ABSTRACT BOOK MOLECULAR ORIGINS of LIFE CRC 235 - Emergence of Life Conference
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Multiple Climate States of Habitable Exoplanets: the Role of Obliquity and Irradiance
The Astrophysical Journal, 844:147 (13pp), 2017 August 1 https://doi.org/10.3847/1538-4357/aa7a03 © 2017. The American Astronomical Society. All rights reserved. Multiple Climate States of Habitable Exoplanets: The Role of Obliquity and Irradiance C. Kilic1,2,3, C. C. Raible1,2,3, and T. F. Stocker1,2,3,4 1 Climate and Environmental Physics, Physics Institute, University of Bern, Switzerland; [email protected] 2 Centre for Space and Habitability, University of Bern, Switzerland 3 Oeschger Centre for Climate Change Research, University of Bern, Switzerland Received 2017 April 3; revised 2017 May 29; accepted 2017 June 14; published 2017 August 1 Abstract Stable, steady climate states on an Earth-size planet with no continents are determined as a function of the tilt of the planet’s rotation axis (obliquity) and stellar irradiance. Using a general circulation model of the atmosphere coupled to a slab ocean and a thermodynamic sea ice model, two states, the Aquaplanet and the Cryoplanet, are found for high and low stellar irradiance, respectively. In addition, four stable states with seasonally and perennially open water are discovered if comprehensively exploring a parameter space of obliquity from 0° to 90° and stellar irradiance from 70% to 135% of the present-day solar constant. Within 11% of today’s solar irradiance, we find a rich structure of stable states that extends the area of habitability considerably. For the same set of parameters, different stable states result if simulations are initialized from an aquaplanet or a cryoplanet state. This demonstrates the possibility of multiple equilibria, hysteresis, and potentially rapid climate change in response to small changes in the orbital parameters. -
Quantum Crystallography†
Chemical Science View Article Online MINIREVIEW View Journal | View Issue Quantum crystallography† Simon Grabowsky,*a Alessandro Genoni*bc and Hans-Beat Burgi*de Cite this: Chem. Sci.,2017,8,4159 ¨ Approximate wavefunctions can be improved by constraining them to reproduce observations derived from diffraction and scattering experiments. Conversely, charge density models, incorporating electron-density distributions, atomic positions and atomic motion, can be improved by supplementing diffraction Received 16th December 2016 experiments with quantum chemically calculated, tailor-made electron densities (form factors). In both Accepted 3rd March 2017 cases quantum chemistry and diffraction/scattering experiments are combined into a single, integrated DOI: 10.1039/c6sc05504d tool. The development of quantum crystallographic research is reviewed. Some results obtained by rsc.li/chemical-science quantum crystallography illustrate the potential and limitations of this field. 1. Introduction today's organic, inorganic and physical chemistry. These tools are usually employed separately. Diffraction and scattering Quantum chemistry methods and crystal structure determina- experiments provide structures at the atomic scale, while the Creative Commons Attribution 3.0 Unported Licence. tion are highly developed research tools, indispensable in techniques of quantum chemistry provide wavefunctions and aUniversitat¨ Bremen, Fachbereich 2 – Biologie/Chemie, Institut fur¨ Anorganische eUniversitat¨ Zurich,¨ Institut fur¨ Chemie, Winterthurerstrasse 190, CH-8057 Zurich,¨ Chemie und Kristallographie, Leobener Str. NW2, 28359 Bremen, Germany. Switzerland E-mail: [email protected] † Dedicated to Prof. Louis J. Massa on the occasion of his 75th birthday and to bCNRS, Laboratoire SRSMC, UMR 7565, Vandoeuvre-l`es-Nancy, F-54506, France Prof. Dylan Jayatilaka on the occasion of his 50th birthday in recognition of their cUniversit´e de Lorraine, Laboratoire SRSMC, UMR 7565, Vandoeuvre-l`es-Nancy, F- pioneering contributions to the eld of X-ray quantum crystallography. -
Quantum Reform
