Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “zero energy”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

LDRD 2022 Annual Report: Laboratory Directed Research and Development Program Activities

Each year, Brookhaven National Laboratory (BNL) is required to provide a report of its completed Laboratory Directed Research and Development Program (LDRD) projects to the Department of Energy (DOE) Office of Scientific and Technical Information in accordance with DOE Order 413.2C Chg1 (MinChg) dated August 2, 2018. This report provides a detailed look at the scientific and technical activities for each of the LDRD projects funded by BNL in FY 2022, in fulfillment of that requirement. In FY 2022, the BNL LDRD Program funded 70 projects, 30 of which were new starts, at a total cost of $17.2M. The investments that BNL makes in its LDRD program support the Laboratory’s strategic goals. BNL has identified seven scientific initiatives that define the Laboratory’s scientific future and that will enable it to realize its overall vision. This requires simultaneous excellence in all aspects of BNL’s work – from science and operations, to external partnerships with the local, state, and national communities, and beyond. This is enabled by safe, efficient, and secure operations; by an unwavering commitment to a diverse, equitable, and inclusive environment, including workforce development, both with staff and reaching out to the community; and by a strong focus on renewed infrastructure. The seven scientific initiatives are: 1) Nuclear Physics: uncover the structure of visible matter by constructing and operating the Electron-Ion Collider at BNL to maintain international leadership in nuclear physics for decades; 2) Clean Energy and Climate: support a net-zero U.S. economy through fundamental research in basic energy and climate sciences to revolutionize grid-scale storage, renewable integration, and the study of atmospheric processes with a new facility to improve climate predictability; 3) Quantum Information Science and Technology: discover new quantum materials to enhance quantum computers and develop an entanglement sharing quantum network as a prototype for the first quantum internet; 4) Discovery Science Driven by the Human-AI Facility Integration: revolutionize the operation of experiments across the sciences at user facilities and in core programs; 5) High Energy Physics: understand the origin of space and time with the ATLAS high luminosity upgrade at CERN and the future Long Baseline Neutrino Facility/Deep Underground Neutrino Experiment; 6) Isotope Production: accelerate and expand isotope production to ensure the security of the Nation’s supply; 7) Accelerator Science and Technology: harness the cross-cutting accelerator science expertise at BNL to develop new facilities, improve and expand its user facilities, and promote the use of accelerators in industry. The funded projects support BNL’s seven scientific initiatives and priority programs as well as new areas of research and competencies at the Laboratory that are consistent with the Laboratory’s vision and mission. In total, these LDRD investments supported 43 postdoctoral researchers in whole or in part and resulted in 138 publications and 7 awards. This Program Activities Report represents the future of BNL science; it is an impressive body of exploratory work that investigates many scientific and technical directions in support of the DOE and BNL missions.

99 GENERAL AND MISCELLANEOUS↗
NASA NTRS1997

Effects of Gravity on Sheared and Nonsheared Turbulent Nonpremixed Flames

The present numerical study is concerned with the fundamental physics of the multi-way interaction between turbulence, chemical reaction and buoyancy in a nonpremixed flame. The method of direct numerical simulation (DNS) is used to solve the instantaneous three-dimensional governing equations (continuity, Navier-Stokes, species mass fractions and energy) under the zero-Mach number assumption. Because of the present supercomputer limitations, we consider two simple flow geometries, namely an initially uniform flow without shear (equivalent to grid-generated turbulence) and an initially uniform shear flow. In each flow, the fuel and oxidant initially exist as two separate streams. As the reactants mix, chemical reaction takes place and exothermic energy is released causing variations in density. In the presence of a gravity field, the spatial and temporal distributions of the induced buoyancy forces depend on the local density gradients and the direction of the gravitational acceleration.

