A Molecular Dynamics Study of Temperature Dependent Wetting in Alkane-Water Systems
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Review of Market for Octane Enhancers
May 2000 • NREL/SR-580-28193 Review of Market for Octane Enhancers Final Report J.E. Sinor Consultants, Inc. Niwot, Colorado National Renewable Energy Laboratory 1617 Cole Boulevard Golden, Colorado 80401-3393 NREL is a U.S. Department of Energy Laboratory Operated by Midwest Research Institute • Battelle • Bechtel Contract No. DE-AC36-99-GO10337 May 2000 • NREL/SR-580-28193 Review of Market for Octane Enhancers Final Report J.E. Sinor Consultants, Inc. Niwot, Colorado NREL Technical Monitor: K. Ibsen Prepared under Subcontract No. TXE-0-29113-01 National Renewable Energy Laboratory 1617 Cole Boulevard Golden, Colorado 80401-3393 NREL is a U.S. Department of Energy Laboratory Operated by Midwest Research Institute • Battelle • Bechtel Contract No. DE-AC36-99-GO10337 NOTICE This report was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States government or any agency thereof. Available electronically at http://www.doe.gov/bridge Available for a processing fee to U.S. -
APPENDIX M SUMMARY of MAJOR TYPES of Carfg2 REFINERY
APPENDIX M SUMMARY OF MAJOR TYPES OF CaRFG2 REFINERY MODIFICATIONS Appendix M: Summan/ of Major Types of CaRFG2 Refinery Modifications: Alkylation Units A process unit that combines small-molecule hydrocarbon gases produced in the FCCU with a branched chain hydrocarbon called isobutane, producing a material called alkylate, which is blended into gasoline to raise the octane rating. Alkylate is a high octane, low vapor pressure gasoline blending component that essentially contains no olefins, aromatics, or sulfur. This plant improves the ultimate gasoline-making ability of the FCC plant. Therefore, many California refineries built new or modified existing units to increase alkylate production to blend and to produce greater amounts of CaRFG2. Alkylate is produced by combining C3, C4, and C5 components with isobutane (nC4). The process of alkylation is the reverse of cracking. Olefins (such as butenes and propenes) and isobutane are used as feedstocks and combined to produce alkylate. This process enables refiners to utilize lighter components that otherwise could not be blended into gasoline due to their high vapor pressures. Feed to alkylation unit can include pentanes from light cracked gasoline treaters, isobutanes from butane isomerization unit, and C3/C4 streams from delayed coking units. Isomerization Units - C4/C5/C6 A refinery that has an alkylation plant is not likely to have exactly enough is-butane to match the proplylene and butylene (olefin) feeds. The refiner usually has two choices - buy iso-butane or make it in a butane isomerization (Bl) plant. Isomerization is the rearrangement of straight chain hydrocarbon molecules to form branched chain products or to convert normal paraffins to their isomer. -
Chemical Kinetic Research on HCCI & Diesel Fuels
Lawrence Livermore National Laboratory Chemical Kinetic Research on HCCI & Diesel Fuels William J. Pitz (PI), Charles K. Westbrook, Marco Mehl, M. Lee Davisson Lawrence Livermore National Laboratory May 12, 2009 Project ID # ace_13_pitz DOE National Laboratory Advanced Combustion Engine R&D Merit Review and Peer Evaluation Washington, DC This presentation does not contain any proprietary or confidential information This work performed under the auspices of the U.S. Department of Energy by LLNL-PRES-411416 Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 Overview Timeline Barriers • Ongoing project with yearly • Increases in engine efficiency and direction from DOE decreases in engine emissions are being inhibited by an inadequate ability to simulate in-cylinder combustion and emission formation processes • Chemical kinetic models are critical for Budget improved engine modeling and ultimately for engine design • Funding received in FY08 and expected in FY09: Partners • 800K (DOE) • Interactions/ collaborations: DOE Working Group, National Labs, many universities, FACE Working group. Lawrence Livermore National Laboratory 2 LLNL-PRES-411416LLNL-PRES- 411416 2009 DOE Merit Review Relevance to DOE objectives Support DOE objectives of petroleum-fuel displacement by • Improving engine models so that further improvements in engine efficiency can be made • Developing models for alternative fuels (biodiesel, ethanol, other biofuels, oil-sand derived fuels, Fischer-Tropsch derived fuels) so that they can be better used -
