calque

Workshops

WaterEurope

June 12, 2014 to June 14, 2014
Location : ZCAM, Zaragoza, Spain

Organisers

  • Livia E. Bove (CNRS and UPMC, Paris, France and EPFL, Lausanne, Switzerland)
  • Giancarlo Franzese (University of Barcelona, Spain)
  • Jordi Marti (Universitat Politècnica de Catalunya-Barcelona Tech, Spain)

Supports

   CECAM

   ZCAM

Agence Nationale de la Recherche

Description

UPDATED INFORMATION for all ATTENDEES (june, 9 th.):
 
The schedule of buses to/from Zaragoza downtown (Hotel Palafox, Hotel Petronila) is at section 'FILES'

The Book of Abstracts and Final Program can be dowloaded from section 'FILES'.
 
REGISTRATION has been CLOSED
 
Maximum size allowed for posters: A0 in portrait's layout.
 
ZCAM can help you with the booking of your Hotel room at some hotels in Zaragoza. Right now, Hotel Palafox is already full. However, there are some free rooms at hotels Melia (besides Palafox) and in Hotel Palafox Goya (two streets away from Palafox). To avoid problems, it is strongly recommended that all attendees book their rooms as soon as possible -> For Hotel booking, please contact directly with ZCAM secretary Ms. Beatriz Antolí at: (bantoli@unizar.esby communicating your Name, Check-In and Check-Out dates. The requests will be satisfied on a first come, first served basis.

At the same time, please, proceed with the early bird registration fee payment (100 €) within May 22 th. After this deadline, the regular fee (200 €) will be requested.

The payment should be done via bank transfer to the following account:

Fees: 100 EUROS within May 22 th.; 200 EUROS after May 22 th.
Bank: IBERCAJA
Name of account holder: Universidad de Zaragoza
IBAN: ES56 2085 0111 7403 3108 9474
SWIFT: CAZRES2Z

VERY IMPORTANT: Each participant must include his/her name in the bank transfer in order to confirm the payment. The name of your University/Research Center alone is not enough.

Program: The conference will start at 8:00 on Thu. 12 and end at 12:55, Sat. 14.

Lunches: During the conference, on days 12 and 13, the participants will be able to purchase tickets for the lunches at the university campus canteen for 6 € each.
 
Social Dinner: A social dinner with a cost of 50 €/person will be organized on Fri. 13. Please, communicate to ZCAM secretary (Beatriz Antolí, bantoli@unizar.es) your interest. The payment will be collected by the secretary on site.
 
Venue: The workshop will take place at the Zaragoza Scientific Center for Advanced Modeling (ZCAM). Address: Campus Actur, C/Mariano Esquillor s/n, Edificio I+D, 50018 Zaragoza (Spain)
 
ZCAM hosts complementary information (accommodation, how to reach, etc.)
at: http://www.z-cam.es/view_activity.php?num=83
 
Scientific Committee:
Livia Bove
Athena Coustenis
Giancarlo Franzese
Elvira Guàrdia
Gerhard Hummer
Thomas Loerting
Jordi Martí
Marco Saitta
James Skinner 

Description:
Water is, undoubtedly, the most important and, arguably, the most fascinating liquid of all. A number of its peculiar properties are now well understood, but many of them are still remaining elusive. Given the relevance that water has in most of biological and chemical processes, improving its knowledge is essential for the development of a wide variety of areas, from physics, chemistry, geophysics, biology, atmospheric chemistry, food science, cryoscience, water treatment, electrocatalysis, biomedicine, to mention a few. 

Europe has a large scientific community focusing on studying the properties of water from different standpoints and CECAM has organized several successful workshops related to modeling water under different conditions, including a seminal one in 1972 (CECAM Workshop on Molecular Dynamics and Monte Carlo on Water) organized by Berendsen, or more recent ones focused on specific aspects of water science. However, differently from other international communities, Europe lacks an initiative dedicated to bringing together water scientists from different areas involved in water science and to strength their synergy for a multidisciplinary approach to the understanding of water complexity. 