Elghobashi, Said↗
DOE OSTI2025

First observation of strange baryon enhancement with effective energy in pp collisions at the LHC

The production of (multi-)strange hadrons is measured at midrapidity in proton-proton collisions at $\sqrt{s}$ = 13 TeV as a function of the local charged-particle multiplicity in the pseudorapidity interval |η| < 0.5 and of the very-forward energy measured by the ALICE Zero-Degree Calorimeters. The latter provides information on the effective energy, i.e. the energy available for particle production in the collision once subtracted from the centre-of-mass energy. The yields of K$^{0}_{s}$, $Λ$ + $\overline{Λ}$, and $Ξ$ – + $\overline{Ξ}$ + per charged-particle increase with the effective energy. In addition, this work exploits a multi-differential approach to decouple the roles of local multiplicity and effective energy in such an enhancement. The results presented in this article provide new insights into the interplay between global properties of the collision, such as the initial available energy in the event, and the locally produced final hadronic state, connected to the charged-particle multiplicity at midrapidity. Notably, a strong increase of strange baryon production with effective energy is observed for fixed charged-particle multiplicity at midrapidity. These results are discussed within the context of existing phenomenological models of hadronisation implemented in different tunes of the PYTHIA 8 event generator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Innovating the next generation of commercial smart building software

Nearly 30% of commercial building energy use is wasted due to equipment faults and HVAC controls problems. The result is increased emissions, compromised comfort and productivity, and less reliable coordination of building power needs with a clean grid. The energy impact alone represents $17 billion in potential savings. Today’s smart building software provides a robust solution to address these operational deficiencies. Energy management and information systems (EMIS) are saving up to 9% on average, with two-year paybacks. They are being incorporated into energy management processes, commissioning services, and utility programs. As effective as they are, two barriers prevent even deeper benefits; limited personnel to fix problems once they are identified, and the expense and time to manually implement changes in control systems. In partnership with the research community, the EMIS industry is developing new capabilities to overcome these barriers. Moving beyond siloed products for either fault detection and diagnostics, or optimal control, these new capabilities empower users to not only automatically identify faults, but also to push corrective action, and control improvements to their buildings. In this paper, several areas for enhancements are documented: ‘one-time’ correction of faults such as setpoints, schedules, and economizer lockouts; short-term active testing for automated proportional integral derivative (PID) loop tuning and functional testing; and continuous supervisory control for demand flexibility and year-round efficiency. Results are presented from a pair of partner implementations out of a dozen providers integrating these enhancements into their products, including field tests from across the country, and insights into operator acceptance and integration into operations and maintenance practices.

Casillas, Armando↗
NASA NTRS1976

Conjugate quasilinear Dirichlet and Neumann problems and a posteriori error bounds

Quasilinear Dirichlet and Neumann problems on a rectangle D with boundary D prime are considered. Using these concepts, conjugate problems, that is, a pair of one Dirichlet and one Neumann problem, the minima of the energies of which add to zero, are introduced. From the concept of conjugate problems, two-sided bounds for the energy of the exact solution of any given Dirichlet or Neumann problem are constructed. These two-sided bounds for the energy at the exact solution are in turn used to obtain a posteriori error bounds for the norm of the difference of the approximate and exact solutions of the problem. These bounds do not involve the unknown exact solution and are easily constructed numerically.

Lavery, J. E.↗
DOE OSTI2023

Scenarios for Future Energy Systems

Energy systems in the U.S. and globally have continuously changed and expanded over the past 200 years, from animal and biomass based energy to electricity and petroleum for heat, light, transportation, and industries of all kinds. The most recent two decades have experienced a significant increase in the use of natural gas, solar, and wind energy, as well as energy efficiency, due to both technology breakthroughs and public policy. With history as a guide, we can expect on-going transformation of our energy system in future decades, including increased electrification and advanced energy technologies, ideally helping meet societal goals of reducing pollution, improving quality of human life, and preserving ecosystems. Scenario modeling is an important tool for planning energy system transformations toward specific goals - such as net-zero greenhouse gas emissions, 100% renewable energy, or energy security - particularly when there are multiple options, conflicting objectives, and significant unknowns about a path forward. This presentation will review the history of energy transitions and the future policy and societal objectives on energy. Then it will summarize multiple scenario studies of future energy systems, with a focus on "100% studies" and the challenges to meeting those objectives. It will also outline of a few of the technologies being researched now that could advance the ongoing energy transition.