A Low Temperature Structure of Nonane-1,9-Diaminium Chloride Chloroacetate: Hydroxyacetic Acid (1:1)
J Chem Crystallogr (2011) 41:703–707 DOI 10.1007/s10870-010-9957-6 ORIGINAL PAPER A Low Temperature Structure of Nonane-1,9-Diaminium Chloride Chloroacetate: Hydroxyacetic Acid (1:1) Agnieszka Paul • Maciej Kubicki Received: 24 February 2010 / Accepted: 31 December 2010 / Published online: 14 January 2011 Ó The Author(s) 2011. This article is published with open access at Springerlink.com Abstract The crystal structure of nonane-1,9-diaminium protons and to form salts with both, organic and inorganic chloride chloroacetate–hydroxyacetic acid (1:1) was deter- acids, together with a significant flexibility of the chain mined by X-ray diffraction at 100(1)K. The asymmetric fragment and tendency towards creation of the highly unit is composed of diaminium dication, chloroacetate and symmetric networks, can be used in so-called crystal chloride anions, and neutral hydroxyacetic acid molecule. engineering [2], i.e. in designing new materials with The aliphatic chain of 1,9-diamine is fully extended and it expected features. Such a predictable motifs in the crystal deviates only slightly from the perfect all-trans confor- structures, giving rise to a layer structure, were already mation. The two acidic residues are also nearly planar. The investigated in the series of hexane-1,6-diamine and layer structure is obtained as a consequence of hydrogen butane-1,4-diamine salts [3, 4]. bond interactions of a different lengths, with N–H and O–H Only five structures deposited in the Cambridge Struc- groups playing the role of donors and oxygen atoms and tural Database [5] (no multiple determinations, herein and chloride cations as acceptors. -
Exposure Investigation Protocol: the Identification of Air Contaminants Around the Continental Aluminum Plant in New Hudson, Michigan Conducted by ATSDR and MDCH
Exposure Investigation Protocol - Continental Aluminum New Hudson, Lyon Township, Oakland County, Michigan Exposure Investigation Protocol: The Identification of Air Contaminants Around the Continental Aluminum Plant in New Hudson, Michigan Conducted by ATSDR and MDCH MDCH/ATSDR - 2004 Exposure Investigation Protocol - Continental Aluminum New Hudson, Lyon Township, Oakland County, Michigan TABLE OF CONTENTS OBJECTIVE/PURPOSE..................................................................................................... 3 RATIONALE...................................................................................................................... 4 BACKGROUND ................................................................................................................ 5 AGENCY ROLES .............................................................................................................. 6 ESTABLISHING CRITERIA ............................................................................................ 7 “Odor Events”................................................................................................................. 7 Comparison Values......................................................................................................... 7 METHODS ....................................................................................................................... 12 Instantaneous (“Grab”) Air Sampling........................................................................... 12 Continuous Air Monitoring.......................................................................................... -
SAFETY DATA SHEET 1,9-Dibromo-Nonane-2,8-Dione According to Regulation (EC) No 1907/2006, Annex II, As Amended
