Centre for Molecular Water Science White Paper A pan-European Research Initiative CMWS Centre for Molecular Water Science White Paper May 2021 CMWS | White Paper | May 2021 This White Paper describes the scope of the Centre for Molecular Water Science (CMWS), a collaborative, cross-disciplinary research initiative that shall use a highly dedicated laboratory infrastructure, the most advanced experimental techniques, leading theory/simulation tools and forefront photon facilities to answer the most important questions in molecular water science. The key scientific challenges, preliminary work, objectives, methodologies and infrastructural needs for five major scientific research areas (pillars) have been identified during the past three years by a group of more than 140 scientists from more than 15 countries. The results are compiled and summarised in this document. This task would not have been possible without the continued support from the host laboratory Deutsches Elektronen-Synchrotron DESY in Hamburg (Germany). Special thanks to the Chairman of the DESY Board of Directors, Prof. Helmut Dosch, and the Director in charge of Photon Science, Prof. Edgar Weckert. CMWS Coordination and Editorial Team Gerhard Grübel, Melanie Schnell, Claudia Goy, Felix Lehmkühler and Sadia Bari 3 CMWS | White Paper | May 2021 Table of Contents Executive Summary .............................................................................. 7 I. Introduction ...................................................................................... 8 II. The Centre for Molecular Water Science (CMWS) ....................... 12 II.1 The Science Portfolio of CMWS ......................................................................................... 13 II.2 The Role of CMWS in the European Landscape ............................................................... 18 II.3 The Early Operation Phase ................................................................................................. 20 III. The Science Case for CMWS ......................................................... 21 III.1 Fundamental Properties of Water ...................................................................................... 23 III.1.1 Scientific Challenges and State of the Art ................................................................... 24 III.1.2 Preliminary Work and Competences ........................................................................... 28 III.1.3 Objectives .................................................................................................................... 30 III.1.4 Methodologies ............................................................................................................. 32 III.1.5 References................................................................................................................... 34 III.2 Water in Climate-, Astro-, and Geo-Sciences .................................................................... 39 III.2.1 Scientific Challenges and State of the Art ................................................................... 40 III.2.2 Preliminary Work and Competences ........................................................................... 45 III.2.3 Objectives .................................................................................................................... 46 III.2.4 Methodologies ............................................................................................................. 48 III.2.5 References................................................................................................................... 50 III.3 Water in Energy Research and Technology ...................................................................... 57 III.3.1 Scientific Challenges and State of the Art ................................................................... 58 III.3.2 Preliminary Work and Competences ........................................................................... 61 III.3.3 Objectives .................................................................................................................... 65 III.3.4 Methodologies ............................................................................................................. 66 III.3.5 References................................................................................................................... 68 III.4 Real-Time Chemical Dynamics ........................................................................................... 75 III.4.1 Scientific Challenges and State of the Art ................................................................... 76 III.4.2 Preliminary Work and Competences ........................................................................... 78 III.4.3 Objectives .................................................................................................................... 80 4 CMWS | White Paper | May 2021 III.4.4 Methodologies ............................................................................................................. 82 III.4.5 References................................................................................................................... 84 III.5 Water in the Molecular Life Sciences ................................................................................ 89 III.5.1 Scientific Challenges and State of the Art ................................................................... 90 III.5.2 Preliminary Work and Competences ........................................................................... 95 III.5.3 Objectives .................................................................................................................... 98 III.5.4 Methodologies ........................................................................................................... 100 III.5.5 References................................................................................................................. 101 IV. Infrastructure and Organisation ................................................. 109 IV.1 CMWS Infrastructure ......................................................................................................... 109 IV.1.1 The Science Campus Bahrenfeld .............................................................................. 109 IV.1.2 CMWS Office and Laboratory Building ...................................................................... 109 IV.1.3 Infrastructure and Competence Hubs ........................................................................ 110 IV.2 Governance ........................................................................................................................ 112 IV.3 Timeline ............................................................................................................................... 113 Glossary ............................................................................................ 114 Author List (in Alphabetic Order) .................................................... 115 Affiliation List .................................................................................... 118 List of Figures ................................................................................... 120 Acknowledgement ............................................................................ 122 5 CMWS | White Paper | May 2021 6 CMWS | White Paper | May 2021 Executive Summary Water, Energy, Health and Environment are than 45 groups have expressed their continued strongly interconnected. Addressing the challen- interest via Letters of Intent (LoI). Scientific colla- ges that humanity faces today, such as climate borations have already been started within an change, the need for carbon-free energy produc- Early Science Programme (ESP) co-funded by tion via green hydrogen, pandemic diseases and DESY and the CMWS partners. Closer collabo- the need for universal access to clean water, is rations are in the process of being defined via key for the survival of our societies and our planet. Memoranda of Understanding (MoU), collabora- The detailed molecular understanding of the role tion contracts, the build-up of a CMWS pre- of water in the underlying physical, chemical and paration and characterisation laboratory on the biological processes is prerequisite for sustain- Bahrenfeld Science Campus, and the implement- able solutions. tation of the first infrastructure hubs. The Centre for Molecular Water Science (CMWS) A declared goal of the initiative is to locate a brings together key experts from Europe and central part of the science activities in a new across the world, and from different areas of Research Centre on the Bahrenfeld Campus in water-related sciences, with the common goal of Hamburg, Germany, under the leadership of delivering a detailed molecular understanding of DESY as host laboratory and coordinating part- the various structures, phenomena and dynamic ner. It will provide space for about 15 research processes in water and water interfaces that are groups and a dedicated laboratory infrastructure. relevant for green-energy technologies, health The Centre will be surrounded by de-centralised and environment. In a series of workshops and infrastructure hubs on other sites providing com- general meetings, the science concept has been plementary or further specialised capabilities, like developed by the CMWS consortium consisting of e.g. NMR and laboratory-based spectroscopy more than 140 scientists worldwide. The results techniques. Pivotal to the concept is