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https://www.readbyqxmd.com/read/29052671/quantum-confinement-of-molecular-deuterium-clusters-in-carbon-nanotubes-ab-initio-evidence-for-hexagonal-close-packing
#1
María Pilar de Lara-Castells, Andreas W Hauser, Alexander O Mitrushchenkov, Ricardo Fernández-Perea
An ab initio study of quantum confinement of deuterium clusters in carbon nanotubes is presented. First, density functional theory (DFT)-based symmetry-adapted perturbation theory is used to derive parameters for a pairwise potential model describing the adsorbate-nanotube interaction. Next, we analyze the quantum nuclear motion of N D2 molecules (N < 4) confined in carbon nanotubes using a highly accurate adsorbate-wave-function-based approach, and compare it with the motion of molecular hydrogen. We further apply an embedding approach and study zero-point energy effects on larger hexagonal and heptagonal structures of 7-8 D2 molecules...
October 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29052551/planning-low-carbon-electricity-systems-under-uncertainty-considering-operational-flexibility-and-smart-grid-technologies
#2
Rodrigo Moreno, Alexandre Street, José M Arroyo, Pierluigi Mancarella
Electricity grid operators and planners need to deal with both the rapidly increasing integration of renewables and an unprecedented level of uncertainty that originates from unknown generation outputs, changing commercial and regulatory frameworks aimed to foster low-carbon technologies, the evolving availability of market information on feasibility and costs of various technologies, etc. In this context, there is a significant risk of locking-in to inefficient investment planning solutions determined by current deterministic engineering practices that neither capture uncertainty nor represent the actual operation of the planned infrastructure under high penetration of renewables...
August 13, 2017: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
https://www.readbyqxmd.com/read/29052547/partial-differential-equation-methods-for-stochastic-dynamic-optimization-an-application-to-wind-power-generation-with-energy-storage
#3
Paul Johnson, Sydney Howell, Peter Duck
A mixed financial/physical partial differential equation (PDE) can optimize the joint earnings of a single wind power generator (WPG) and a generic energy storage device (ESD). Physically, the PDE includes constraints on the ESD's capacity, efficiency and maximum speeds of charge and discharge. There is a mean-reverting daily stochastic cycle for WPG power output. Physically, energy can only be produced or delivered at finite rates. All suppliers must commit hourly to a finite rate of delivery C, which is a continuous control variable that is changed hourly...
August 13, 2017: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
https://www.readbyqxmd.com/read/29051961/hierarchically-interconnected-nitrogen-doped-carbon-nanosheets-for-an-efficient-hydrogen-evolution-reaction
#4
Hao Wang, Qinghua Yi, Lijun Gao, Yongqian Gao, Tingting Liu, Ying-Bing Jiang, Yinghui Sun, Guifu Zou
Exploring low-cost and efficient electrocatalysts based on earth-abundant elements for the hydrogen evolution reaction (HER) is of great importance for the development of clean and renewable energy. In this work, we report a facile self-foaming strategy for synthesis of hierarchically interconnected nitrogen-doped carbon nanosheets (NCNS). The doping N species within the 3D interconnected carbon network affords rich active sites for the HER and facilitates fast charge transfer. As a result, the NCNS exhibit excellent catalytic activity with an onset potential of -65 mV, and a Tafel slope of 81 mV dec(-1) with robust stability over 10 h in acidic media...
October 20, 2017: Nanoscale
https://www.readbyqxmd.com/read/29051498/normal-and-inverted-regimes-of-charge-transfer-controlled-by-density-of-states-at-polymer-electrodes
#5
M Rudolph, E L Ratcliff
Conductive polymer electrodes have exceptional promise for next-generation bioelectronics and energy conversion devices due to inherent mechanical flexibility, printability, biocompatibility, and low cost. Conductive polymers uniquely exhibit hybrid electronic-ionic transport properties that enable novel electrochemical device architectures, an advantage over inorganic counterparts. Yet critical structure-property relationships to control the potential-dependent rates of charge transfer at polymer/electrolyte interfaces remain poorly understood...
October 19, 2017: Nature Communications
https://www.readbyqxmd.com/read/29051228/thermal-strategies-of-king-penguins-during-prolonged-fasting-in-water
#6
Agnès Lewden, Manfred R Enstipp, Batshéva Bonnet, Caroline Bost, Jean-Yves Georges, Yves Handrich
Most animals experience periods of unfavourable conditions, challenging their daily energy balance. During breeding, king penguins fast voluntarily for up to 1.5 months in the colony, after which they replenish their energy stores at sea. However, at sea, birds might encounter periods of low foraging profitability, forcing them to draw from previously stored energy (e.g. subcutaneous fat). Accessing peripheral fat stores requires perfusion, increasing heat loss and thermoregulatory costs. Hence, how these birds balance the conflicting demands of nutritional needs and thermoregulation is unclear...
