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https://www.readbyqxmd.com/read/28647262/development-of-a-hybrid-photo-bioreactor-and-nanoparticle-adsorbent-system-for-the-removal-of-co2-and-selected-organic-and-metal-co-pollutants
#1
Andrea A Rocha, Christian Wilde, Zhenzhong Hu, Oleg Nepotchatykh, Yevgen Nazarenko, Parisa A Ariya
Fossil fuel combustion and many industrial processes generate gaseous emissions that contain a number of toxic organic pollutants and carbon dioxide (CO2) which contribute to climate change and atmospheric pollution. There is a need for green and sustainable solutions to remove air pollutants, as opposed to conventional techniques which can be expensive, consume additional energy and generate further waste. We developed a novel integrated bioreactor combined with recyclable iron oxide nano/micro-particle adsorption interfaces, to remove CO2, and undesired organic air pollutants using natural particles, while generating oxygen...
July 2017: Journal of Environmental Sciences (China)
https://www.readbyqxmd.com/read/28645178/ecological-imperatives-for-aquatic-carbon-dioxide-concentrating-mechanisms
#2
Stephen C Maberly, Brigitte Gontero
In aquatic environments, the concentration of inorganic carbon is spatially and temporally variable and CO2 can be substantially oversaturated or depleted. Depletion of CO2 plus low rates of diffusion cause inorganic carbon to be more limiting in aquatic than terrestrial environments, and the frequency of species with a CO2-concentrating mechanism (CCM), and their contribution to productivity, is correspondingly greater. Aquatic photoautotrophs may have biochemical or biophysical CCMs and exploit CO2 from the sediment or the atmosphere...
June 22, 2017: Journal of Experimental Botany
https://www.readbyqxmd.com/read/28644624/extensive-assessment-of-various-computational-methods-for-aspartate-s-pka-shift
#3
Zhaoxi Sun, Xiaohui Wang, Jianing Song
A series of computational methods for pKa shift prediction are extensively tested on a set of benchmark protein systems, aiming at identifying pitfalls and evaluating their performance on high variants. Including 19 ASP residues in 10 protein systems, the benchmark set consists of both residues with highly shifted pKa values as well as those varying little from the reference value, with an experimental RMS free energy differences of 2.49 kcal/mol with respect to blocked amino acid, namely the RMS pKa shift being 1...
June 23, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28644607/electrochemical-exfoliation-of-graphite-in-aqueous-sodium-halide-electrolytes-towards-low-oxygen-content-graphene-for-energy-and-environmental-applications
#4
Jose Maria Munuera, Juan Ignacio Paredes, Marina Enterria, Ana Pagán, Silvia Villar-Rodil, Manuel Fernando R Pereira, J I Martins, José L Figueiredo, Jose Luis Cenis, Amelia Martinez-Alonso, Juan Manuel D Tascon
Graphene and graphene-based materials have shown great promise in many technological applications, but their large-scale production and processing by simple and cost-effective means still constitute significant issues in the path of their widespread implementation. Here, we investigate a straightforward method for the preparation of a ready-to-use and low oxygen content graphene material that is based on electrochemical (anodic) delamination of graphite in aqueous medium with sodium halides as the electrolyte...
June 23, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28644493/photoelectrochemical-devices-for-solar-water-splitting-materials-and-challenges
#5
Chaoran Jiang, Savio J A Moniz, Aiqin Wang, Tao Zhang, Junwang Tang
It is widely accepted within the community that to achieve a sustainable society with an energy mix primarily based on solar energy we need an efficient strategy to convert and store sunlight into chemical fuels. A photoelectrochemical (PEC) device would therefore play a key role in offering the possibility of carbon-neutral solar fuel production through artificial photosynthesis. The past five years have seen a surge in the development of promising semiconductor materials. In addition, low-cost earth-abundant co-catalysts are ubiquitous in their employment in water splitting cells due to the sluggish kinetics of the oxygen evolution reaction (OER)...
June 23, 2017: Chemical Society Reviews
https://www.readbyqxmd.com/read/28643353/multistructural-microiteration-technique-for-geometry-optimization-and-reaction-path-calculation-in-large-systems
#6
Kimichi Suzuki, Keiji Morokuma, Satoshi Maeda
We propose a multistructural microiteration (MSM) method for geometry optimization and reaction path calculation in large systems. MSM is a simple extension of the geometrical microiteration technique. In conventional microiteration, the structure of the non-reaction-center (surrounding) part is optimized by fixing atoms in the reaction-center part before displacements of the reaction-center atoms. In this method, the surrounding part is described as the weighted sum of multiple surrounding structures that are independently optimized...
