Search results for ""author royal society of chemistry""

The crystallisation phase transformation process and the resulting creation of crystalline materials from liquid phase precursors are central to the science and process engineering of materials in their broadest sense. Crystallisation involves two distinct stages: nucleation and growth. Due to the nano-scale size domain within which the nucleation process functions it is a much less understood process compared to the growth process. As a result, elucidating the fundamental physics and chemistry that govern the formation and structure of the nucleation supra-molecular transition state remains one of the truly unresolved 'grand challenges' of the physical sciences. Following the Nucleation - A Transition State to the Directed Assembly of Materials: Faraday Discussion (April 2015), this book brings together the growing body of theoretical and experimental work. It assesses recent progress in this field, highlights on-going challenges, and discusses future work still needed.

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The aim of this meeting is to bring together experts in complex fluids, ionic systems and soft condensed matter sharing a common interest in charged fluids. The meeting aims to discuss fundamental experimental and theoretical aspects of the physical chemistry of RTILs. Discussions will also examine the state-of- the-art of experimental and theoretical developments regarding thermodynamics, interfacial behaviour, microscopic structure and molecular dynamics of ionic liquids as well as highlighting emerging problems, identifying new research directions. The book aims to maximize the dissemination of this information whilst helping to promote the interest of young scientists and students allowing a forum for them to interact with experts in ionic and molecular soft condensed matter.

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The last ten years have seen a revolution in our understanding of the mechanisms of biological crystal growth. While it had long been assumed that crystallisation would occur by the same classical mechanisms which form the basis for most descriptions of crystallisation processes, it is now becoming apparent that this is not the case. There are a number of key observations which have changed our view of crystallisation mechanisms. While it had long been assumed that crystalline biominerals typically form by ion-by-ion growth, it is now recognised that they often precipitate via amorphous precursor phases. This is well established for calcium carbonate and there is growing evidence that biogenic crystalline calcium phosphate phases may form via an analogous route. Recent re-examination of the structure of many calcium carbonate biominerals is also suggesting that "non-classical" crystallisation pathways, where crystals grow from the assembly of precursor particles, may also be widespread. Significantly, these mechanisms are not unique to the biological world. Possibly partly inspired by the identification of these biogenic mineralisation strategies, there is currently great interest from the general crystal growth community in these new and controversial ideas. A number of studies on crystal nucleation have recently re-examined classical nucleation theory, and the observation of pre-nucleation clusters is a recurrent theme of great interest. This controversial result apparently contradicts classical nucleation theory which leads the subject of crystal nucleation and growth via assembly to demand attention. The Scientific Committee warmly invites you to take part in this thought-provoking Discussion and looks forward to welcoming you to Leeds.

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Ultrafast science has long been limited to the investigation of molecular processes. Over the past 10 years investigation of ultrafast processes has expanded to material science, including aspects relevant to the solid-state such as excitation of electrons in band structures and collective phonon excitation. Specific probes for electronic and structural reorganization, such as X-ray diffraction and ARPES, have been advanced. Furthermore, experimental techniques including XFEL science, THz science and various pump–probe methods, as well as the theoretical understanding of ultrafast, out-of-equilibrium and multiscale processes driven by light or THz excitation, have seen rapid development. This volume brings together a complementarity of internationally-leading experimental material scientists and theoreticians in this field to explore and exchange their ideas about the key aspects of ultrafast science, designing new ways to control materials and understanding transformation processes. The topics covered include: Material science: ultrafast transformation, electron-phonon coupling, multi-scale aspects Theory of out of equilibrium light-induced phenomena Optical excitation processes THz and laser field excitation processes

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The subject of bioinorganic chemistry is one of the most intellectually attractive and experimentally demanding frontiers in modern chemical science. The problems of this interdisciplinary field are some of the most fascinating at the interface of chemistry, biology, and medicine. This volume brings together world-leaders in the field of bioinorganic chemistry, interlinked with spectroscopic and computational/theoretical physical chemists, to discuss current mechanistic insights into the function of many metalloenzymes, as well as small molecule activation, the synthetic analogue approach to metalloproteins/enzymes, artificial enzymes, the therapeutic use of metal-ligand complexes and the methodologies (both experimental and theoretical) in this area of research. In this volume, the topics covered include: Small molecule activation and synthetic analogues Techniques for studying the kinetics and thermodynamics of metal-ligand exchange reactions Electron transfer, spectroscopy and theory Natural and artificial enzymes and medicinal aspects

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The areas of synthesis and catalysis are largely driven by non-covalent interactions, and it is therefore essential to understand, control, and manipulate them. Doing so would allow for the optimisation of the properties and functions of new catalysts across the length scales. The current challenges in this area include structure determination of reactive intermediates, ascertaining structure-activity relationships, modelling transient states in catalytic cycles, and developing processes for reliable synthesis of non-covalent systems. The format of Faraday Discussions facilitates in-depth, dedicated discussions between researchers from across the area of synthesis and catalysis. This allows for a wide range of valuable insights and perspectives on the leading areas of the field. This volume brings together internationally leading researchers in synthesis, materials and catalysis, particularly involving systems where non-covalent interactions are crucial. In this volume the topics covered include: The importance of non-covalent interactions in synthesis Understanding the structural and electronic changes within these catalytic systems Modelling and computational analysis of reactive sites Controlling the activity and selectivity of a synthetic catalyst by manipulation of the surroundings