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY,↗
DOE OSTI2022

Optimal Gas-Electric Energy System Decarbonization Planning

As energy utilities implement climate change mitigation policies, system planners require strategies for achieving affordable emissions reductions. Coordinated planning of electric power and natural gas systems will allow synergistic investments to address cross-sector operational constraints, competing uses for net-zero emissions fuels, and shifts in energy demands across energy carriers. In this study, we develop a novel optimization program that finds the cost-minimizing mix of infrastructure expansion or reduction across gas and electric systems to satisfy sector-specific emissions constraints. Alongside energy supply resources, our framework allows for central-planning of end-use equipment stocks to allow switching between gas and electric appliances upon failure or premature replacement. The proposed model is used to simulate case study scenarios for a benchmark 24-pipe gas network coupled to a 24-node power system test network. We find that electrification of greater than 80% of core gas demands is a component of the least-cost solution for modeled energy systems. Despite this substitution, the gas system is maintained to service difficult-to-electrify customers and to deliver net-zero emissions gas to electricity generators in times of peak electricity demand. Restricting electrification of gas appliances increases reliance on power- to-gas technologies and increases annual costs by 15% in 2040. Neglecting constraints on pipeline blending of hydrogen can produce a misleading result that relies on hydrogen blend fractions of greater than 50%. In all cases, we find the average costs of delivered gas increase nearly 5-fold across the decarbonization transition, highlighting the importance of future work investigating cost-allocation strategies for ensuring an equitable energy transition.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Ecosystem-Level Biomimicry for the Built Environment: Adopting Systems Ecology Principles for the Control of Heterogeneous Energy Systems

This paper presents, to our knowledge, the first system-level engineering study to bio-mimic the cybernetics and flow dynamics of energy resources in natural ecosystems for the control of heterogeneous energy infrastructures in the built environment. To this end, we introduce a novel Biomimetic Pulsing State (BPS) control that functionally mimics mature ecosystems. A preliminary Modelica-based case study features a single-family residential building with electrical and HVAC subsystems. The BPS control objective is to minimize the energy exchange between the building and the grid for the purposes of future self-supporting buildings and grid stability. The building contains PV, a wind turbine, a battery storage system, and a fan coil/heat pump HVAC system served by an ambient district energy network. Evaluating the control performance (BPS vs. constant setpoint) over several renewable energy scenarios (net importer, net zero, net exporter), simulation results show how the building's HVAC system can dynamically adjust its electrical load and temperatures to the electrical system's net energy status in real-time with BPS control. As a net importer, the heat pump consumed 29% less energy and its peak power reduced by 15% with BPS control compared to the constant setpoint case, with the zone air temperature 1 degree C lower on average. As a net exporter, the heat pump effectively consumed the same energy, but the peak power increased by 34% with BPS control, while the zone air temperature was 1 degree C higher when renewable energy was abundant, preheating the home. BPS and constant setpoint control produced comparable results under a net zero scenario. While further evaluation is essential, BPS control may help communities meet their sustainability and resiliency targets as they transition towards fully distributed and renewable energy grids.

biomimicry↗
NASA NTRS1972

Solar modulation of galactic cosmic rays. 3: Implications of the Compton-Getting coefficient

Spectra of modulated galactic cosmic rays are expressed in terms of the Compton-Getting coefficient C. This parameter can reveal the energy range over which the force field approximation is valid, and the range where convection effects dominate those of diffusion. A value of C near zero over an extended low energy range implies that the radial gradient at low energies can not be large. This small gradient may imply that the diffusion coefficient increases beyond 1 AU less rapidly than proportionally to heliocentric radial distance, and/or there is essentially no scattering for a sizeable distance from the Sun to earth. The behavior of C with rigidity (or energy) is discussed in terms of the omnidirectional distribution function f sub zero. Contours of constant f sub zero in the heliocentric distance vs rigidity plane are useful for illustrating the mean rigidity loss experienced by cosmic rays in the interplanetary medium.

Fisk, L. A.↗
NASA NTRS1992

Of narrow lines and beaming in the strong-field SSC emission model

The synchrotron self-Compton (SSC) emission model for gamma-ray bursts is capable of producing narrow line features for a variety of modelled field strengths, primary electron injection distributions and burst luminosities. Multiple resonant scattering with synchrotron continuum photons efficiently traps and cools pairs in the ground state to an average energy where the Compton energy loss rate is zero. Annihilation between pairs in these cooled distributions can be very efficient. For isotropic injection of primary electrons, there is an anti-correlation of the intensity of the angular-binned emission between the portions of the continuum spectrum below the cyclotron peak and above the annihilation line feature. Small-angle emission dominates the continuum above the annihilation line feature and is smooth through the line up to the pair production cut-off, which can be above several MeV for small enough angles. The angle-averaged annihilation line is made of components which can have peak emission centered at energies away from 511 keV, due to Doppler shifting. For beamed injection,the annihilation line breaks up into relatively narrow components in the angular emission, which sum into a broad feature in the angle-averaged emission.

