DOCSLIB.ORG

Energy of the Future?

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Energy of the Future? SHELL HYDROGEN STUDY ENERGY OF THE FUTURE? Sustainable Mobility through Fuel Cells and H2 SHELL HYDROGEN STUDY ENERGY OF THE FUTURE? INTRODUCTION 4 1 THE ELEMENT HYDROGEN 6 Sustainable Mobility through Fuel Cells and H2 SHELL WUPPERTAL INSTITUT Dr. Jörg Adolf (Project Lead) Prof. Dr. Manfred Fischedick (Supervision) Dr. Christoph H. Balzer Dr. Karin Arnold (Project Coordination) Dr. Jurgen Louis Dipl.-Soz.Wiss. Andreas Pastowski Dipl.-Ing. Uwe Schabla Dipl.-Ing. Dietmar Schüwer www.shell.de www.wupperinst.org 3 2 STORAGE & TRANSPORTATION SUPPLY PATHWAYS 20 11 PUBLISHED BY Shell Deutschland Oil GmbH 22284 Hamburg + – 9 SUMMARY 62 4 ENERGY & ENVIRONMENTAL BALANCES APPLICATIONS 28 SCENARIOS FOR FUEL CELL VEHICLES 57 MOBILITY APPLICATIONS REFUELLING STATION VEHICLE OWNERSHIP 38 COSTS 47 INFRASTRUCTURE 51 STATIONARY ENERGY 6 APPLICATIONS 35 8 7 5 Design & Production: Mänz Kommunikation INTRODUCTION Shell Hydrogen Study Hard copies of the Shell Commercial Vehicle Study, the Shell Passenger Car Scenarios (both also as an English summary) and the Shell/BDH Domestic Heating Study (only in German) can be ENERGY OF THE FUTURE? ordered via [email protected]. Over the years Shell has produced a number of scenario dedicated business unit, Shell Hydrogen. Now, in cooperation studies on key energy issues. These have included studies on with the Wuppertal Institute in Germany, Shell has conducted important energy consumption sectors such as passenger cars a study on hydrogen as a future energy source. and commercial vehicles (lorries and buses) and the supply of as part of a compound. If hydrogen is to What are the main conversion methods develops models, strategies and instruments The study looks at the current state of hydrogen supply path- energy and heat to private households, as well as studies on be used as an energy source in a future involved in using hydrogen for energy for transitions to sustainable development. ways and hydrogen application technologies and explores the the state of and prospects for individual energy sources and hydrogen energy economy, then first of all purposes? Alongside the mobility applica- Its work centres on the way in which potential and prospects for hydrogen as an energy source in fuels, including biofuels, natural gas and liquefied petroleum its origin needs to be clarified: Where does tions for hydrogen technology, are there challenges in terms of resources, climate the global energy system of tomorrow. The study focuses on gas. hydrogen occur? From which materials and any stationary applications for hydrogen as and energy influence and are influenced the use of hydrogen in road transport and specifically in fuel how can it be produced, and using what a source of energy? by the economy and society. The “Future Shell has been involved in hydrogen production as well as in cell electric vehicles (FCEVs), but it also examines non-automo- technical processes? If a future energy Energy and Mobility Structures” research The focus of this study is the issue of research, development and application for decades, with a tive resp. stationary applications. economy is to be sustainable, the way in group, which was involved in the study, is sustainable mobility through fuel cells and which it is generated is key. So what are concerned in particular with the transition hydrogen (H ). When we think of hydrogen the advantages and disadvantages of the 2 to sustainable structures from a technical / – as was interest in novel energy forms. and mobility, fuel cell electric vehicles, HYDROGEN – RESEARCH OBJECTIVES various hydrogen supply pathways? structural and systems analytical point of in particular passenger cars, are what A PROMISING ELEMENT Nevertheless, issues around sustainability, AND KEY QUESTIONS view. climate protection and environmental Highly developed energy systems rely come to mind. But hydrogen and fuel cells More than 100 elements are known in Shell scenario studies present facts, trends protection began to have a growing influ- increasingly on electricity as a secondary can be used by other means of transport The project leader and coordinator of the chemistry, over 90 of which occur naturally. and prospects on specific key energy ence on energy supply policy. This sparked energy source. Electricity has many too. Therefore, the aim of this study is to Shell Hydrogen Study on behalf of Shell Elements are substances which cannot issues in a compact form. As in the a new interest in hydrogen as a clean and advantages as an energy source, but some give an overview of the technical state of was Dr. Jörg Adolf. The scientific coordina- be broken down into simpler substances previous Shell studies on passenger cars, sustainable energy option. disadvantages too: it can generally only and prospects for hydrogen and fuel cell tor on behalf of the Wuppertal Institute was and from which all other substances are commercial vehicles, domestic heating be directly stored in