WaterEurope aims to fill this space and gives a stage for European water researchers to seed and foster new collaborations among scientists coming from different backgrounds and sharing the same multidisciplinary interests about water and its uncommon properties. We believe that a European-based meeting gathering a significant number of the leading scientists working on theory, simulation and experiments involving water in different branches of science becomes thus mandatory. We think that the state of the art in this field requires a close collaboration among theories and experiments. To this goal, we propose to invite to this workshop also the leading experts in the main experimental fields involving water science in order to promote interaction with theorists and cross-fertilization.

Despite its importance and countless studies, the behavior of water remains poorly understood with respect to simple fluids [1]. Water shows more than sixty anomalies. For example, its diffusion increases with increasing pressure and its density decreases with decreasing temperature below 4 C, allowing ice to float on liquid water and lakes to freeze from the top. Water has, also, an extraordinary capacity to absorb heat, essential for regulating the temperature of engines, of our body and of our planet. Living beings need water because it is involved in most biological processes: in the metabolism of nutrients and their transport to the tissues, in the disposal of cellular waste, and in the communication between cells. Enzymes and proteins need to be suspended in solution to change their conformation and to adopt their active structures, and water governs the rate of recognition that proteins, nucleic acids and membranes have of ligands and drugs, fundamental for drugs design [2]. Our failure in fully understanding the behavior of water is one of the main limitations we have in predicting protein structures, protein-protein interactions and proteins-folding rates [3,4]. Water activity is important in determining food shelf-life and safety and is essential in the majority of food processing techniques [5].

Water is ubiquitous in the Universe and its several phases, from glassy to ultradense ones, can be found from comets tails to planetary interiors. Contrary to what we could think, water does not freeze easily at 0 C and tends to stay liquid at moderately negative temperatures. How far below 0 C water can remain liquid in a supercooled, metastable state depends on several conditions, being liquid, e.g., at -37 C in clouds drops [6]. On the other hand, water is a polymorph with more than 16 crystal forms of ices, and is a polyamorph with at least three forms of amorphous ice [7]. Water crystallization can be inhibited by the presence of interfaces, charges or under confinement [8]. For example, liquid water hydrating proteins has been found at temperatures as low as -123 C [9] and the dynamics of protein hydration water can be studied at temperatures far below -100 C [10], leading to controversial experimental interpretations [11,12].
 
Confined water is of fundamental importance in biological, geological and technological processes, such as water filtering by nanoscale graphene membranes or carbon nanolayers [13], and for disciplines such as electrochemistry and photocatalysis [14-16]. The confinement of water in quasi-one or two dimensions is leading to the discovery of new and controversial phenomena in experiments [17] and simulations [18]. Differences between water properties at hydrophobic and hydrophilic interfaces have important implications in applications such as microfluidics or the development of biomaterials, where water produces a hydrophilic pressure that favors the adherence of bone grafts [19]. Water mobility in aqueous solutions of proteins with trehalose is key to understand the cryoprotective mechanisms that microorganisms, such as yeasts, and multicellular organisms, such as tardigrades, adopt under conditions of extreme drought [20].

Water diffusion at pressures of a few GPa, typical of the transition zone of the Earth's mantle, has strong incidence on the processes governing volcanic eruptions and intermediate ddepth seismicity [21]. Furthermore, computer simulations at pressures of several GPa predicted new exotic phases of water characterized by peculiar dynamical behavior, as free rotation of water molecules (plastic phase) [22] or proton free diffusion (superionic phase) [23]. Their characterization is essential in order to interpret observations and develop reliable models of planetary interiors [24].                            