feature Quantum reform Leonie Mueck Quantum computers potentially offer a faster way to calculate chemical properties, but the exact implications of this speed-up have only become clear over the last year. The first quantum computers are likely to enable calculations that cannot be performed classically, which might reform quantum chemistry — but we should not expect a revolution. t had been an exhausting day at the 2012 International Congress of Quantum IChemistry with countless presentations reporting faster and more accurate methods for calculating chemical information using computers. In the dry July heat of Boulder, Colorado, a bunch of young researchers decided to end the day with a cool beer, but the scientific discussion didn’t fade away. Thoughts on the pros and cons of all the methods — the approximations they involved and the chemical problems that they could solve — bounced across the table, until somebody said “Anyway, in a few years we will have a quantum computer and our approximate methods will be obsolete”. An eerie silence followed. What a frustrating thought! They were devoting their careers to quantum chemistry — working LIBRARY PHOTO RICHARD KAIL/SCIENCE tirelessly on applying the laws of quantum mechanics to treat complex chemical of them offering a different trade-off between cannot do on a ‘classical’ computer, it does problems with a computer. And in one fell accuracy and computational feasibility. not look like all the conventional quantum- swoop, would all of those efforts be wasted Enter the universal quantum computer. chemical methods will become obsolete or as chemists turn to quantum computers and This dream machine would basically work that quantum chemists will be out of their their enormous computing power? like a normal digital computer; it would jobs in the foreseeable future. -
Quantum Chemistry and Spectroscopy – Spring 2018
CHE 336 – Quantum Chemistry and Spectroscopy – Spring 2018 Instructor: Dr. Jessica Sarver Email: [email protected] Office: HSC 364 (email hours: 8 am – 10 pm) Office Hours: 10am-12pm Tuesday, 2-3pm Wednesday, 10:30-11:30am Friday, or by appointment Course Description (from Westminster undergraduate catalog) Quantum chemistry and spectroscopy is the study of the microscopic behavior of matter and its interaction with electromagnetic radiation. Topics include the formulation and application of quantum mechanical models, atomic and molecular structure, and various spectroscopic techniques. Laboratory activities demonstrate the fundamental principles of physical chemistry. Methods that will be used during the laboratory portion include: polarimetry, UV-Vis and fluorescence spectroscopies, electrochemistry, and computational/molecular modeling. Prerequisites: C- grade in CHE 117 and MTH 152 and PHY 152. Course Outcomes The chemistry major outcomes are: • Describe and explain quantum theory and the three quantum mechanical models of motion. • Describe and explain how these theories/models are applied and incorporated to applications of atomic/molecular structure and spectroscopy. • Describe and explain the principles of four major types of spectroscopy and their applications. • Describe and explain the measurable thermodynamic parameters for physical and chemical processes and equilibria. • Describe and explain how chemical kinetics can be used to investigate time-dependent processes. • Solve mathematical problems based on physical chemical principles and connect the numerical results with these principles. Textbook The text for this course is Physical Chemistry, 10th Ed. by Atkins and de Paula. Readings and problem set questions will be assigned from this text. You are strongly urged to get a copy of this textbook and complete all the assigned readings and homework. -
Amino Acids and the Asymmetry of Life; Springer, 2008.Pdf
Amino Acids and the Asymmetry of Life Advances in Astrobiology and Biogeophysics springer.com This series aims to report new developments in research and teaching in the inter- disciplinary fields of astrobiology and biogeophysics. This encompasses all aspects of research into the origins of life – from the creation of matter to the emergence of complex life forms – and the study of both structure and evolution of planetary ecosystems under a given set of astro- and geophysical parameters. The methods con- sidered can be of theoretical, computational, experimental and observational nature. Preference will be given to proposals where the manuscript puts particular emphasis on the overall readability in view of the broad spectrum of scientific backgrounds involved in astrobiology and biogeophysics. The type of material considered for publication includes: • Topical monographs • Lectures on a new field, or presenting a new