small amounts and for technology in all transport sectors, including Dr. Karin Arnold. She was supported by formed. Hydrogen is an element – but not Over the past two decades, the energy and individual energy sources and fuels, short periods of time, and its transportation non-road means of transport. Andreas Pastowski and Dietmar Schüwer. just any element. Hydrogen is the smallest debate has been and is still dominated by the initial focus is on providing an expert is mostly grid-based. Chemical energy The work was carried out under the and lightest of all elements. Hydrogen was analysis and assessment of a subject. After assessing the technological maturity other energy sources – such as natural gas, storage via hydrogen could represent an scientific supervision of Professor Manfred the first element created in space after the of motor vehicles and passenger cars in biofuels/biomass and electricity. Throughout There has certainly been plenty of alternative or an important supplement to Fischedick. Big Bang. And it is the first element in the particular, we look at the costs and cost- this period, however, intensive research and discussion and reporting on hydrogen, existing energy stores. If hydrogen is to periodic table in modern chemistry. effectiveness of hydrogen mobility as an development in hydrogen-related technolo- and it is an exceptionally simple element. The following authors at Shell also con- play a part in the energy system of the important decision-making criterion, as well th gies has continued. Nonetheless, hydrogen At the same time, however, hydrogen is tributed to the scientific preparation of the Hydrogen was discovered in the 18 future, the possibilities for storing and trans- as the development of a hydrogen supply has so far failed to gain commercial not a familiar product, especially among study: Dr. Jurgen Louis, regarding technical century as a flammable gas. Important porting hydrogen need to be analysed. infrastructure. Finally, since hydrogen- acceptance either generally or in individual technologies for producing and using end users who are accustomed to petrol and scientific questions about hydrogen In the past, debate about the use of hydro- powered vehicles are only viable if th application areas as a new energy source. and electricity. So far, any experience of and fuel cell technology, Uwe Schabla, hydrogen were developed in the 19 and they can be operated more sustainably Owing to high capital investment costs and hydrogen is limited largely to its use as a gen has centred above all on automobility. regarding stationary fuel cell applications, early 20th century. Even then, its potential than today’s vehicles, we use scenario a long useful life of energy infrastructure, feed material in chemical production and But hydrogen usage cannot be and is not and Dr. Christoph H. Balzer, regarding the for the energy industry was recognised. techniques to estimate and assess possible as a technical gas in industry. limited to transport applications. In new preparation of energy and greenhouse gas We now know that hydrogen has a very it takes considerable time for new energy energy and environmental balances for technologies there are often synergies balances and scenario techniques. high specific energy content (calorific or sources to capture a significant share of the future fuel cell passenger car fleets. For that reason one of the most important between different applications, and these heating value). In some contemporary energy market. aims of the Shell Hydrogen Study is need to be taken into account when In addition, many other experts, decision visions of the future, hydrogen played a to provide basic information about the After decades of R&D as well as testing, it is looking at learning curves and economies AUTHORS AND SOURCES makers and stakeholders from science, busi- prominent role as an energy source. element and about the use of hydrogen as legitimate to ask: Is hydrogen the energy or of scale of (new) technologies. And when it Shell worked closely with the German ness and politics were consulted during the an energy source. The first purpose of the Hydrogen was given new impetus in the at least an important energy of the future? comes to the use of scarce resources (like research institute and think-tank Wuppertal preparation of the Shell Hydrogen Study. study is to give an overview of the special 1960s by space travel, which relied heavily And, if so, when and how could hydrogen energy and fuels), competing uses need Institute to produce the Shell Hydrogen Shell would like to take this opportunity to properties and advantages of hydrogen. on hydrogen as an energy store, and in the develop into a leading energy source in to be considered. This raises the following Study. Back in 2007 the Wuppertal Insti- thank all concerned for their contribution 1970s as a consequence of the energy the global energy system? The intent of Hydrogen is one of the ten most common question: What (other) fundamental tute examined and evaluated the concept and cooperation.