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There has been exponential growth in the number of nanoporous framework materials reported in the scientific literature over recent years, with thousands of new metal–organic frameworks (MOFs), covalent organic frameworks (COFs), molecular framework materials, inorganic framework materials, and supramolecular frameworks. These novel families of materials open up new horizons in practically all branches of engineering, physics, chemistry, biology, and medicine. Many framework materials are based on relatively weak interactions (coordinative bonds, π−π stacking, hydrogen bonds, etc.), and present large numbers of intramolecular degrees of freedom. Evidence is accumulating that there is a propensity among these framework materials to display large-scale dynamic behaviour. These cooperative phenomena are very diverse both in terms of their microscopic origins and their macroscopic manifestations. This volume brings together internationally leading researchers to identify the open questions and challenges in this field as well as the best ways to address them. The topics covered include: Materials breaking the rules Advanced characterisation techniques: multi-scale, in situ and time-resolved Novel computational tools Toward complex systems and devices

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Silicon is the most important semiconducting material of the microelectronic industry. Bulk silicon does not exhibit good optical properties, however in the late 1980s good emission was observed and studied in a silicon-based material, porous silicon. Since then, a variety of luminescent silicon nanostructures have been investigated, but different results and interpretations have been reported in the literature regarding the origin of the luminescence of these structures. This Faraday Discussion explores new methodologies to synthesize and characterise luminescent silicon nanostructures, from porous silicon to nanocrystals and nanorods. Attention is devoted to the most promising applications of these systems in the fields of bioimaging, sensing and energy conversion (e.g., OLED and luminescent solar concentrators). Wet, dry, chemical, physical, thermal, out-of-equilibrium formation paths are related to the physics of the produced nanostructures and to the role of the matrix (interface) in which they are embedded. In this volume the topics covered include: Synthesis and functionalisation of silicon nanostructures Optical and electronic properties: from theory to experiments Silicon nanostructures for sensing and bioimaging Silicon nanostructures for energy conversion devices

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Over the last decade, an increasingly advanced understanding of nature’s light manipulation strategies has allowed scientists and engineers to design novel biologically inspired photonic materials for a wide range of applications. Recent research efforts have uncovered a truly astounding diversity of biological light management mechanisms that rely on various photonic structures, and there is much to be learnt from biological photonic structures for the design of advanced optical materials. Biological optical materials often create desirable synergies between quantum-optical, wave-optical, and ray-optical phenomena through a fine control of material structure and composition across all relevant length scales. Deciphering the origin of such synergies will allow scientists to emulate and improve upon them to solve challenges in optical technology development. This volume focuses on the most recent developments in this exciting and rapidly evolving field, assessing what we currently know about nature’s most intriguing light management techniques and reviewing strategies for deriving advantages from this knowledge in bio-inspired materials. More importantly, we also aim to identify current challenges and opportunities and derive a recommendation of how the field could be moving forward in the years to come. The topics covered in this volume include: Optics and photonics in nature Bio-inspired optics The role of structure: order vs disorder in bio-photonic systems The role of composition: natural materials vs synthetic composites

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Recently, groups from different fields have been making significant advances in creating the printing tools, chemical reactions, and analytical approaches for developing and studying 3D nanostructures composed of glycans and glycomimetics. This Faraday Discussion aims to bring these communities together in a single symposium to create a new language for approaching the challenge of carbohydrate-based biointerfaces, ranging from researchers who focus entirely on printing tools, surface chemistry, binding thermodynamics and glycobiology, and others whose nascent efforts to combine these are leading to groundbreaking new materials and a revolutionary understanding of these unconventional surface interactions, where multivalency and cooperativity have an outsized role. This symposium will show how chemistry, particularly the combination of physical and organic chemistry, will continue to drive advances in the field, and provide new approaches to understanding, and in turn, creating biomimetic materials with precisely controlled nanoscale structure in three dimensions. In this volume the topics covered include: Multidimensional micro- and nano-printing technologies Preparation of multivalent glycan micro- and nano-arrays Glycan interactions on glycocalyx New directions in surface functionalization and characterization

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Artificial photosynthesis is a process that converts solar energy into a renewable fuel, a so-called solar fuel. This rapidly developing and growing area addresses a global challenge of the 21st century: the transition from a fossil fuel-based to a sustainable economy. This field is cross-disciplinary, spanning biology and chemistry to physics and engineering, with physical chemistry at its core, essential to fundamentally understanding the underlying processes that enable light absorption, charge separation and efficient redox catalysis. Due to the dynamic pace and progress in artificial photosynthesis research we are now at a decisive stage where some of the fundamental questions have been answered and applications are becoming a reality. This volume brings together research from scientists with a broad set of expertise, aiming to find consensus on priorities in the future development of artificial photosynthesis research. It explores recent breakthroughs and contemporary challenges in the field within four key themes: Biological approaches to artificial photosynthesis Synthetic approaches to artificial photosynthesis Demonstrator devices for artificial photosynthesis Beyond artificial photosynthesis

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Photochemical reactions have tremendous scientific importance, ranging from photosynthesis to atmospheric reactions, and technologies such as sensors or displays. Due to the intrinsic complexity of photochemical reactions, they remain the least understood type of chemical process. Nonadiabatic dynamics, ultrafast time-scales, quantum effects and conical intersections are known to be important, but a detailed comprehension remains elusive. However, new experimental techniques capable of monitoring photochemical processes in unprecedented detail are appearing. Many of these techniques are being developed by research communities not traditionally concerned with photochemistry, but provide an opportunity to shed new light on photochemical dynamics. This Faraday Discussion brings together experimentalists and theoreticians working from different perspectives in the field. It provides the opportunity to identify how new techniques can complement each other, to address contention and controversy, and to propose future research.