June 22, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28642437/human-in-the-loop-optimization-of-exoskeleton-assistance-during-walking
#7
Juanjuan Zhang, Pieter Fiers, Kirby A Witte, Rachel W Jackson, Katherine L Poggensee, Christopher G Atkeson, Steven H Collins
Exoskeletons and active prostheses promise to enhance human mobility, but few have succeeded. Optimizing device characteristics on the basis of measured human performance could lead to improved designs. We have developed a method for identifying the exoskeleton assistance that minimizes human energy cost during walking. Optimized torque patterns from an exoskeleton worn on one ankle reduced metabolic energy consumption by 24.2 ± 7.4% compared to no torque. The approach was effective with exoskeletons worn on one or both ankles, during a variety of walking conditions, during running, and when optimizing muscle activity...
June 23, 2017: Science
https://www.readbyqxmd.com/read/28642073/synthesis-of-biogenic-ag-pd-core-shell-nanoparticles-having-anti-cancer-anti-microbial-functions
#8
Wafa I Abdel-Fattah, M M Eid, Sh I Abd El-Moez, E Mohamed, Ghareib W Ali
Biogenic Ag@Pd core-shell nanoparticles were greenly synthesized within two plant extracts aiming at enhanced anticancer/bactericidal functions. These functions were verified for the two Pd@Ag biogenic core-shell nanoparticles (BCSnp) with constant Pd to several Ag contents. BCSnp were synthesized within two extracts of Almond nuts and Black Berry fruits, four samples each, through simple, low cost and echo friendly microwave route. The BCSnp Surface Plasmon Resonance (SPR) was detected via UV/visible spectrophotometer...
June 19, 2017: Life Sciences
https://www.readbyqxmd.com/read/28641440/accurate-excitation-energies-of-molecules-and-oligomers-from-a-semilocal-density-functional
#9
Guocai Tian, Yuxiang Mo, Jianmin Tao
Excitation energy plays an important role in energy conversion, biological processes, and optical devices. In this work, we apply the Tao-Mo (TM) nonempirical meta-generalized gradient approximation and the combination TMTPSS (TMx + TPSSc), with TPSSc being the correlation part of the original TPSS (Tao-Perdew-Staroverov-Scuseria) to study excitation energies of small molecules and oligomers. Our test set consists of 17 molecules with 134 total excited states, including singlet, triplet, valence, and Rydberg excited states...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641421/effective-empirical-corrections-for-basis-set-superposition-error-in-the-def2-svpd-basis-gcp-and-dft-c
#10
Jonathon Witte, Jeffrey B Neaton, Martin Head-Gordon
With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which-when stripped of BSSE-is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions...
June 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28641412/anti-perovskite-li-battery-cathode-materials
#11
Kwing To Lai, Iryna Antonyshyn, Yurii Prots, Martin Valldor
Through single-step solid-state reactions, a series of novel bichalcogenides with the general composition (Li2Fe)ChO (Ch = S, Se, Te) are successfully synthesized. (Li2Fe)ChO (Ch = S, Se) possess cubic anti-perovskite crystal structures, where Fe and Li are completely disordered on a common crystallographic site (3c). According to Goldschmidt calculations, Li(+) and Fe(2+) are too small for their common atomic position and exhibit large thermal displacements in the crys-tal structure models, implying high cation mobility...
June 23, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28641050/thrifty-females-frisky-males-winter-energetics-of-hibernating-bats-from-a-cold-climate
#12
Zenon J Czenze, Kristin A Jonasson, Craig K R Willis
Mammalian hibernation consists of energy-saving torpor bouts (periods of controlled reduction in body temperature [Tb]) interspersed with brief arousals to normothermic Tb. Frequency and duration of torpor bouts and arousals can affect winter survival and are thought to be influenced by an optimization balancing the energetic benefits of prolonged torpor against the physiological and ecological costs (e.g., accumulation of metabolic wastes). Female little brown bats (Myotis lucifugus) spend their fat reserves more slowly than males during winter, presumably so they can emerge from hibernation in good condition to initiate pregnancy...
July 2017: Physiological and Biochemical Zoology: PBZ
https://www.readbyqxmd.com/read/28641004/performance-of-the-g0w0-method-in-predicting-the-electronic-gap-of-tio2-nanoparticles
#13
Ángel Morales-García, Rosendo Valero, Francesc Illas
Using a relativistic all-electron description and numerical atomic centered orbital basis set the performance of the G0W0 method on the electronic band gap of (TiO(2))n nanoparticles (n=1-20) is investigated. Results are presented for G0W0 on top of hybrid (PBE0 and a modified version with 12.5% of Fock exchange) functionals. The underestimation of the electronic band gap from Kohn-Sham orbital energies is corrected by the quasiparticle energies from G0W0 method which are consistent with the variational ΔSCF approach...
June 22, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28640524/carbon-coated-li3-vo4-spheres-as-constituents-of-an-advanced-anode-material-for-high-rate-long-life-lithium-ion-batteries
#14
Laifa Shen, Shuangqiang Chen, Joachim Maier, Yan Yu
Lithium-ion batteries are receiving considerable attention for large-scale energy-storage systems. However, to date the current cathode/anode system cannot satisfy safety, cost, and performance requirements for such applications. Here, a lithium-ion full battery based on the combination of a Li3 VO4 anode with a LiNi0.5 Mn1.5 O4 cathode is reported, which displays a better performance than existing systems. Carbon-coated Li3 VO4 spheres comprising nanoscale carbon-coating primary particles are synthesized by a morphology-inheritance route...