Load more

Recommended publications
  • 1 Introduction Agata Godula-Jopek
    1 1 Introduction Agata Godula-Jopek We find ourselves on the cusp of a new epoch in history, where every pos- sibility is still an option. Hydrogen, the very stuff of the stars and our own sun, is now being seized by human ingenuity and harnessed for human ends. Charting the right course at the very beginning of the journey is essential if we are to make the great promise of a hydrogen age a viable reality for our children and a worthy legacy for the generations that will come after us. Jeremy Rifkin [1]. Hydrogen is being considered as an important future energy carrier, which means it can store and deliver energy in a usable form. At standard temperature and pressure (0 ∘C and 1013 hPa), hydrogen exists in a gaseous form. It is odourless, colourless, tasteless, non-toxic and lighter than air. The stoichiometric fraction of hydrogen in air is 29.53 vol%. Abundant on earth as an element, hydrogen is present everywhere, being the simplest element in the universe representing 75 wt% or 90 vol% of all matter. As an energy carrier, hydrogen is not an energy source itself; it can only be produced from other sources of energy, such as fossil fuels, renewable sources or nuclear power by different energy conversion processes. Exothermic combustion reaction with oxygen forms water (heat of combustion 1.4 × 108 Jkg−1) and no greenhouse gases containing carbon are emitted to the atmosphere. Selected physical properties of hydrogen based on Van Nostrand are presented in Table 1.1 [2]. The energy content of hydrogen is 33.3 kWh kg−1, corresponding to 120 MJ kg−1 (lower heating value, LHV), and 39.4 kWh kg−1, corresponding to 142 MJ kg−1 (upper heating value, UHV).
    [Show full text]
  • Biofuel Technology Handbook
    BioFuel Technology Handbook 2007 Dominik Rutz Rainer Janssen This handbook is WIP Renewable Energies published by: Sylvensteinstr. 2 81369 München Germany www.wip-munich.de [email protected] Copyright: © WIP Renewable Energies Autors: Dipl.-Ing. Dominik Rutz M.Sc. Dr. Rainer Janssen Version: 1. Version, February 2007 Project: Biofuel Marketplace www.biofuelmarketplace.com With the support of: Contract No. EIE/05/022/SI2.420009 Content Content 1. Introduction .............................................................................................. 9 PART A: COMMON ASPECTS OF BIOFUELS..........................11 2. Potential of Biomass ...............................................................................12 3. Biofuel Policies........................................................................................16 3.1. Biofuel Policy in the EU................................................................................................... 16 3.2. Biofuel Standardization.................................................................................................... 18 3.3. International Trade of Biofuels........................................................................................ 19 3.3.1 Trade of Biodiesel and Related Products................................................................................... 20 3.3.2 Trade of Bioethanol ................................................................................................................... 20 4. Biofuel Life Cycle ...................................................................................23
    [Show full text]
  • Triazene (H2NNNH) Or Triimide (HNHNNH) Markofçrstel,[A, D] Yetsedaw A