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There is great interest in converting electricity overcapacity e.g. from renewables; from fuels such as hydrogen and synthetic gasoline; or for the conversion of nitrogen to ammonia. Solid oxide electrolysis offers a high efficiency route to these conversions utilising technology similar to solid oxide fuel cells. However, there are significant differences between electrolysis and fuel cell operation, and the fundamental aspects of electrolysis have received little attention. This Faraday Discussion brings together the research of leading scientists to address the fundamental aspects of solid oxide electrolysis. Research in this field could yield a new clean chemical industry, potentially allowing greater harvesting of renewables by storing excess energy in a more useful and higher energy density form than electricity.

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Organic semiconductors (OSCs), based on pi-conjugated molecules and macromolecules, are revolutionising the electronics industry. The most topical and potentially lucrative applications to date include organic light emitting diode (OLED) displays and lighting, organic photovoltaics (OPVs) and organic field effect transistors (OFETs). Applications for these technologies are varied and include sensing, medical diagnostics, artificial assemblies, computing and information and communication technologies. This discussion encompasses a range of topical subjects, centred on the theme of organic electronics and photonics, focussing on four specific topics: organic photovoltaics and energy, organic lasers, bioelectronics and sensors and molecular electronics, representing the most exciting developments in organic electronics research.

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There are several fundamental challenges that are yet to be resolved within the field of nanoalloys, including a comprehensive understanding of their structure and properties and how they can be used in the design of catalysts, nanomagnets and nano-optic devices. There is a need for theoretical models to be developed which can provide clues with regards to the preparation and potential applications of various nanoalloys in realistic environments. The unique format of the Faraday Discussions meetings enables in-depth discussions across the full scope of the field, offering new perspectives in their structures, properties and subsequent applications. This volume brings together leading experts from across the globe interested in bi- and multimetallic nanoalloys to explore and exchange ideas on recent developments and future possibilities. In this volume the topics covered are organised into the following themes: Nanoalloy structures Nanoalloy catalysis Magnetic and optical properties of nanoalloys Applications of nanoalloys

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This book discusses the contemporary techniques and the latest applications in the field of nucleation, growth, inhibition and dissolution of solids. It covers techniques, including diffraction, small angle scattering, probe microscopy, optical microscopy, crystallization techniques and both atomistic and meso-scale modelling methods; and applications, which consider inorganic materials, micro-porous and meso-porous materials, molecular crystals, biomaterials, minerals, semi-conductors and pharmaceuticals. It is a key point of reference for researchers working in related fields and offers a comprehensive guide to research and opinion in this area. Faraday Discussions document a long-established series of Faraday Discussion meetings which provide a unique international forum for the exchange of views and newly acquired results in developing areas of physical chemistry, biophysical chemistry and chemical physics. The papers presented are published in the Faraday Discussion volume together with a record of the discussion contributions made at the meeting. Faraday Discussions therefore provide an important record of current international knowledge and views in the field concerned.

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Developments in cryo-electron microscopy are creating new opportunities within structural biology and there is currently great interest in developing cryo-EM as a core tool for atomic level structural biology. Many structural techniques can give atomic or near atomic level information, but lack the ability to study proteins within a near-native environment, for example within a cellular compartment. Cryo-EM provides this opportunity, but despite the recent massive improvements in single particle cryo-EM, obtaining sub-2Å structural information is still a major challenge. Cryo-electron microscopy has undergone significant developments in microscope design, camera technology and data processing regimes, but there are significant challenges that remain and opportunities to explore, many of which must be tackled by the community as a whole, rather than by individual groups. For example, sample preparation is central to electron microscopy and is currently a significant bottleneck in many experiments, and there are significant problems with ensuring the integrity of the field in terms of dealing with inherently low signal-to-noise images. This volume brings together leading researchers from the UK and the international cryo-electron microscopy community to discuss current developments and new challenges in the field. In this volume the topics covered include: Sample preparation in single particle cryo-EM Pushing the limits in single particle cryo-EM Tomographic analysis, CLEM Map/model validation and machine learning in EM

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Atomically scaled “smart” devices, artificial intelligence, neuromorphic functions, alternative logic operations and computing, new memory storage paradigms, ultra-fast/bio-inspired/flexible/transparent/energy-efficient nanoelectronics – these contemporary concepts are driving forces for the progressive development of science and technology, mirroring societal expectations and solving its problems. Inspired by the concept of the memristor (memory + resistor), Redox-based resistive switching Random Access Memories (ReRAM) and Phase Change Memories (PCM) are thought capable of all these operations and functionalities. In addition, researchers aim to use these memristive systems to enable the fundamental properties of life, including order, plasticity, response to stimuli, metabolism, homeostasis, growth, and heredity or reproduction, based on the functionalities of biological systems. This volume, which brings together experts from industry and academia, will cover the fundamentals as well as specific demands and limitations in e.g. materials selection, processing, suitable model systems, technical requirements and the potential device applications, providing a bridge for terminologies, theories, models, and applications. The topics covered in this volume include: Electrochemical metallization ReRAMs (ECM) Valence change ReRAMs (VCM) Phase-change memories (PCM) Synaptic and neuromorphic functions