Revision date: 03/01/2020 Revision: 1 SAFETY DATA SHEET 1,9-Dibromo-nonane-2,8-dione According to Regulation (EC) No 1907/2006, Annex II, as amended. Commission Regulation (EU) No 2015/830 of 28 May 2015. SECTION 1: Identification of the substance/mixture and of the company/undertaking 1.1. Product identifier Product name 1,9-Dibromo-nonane-2,8-dione Product number FD173289 CAS number 91492-76-1 1.2. Relevant identified uses of the substance or mixture and uses advised against Identified uses Laboratory reagent. Manufacture of substances. Research and development. 1.3. Details of the supplier of the safety data sheet Supplier Carbosynth Ltd 8&9 Old Station Business Park Compton Berkshire RG20 6NE UK +44 1635 578444 +44 1635 579444 [email protected] 1.4. Emergency telephone number Emergency telephone +44 7887 998634 SECTION 2: Hazards identification 2.1. Classification of the substance or mixture Classification (EC 1272/2008) Physical hazards Not Classified Health hazards Not Classified Environmental hazards Not Classified Additional information Caution. Not fully tested. 2.2. Label elements Hazard statements NC Not Classified 2.3. Other hazards No data available. SECTION 3: Composition/information on ingredients 3.1. Substances Product name 1,9-Dibromo-nonane-2,8-dione 1/8 Revision date: 03/01/2020 Revision: 1 1,9-Dibromo-nonane-2,8-dione CAS number 91492-76-1 Chemical formula C₉H₁₄Br₂O₂ SECTION 4: First aid measures 4.1. Description of first aid measures General information Get medical advice/attention if you feel unwell. Inhalation Remove person to fresh air and keep comfortable for breathing. -
Transition Metal Hydrides That Mediate Catalytic Hydrogen Atom Transfers
Transition Metal Hydrides that Mediate Catalytic Hydrogen Atom Transfers Deven P. Estes Submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Graduate School of Arts and Sciences COLUMBIA UNIVERSITY 2014 © 2014 Deven P. Estes All Rights Reserved ABSTRACT Transition Metal Hydrides that Mediate Catalytic Hydrogen Atom Transfers Deven P. Estes Radical cyclizations are important reactions in organic chemistry. However, they are seldom used industrially due to their reliance on neurotoxic trialkyltin hydride. Many substitutes for tin hydrides have been developed but none have provided a general solution to the problem. Transition metal hydrides with weak M–H bonds can generate carbon centered radicals by hydrogen atom transfer (HAT) to olefins. This metal to olefin hydrogen atom transfer (MOHAT) reaction has been postulated as the initial step in many hydrogenation and hydroformylation reactions. The Norton group has shown MOHAT can mediate radical cyclizations of α,ω dienes to form five and six membered rings. The reaction can be done catalytically if 1) the product metalloradical reacts with hydrogen gas to reform the hydride and 2) the hydride can perform MOHAT reactions. The Norton group has shown that both CpCr(CO)3H and Co(dmgBF2)2(H2O)2 can catalyze radical cyclizations. However, both have significant draw backs. In an effort to improve the catalytic efficiency of these reactions we have studied several potential catalyst candidates to test their viability as radical cyclization catalysts. I investigate the hydride CpFe(CO)2H (FpH). FpH has been shown to transfer hydrogen atoms to dienes and styrenes. I measured the Fe–H bond dissociation free energy (BDFE) to be 63 kcal/mol (much higher than previously thought) and showed that this hydride is not a good candidate for catalytic radical cyclizations. -
Energy and the Hydrogen Economy
Energy and the Hydrogen Economy Ulf Bossel Fuel Cell Consultant Morgenacherstrasse 2F CH-5452 Oberrohrdorf / Switzerland +41-56-496-7292 and Baldur Eliasson ABB Switzerland Ltd. Corporate Research CH-5405 Baden-Dättwil / Switzerland Abstract Between production and use any commercial product is subject to the following processes: packaging, transportation, storage and transfer. The same is true for hydrogen in a “Hydrogen Economy”. Hydrogen has to be packaged by compression or liquefaction, it has to be transported by surface vehicles or pipelines, it has to be stored and transferred. Generated by electrolysis or chemistry, the fuel gas has to go through