    DOI:10.1002/cphc.201600414 Articles On the Formation of N3H3 Isomers in Irradiated Ammonia Bearing Ices:Triazene (H2NNNH) or Triimide (HNHNNH) MarkoFçrstel,[a, d] Yetsedaw A. Tsegaw,[b] Pavlo Maksyutenko,[a, d] Alexander M. Mebel,[c] Wolfram Sander,[b] and Ralf I. Kaiser*[a, d] The remarkable versatility of triazenesinsynthesis, polymer theoretical studies with our novel detection scheme of photo- chemistry and pharmacology has led to numerousexperimen- ionization-driven reflectron time-of-flight mass spectroscopy tal and theoretical studies.Surprisingly,only very little is we can obtain information on the isomersoftriazene formed known aboutthe most fundamental triazene:the parentmole- in the films. Using isotopically labeled starting material, we can cule with the chemical formula N3H3.Here we observe molecu- additionally gain insightinthe formation pathways of the iso- lar,isolated N3H3 in the gas phase after it sublimes from ener- mers of N3H3 under investigation and identify the isomers getically processed ammonia and nitrogen films. Combining formedastriazene (H2NNNH) andpossibly triimide(HNHNNH). 1. Introduction During the last decades, triazenes—a class of organic mole- life time of at least 1mswas also inferred as an intermediate cules carrying the =N N=N moiety—have received substan- in the radiolysis of an aqueous solution of hydrazine based on À À tial attention both from the theoretical and organic chemistry asingle absorption feature at 230 nm.[6] The cyclic isomer of [1] communities. Derived from cis-and trans-triazene (HN=NNH2 ; triazene, cyclotriazane, was first reported crystallographically in Scheme1), the substituted counterparts have significant appli- zeolite A, where it was stabilized by asilver cation as [1a,c] [1d] + [7] + cations in synthetic chemistry, polymer science, and phar- Ag(N3H3) .
    [Show full text]
  • Hydrogen Fuel Cell Vehicles in Tunnels
    SAND2020-4507 R Hydrogen Fuel Cell Vehicles in Tunnels Austin M. Glover, Austin R. Baird, Chris B. LaFleur April 2020 Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525. 2 ABSTRACT There are numerous vehicles which utilize alternative fuels, or fuels that differ from typical hydrocarbons such as gasoline and diesel, throughout the world. Alternative vehicles include those running on the combustion of natural gas and propane as well as electrical drive vehicles utilizing batteries or hydrogen as energy storage. Because the number of alternative fuels vehicles is expected to increase significantly, it is important to analyze the hazards and risks involved with these new technologies with respect to the regulations related to specific transport infrastructure, such as bridges and tunnels. This report focuses on hazards presented by hydrogen fuel cell electric vehicles that are different from traditional fuels. There are numerous scientific research and analysis publications on hydrogen hazards in tunnel scenarios; however, compiling the data to make conclusions can be a difficult process for tunnel owners and authorities having jurisdiction over tunnels. This report provides a summary of the available literature characterizing hazards presented by hydrogen fuel cell electric vehicles, including light-duty, medium and heavy-duty, as well as buses. Research characterizing both worst-case and credible scenarios, as well as risk-based analysis, is summarized. Gaps in the research are identified to guide future research efforts to provide a complete analysis of the hazards and recommendations for the safe use of hydrogen fuel cell electric vehicles in tunnels.