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Over the last decade or so, there has been immense progress in the development of tools, both experimental and theoretical, for probing the solid/fluid interface at the nanoscale. These advances open the way towards mechanistic understanding, and potentially prediction, of chemical processes occurring at this interface. Amongst the fields beginning to benefit from such effort is corrosion science, which is primarily concerned with degradation of metallic materials immersed in either liquid or gaseous environments. Thia Faraday Discussion focuses on the nanoscale interfacial chemical processes relevant to corrosion and its control. Corrosion science is becoming increasingly important as we move towards a world where every atom counts, e.g. in maintaining the performance of nano-devices, as well for ensuring sustainability through optimum use of natural resources.

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There is a rapid growth of interest in the use of renewable resources, and in particular bio-resources for the manufacture of future, sustainable chemicals and materials. This movement is encouraged by end-user concerns over security of supply, legislation forcing substitution of many common chemicals, new standards for bio-based products and consumer pressure. With increasing pressure around the world to move towards bio-based chemicals, it is essential that the bio-economy is underpinned with sound science and technology. This Faraday Discussion addresses some of the critical issues in this field by bringing together experts in different but complementary areas in the chemical sciences. The book explores topics such as how green chemistry can complement biotechnology in the production of chemicals and materials; catalytic technologies best suited for the biomass challenge; biomass conversion technologies; and whether existing bio-based chemicals and materials should be used or new molecules and processes created to deal with new components.

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Vibrational biomedical spectroscopy, near field methods and many aspects of associated biophotonics have advanced significantly in recent years. Diagnostic and prognostic tools based on these new technologies have the potential to revolutionise our clinical systems leading to improved patient outcome, more efficient public services and significant economic savings for healthcare providers and society. This meeting brings together scientists researching vibrational spectroscopy and the development of clinically relevant diagnostic tools to discuss the current challenges and emerging opportunities in this field.

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Catalysis is a core area of contemporary science posing major fundamental and conceptual challenges, while being at the heart of the chemical industry. At this discussion, we bring the catalysis community together to explore the modern methods used to design new catalysts and how these approaches can bridge across the disciplines of physical sciences and chemical engineering.

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Photochemistry and molecular photophysics have been highly active fields of research for more than half a century; however, during the last two decades synergistic advances in experimental technology and computational methodology have led to a renewed interest in understanding photochemistry and photophysics at the quantum level - photo-initiated quantum molecular dynamics. One of the grand challenges for the 21st century is to develop such a detailed understanding of energy flow in molecules, following the absorption of a photon, that we can begin to develop the knowledge and tools to control photochemistry. Photo-initiated quantum molecular dynamics is not only core fundamental science, it has potentially wide impact. Perhaps one of the most compelling reasons for developing a more detailed understanding of energy flow in molecules between light, electrons and chemical bonds, is to enable us to contribute to some of the challenges in designing light harvesting systems for clean energy generation thus addressing one of the big problems facing society. There are also important applications in fields such as photocatalysis, the design of efficient light-driven molecular devices for data storage and processing, and photomedicine.

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Food materials are unusual as soft matter. They are highly complex, operating on multiple length scales and phases and structured via multiple externally applied fields. A growing number of scientists are applying a soft matter physics approach to food science. This Faraday Discussion on Soft Matter Approaches to Structured Food will introduce and strengthen the concept of the soft matter approach to food scientists, and bring food scientists together with non-food experts (both experimental and theoretical) from the field of soft matter physics. The Discussion will allow for the exchange of views on state-of-the-art approaches like soft-glass rheology, multiscale/mesoscale simulation techniques, theories on slow dynamics, and driven soft matter systems. The Discussion will be held in the city of Wageningen in the Netherlands - one of the prime centres for food science in Europe. The Scientific Committee warmly invites you to take part in the Discussion and looks forward to welcoming you in Wageningen.

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Technical advances in probing surface chemistry with photoelectron spectroscopy under ambient pressures and at buried interfaces enables us to capture information on the chemical state under conditions close to real life applications. Meanwhile time-resolved XAS and XES provide the capability of capturing snapshots of the electronic structure of surface states in the femtosecond time regime allowing us to probe reaction pathways with unprecedented precision. There is also a transformation in access to these techniques. These new approaches are changing our understanding of surface chemistry in an extremely diverse range of applications, from device manufacture to in-vivo sensing to catalysis. It is very timely to consider this new knowledge emerging and explore the potential applications of these tools to other areas. Join international leaders in the field as they explore and exchange ideas about the key aspects of surface science, helping to develop the roadmap to shape the surface chemistry landscape for the years ahead. The topics covered include: In-situ methods: discoveries and challenges Buried interfaces Time resolved surface analysis (kinetic and molecular timescales) Future directions

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Crystallisation, the spontaneous arrangement of molecular building blocks into ordered solid particles, is a fascinating phenomenon. Understanding the dynamic, molecular-scale processes that underlie crystal nucleation and growth holds the key to designing the production of specific crystalline materials The ability to induce crystallisation how, when and where we want it is key to material synthesis. Such capabilities will transform industrial and environmental sectors, including healthcare, formulated products, oil and gas, water, mining and advanced materials. This Discussion focuses on the following four themes: Understanding crystal nucleation mechanisms: where do we stand? Growing crystals by design Controlling polymorphism Learning Lessons from Nature – the future of biomimetics

