introductory Comments by GRC Site Staff
7:40 pm - 9:30 pmWater Properties from Fundamental Studies
Discussion Leader: Francesco Paesani (University of California, San Diego, USA)
7:40 pm - 7:45 pmOpening Remarks
7:45 pm - 8:00 pmIntroduction by Discussion Leader
8:00 pm - 8:30 pmMichael Duncan (University of Georgia, USA)
"Cation-Solvent Clusters Studied with Selected Ion Infrared Spectroscopy: A Molecular View of Solvation"
8:30 pm - 8:45 pmDiscussion
8:45 pm - 9:15 pmJames Skinner (University of Wisconsin-Madison, USA)
"The Mystery of Water, Three-Body Interactions, and the Liquid-Liquid Critical Point"
9:15 pm - 9:30 pmDiscussion
Monday
7:30 am - 8:30 amBreakfast
8:30 amGroup Photo
9:00 am - 12:30 pmHow Water Drives Biology
Discussion Leader: Klaas Wynne (University of Glasgow, United Kingdom)
9:00 am - 9:30 amJoan-Emma Shea (University of California, Santa Barbara, USA)
"Role of Aqueous Solutions in Regulating the Aggregation of Intrinsically Disordered Peptides"
9:30 am - 9:45 amDiscussion
9:45 am - 10:15 amSteven Corcelli (University of Notre Dame, USA)
"DNA Hydration: A Perspective from MD Simulations of Solvation Dynamics and Vibrational Spectroscopy"
10:15 am - 10:30 amDiscussion
10:30 am - 11:00 amCoffee Break
11:00 am - 11:30 amFabio Sterpone (Institut de Biologie Physico-Chimique, France)
"Toward Microscopic Simulations of Proteins in Cell-Like Environments"
11:30 am - 11:45 amDiscussion
11:45 am - 12:15 pmGregory Voth (University of Chicago, USA)
"Water Mediated Proton Transport in Proteins: A Remarkably Complex and Collective Phenomenon"
12:15 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmExtreme Environments
Discussion Leader: Pablo Debenedetti (Princeton University, USA)
7:30 pm - 7:45 pmIntroduction by Discussion Leader
7:45 pm - 8:15 pmLivia Bove (CNRS / Université Pierre-et-Marie-Curie, France)
"Exploring New Phenomena in Salty Water Under Extreme Conditions"
8:15 pm - 8:30 pmDiscussion
8:30 pm - 9:00 pmSotiris Xantheas (Pacific Northwest National Laboratory, USA)
"Water in Extreme Environments: Modeling of Clathrate Hydrates and Structure and Speciation of Water Around Multivalent Metal Cations"
9:00 pm - 9:15 pmDiscussion
9:15 pm - 9:25 pmTianshu Li (George Washington University, USA)
"The Duality of Ice Nucleation: Thermodynamically 'Simple' Yet Molecularly Complex"
9:25 pm - 9:30 pmDiscussion
Tuesday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmWater in the Environment
Discussion Leader: Cari Dutcher (University of Minnesota, USA)
9:00 am - 9:30 amValeria Molinero (University of Utah, USA)
"What Determines the Structure of Ice in Clouds?"
9:30 am - 9:45 amDiscussion
9:45 am - 10:15 amMargaret Tolbert (University of Colorado, USA)
"Going Through a Phase: Loss of Aerosol Water upon Contact"
10:15 am - 10:30 amDiscussion
10:30 am - 11:00 amCoffee Break
11:00 am - 11:30 amDennis Hore (University of Victoria, Canada)
"Interplay Between Water and Adsorbate Structure at Solid-Liquid Interfaces"
11:30 am - 11:45 amDiscussion
11:45 am - 12:15 pmAlexander Kolesnikov (Oak Ridge National Laboratory, USA)
"Dynamics of Water Under Ultra-Confinement"
12:15 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmWater Interactions: Playing with Others
Discussion Leader: Damien Laage (École Normale Supérieure, France)
7:30 pm - 7:45 pmIntroduction by Discussion Leader
7:45 pm - 8:15 pmMartina Havenith (Ruhr University Bochum, Germany)
"Introduction to THz Calorimetry: Hydration of Hydrophobic Surfaces"
8:15 pm - 8:30 pmDiscussion
8:30 pm - 9:00 pmDouglas Tobias (University of California, Irvine, USA)
"Ions and Acid-Base Chemistry at Aqueous Solution-Air Interfaces"
9:00 pm - 9:15 pmDiscussion
9:15 pm - 9:25 pmJulia Ortony (Massachusetts Institute of Technology, USA)
"Water Dynamics from the Surface to the Interior of a Supramolecular Nanostructure"
9:25 pm - 9:30 pmDiscussion