angle on a classical field • Suitably edited research reports • Compilations of selected papers from meetings that are devoted to specific topics The timeliness of a manuscript is more important than its form which may be un- finished or tentative. Publication in this new series is thus intended as a service to the international scientific community in that the publisher, Springer-Verlag, offers global promotion and distribution of documents which otherwise have a restricted readership. Once published and copyrighted, they can be documented in the scientific literature. Series Editors: Dr. André Brack Dr. Christopher P. McKay Centre de Biophysique Moléculaire NASA Ames Research Center CNRS, Rue Charles Sadron Moffet Field 45071 Orléans, Cedex 2, France CA 94035,USA [email protected] Dr. -
The Super X-Ray Laser
The DESY research magazine – Issue 01/16 ZOOM – The DESY research magazine | Issue 01/16 The DESY research – femto The super X-ray laser Breakthrough in crystallography The DESY research centre Nanostructures DESY is one of the world’s leading particle accelerator centres. Researchers use the large‑scale facilities at DESY to explore the microcosm in all its variety – ranging from the assemble themselves interaction of tiny elementary particles to the behaviour of innovative nanomaterials and the vital processes that take place between biomolecules. The accelerators and detectors that Why van Gogh’s DESY develops and builds at its locations in Hamburg and Zeuthen are unique research Sunflowers are wilting tools. The DESY facilities generate the most intense X‑ray radiation in the world, accelerate particles to record energies and open up completely new windows onto the universe. DESY is a member of the Helmholtz Association, Germany’s largest scientific organisation. femto 01/16 femto 01/16 Imprint femto is published by Translation Deutsches Elektronen‑Synchrotron DESY, TransForm GmbH, Cologne a research centre of the Helmholtz Association Ilka Flegel Editorial board address Cover picture Notkestraße 85, 22607 Hamburg, Germany Dirk Nölle, DESY Tel.: +49 40 8998‑3613, fax: +49 40 8998‑4307 e‑mail: [email protected] Printing and image processing Internet: www.desy.de/femto Heigener Europrint GmbH ISSN 2199‑5192 Copy deadline Editorial board March 2016 Till Mundzeck (responsible under press law) Ute Wilhelmsen Contributors to this issue Frank Grotelüschen, Kristin Hüttmann Design and production Diana von Ilsemann The planet simulator A new high-pressure press at DESY’s X-ray source PETRA III can simulate the interior of planets and synthesise new materials. -
28Edc458904fb754f74e03e12f8
life Review The Astrophysical Formation of Asymmetric Molecules and the Emergence of a Chiral Bias † Adrien D. Garcia 1, Cornelia Meinert 1 , Haruna Sugahara 1,2, Nykola C. Jones 3 , Søren V. Hoffmann 3 and Uwe J. Meierhenrich 1,* 1 Institut de Chimie de Nice, Université Côte d’Azur, CNRS, UMR 7272, 06108 Nice, France; [email protected] (A.D.G.); [email protected] (C.M.); [email protected] (H.S.) 2 Japan Aerospace Exploration Agency–Institute of Space and Astronautical Science, 3-1-1 Yoshinodai, Chuo Sagamihara, Kanagawa 252-5210, Japan 3 ISA, Department of Physics and Astronomy, Aarhus University, 8000 Aarhus C, Denmark; [email protected] (N.C.J.); [email protected] (S.V.H.) * Correspondence: [email protected]; Tel.: +33-492-076-177 † This manuscript is dedicated to the 80th anniversary of Prof. Dr. Wolfram H.-P. Thiemann. Received: 22 February 2019; Accepted: 11 March 2019; Published: 16 March 2019 Abstract: The biomolecular homochirality in living organisms has been investigated for decades, but its origin remains poorly understood. It has been shown that circular polarized light (CPL) and other energy sources are capable of inducing small enantiomeric excesses (ees) in some primary biomolecules, such as amino acids or sugars. Since the first findings of amino acids in carbonaceous meteorites, a scenario in which essential chiral biomolecules originate in space and are delivered by celestial bodies has arisen. Numerous studies have thus focused on their detection, identification, and enantiomeric excess calculations in extraterrestrial matrices. In this review we summarize the discoveries in amino acids, sugars, and organophosphorus compounds in meteorites, comets, and laboratory-simulated interstellar ices. -
Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry
View metadata, citation and similar papers at core.ac.uk brought to you by CORE provided by Harvard University - DASH Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry The Harvard community has made this article openly available. Please share how this access benefits you. Your story matters. Citation Rappoport, Dmitrij, Cooper J. Galvin, Dmitry Zubarev, and Alán Aspuru-Guzik. 2014. “Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.” Journal of Chemical Theory and Computation 10 (3) (March 11): 897–907. Published Version doi:10.1021/ct401004r Accessed February 19, 2015 5:14:37 PM EST Citable Link http://nrs.harvard.edu/urn-3:HUL.InstRepos:12697373 Terms of Use This article was downloaded from Harvard University's DASH repository, and is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of- use#OAP (Article begins on next page) Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry Dmitrij Rappoport,∗,† Cooper J Galvin,‡ Dmitry Yu. Zubarev,† and Alán Aspuru-Guzik∗,† Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA, and Pomona College, 333 North College Way, Claremont, CA 91711, USA E-mail: [email protected]; [email protected] Abstract While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for mod- eling complex structures and large-scale chemical systems. Here we present heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in metabolism and prebiotic chemistry. -
Introduction to Quantum Chemistry
Chem. 140B Dr. J.A. Mack Introduction to Quantum Chemistry Why as a chemist, do you need to learn this material? 140B Dr. Mack 1 Without Quantum Mechanics, how would you explain: • Periodic trends in properties of the elements • Structure of compounds e.g. Tetrahedral carbon in ethane, planar ethylene, etc. • Bond lengths/strengths • Discrete spectral lines (IR, NMR, Atomic Absorption, etc.) • Electron Microscopy & surface science Without Quantum Mechanics, chemistry would be a purely empirical science. (We would be no better than biologists…) 140B Dr. Mack 2 1 Classical Physics On the basis of experiments, in particular those performed by Galileo, Newton came up with his laws of motion: 1. A body moves with a constant velocity (possibly zero) unless it is acted upon by a force. 2. The “rate of change of motion”, i.e. the rate of change of momentum, is proportional to the impressed force and occurs in the direction of the applied force. 3. To every action there is an equal and opposite reaction. 4. The gravitational force of attraction between two bodies is proportional to the product of their masses and inversely proportional to the square of the distance between them. m m F = G × 1 2 r 2 140B Dr. Mack 3 The Failures of Classical Mechanics 1. Black Body Radiation: The Ultraviolet Catastrophe 2. The Photoelectric Effect: Einstein's belt buckle 3. The de Broglie relationship: Dude you have a wavelength! 4. The double-slit experiment: More wave/particle duality 5. Atomic Line Spectra: The 1st observation of quantum levels 140B Dr. Mack 4 2 Black Body Radiation Light Waves: Electromagnetic Radiation Light is composed of two perpendicular oscillating vectors waves: A magnetic field & an electric field As the light wave passes through a substance, the oscillating fields can stimulate the movement of electrons in a substance. -
Computational Analysis of the Mechanism of Chemical Reactions
Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States ELFI KRAKA* AND DIETER CREMER Department of Chemistry, Southern Methodist University, 3215 Daniel Avenue, Dallas, Texas 75275-0314 RECEIVED ON JANUARY 9, 2009 CON SPECTUS omputational approaches to understanding chemical reac- Ction mechanisms generally begin by establishing the rel- ative energies of the starting materials, transition state, and products, that is, the stationary points on the potential energy surface of the reaction complex. Examining the intervening spe- cies via the intrinsic reaction coordinate (IRC) offers further insight into the fate of the reactants by delineating, step-by- step, the energetics involved along the reaction path between the stationary states. For a detailed analysis of the mechanism and dynamics of a chemical reaction, the reaction path Hamiltonian (RPH) and the united reaction valley approach (URVA) are an effi- cient combination. The chemical conversion of the reaction complex is reflected by the changes in the reaction path direction t(s) and reaction path curvature k(s), both expressed as a function of the path length s. This information can be used to partition the reaction path, and by this the reaction mech- anism, of a chemical reaction into reaction phases describing chemically relevant changes of the reaction complex: (i) a contact phase characterized by van der Waals interactions, (ii) a preparation phase, in which the reactants prepare for the chemical processes, (iii) one or more transition state phases, in which the chemical processes of bond cleavage and bond formation take place, (iv) a product adjustment phase, and (v) a separation phase. -