theses market procedures before it can be used by the customer, even if it is produced locally at filling stations. As there are no environmental or energetic advantages in producing hydrogen from natural gas or other hydrocarbons, we do not consider this option, although hydrogen can be chemically synthesized at relative low cost. In the past, hydrogen production and hydrogen use have been addressed by many, assuming that hydrogen gas is just another gaseous energy carrier and that it can be handled much like natural gas in today’s energy economy. With this study we present an analysis of the energy required to operate a pure hydrogen economy. High-grade electricity from renewable or nuclear sources is needed not only to generate hydrogen, but also for all other essential steps of a hydrogen economy. But because of the molecular structure of hydrogen, a hydrogen infrastructure is much more energy-intensive than a natural gas economy. In this study, the energy consumed by each stage is related to the energy content (higher heating value HHV) of the delivered hydrogen itself. -
Chapter 2: Alkanes Alkanes from Carbon and Hydrogen
Chapter 2: Alkanes Alkanes from Carbon and Hydrogen •Alkanes are carbon compounds that contain only single bonds. •The simplest alkanes are hydrocarbons – compounds that contain only carbon and hydrogen. •Hydrocarbons are used mainly as fuels, solvents and lubricants: H H H H H H H H H H H H C H C C H C C C C H H C C C C C H H H C C H H H H H H CH2 H CH3 H H H H CH3 # of carbons boiling point range Use 1-4 <20 °C fuel (gasses such as methane, propane, butane) 5-6 30-60 solvents (petroleum ether) 6-7 60-90 solvents (ligroin) 6-12 85-200 fuel (gasoline) 12-15 200-300 fuel (kerosene) 15-18 300-400 fuel (heating oil) 16-24 >400 lubricating oil, asphalt Hydrocarbons Formula Prefix Suffix Name Structure H CH4 meth- -ane methane H C H H C H eth- -ane ethane 2 6 H3C CH3 C3H8 prop- -ane propane C4H10 but- -ane butane C5H12 pent- -ane pentane C6H14 hex- -ane hexane C7H16 hept- -ane heptane C8H18 oct- -ane octane C9H20 non- -ane nonane C10H22 dec- -ane decane Hydrocarbons Formula Prefix Suffix Name Structure H CH4 meth- -ane methane H C H H H H C2H6 eth- -ane ethane H C C H H H H C H prop- -ane propane 3 8 H3C C CH3 or H H H C H 4 10 but- -ane butane H3C C C CH3 or H H H C H 4 10 but- -ane butane? H3C C CH3 or CH3 HydHrydorcocaarrbobnos ns Formula Prefix Suffix Name Structure H CH4 meth- -ane methane H C H H H H C2H6 eth- -ane ethane H C C H H H H C3H8 prop- -ane propane H3C C CH3 or H H H C H 4 10 but- -ane butane H3C C C CH3 or H H H C H 4 10 but- -ane iso-butane H3C C CH3 or CH3 HydHrydoroccarbrobnsons Formula Prefix Suffix Name Structure H H -
Thermal Conductivity Correlations for Minor Constituent Fluids in Natural
Fluid Phase Equilibria 227 (2005) 47–55 Thermal conductivity correlations for minor constituent fluids in natural gas: n-octane, n-nonane and n-decaneଝ M.L. Huber∗, R.A. Perkins Physical and Chemical Properties Division, National Institute of Standards and Technology, Boulder, CO 80305, USA Received 21 July 2004; received in revised form 29 October 2004; accepted 29 October 2004 Abstract Natural gas, although predominantly comprised of methane, often contains small amounts of heavier hydrocarbons that contribute to its thermodynamic and transport properties. In this manuscript, we review the current literature and present new correlations for the thermal conductivity of the pure fluids n-octane, n-nonane, and n-decane that are valid over a wide range of fluid states, from the dilute-gas to the dense liquid, and include an enhancement in the critical region. The new correlations represent the thermal conductivity to within the uncertainty of the best experimental data and will be useful for researchers working on thermal conductivity models for natural gas and other hydrocarbon mixtures. © 2004 Elsevier B.V. All rights reserved. Keywords: Alkanes; Decane; Natural gas constituents; Nonane; Octane; Thermal conductivity 1. Introduction 2. Thermal conductivity correlation Natural gas is a mixture of many components. Wide- We represent the thermal conductivity λ of a pure fluid as ranging correlations for the thermal conductivity of the lower a sum of three contributions: alkanes, such as methane, ethane, propane, butane and isobu- λ ρ, T = λ T + λ ρ, T + λ ρ, T tane, have already been developed and are available in the lit- ( ) 0( ) r( ) c( ) (1) erature [1–6]. -