Wednesday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmTouching Water: Surfaces and Interfaces
Discussion Leader: Heather Allen (Ohio State University, USA)
9:00 am - 9:30 amFranz Geiger (Northwestern University, USA)
"The World's Thinnest Proton Channel"
9:30 am - 9:45 amDiscussion
9:45 am - 10:15 amAmber Krummel (Colorado State University, USA)
"Exploring the Vibrational Response of Cyanate in Mixed Solvent Environments"
10:15 am - 10:30 amDiscussion
10:30 am - 11:00 amCoffee Break
11:00 am - 11:30 amM. Scott Shell (University of California, Santa Barbara, USA)
"Coarse-Grained Models of Water, Aqueous Solvation, and Hydrophobic Interactions"
11:30 am - 11:45 amDiscussion
11:45 am - 12:15 pmMinhaeng Cho (Korea University, South Korea)
"Graph Theory and Time-Resolved IR Studies of Water Structures in Various Solutions"
12:15 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:00 pm - 7:30 pmBusiness Meeting
Nominations for the Next Vice Chair; Fill in Conference Evaluation Forms; Discuss Future Site and Scheduling Preferences; Election of the Next Vice Chair
7:30 pm - 9:30 pmThe Love-Hate Relationship of Water with Charges
Discussion Leader: Dominik Horinek (University of Regensburg, Germany)
7:30 pm - 7:45 pmIntroduction by Discussion Leader
7:45 pm - 8:15 pmPavel Jungwirth (Czech Academy of Sciences, Czech Republic)
"Exploring Hydrated Electrons in Non-Conventional and Conventional Ways: From Alkali Metal Explosions to Non-Explosive Ways"
8:15 pm - 8:30 pmDiscussion
8:30 pm - 9:00 pmSylvie Roke (École Polytechnique Fédérale de Lausanne, Switzerland)
"Electrolytes Induce Long-Range Orientational Order and Free Energy Changes in the H-Bond Network of Bulk Water"
9:00 pm - 9:15 pmDiscussion
9:15 pm - 9:25 pmTimothy Marin (Benedictine University, USA)
"Vacuum Ultraviolet Spectroscopy of the Lowest-Lying Electronic State in Sub-Critical and Supercritical Water"
9:25 pm - 9:30 pmDiscussion
Thursday
7:30 am - 8:30 amBreakfast
9:00 am - 12:30 pmNucleation and Ice
Discussion Leader: Dor Ben-Amotz (Purdue University, USA)
9:00 am - 9:10 amIntroduction by Discussion Leader
9:10 am - 9:40 amMary Jane Shultz (Tufts University, USA)
"Ice: Common Solid We Hardly Know"
9:40 am - 9:55 amDiscussion
9:55 am - 10:25 amSapna Sarupria (Clemson University, USA)
"Elucidating Ice and Gas Hydrate Nucleation Mechanisms Using Large-Scale Rare Event Simulations"
10:25 am - 10:40 amDiscussion
10:40 am - 11:10 amCoffee Break
11:10 am - 11:25 amRan Drori (New York University, USA)
"New Insights into the Interaction Between D2O Ice and H2O"
11:25 am - 11:30 amDiscussion
11:30 am - 11:45 amYuqing Qiu (University of Utah, USA)
"Effect of Static and Dynamic Mismatch in the Heterogeneous Nucleation of Ice"
11:45 am - 11:50 amDiscussion
11:50 am - 12:05 pmRobert Seidel (Helmholtz-Zentrum Berlin, Germany)
"Photoelectron Angular Distributions from Liquid Water and Aqueous Solutions: Effects of Electron Scattering"
12:05 pm - 12:10 pmDiscussion
12:10 pm - 12:25 pmShelby Straight (University of California, San Diego, USA)
"Exploring Electrostatic Effects on the Hydrogen-Bond Network of Liquid Water Through Many-Body Molecular Dynamics"
12:25 pm - 12:30 pmDiscussion
12:30 pmLunch
1:30 pm - 4:00 pmFree Time
4:00 pm - 6:00 pmPoster Session
6:00 pmDinner
7:30 pm - 9:30 pmFrom Water Molecules to Water Issues in the Real World
Discussion Leader: Veronica Vaida (University of Colorado Boulder, USA)
7:30 pm - 7:45 pmIntroduction by Discussion Leader
7:45 pm - 8:15 pmPeter Rossky (Rice University, USA)
"Understanding Hydration on a CPU Budget: Painting by the Numbers"
8:15 pm - 8:30 pmDiscussion
8:30 pm - 9:00 pmMaureen McCarthy (University of Nevada, Reno, USA)
"Water in the West: Where the Molecules Flow to Dry Land"
9:00 pm - 9:15 pmDiscussion
9:15 pm - 9:25 pmGeneral Discussion
9:25 pm - 9:30 pmClosing Remarks
Friday
7:30 am - 8:30 amBreakfast
9:00 amDeparture
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