    [Show full text]
  • Comparison of Hydrogen Powertrains with the Battery Powered Electric Vehicle and Investigation of Small-Scale Local Hydrogen Production Using Renewable Energy
    Review Comparison of Hydrogen Powertrains with the Battery Powered Electric Vehicle and Investigation of Small-Scale Local Hydrogen Production Using Renewable Energy Michael Handwerker 1,2,*, Jörg Wellnitz 1,2 and Hormoz Marzbani 2 1 Faculty of Mechanical Engineering, University of Applied Sciences Ingolstadt, Esplanade 10, 85049 Ingolstadt, Germany; [email protected] 2 Royal Melbourne Institute of Technology, School of Engineering, Plenty Road, Bundoora, VIC 3083, Australia; [email protected] * Correspondence: [email protected] Abstract: Climate change is one of the major problems that people face in this century, with fossil fuel combustion engines being huge contributors. Currently, the battery powered electric vehicle is considered the predecessor, while hydrogen vehicles only have an insignificant market share. To evaluate if this is justified, different hydrogen power train technologies are analyzed and compared to the battery powered electric vehicle. Even though most research focuses on the hydrogen fuel cells, it is shown that, despite the lower efficiency, the often-neglected hydrogen combustion engine could be the right solution for transitioning away from fossil fuels. This is mainly due to the lower costs and possibility of the use of existing manufacturing infrastructure. To achieve a similar level of refueling comfort as with the battery powered electric vehicle, the economic and technological aspects of the local small-scale hydrogen production are being investigated. Due to the low efficiency Citation: Handwerker, M.; Wellnitz, and high prices for the required components, this domestically produced hydrogen cannot compete J.; Marzbani, H. Comparison of with hydrogen produced from fossil fuels on a larger scale.
    [Show full text]
  • EPRI Journal--Driving the Solution: the Plug-In Hybrid Vehicle
    DRIVING THE SOLUTION THE PLUG-IN HYBRID VEHICLE by Lucy Sanna The Story in Brief As automakers gear up to satisfy a growing market for fuel-efficient hybrid electric vehicles, the next- generation hybrid is already cruis- ing city streets, and it can literally run on empty. The plug-in hybrid charges directly from the electricity grid, but unlike its electric vehicle brethren, it sports a liquid fuel tank for unlimited driving range. The technology is here, the electricity infrastructure is in place, and the plug-in hybrid offers a key to replacing foreign oil with domestic resources for energy indepen- dence, reduced CO2 emissions, and lower fuel costs. DRIVING THE SOLUTION THE PLUG-IN HYBRID VEHICLE by Lucy Sanna n November 2005, the first few proto­ vide a variety of battery options tailored 2004, more than half of which came from Itype plug­in hybrid electric vehicles to specific applications—vehicles that can imports. (PHEVs) will roll onto the streets of New run 20, 30, or even more electric miles.” With growing global demand, particu­ York City, Kansas City, and Los Angeles Until recently, however, even those larly from China and India, the price of a to demonstrate plug­in hybrid technology automakers engaged in conventional barrel of oil is climbing at an unprece­ in varied environments. Like hybrid vehi­ hybrid technology have been reluctant to dented rate. The added cost and vulnera­ cles on the market today, the plug­in embrace the PHEV, despite growing rec­ bility of relying on a strategic energy hybrid uses battery power to supplement ognition of the vehicle’s potential.
    [Show full text]
  • Making Markets for Hydrogen Vehicles: Lessons from LPG
    Making Markets for Hydrogen Vehicles: Lessons from LPG Helen Hu and Richard Green Department of Economics and Institute for Energy Research and Policy University of Birmingham Birmingham B15 2TT United Kingdom Hu: [email protected] Green: [email protected] +44 121 415 8216 (corresponding author) Abstract The adoption of liquefied petroleum gas vehicles is strongly linked to the break-even distance at which they have the same costs as conventional cars, with very limited market penetration at break-even distances above 40,000 km. Hydrogen vehicles are predicted to have costs by 2030 that should give them a break-even distance of less than this critical level. It will be necessary to ensure that there are sufficient refuelling stations for hydrogen to be a convenient choice for drivers. While additional LPG stations have led to increases in vehicle numbers, and increases in vehicles have been followed by greater numbers of refuelling stations, these effects are too small to give self-sustaining growth. Supportive policies for both vehicles and refuelling stations will be required. 1. Introduction While hydrogen offers many advantages as an energy vector within a low-carbon energy system [1, 2, 3], developing markets for hydrogen vehicles is likely to be a challenge. Put bluntly, there is no point in buying a vehicle powered by hydrogen, unless there are sufficient convenient places to re-fuel it. Nor is there any point in providing a hydrogen refuelling station unless there are vehicles that will use the facility. What is the most effective way to get round this “chicken and egg” problem? Data from trials of hydrogen vehicles can provide information on driver behaviour and charging patterns, but extrapolating this to the development of a mass market may be difficult.