June 22, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28640445/ubiquitin-ligases-and-posttranslational-regulation-of-energy-in-the-heart-the-hand-that-feeds
#15
David I Brown, Traci L Parry, Monte S Willis
Heart failure (HF) is a costly and deadly syndrome characterized by the reduced capacity of the heart to adequately provide systemic blood flow. Mounting evidence implicates pathological changes in cardiac energy metabolism as a contributing factor in the development of HF. While the main source of fuel in the healthy heart is the oxidation of fatty acids, in the failing heart the less energy efficient glucose and glycogen metabolism are upregulated. The ubiquitin proteasome system plays a key role in regulating metabolism via protein-degradation/regulation of autophagy and regulating metabolism-related transcription and cell signaling processes...
June 18, 2017: Comprehensive Physiology
https://www.readbyqxmd.com/read/28638944/the-effect-of-fight-cost-structure-on-fighting-behaviour-involving-simultaneous-decisions-and-variable-investment-levels
#16
Mark Broom, Michal Johanis, Jan Rychtář
In the "producer-scrounger" model, a producer discovers a resource and is in turn discovered by a second individual, the scrounger, who attempts to steal it. This resource can be food or a territory, and in some situations, potentially divisible. In a previous paper we considered a producer and scrounger competing for an indivisible resource, where each individual could choose the level of energy that they would invest in the contest. The higher the investment, the higher the probability of success, but also the higher the costs incurred in the contest...
June 21, 2017: Journal of Mathematical Biology
https://www.readbyqxmd.com/read/28637813/contribution-of-blood-oxygen-and-carbon-dioxide-sensing-to-the-energetic-optimization-of-human-walking
#17
Jeremy D Wong, Shawn M O'Connor, Jessica C Selinger, J Maxwell Donelan
People can adapt their gait to minimize energetic cost, indicating that walking's neural control has access to ongoing measurements of the body's energy use. Here we test the hypothesis that an important source of energetic cost measurements arises from blood gas receptors that are sensitive to oxygen and carbon dioxide concentrations. These receptors are known to play a role in regulating other physiological processes related to energy consumption, such as ventilation rate. And due to the role of oxygen and carbon dioxide in oxidative metabolism, sensing their levels can provide an accurate estimate of the body's total energy use...
June 21, 2017: Journal of Neurophysiology
https://www.readbyqxmd.com/read/28637188/the-influence-of-whole-corn-feeding-method-during-the-finishing-stage-on-the-performance-of-overfed-mule-ducks
#18
J Arroyo, F Lavigne, L Fortun-Lamothe
The aim of this trial was to compare 2 feeding systems based on whole corn, a loose-mix and a free-choice feeding system, during the finishing stage on the performance of ducks. Five hundred sixteen day-old male mule ducks (Muscovy drake × Pekin duck) were divided into 3 groups that differed in the presentation of the diet they received between 58 and 88 d of age: a complete pelleted diet (Control (CON) group; AMEn 12.1 MJ/kg, CP 15.0%) containing 500 g of corn per kg; or whole corn (AMEn 13.9 MJ/kg, CP 7...
June 20, 2017: Poultry Science
https://www.readbyqxmd.com/read/28636826/degradation-mechanisms-of-magnesium-metal-anodes-in-electrolytes-based-on-cf3so2-2n-at-high-current-densities
#19
Hyun Deog Yoo, Sang-Don Han, Igor L Bolotin, Gene M Nolis, Ryan D Bayliss, Anthony K Burrell, John T Vaughey, Jordi Cabana
The energy density of rechargeable batteries utilizing metals as anodes surpasses Li-ion batteries, which employ carbon instead. Among possible metals, magnesium represents a potential alternative to the conventional choice, lithium, in terms of storage density, safety, stability, and cost. However, a major obstacle for metal-based batteries is the identification of electrolytes that show reversible deposition/dissolution of the metal anode and support reversible intercalation of ions into a cathode. Traditional Grignard-based Mg electrolytes are excellent toward reversible deposition of Mg, but their limited anodic stability and compatibility with oxide cathodes hinder their applicability in Mg batteries with higher voltage...
June 21, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28636358/transferable-atom-centered-potentials-for-the-correction-of-basis-set-incompleteness-errors-in-density-functional-theory
#20
Alberto Otero-de-la-Roza, Gino A DiLabio
Recent progress in the accurate calculation of non-covalent interactions has enabled density-functional theory (DFT) to model systems relevant in biological and supramolecular chemistry. The application of DFT methods using atom-centered Gaussian basis sets to large systems is limited by the number of basis functions required to accurately model thermochemistry and, in particular, weak intermolecular interactions. Basis-set incompleteness error (BSIE) arising from the use of incomplete basis sets leads to erroneous intermolecular energies, bond dissociation energies, and structures...
June 21, 2017: Journal of Chemical Theory and Computation
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