Preece, Robert D.↗
DOE OSTI2022

Challenges and Opportunities in Decarbonizing the U.S. Energy System

The United States has pledged to develop a 100% carbon-free electric power system by 2035 and a net-zero-emissions economy by 2050. While important advancements have been made in the scale, performance, and economics of clean energy technologies, meeting the nation's ambitious goals will not only require their deployment at scale, but also additional innovation and effective integration of different solutions. Technological developments across the broad suite of low-carbon energy solutions are advancing rapidly, with ongoing innovations in renewable electricity generation, industrial processes, and energy-saving technologies and services, including LED lighting, induction heating, electric vehicles, energy storage solutions, and mobility as a service, plus smart devices, controls, and more efficient and smart buildings. Combining renewable electricity with biotic and abiotic pathways to produce chemicals, fuels, and materials promises to deliver new solutions. Grid-interactive buildings and communities, integrating transportation infrastructure and vehicles, are likely to be significant components of any zero-carbon energy strategy. Low-carbon industrial manufacturing will also make strong contributions to a net-zero economy. While the technical prospects appear promising, variations in the state of infrastructure, jurisdictional and social equity, pollution, economic and socio-cultural constraints, energy resource availability, and supply chain dynamics found in different locations present a range of challenges and demand customized solutions. This paper provides a critical review and offers new insights into the technical, infrastructure, analytic, political, and economic challenges faced in translating the nation's ambitious net-zero-emissions goals into feasible and reliable implementation action plans.

circular economy↗
DOE OSTI2020

TiO2 Nanocrystal-Framed Li 2 TiSiO 5 Platelets for Low-Voltage Lithium Battery Anode

Titanium-based anode materials are attracting considerable attention for use in high-performance lithium-ion batteries, but the compromised energy density caused by high voltage plateaus and unsatisfactory capacities severely retards their practical applications. Herein, a molten-salt synthesis of Li 2 TiSiO 5 crystalline platelets and a subsequent selective facet modification by in situ growth of TiO 2 nanocrystal frames are facilely achieved. The discharge voltage plateau at around 0.5 V renders the Li 2 TiSiO 5 anode safe compared with graphite and confers a high energy density compared with zero-strain Li 4 Ti 5 O 12 anode. With the optimized size, structure, and content of modified TiO2 nanocrystals associated with the exposed (001) plane of Li 2 TiSiO 5 , the Li 2 TiSiO 5 -based anodes can deliver a capacity of above 300 mAh g -1 , enhanced rate performance, and a capacity retention of 66% after 10 000 cycles. In situ X-ray diffraction and ex situ transmission electron microscopy have demonstrated the structural stability of the anodes upon charge/discharge. Further theoretical calculation reveals 3D migration paths of Li + ions in Li 2 TiSiO 5 . The selective modification of in situ grown TiO2 nanocrystals on certain facets of crystallites opens a new door for the development of electrode materials possessing superior electrochemical properties.

anodes↗
DOE OSTI2022

Towards Energy-Positive Buildings through a Quality-Matched Energy Flow Strategy

Current strategies for net-zero buildings favor envelopes with minimized aperture ratios and limiting of solar gains through reduced glazing transmittance and emissivity. This load-reduction approach precludes strategies that maximize on-site collection of solar energy, which could increase opportunities for net-zero electricity projects. To better leverage solar resources, a whole-building strategy is proposed, referred to as “Quality-Matched Energy Flows” (or Q-MEF): capturing, transforming, buffering, and transferring irradiance on a building’s envelope—and energy derived from it—into distributed end-uses. A mid-scale commercial building was modeled in three climates with a novel Building-Integrated, Transparent, Concentrating Photovoltaic and Thermal fenestration technology (BITCoPT), thermal storage and circulation at three temperature ranges, adsorption chillers, and auxiliary heat pumps. BITCoPT generated electricity and collected thermal energy at high efficiencies while transmitting diffuse light and mitigating excess gains and illuminance. The balance of systems satisfied cooling and heating demands. Relative to baselines with similar glazing ratios, net electricity use decreased 71% in a continental climate and 100% or more in hot-arid and subtropical-moderate climates. Total EUI decreased 35%, 83%, and 52%, and peak purchased electrical demands decreased up to 6%, 32%, and 20%, respectively (with no provisions for on-site electrical storage). Decreases in utility services costs were also noted. These results suggest that with further development of electrification the Q-MEF strategy could contribute to energy-positive behavior for projects with similar typology and climate profiles.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Utilizing high-resolution genetic markers to track population-level exposure of migratory birds to renewable energy development