Vplanet: the Virtual Planet Simulator
VPLanet: The Virtual Planet Simulator Rory Barnes1,2, Rodrigo Luger2,3, Russell Deitrick2,4, Peter Driscoll2,5, David Fleming1,2, Hayden Smotherman1,2, Thomas R. Quinn1,2, Diego McDonald1,2, Caitlyn Wilhelm1,2, Benjamin Guyer1,2, Victoria S. Meadows1,2, Patrick Barth6, Rodolfo Garcia1,2, Shawn D. Domagal-Goldman2,7, John Armstrong2,8, Pramod Gupta1,2, and The NASA Virtual Planetary Laboratory 1Astronomy Dept., U. of Washington, Box 351580, Seattle, WA 98195 2NASA Virtual Planetary Laboratory 3Center for Computational Astrophysics, 6th Floor, 162 5th Ave, New York, NY 10010 4Astronomisches Institut, University of Bern, Sidlerstrasse 5, 3012 Bern, Switzerland 5Department of Terrestrial Magnetism, Carnegie Institute for Science, 5241 Broad Branch Road, NW, Washington, DC 20015 6Max Planck Institute for Astronomy, Heidelberg, Germany 7NASA Goddard Space Flight Center, Mail Code 699, Greenbelt, MD, 20771 8Department of Physics, Weber State University, 1415 Edvaldson Drive, Dept. 2508, Ogden, UT 84408-2508 Overview. VPLanet is software to simulate the • BINARY: Orbital evolution of a circumbinary planet evolution of an arbitrary planetary system for billions of from Leung & Lee (2013). years. Since planetary systems evolve due to a myriad • GalHabit: Evolution of wide binaries due to the of processes, VPLanet unites theories developed in galactic tide and passing stars (Heisler & Tremaine Earth science, stellar astrophysics, planetary science, 1986; Rickman et al. 2008; Kaib et al. 2013). and galactic astronomy. VPLanet can simulate a generic • SpiNBody: N-body integrator. planetary system, but is optimized for those with • DistOrb: 2nd and 4th order secular models of orbital potentially habitable worlds. VPLanet is open source evolution (Murray & Dermott 1999). -
![Arxiv:2005.01740V1 [Astro-Ph.EP] 4 May 2020 18.8 (Winters Et Al](https://docslib.b-cdn.net/cover/0194/arxiv-2005-01740v1-astro-ph-ep-4-may-2020-18-8-winters-et-al-1040194.webp)
Arxiv:2005.01740V1 [Astro-Ph.EP] 4 May 2020 18.8 (Winters Et Al
Draft version May 6, 2020 Preprint typeset using LATEX style emulateapj v. 12/16/11 A COUPLED ANALYSIS OF ATMOSPHERIC MASS LOSS AND TIDAL EVOLUTION IN XUV IRRADIATED EXOPLANETS: THE TRAPPIST-1 CASE STUDY Juliette Becker1,2,3, *, Elena Gallo1, Edmund Hodges-Kluck4, Fred C. Adams1,3, Rory Barnes5,6 1Department of Astronomy, University of Michigan, Ann Arbor, MI 48104, USA 2Division of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA 91125 3Department of Physics, University of Michigan, Ann Arbor, MI 48104, USA 4Code 662, NASA Goddard Space Flight Center, Greenbelt, MD 20771, USA 5Department of Astronomy, University of Washington, Seattle, WA, USA 6NASA Virtual Planetary Laboratory, USA and *51 Pegasi b Fellow Draft version May 6, 2020 ABSTRACT Exoplanets residing close to their stars can experience evolution of both their physical structures and their orbits due to the influence of their host stars. In this work, we present a coupled analysis of dynamical tidal dissipation and atmospheric mass loss for exoplanets in XUV irradiated environments. As our primary application, we use this model to study the TRAPPIST-1 system, and place constraints on the interior structure and orbital evolution of the planets. We start by reporting on a UV continuum flux measurement (centered around ∼ 1900 Angstroms) for the star TRAPPIST-1, based on 300 ks of Neil Gehrels Swift Observatory data, and which enables an estimate of the XUV-driven thermal escape arising from XUV photo-dissociation for each planet. We find that the X-ray flaring luminosity, −4 measured from our X-ray detections, of TRAPPIST-1 is 5.6 ×10 L∗, while the full flux including non- −5 flaring periods is 6.1 ×10 L∗, when L∗ is TRAPPIST-1's bolometric luminosity.