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There is much speculation about the chemistry occurring in astronomical environments, but without observation of such environments, speculation is without foundation. Observational astrochemistry is the foundation on which astrochemistry is built. It offers us a window into a world that would otherwise be beyond our reach. Chemical spectroscopy helps identify chemical species and probe their environments; gas-phase, surface, solid-state and photochemically-induced chemical processes drive the evolution of our galaxy and others; chemical evolution controls the formation of stars and planets; chemistry is the forerunner that brings us to the edge of biology and of life itself. This window to our universe is being opened more widely as a revolution in the observational capabilities available to astronomers is expected to continue through the 2020s and beyond. Join internationally leading experimental and theoretical scientists from across the fields of astronomy, chemistry and physics to explore and exchange ideas about our chemical understanding of the universe. The topics are organised into the following sections: Observational astrochemistry in the age of ALMA, NOEMA, JWST and beyond Laboratory astrochemistry of the gas phase Laboratory astrochemistry of and on dust and ices Computational astrochemistry

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Industrial-scale ammonia synthesis, as accomplished by the Haber–Bosch process, was a landmark achievement of the 20th century. However, as currently practiced, including feedstock generation, the process accounts for 1–2% of global energy demand and contributes significant fossil-fuel-based CO2 emissions. Accordingly, there is much contemporary interest in developing more sustainable ammonia synthesis routes which could, for example, be operated on the local scale employing renewable energy. The five themes of this Faraday Discussion unite different research communities around a topic of mutual interest and great societal importance, with particular emphasis placed upon the transfer of learning between the different themes. The discussion focuses on the following themes: Heterogeneous catalytic and chemical looping routes to N2 activation Electrocatalytic and photocatalytic routes to N2 activation Enzymatic N2 activation Homogeneous N2 activation Alternative routes to NH3 and its applications

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Graphene has extraordinary chemical and physical properties ensuring its use in opto-electronics, energy and biomedical applications. One of the greatest challenges is to develop and master chemical strategies for other 2D materials such as transition metal dichalcogenides. In nature one can find over 3000 layered compounds with different chemical compositions and structures holding diverse physical properties. This Faraday Discussion covers all areas related to other 2D materials' chemistry, spanning from their theoretical/computational prediction to their synthesis and functionalization yielding 2D and 3D systems with tailor-made physical properties - for composites, foams and coatings, membranes, (bio)sensing, (electro- and photo-)catalysis, energy conversion, harvesting and storage, (opto)electronics, nanomedicine and biomaterials. This volume brings together internationally leading researchers from across this intrinsically interdisciplinary field to focus on the following four key themes: 2D materials production and generation of functional inks Biomedical applications Applications in energy Applications in opto-electronics

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Heterogeneous catalysis is a core area of contemporary physical chemistry posing major fundamental and conceptual challenges. Catalysis lies at the heart of the chemical industry - an immensely successful and important part of the overall UK economy, and catalysis plays a crucial part in the production of 80% of all manufactured goods. Catalysis is a major theme in the chemical sciences and engineering that underlies much of the key research and teaching in these subjects. The reaction mechanisms of many commercial processes although successfully operated, are still a matter of debate and controversy, e.g. methanol synthesis and the Fischer–Tropsch process. Modern theoretical methods are now playing a central role in understanding reaction mechanisms and are starting to enable catalyst design. This volume brings together internationally leading researchers in this field to explore and exchange ideas concerning the key aspects of reaction mechanism studies and how this can drive the rational design of catalysts. In this volume, the topics covered include: Theory and reaction mechanisms Challenges of using advanced characterisation methods for in situ reaction mechanism studies Opportunities for understanding reaction mechanisms under flow conditions Dynamic catalytic systems on the border of heterogeneous/homogeneous catalysis

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Organometallic chemistry underpins the majority of homogeneous catalysis, which is used in a range of areas from the multi-tonne-scale synthesis of polymers to the discovery and preparation of high-value molecules, such as pharmaceuticals and agrochemicals. The development and/or optimisation of many of these catalytic applications crucially depends on the discovery and understanding of mechanistic processes in organometallic chemistry. As such, mechanistic investigations have played a key role in the field of organometallic chemistry since its early days, but the recent and rapid growth in transition-metal catalysed organic reactions, where fundamental mechanistic insight is frequently lagging behind synthetic developments, emphasises their contemporary importance. In addition, there have been many significant developments recently in the physical methods that can be used to gain mechanistic understanding in organometallic chemistry (e.g. NMR spectroscopic developments, such as new hyperpolarisation techniques, in-situ IR for reaction monitoring, novel methodologies for kinetic analysis, and novel computational approaches). This volume focusses on mechanistic studies coupled with novel experimental and computational methods and brings together experts with a wide range of interests and backgrounds, including those developing new physical methods for mechanistic investigations and the potential end users of these methods. In this volume, the topics covered include: Physical methods for mechanistic understanding Understanding unusual element–element bond formation and activation Computational and theoretical approaches for mechanistic understanding Mechanistic insight into organic and industrial transformations