With new motivation to increase the proportion of energy demands met by zero-carbon sources, there is a greater focus on efforts to assess and mitigate the impacts of renewable energy development on sensitive ecosystems and wildlife, of which birds are of particular interest. One challenge for researchers, due in part to a lack of appropriate tools, has been estimating the effects from such development on individual breeding populations of migratory birds. To help address this, we utilize a newly developed, high-resolution genetic tagging method to rapidly identify the breeding population of origin of carcasses recovered from renewable energy facilities and combine them with maps of genetic variation across geographic space (called ‘genoscapes’) for five species of migratory birds known to be exposed to energy development, to assess the extent of population-level effects on migratory birds. We demonstrate that most avian remains collected were from the largest populations of a given species. In contrast, those remains from smaller, declining populations made up a smaller percentage of the total number of birds assayed. Results suggest that application of this genetic tagging method can successfully define population-level exposure to renewable energy development and may be a powerful tool to inform future siting and mitigation activities associated with renewable energy programs.

14 SOLAR ENERGY↗
DOE OSTI2022

U.S. Solar System Decommissioning Policies

In the United States, cumulative installed utility-scale solar photovoltaic (PV) capacity reached more than 60 gigawatts (GW)dc at the end of 2020. Federal and state renewable energy and net-zero emissions policies will continue to drive solar development in the United States with installed utility-scale PV projected to quadruple (240 GWdc) by 2030. Although more than 75% of all U.S. installed utility-scale PV came online in the last 5 years, federal, state, and local governments are planning for system decommissioning. Our research found that as of April 2021, one federal agency, the Bureau of Land Management (BLM), and 15 U.S. states have solar decommissioning policies in place. North Carolina is also in the process of drafting solar decommissioning regulations, and at least 4 states (Maine, Pennsylvania, West Virginia, Texas) proposed solar decommissioning bills in the 2021 legislative session. This presentation looks at U.S. federal and state solar decommissioning policies who they apply to, when they apply, the requirements/responsibilities, and what the impacts are.

circular economy↗
DOE OSTI2024

Retrofitting Holcim Ste. Genevieve Cement Plant with CO2 Capture Plant Using Air Liquide Cryocap™ FG Technology