Effect of Varying the Initial Diameter of N-Octane and N-Decane Droplets
Paper # 070HE-0310 Topic: Heterogeneous combustion, sprays & droplets 8th U. S. National Combustion Meeting Organized by the Western States Section of the Combustion Institute and hosted by the University of Utah May 19-22, 2013 Effect of Varying the Initial Diameter of n-Octane and n-Decane Droplets over a Wide Range on the Spherically Symmetric Combustion Process: International Space Station and Ground-based Experiments Yu Cheng Liu 1, Koffi N. Trenou 1, Jeff Rah 1, Michael C. Hicks 2, C. Thomas Avedisian 1 1Sibley School of Mechanical and Aerospace Engineering, Cornell University, Ithaca, NY 14853. 2NASA Glenn Research Center, Cleveland, OH 44135. This study reports on an investigation of varying the initial droplet diameter (D o) over a very wide range (from 0.5 mm to 5 mm) on droplet combustion. The droplet burning history is examined in an environment of reduced convection as promoted by low gravity to achieve spherical droplet flames. The fuels examined are n-octane and n-decane. The long burning times for D o > 1.2 mm were accommodated in the Multi-user Droplet Combustion Apparatus (MDCA) onboard the orbiting International Space Station (ISS), while experiments for D o < 1 mm were carried out in a ground-based drop tower. The results reported encompass the widest range of D o examined in the history of droplet combustion experimentation for a given fuel. Both free floating (unsupported) and fiber-supported droplets are deployed and ignited. Quantitative data are obtained from digital analysis of the individual video images of the burning process for the droplet, flame and soot shell diameters. -
Organic Nomenclature: Naming Organic Molecules
Organic Nomenclature: Naming Organic Molecules Mild Vegetable Alkali Aerated Alkali What’s in a name? Tartarin Glauber's Alkahest Alkahest of Van Helmot Fixed Vegetable Alkali Russian Pot Ash Cendres Gravellees Alkali Mild Vegetable Oil of Tartar Pearl Ash Tartar Alkahest of Reapour K2CO3 Alkali of Reguline Caustic Sal Juniperi Potassium Carbonate Ash ood Alkali of Wine Lees Salt of Tachenius W Fixed Sal Tartari Sal Gentianae Alkali Salt German Ash Salt of Wormwood Cineres Clavellati Sal Guaiaci exSal Ligno Alkanus Vegetablis IUPAC Rules for naming organic molecules International Union of Pure and Applied Chemists 3 Name Molecular Prefix Formula Methane CH4 Meth Ethane C2H6 Eth Alkanes Propane C3H8 Prop Butane C4H10 But CnH2n+2 Pentane C5H12 Pent Hexane C6H14 Hex Heptane C7H16 Hept Octane C8H18 Oct Nonane C9H20 Non Decane C10H22 Dec 4 Structure of linear alkanes propane butane pentane hexane heptane octane nonane decane 5 Constitutional Isomers: molecules with same molecular formula but differ in the way in which the atoms are connected to each other 6 Physical properties of constiutional isomers 7 Isomers n # of isomers 1 1 2 1 The more carbons in a 3 1 molecule, the more 4 2 possible ways to put 5 3 them together. 6 5 7 9 8 18 9 35 10 75 15 4,347 25 36,797,588 8 Naming more complex molecules hexane C6H14 9 Naming more complex molecules Step 1: identify the longest continuous linear chain: this will be the root name: this is the root name 2 4 6 longest chain = 6 (hexane) 1 3 5 2 4 3 4 3 2 2 1 5 4 1 3 5 correct 1 incorrect longest chain = 5 (pentane) longest chain = 5 (pentane) 1 3 1 2 2 3 4 4 longest chain = 4 (butane) longest chain = 4 (butane) 10 Naming more complex molecules Step 2: identify all functional group (the groups not part of the “main chain”) CH3 2 4 4 3 2 1 5 1 3 5 CH3 main chain: pentane main chain: pentane CH3 1 3 1 2 2 3 4 4 CH3 CH3 CH3 main chain: butane main chain: butane 11 Alkyl groups: fragments of alkanes H H empty space (point where it H C H H C attaches to something else) H H methane methyl CH4 CH3 12 More generally..