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Ultrafast energy and charge transfer events dictate the functionality of a broad range of molecular, aggregate and nanomaterial systems. Impressive recent advances in the commercialisation of ultrafast laser technology and on many theoretical fronts, plus the societal emphasis on solar energy, have led to a surge of research in this community, encompassing spectroscopists, biophysicists, computational and theoretical chemists, physicists and materials scientists. Ambitions have evolved beyond studies of simple molecular systems, and increasingly focus on the underlying molecular mechanisms prevailing in nanomaterial, native protein and hybrid systems. Many working in this area share a common aim, to address and answer one of the most pressing issues currently facing the scientific community: the photophysics underlying efficient light capture, energy transport and efficient charge carrier generation, water splitting, photo-protection and photo-damage, proton transfer and/or molecular re-organisation. This volume discusses the following themes: Energy and charge-transfer in natural photosynthesis Photovoltaics and bio-inspired light harvesting Photo-induced electron transfer Photo-protection/photo-damage in natural systems

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This volume will focus on the chemistry, physics and material sciences contributions toward the rapidly evolving field of artificial water channels. The development of synthetic biomimetic artificial water-channels and pores is key for a better understanding of the natural function of protein channels. It is hoped to offer new strategies to generate highly selective, advanced materials for water purification systems. While synthetic chemists have produced sophisticated architectures able to confine water clusters, most water channel based work is being conducted with natural protein channels as selectivity components, embedded in the diverse arrays of bio-assisted artificial systems. Experimental results have demonstrated that natural biomolecules can be used as bio-assisted building blocks for the construction of highly selective water transport through artificial channels. Moving to simpler water-channel systems offers a chance to better understand mechanistic and structural behaviours and to uncover novel interactive water channels that might parallel those in biomolecular systems. In this volume the topics covered include: Structure and function of natural proteins for water transport Biomimetic water channels The modelling and enhancement of water hydrodynamics Applications to water transport systems

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The quantum mechanical properties of small molecules provide the basis for our quantitative understanding of chemistry and a testing ground for new theories of molecular structure and reactivity. With modern methods, small molecular systems can be investigated in extraordinary detail by high-resolution spectroscopic techniques in the frequency or the time domains, and by complementary theoretical and computational advances. This combination of cutting-edge approaches provides rigorous tests of our understanding of quantum phenomena in chemistry. The chemical properties of small molecules continue to present rich challenges at the chemistry/physics interface since these molecules exhibit properties in isolation, and interact with their environments, in ways that are not yet fully understood. The coupled electronic and nuclear motions may lead to complex structural or dynamical features that can now be observed experimentally. From a theoretical point of view, these features can only be explained if the quantum nature of the atomic nuclei is considered together with the possible couplings between nuclear and electronic degrees of freedom. New developments, from both the theoretical and experimental side, are urgently needed if the properties of small molecules are to be optimally exploited in future technological, engineering and biological applications of outstanding importance. This Faraday Discussion will address the quantum dynamical properties of small molecules, both in isolation where extraordinarily detailed and precise measurements and calculations are now emerging, and when embedded in complex media such as molecular clusters, quantum fluids and bulk liquids. The Discussion will appeal to researchers working on both isolated and confined molecular systems. This volume covers four main themes: Precise Characterisation of Isolated Molecules Quantum Dynamics of Isolated Molecules Molecules in Confinement in Liquid Solvents Molecules in Confinement in Clusters, Quantum Solvents and Matrices

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Carbon nanomaterials have a unique place in nanoscience owing to their exceptional electrical, thermal, chemical and mechanical properties and have found application in areas diverse as composite materials, energy storage and conversion, sensors, drug delivery, field emission devices and nanoscale electronic components. Conjugated carbon nanomaterials cover the areas of carbon nanotubes, fullerenes and graphene. Carbon nanotubes continue to gain attention and have impacted many fields and the number of potential applications continues to grow. The chemistry of carbon nanotubes, control over electronic properties and the assembly of nanotube devices are particularly active areas. Work in fullerenes has renewed vigour with significant advances in the field of superconductivity, thin films and supramolecular assembly being made over the last few years. Graphene is perhaps the newest of the carbon nanomaterials and promises to be a very active field. Already since its 'isolation' in 2004 it has grabbed the attention of the chemistry, materials and physics communities. It promises to rival carbon nanotubes in terms of properties and potential applications with the number of publications rising from ca. 130 in 2005 to ca. 2,800 in 2010. The discussion covers three key areas: carbon nanotubes, fullerenes and graphene which although look very different have much, often unrealised, common ground. Much of the work on carbon nanotubes has origins in fullerene research and now graphene is building on carbon nanotube work.

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Over the last three years, there has been an increase in the range of ionic liquids utilised and significant advances in our understanding of the fundamental aspects of these materials. Therefore, the time is apt for Faraday Discussions to provide a foundation for future fundamental challenges and theories that need to be developed to move the subject area forward. This meeting follows on from Faraday Discussion 154 held in 2011 and discusses a range of topics, such as ionicity, structure, electrochemistry, phase behaviour, and introduce areas which were only emerging at that point, such as interactions with liquid and solid interfaces. Ionic liquids have been the focus of intense research over the last 20 years because of their remarkable potential for applications coupled to favourable environmental properties. Ionic liquids are also a medium whereby the nature of the complex interactions (Coulombic, van der Waals and hydrogen bonding) provides a liquid whose structure and properties can be tuned by the choice of the cation and anion wherein reactions are likely to be distinct in terms of activity and selectivity profiles compared with common molecular solvents.