    [Show full text]
  • Ammonia a Very Important Molecule for Biological Organisms to Make Proteins Or Nucleic Acids
    Ammonia A very important molecule for biological organisms to make proteins or nucleic acids by QH, and Niloy Kumar Das Shahjalal Science & Technology University, Bangladesh Molecule of the Month - June 2013 Introduction Ammonia or azane is a compound of nitrogen and hydrogen with the formula NH3. It is a colorless gas with a characteristic pungent smell, which is very common in toilets sometime. It is used in industry and commerce, and also exists naturally in humans and in the environment. Ammonia is essential for many biological processes and serves as a precursor for amino acid and nucleotide synthesis. In the environment, ammonia is part of the nitrogen cycle and is produced in soil from bacterial processes. Ammonia is also produced naturally from decomposition of organic matter, including plants and animals. Sal Ammoniacus Sal ammoniac is a mineral composed of ammonium chloride. The Romans called the ammonium chloride deposits they collected from near the Temple of Jupiter Amun in ancient Libya 'sal ammoniacus' (salt of Amun) because of proximity to the nearby temple. It is the earliest known mineral source of ammonia. Fig: Sal ammoniac is a mineral Guano & saltpeter Later alternative sources of ammonia mineral were discovered. Guano and saltpeter played valuable roleas strategic commodity. Guano consists of ammonium oxalate and urate, phosphates, as well as some earth salts and impurities. Guano also has a high concentration of nitrates. Saltpeter is the mineral form of potassium nitrate (KNO3). Potassium and other nitrates are of great importance for use in fertilizers, and, historically, gunpowder. Fig: Guano is simply deposits of bird droppings Independence from mineral dependency Even though our atmosphere consists 78% nitrogen, atmospheric nitrogen is nutritionally unavailable to plants or animals because nitrogen molecules are held together by strong triple bonds.
    [Show full text]
  • Green Illusions Is Not a Litany of Despair
    “In this terrific book, Ozzie Zehner explains why most current approaches to the world’s gathering climate and energy crises are not only misguided but actually counterproductive. We fool ourselves in innumerable ways, and Zehner is especially good at untangling sloppy thinking. Yet Green Illusions is not a litany of despair. It’s full of hope—which is different from false hope, and which requires readers with open, skeptical minds.”— David Owen, author of Green Metropolis “Think the answer to global warming lies in solar panels, wind turbines, and biofuels? Think again. In this thought-provoking and deeply researched critique of popular ‘green’ solutions, Zehner makes a convincing case that such alternatives won’t solve our energy problems; in fact, they could make matters even worse.”—Susan Freinkel, author of Plastic: A Toxic Love Story “There is no obvious competing or comparable book. Green Illusions has the same potential to sound a wake-up call in the energy arena as was observed with Silent Spring in the environment, and Fast Food Nation in the food system.”—Charles Francis, former director of the Center for Sustainable Agriculture Systems at the University of Nebraska “This is one of those books that you read with a yellow marker and end up highlighting most of it.”—David Ochsner, University of Texas at Austin Green Illusions Our Sustainable Future Series Editors Charles A. Francis University of Nebraska–Lincoln Cornelia Flora Iowa State University Paul A. Olson University of Nebraska–Lincoln The Dirty Secrets of Clean Energy and the Future of Environmentalism Ozzie Zehner University of Nebraska Press Lincoln and London Both text and cover are printed on acid-free paper that is 100% ancient forest free (100% post-consumer recycled).