The global cement manufacturing industry is a major contributor to carbon dioxide emissions. The International Energy Agency's "Net Zero Emissions by 2050 Scenario" identifies CCS as a major strategy for meeting that goal. This project is among the first attempts to transfer capture technology developed at coal-fired power plants to the cement industry. The main objective of the project is to execute and complete a front-end engineering and design (FEED) studies for commercial-scale, carbon capture projects that separates 95% of the total CO2 emissions at the Holcim (US) Ste. Genevieve cement manufacturing facility using Air Liquide’s Pressure Swing Adsorption system (PSA) assisted Cryocap™ technology. The Holcim Ste. Genevieve cement plant in Missouri, US, boasts one of the largest single cement production lines in the world, with a capacity of approximately 12,000 t/day. The plant currently uses traditional fuels, namely coal and petcoke. The captured CO2 will be pipeline and geological storage grade. The industrial host site emits approximately 3.0 million tonne CO2/yr. Air Liquide’s Cryocap™ technology has been developed over the last 18+ years for CO2 capture applications. It has been shown to be applicable to a variety of industrial applications (e.g., steel, cement, SMR, Fluidized Catalytic Crackers (FCCs)). Cryocap™ FG consists of a Pressure Swing Adsorption (PSA) unit coupled with a Cryogenic System. The PSA pre-concentrates the CO2 from the flue gas, while the cryogenic unit enables the CO2 purity to be increased to the desired level. The project team is led by the Prairie Research Institute at the University of Illinois at Urbana-Champaign. The tasks include: complete FEED study for retrofitting the industrial facility with a carbon capture system to support developing a detailed cost estimate; business case analysis outlining the anticipated revenue and credits if projects was built and operated; technoeconomic analysis (TEA) outlining how capture system achieves DOE capture goals; and life cycle (LCA) analysis demonstrating zero net carbon emissions. The FEED study was successfully completed. This includes completing the process basis of design; preliminary engineering; outside battery limits (OSBL) detailed engineering including a Zero Liquid Discharge (ZLD) wastewater treatment system; inside battery limits (ISBL) detailed engineering [1]. An overall project capital cost estimate within a -20%/+30% accuracy was developed. The major contributors to the Total Plant Cost (TPC), by system, are the costs associated with the Outside Battery Limit (OSBL) section of the plant which includes a new river water intake structure and a Zero Liquid Discharge (ZLD) system. By cost category, the major contributors to the TPC are equipment and subcontractor costs, followed closely by engineering, construction management, home office and contractor fees. The TEA has been created to reflect the findings of the project. It analyzes the economic performance of the Cryocap™ technology by reviewing the estimated capital costs, operating cost, and revenue. The Cost of Capture (COC) associated with the Cryocap™ technology for 95% CO2 capture, when considering NETL 2018 economic assumptions (42/58 debt/equity ratio, 5.15% interest on debt and 1.42% return on equity in real dollars) and 2022 economic assumptions (42/58 debt/equity ratio, 8.82% interest on debt and 4.90% return on equity in real dollars) was found to be much lower than that for the DOE-NETL’s base-line cases. The highest contributors to the COC are annualized capital expenditures (CAPEX) and electricity consumption which can be offset by using lower cost renewable sources. The LCA was conducted using OpenLCA which is an open-source software that is recommended by NETL. The database utilized for this study was a modified version of TRACI 2.1 (developed by the US. Environmental Protection Agency’s National Risk Management Research Laboratory and modified by NETL). The Cryocap™ FG technology does not consume fuels in significant quantities and does not utilize specialized chemical solvents subject to decomposition, such as those utilized in amine-based carbon capture systems. The Cryocap™ FG technology mainly utilizes electricity as its energy input; hence, its calculated emissions are mainly associated with the generation of electricity offsite and are dependent on the energy matrix of the grid at the time of project implementation. The water consumption impact of the Cryocap™ FG is mostly for makeup of the water lost by evaporation in the cooling tower; however, the carbon capture plant will be equipped with a ZLD system to avoid effluent streams and minimize water consumption. The successful construction and operation of this plant based on this study results will provide a means to demonstrate an economically attractive and transformational capture technology that can be used to retrofit existing plants and be deployed at new plants.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1981

Quantum chemical calculation of the equilibrium structures of small metal atom clusters

A decomposition of the molecular energy is presented that is motivated by the atom superposition and electron delocalization physical model of chemical binding. The energy appears in physically transparent form consisting of a classical electrostatic interaction, a zero order two electron exchange interaction, a relaxation energy, and the atomic energies. Detailed formulae are derived in zero and first order of approximation. The formulation extends beyond first order to any chosen level of approximation leading, in principle, to the exact energy. The structure of this energy decomposition lends itself to the fullest utilization of the solutions to the atomic sub problems to simplify the calculation of the molecular energy. If nonlinear relaxation effects remain minor, the molecular energy calculation requires at most the calculation of two center, two electron integrals. This scheme thus affords the prospects of substantially reducing the computational effort required for the calculation of molecular energies.

Kahn, L. R.↗
NASA NTRS1986

A reanalysis of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds

New theoretical and experimental results have prompted a reinvestigation of the HCO(+)/HOC(+) abundance ratio in dense interstellar clouds. These results pertain principally but not exclusively to the reaction between HOC(+) and H2, which was previously calculated by DeFrees et al. (1984) to possess a large activation energy barrier. New calculations, reported here, indicate that this activation energy barrier is quite small and may well be zero. In addition, experimental results at higher energy and temperature indicate strongly that the reaction proceeds efficiently at interstellar temperatures. If HOC(+) does indeed react efficiently with H2 in interstellar clouds, the calculated HCO(+)/HOC(+) abundance ratio rises to a substantially greater value under standard dense cloud conditions than is deduced via the tentative observation of HOC(+) in Sgr B2.

Jarrold, M. F.↗