References

[1] P. Ball, Water — an enduring mystery. Nature 452, 7185, 291–292, 03 (2008)

[2] P. Schmidtke, F. J. Luque, J. B. Murray, and X. Barril, Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design, J. Am. Chem. Soc. 133, 18903–18910 (2011)

[3] P. L. Freddolino, C. B. Harrison1, Y. Liu, and K. Schulten, Challenges in protein-folding simulations, Nature Phys. 6, 751–758 (2010)

[4] G. Franzese, V. Bianco and S. Iskrov, Water at interface with proteins. Food Biophys. 6, 186–198 (2011)

[5] D. Champion, C. Loupiac, D. Simatos, P. Lillford, P. Cayot, Structural Relaxation During Drying and Rehydration of Food Materials—the Water Effect and the Origin of Hysteresis, Food Biophys. 6, 160–169 (2011)

[6] W.L. Rosenfeld, D. Woodley, Deep convective clouds with sustained supercooled liquid water down to -37.5◦C. Nature 405, 440–442 (2000)

[7] T. Loerting, M. Bauer, I. Kohl, K. Watschinger, K. Winkel, and E. Mayer, Cryoflotation: Densities of Amorphous and Crystalline Ices, J. Phys. Chem. B 115, 14167–14175, (2011)

[8] F. Mallamace, M. Broccio, C. Corsaro, A. Faraone, U. Wanderlingh, L. Liu, C.-Y. Mou and S. H. Chen, The fragile–to–strong dynamic crossover transition in confined water, nuclear magnetic resonance results. J. Chem. Phys. 124, 161102 (2006)

[9] G. Schiró, F. Natali and A. Cupane, Physical Origin of Anharmonic Dynamics in Proteins: New Insights From Resolution-Dependent Neutron Scattering on Homomeric Polypeptides, Phys. Rev. Lett. 109, 128102 (2012)

[10] M.G. Mazza, K. Stokely, S. E. Pagnotta, F. Bruni, H. E. Stanley, and G. Franzese, More than one dynamic crossover in protein hydration water, Proc. Natl. Acad. Sci. USA 108, 19873–19878 (2011)

[11] S. Cerveny, J. Colmenero and A. Alegría, Comment on “Pressure dependence of fragile-to-strong transition and a possible second critical point in supercooled confined water”, Phys. Rev. Lett. 97, 189802 (2006)

[12] A.K. Soper, Density minimum in supercooled confined water, Proc. Natl. Acad. Sci. USA 108, E1192 (2011)

[13] D.R. Paul, Creating New Types of Carbon-Based Membranes, Science 335, 413 (2012).

[14] M.C. Gordillo and J. Martí, Hydrogen bond structure of liquid water con®ned in nanotubes, Chem. Phys. Lett. 329, 341–345 (2000)

[15] J. Carrasco, A. Hodgson and A. Michaelides, A molecular perspective of water at metal interfaces, Nature Mater. 11, 667–674 (2012)

[16] C. E. Nebel, A source of energetic electrons, Nature Mater. Published online: 30 June 2013

[17] L. Guillemot, T. Bibena, A. Galarneaub, G. Vigierc, and E. Charlaix, Activated drying in hydrophobic nanopores and the line tension of water, Proc. Natl. Acad. Sci. USA 109, 19557 (2012)

[18] M. Whitby, and N. Quirke, Fluid flow in carbon nanotubes and nanopipes, Nature Nano 2, 87 (2007)

[19] L.F. Boesel and R.L. Reis, The effect of water uptake on the behaviour of hydrophilic cements in confined environments, Biomaterials 27, 5627–5633 (2006)

[20] D. Corradini, E. G. Strekalova, H. E. Stanley, and P. Gallo, Microscopic mechanism of protein cryopreservation in an aqueous solution with trehalose, Sci. Rep. 3, 1218; DOI:10.1038/srep01218 (2013).

[21] L.E. Bove, S. Klotz, T. Strassle, M. Koza, J. Teixeira, and A.M. Saitta, Phys. Rev. Lett., 111, 185901 (2013).

[22] J. L. Aragones, C. Vega, Plastic crystal phases of simple water models, J. Chem. Phys. 130, 244504 (2009)

[23] C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, M. Parrinello, Superionic and Metallic States of Water and Ammonia at Giant Planet ConditionsScience, 283, 44 (1999)

[24] S. Klotz, L. E. Bove, T. Strässle, T. C. Hansen and A. M. Saitta, The preparation and structure of salty ice VII under pressure, Nature Materials (2009).