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Gaseous ion spectroscopy generally couples mass spectrometry with a class of high-resolution laser spectroscopy, providing a route for studying the intrinsic chemical and physical properties of isolated ions. The isolation of the molecular ion of interest from its native environment is important to decouple the influence of the surroundings from the intrinsic properties. The effect of the environment can then be incrementally re-introduced through studies of sequentially solvated clusters, which allow the interaction with solvent molecules with the ion to be studied on the molecular level. The field of gaseous ion spectroscopy has the potential to impact a wide range of chemical, physical and biological problems and it has seen a rapid diversification in the past decade with the application of different ion sources, cryogenic ion traps, and new light sources such that this potential impact is rapidly being realised. This Faraday Discussions volume focusses on experimental and theoretical ion spectroscopy, highlighting the latest innovations and applications in the field. These range from the IR spectroscopy and anion formation mechanism of molecules in the interstellar medium, to the intrinsic structure of catalytic centres in chemical reactions, to the ultrafast dynamics of bioactive chromophores, to exotic ionic systems such as Coulombic crystals and dipole-bound anions. This volume provides a roadmap of where the field is and what the challenges will be over the next 5-10 years and beyond. It covers four main themes: Controlling internal degrees Pushing resolution in frequency and time Going large(r) Exotic systems

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The global generation of power depends heavily on coal-fired power plants, and industrial processes such as the production of cement or iron emit CO2 as an intrinsic part of the process. As fossil fuels will remain part of the global energy mix for some time, developing carbon capture and storage technologies is becoming increasingly important for reducing carbon emissions. Topics covered include a review of the technologies likely to be deployed in the first generation of carbon capture and storage plants; potential technologies for CO2 capture, such as metal-organic frameworks and nanoparticle-organic hybrid materials; recent advances in modelling, including thermodynamic theories; and end uses for CO2, such as fuels, building materials and plastics. This Faraday Discussion brings together researchers working on new potential carbon capture materials and processes, physical properties of CO2 and gas mixtures, carbon dioxide utilisation and process engineers looking at incorporating new technologies into viable carbon capture and storage processes.

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This volume focuses on assessing recent progress in our general understanding of coherence and control in chemistry and defining new avenues for future research. The prospect of exploiting quantum interference to direct the outcome of a chemical reaction is known as coherent control. Over the last twenty years or so, many schemes to exploit the coherence property of laser light have been proposed to exert such control over molecules, and in the last decade or so these have become realisable through advances in laser and pulse shaping technology. Many practical demonstrations of molecular coherent control, with applications ranging from laser cooling of molecules to chemically selective bond breaking or the generation of coherent x-ray light through high harmonic generation, have been made. We now also know that many photochemical reactions of fundamental importance in biology appear to exploit quantum coherence in order to transfer energy efficiently to do work rather than dissipate the energy as heat. This volume brings together experimentalists and theoreticians working in all areas of physics and chemistry who have an interest in probing and controlling chemical interactions at the quantum resolved level.

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There is currently significant interest in exploring and identifying new inorganic solar energy conversion systems based on Earth-abundant non-toxic materials for future sustainable energy applications and technologies. Developments in emergent inorganic absorbers are closely tied to the ability of researchers to correlate and predict device performance from structural and optical properties. The understanding of material structure and bonding and their effect on performance are key to developing guiding principles for design and screening of inorganic photovoltaic materials. Progress toward such understanding is facilitated by state-of-the-art tools for structural and electronic characterisation of semiconductor materials and interfaces, as well as device design and performance analysis. Further insight is provided by computer modelling and simulations. This volume brings together internationally leading scientists working in areas of material design and modelling, structural and electronic characterisation, and device design and performance analysis, to explore and exchange ideas on emerging inorganic thin-film photovoltaics based on Earth abundant non-toxic materials. In this volume, the topics covered include: Indium-free CIGS analogues Bulk and surface characterisation techniques of solar absorbers Novel chalcogenides, pnictides and defect-tolerant semiconductors Materials design and bonding

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Carbon dioxide (CO2) utilisation is an important part of ongoing activities to reduce greenhouse gas emissions in which CO2 is converted to commercially viable products, such as chemicals, polymers, building materials and fuels. Once activated it can be transformed into a valuable resource for chemical feedstocks, intermediates and value-added products. Since the 2015 Faraday Discussion on CO2 utilisation, there has been a rapid rise in research output globally, together with increased commercialisation. This interdisciplinary volume seeks to collate the developments made across science and engineering, with a view to seeing how further advancements can be made. In this volume, the topics covered include: Thermal catalytic conversion Accelerated mineralisation Life cycle and upscaling Emerging technologies

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Iontronics is a newly emerging field of research that studies the science and technology of electronic properties and functions controlled by the movement and arrangement of ions, such as Na+, Cl- or Ca2+. The driving forces in iontronics include electric, diffusive and convective forces due to the presence of fluid flows. This multidisciplinary field lies at the interface between physics, chemistry, electronic engineering and even biological sciences. The coupling between charge and fluid transport has found a wide range of applications, from signal transduction to energy generation or storage, flexible electronics, healthcare-related devices, membrane technology, and imaging at the nanoscale. This volume brings together internationally leading researchers in this new interdisciplinary field to explore and exchange ideas on the physical and chemical principles underlying these phenomena, and the advances in both fundamental research and industrial applications. In this volume the topics covered include: Iontronic coupling Iontronic dynamics Iontronics under confinement Iontronic microscopy