    [Show full text]
  • Assessment of Hydrogen Opportunities in Manitoba’S Transportation Sector August 2002
    An Assessment of Global Hydrogen Transportation Technologies and Implications for Manitoba’s Transportation Sector Transportation: Vehicles and Refueling Working Group Prepared for: Province of Manitoba Transportation & Government Services Written by: Doug Duncan, Strategy & Business Development Advisor Connie van Rosmalen, Research Associate The Transport Institute August 2002 Assessment of Hydrogen Opportunities in Manitoba’s Transportation Sector August 2002 Acknowledgements The contributions of Natural Resources Canada to this study are gratefully acknowledged. This report has been financially supported by the Manitoba Department of Transportation and Government Services. The views expressed do not necessarily represent those of the Department. The Department provides no warranties as to the validity or accuracy of the information presented herein. 2 Assessment of Hydrogen Opportunities in Manitoba’s Transportation Sector August 2002 TABLE OF CONTENTS ACKNOWLEDGEMENTS ....................................................................................2 EXECUTIVE SUMMARY ......................................................................................5 1.0 INTRODUCTION ............................................................................................7 2.0 MARKET DRIVERS BEHIND HYDROGEN VEHICLES ................................8 3.0 GLOBAL FUEL CELL INDUSTRY STATUS................................................11 3.1 THE PLAYERS ..............................................................................................11
    [Show full text]
  • CNG Or Compressed Natural
    (F)1736 29 March 2018 Study on the cost-effectiveness of natural gas (CNG or compressed natural gas) used as fuel in cars Article 15/14, §2, subparagraph 2, 2° indent, of Law of 12 April 1965 on the transport of gas products and others by pipelines Non-confidential CREG – rue de l’Industrie 26-38, 1040 Brussels, Belgium T +32 2 289 76 11 – F + 32 2 289 76 09 – [email protected] – www.creg.be TABLE OF CONTENTS TABLE OF CONTENTS ............................................................................................................................... 2 EXECUTIVE SUMMARY ............................................................................................................................. 4 INTRODUCTION ....................................................................................................................................... 5 1. CHARACTERISTICS ............................................................................................................................ 6 1.1. AVAILABILITY ........................................................................................................................... 6 1.2. USES AND NAMES .................................................................................................................... 6 1.3. ENVIRONMENT AND PHYSICS ................................................................................................. 7 1.4. CNG VS LPG & LNG .................................................................................................................. 7 1.5. FOSSIL
    [Show full text]
  • Adapting Neural Machine Translation to Predict IUPAC Names from a Chemical Identifier
    Translating the molecules: adapting neural machine translation to predict IUPAC names from a chemical identifier Jennifer Handsel*,a, Brian Matthews‡,a, Nicola J. Knight‡,b, Simon J. Coles‡,b aScientific Computing Department, Science and Technology Facilities Council, Didcot, OX11 0FA, UK. bSchool of Chemistry, Faculty of Engineering and Physical Sciences, University of Southampton, Southampton, SO17 1BJ, UK. KEYWORDS seq2seq, InChI, IUPAC, transformer, attention, GPU ABSTRACT We present a sequence-to-sequence machine learning model for predicting the IUPAC name of a chemical from its standard International Chemical Identifier (InChI). The model uses two stacks of transformers in an encoder-decoder architecture, a setup similar to the neural networks used in state-of-the-art machine translation. Unlike neural machine translation, which usually tokenizes input and output into words or sub-words, our model processes the InChI and predicts the 1 IUPAC name character by character. The model was trained on a dataset of 10 million InChI/IUPAC name pairs freely downloaded from the National Library of Medicine’s online PubChem service. Training took five days on a Tesla K80 GPU, and the model achieved test-set accuracies of 95% (character-level) and 91% (whole name). The model performed particularly well on organics, with the exception of macrocycles. The predictions were less accurate for inorganic compounds, with a character-level accuracy of 71%. This can be explained by inherent limitations in InChI for representing inorganics, as well as low coverage (1.4 %) of the training data. INTRODUCTION The International Union of Pure and Applied Chemistry (IUPAC) define nomenclature for both organic chemistry2 and inorganic chemistry.3 Their rules are comprehensive, but are difficult to apply to complicated molecules.
    [Show full text]