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Density functional theory (DFT) is today’s most widely used method for practical computational electronic structure calculations across chemistry, physics and materials science. It is not only the first choice for running simulations, but it has also delivered an alternative view-point for thinking about the electronic structure of an enormous range of molecular and solid state systems. Fuelled by a rapid increase in computational power and the advent of linear scaling technologies the systems to which DFT may be applied have become ever larger, more complex and more diverse. This rapid growth in the range of problems that may be subjected to computational study has often highlighted new challenges for DFT methodologies in terms of accuracy, speed and scope, spurring many new developments in the field. This Faraday Discussions volume is for chemists, physicists, materials scientists and applied mathematicians who develop new density-functional methods and rely on this approach as a key tool in their research. By discussing the latest cutting edge developments and their relative merits this volume should help bring these new methods to practical application quickly and effectively. It focuses on the following four themes: New density-functional approximations and beyond Challenges for large scale simulation Strong correlation in density-functional theory New approaches to study excited states in density-functional theory

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Structure determination of molecules contained within unresolved complex mixtures represents an unsolved question that continues to challenge physical and analytical chemistry. Most naturally occurring systems can be characterised as complex mixtures. These can be broadly divided according to the molecular sizes of their constituents, into mixtures of small or large molecules; the focus of this volume is on the former. While large molecules such as biomacromolecules, industrial polymers, or solid matrices are outside of the scope of this volume, the processes that are used in analysing the data originating from these studies may be of interest. Small molecule mixtures include environmental matrices (such as soil, dissolved organic matter, organic molecules contained in atmospheric aerosol particles, or crude oil), biofluids, and man-made mixtures of small molecules such as food, beverages or plant extracts. These systems are generally classed as “complex mixtures” or “unresolved complex mixtures (UCM)”, emphasising our current inability to separate their individual components. The techniques best positioned to tackle such mixtures experimentally include mass spectrometry, chromatography, NMR spectroscopy, or new alternative techniques, including combinations of the above methods. For the most part, people who work on the analysis of complex mixtures are driving the progress in exploiting new methodologies and their creative combinations. In this volume, the topics covered include: Dealing with complexity: latest advances in mass spectrometry and chromatography High-resolution techniques, from high-resolution mass spectrometry to NMR spectroscopy Data mining and visualisation Future challenges and new approaches

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Light induced chemical and physical processes in small organic-/inorganic-/bio-molecules have been a subject of experimental and theoretical research for several decades. Recent advances in high resolution spatio-temporal techniques have offered detailed understanding of excited state processes in small molecules. In sharp contrast, however, information on electronic processes in biomolecules such as isolated proteins and DNA (and their complexes) is still in its infancy. Though extremely complicated to uncover, knowledge of photo-excited state processes of such biomolecules in the cellular/biological context is the eventual goal of scientists working in these areas. Photochemical and photophysical processes in biomolecules are intimately involved in a multitude of functional processes, that include vision, photosynthesis, molecular recognition, gene replication, etc., and can be utilized in areas such as photodynamic therapy. Such processes in DNA are also of interest to both the biological and materials communities as memory devices and structural building blocks. In this volume, the topics covered include: Light induced charge and energy transport in nucleic acids and proteins Photocrosslinking between nucleic acids and proteins Light induced damage and repair in nucleic acids and proteins Bionanophotonics

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Elements Top TrumpsTM is an entertaining, fast-paced chemistry card game. With eye-catching imagery and fascinating facts about the elements, it’s a great way to have fun and learn about the elements. Recommended for children aged 7-14, the game can be played by two or more players. Each of the 30 cards represents an element. Players compare numerical properties of the elements (melting point, density, price, discovery date and the size of the atom) and choose the category they think will win. Elements Top Trumps is created by the Royal Society of Chemistry in partnership with Winning Moves Ltd, the makers of Top TrumpsTM. This product is sold in packs of six. Individual purchases are also available.

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Elements Top TrumpsTM is an entertaining, fast-paced chemistry card game. With eye-catching imagery and fascinating facts about the elements, it’s a great way to have fun and learn about the elements. Recommended for children aged 7-14, the game can be played by two or more players. Each of the 30 cards represents an element. Players compare numerical properties of the elements (melting point, density, price, discovery date and the size of the atom) and choose the category they think will win. Elements Top Trumps is created by the Royal Society of Chemistry in partnership with Winning Moves Ltd, the makers of Top TrumpsTM. This product is also available in packs of six.

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Anisotropy at the nanoscale is a critical factor in the mechanical, optical, electronic, and magnetic properties of nanoparticles. Many unusual properties of colloidal materials arise due to heterogeneous spatial confinement of electrons, plasmons and electric fields around the particles. As the field of nanoparticle synthesis and application matures, there is an increasing need for the design of novel and more complex nanosized objects. In particular, the incorporation of multiple functionalities, the directionality of such functions, and the incorporation of lower or higher dimensional order have great relevance and interest for biomolecule detection, diagnosis and therapeutic medical applications. This Faraday Discussion brings together chemists, physicists, theoreticians, engineers, and biomedical researchers to discuss the use of anisotropy as a tool to design, organize and provide special functions to nanoparticles. It explores the synthesis, formation mechanisms and novel characterization tools of anisotropic nanoparticles; the preparation and properties of particles with two or multiple domains; and biomedical applications.

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