October 19, 2017: Journal of Experimental Biology
https://www.readbyqxmd.com/read/29048992/eurasian-red-squirrels-show-little-seasonal-variation-in-metabolism-in-food-enriched-habitat
#7
James M Turner, Stephanie Reher, Lisa Warnecke, Kathrin H Dausmann
Energy expenditure and ambient temperature (Ta) are intrinsically linked through changes in an animal's metabolic rate. While the nature of this relationship is stable, the breadth of change in thermoregulatory cost varies with body size and physiological acclimatization to season. To explore seasonal metabolic changes of small mammals, we studied a population of Eurasian red squirrels (Sciurus vulgaris) in a seminatural environment with a year-round supply of natural and supplemented food. In each season we measured the metabolic rate of wild-caught red squirrels, using open-flow respirometry, and hypothesized that individuals would make adjustments to contend with seasonal weather conditions...
November 2017: Physiological and Biochemical Zoology: PBZ
https://www.readbyqxmd.com/read/29048202/editorial-comment-for-zhang-et-al-end-2017-0095-or-r1
#8
Peter John Gilling
Since HoLEP was first described 20 years ago[1] there have been an increasing number of energy sources and techniques described to endoscopically enucleate the prostatic adenoma for BPH management [2]. Robotic-assisted laparoscopic techniques have developed in parallel, largely driven by Radical Prostatectomy for prostate cancer treatment, but recently applied to simple prostatectomy for BPH [3]. Both HoLEP and RASP are most compelling when applied to large prostates (>80g) when procedures such as TURP and Vaporization become less justifiable on both safety and efficacy grounds...
October 19, 2017: Journal of Endourology
https://www.readbyqxmd.com/read/29047123/parallel-implementation-of-efficient-charge-charge-interaction-evaluation-scheme-in-periodic-divide-and-conquer-density-functional-tight-binding-calculations
#9
Yoshifumi Nishimura, Hiromi Nakai
A low-computational-cost algorithm and its parallel implementation for periodic divide-and-conquer density-functional tight-binding (DC-DFTB) calculations are presented. The developed algorithm enables rapid computation of the interaction between atomic partial charges, which is the bottleneck for applications to large systems, by means of multipole- and interpolation-based approaches for long- and short-range contributions. The numerical errors of energy and forces with respect to the conventional Ewald-based technique can be under the control of the multipole expansion order, level of unit cell replication, and interpolation grid size...
October 18, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/29047063/life-cycle-impacts-of-shower-water-waste-heat-recovery-case-study-of-an-installation-at-a-university-sport-facility-in-the-uk
#10
Kenneth Ip, Kaiming She, Kemi Adeyeye
Recovering heat from waste water discharged from showers to preheat the incoming cold water has been promoted as a cost-effective, energy-efficient, and low-carbon design option which has been included in the UK's Standard Assessment Procedure (SAP) for demonstrating compliance with the Building Regulation for dwellings. Incentivized by its carbon cost-effectiveness, waste water heat exchangers (WWHX) have been selected and incorporated in a newly constructed Sports Pavilion at the University of Brighton in the UK...
October 18, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/29046722/replacing-process-water-and-nitrogen-sources-with-biogas-slurry-during-cellulosic-ethanol-production
#11
Yang You, Bo Wu, Yi-Wei Yang, Yan-Wei Wang, Song Liu, Qi-Li Zhu, Han Qin, Fu-Rong Tan, Zhi-Yong Ruan, Ke-Dong Ma, Li-Chun Dai, Min Zhang, Guo-Quan Hu, Ming-Xiong He
BACKGROUND: Environmental issues, such as the fossil energy crisis, have resulted in increased public attention to use bioethanol as an alternative renewable energy. For ethanol production, water and nutrient consumption has become increasingly important factors being considered by the bioethanol industry as reducing the consumption of these resources would decrease the overall cost of ethanol production. Biogas slurry contains not only large amounts of wastewater, but also the nutrients required for microbial growth, e...
2017: Biotechnology for Biofuels
https://www.readbyqxmd.com/read/29045137/efficient-geometry-minimization-and-transition-structure-optimization-using-interpolated-potential-energy-surfaces-and-iteratively-updated-hessians
#12
Jingjing Zheng, Michael J Frisch
An efficient geometry optimization algorithm based on interpolated potential energy surfaces with iteratively updated Hessians is presented in this work. At each step of geometry optimization (including both minimization and transition structure search), an interpolated potential energy surface is properly constructed by using the previously calculated information (energies, gradients, and Hessians/updated Hessians), and Hessians of the two latest geometries are updated in an iterative manner. The optimized minimum or transition structure on the interpolated surface is used for the starting geometry of the next geometry optimization step...
October 18, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29045044/the-pine-needle-inspired-structure-of-zinc-oxide-nanorods-grown-on-electrospun-nanofibers-for-high-performance-flexible-supercapacitors
#13
Syed Kamran Sami, Saqib Siddiqui, Sajal Shrivastava, Nae-Eung Lee, Chan-Hwa Chung
Flexible supercapacitors with high electrochemical performance and stability along with mechanical robustness have gained immense attraction due to the substantial advancements and rampant requirements of storage devices. To meet the exponentially growing demand of microsized energy storage device, a cost-effective and durable supercapacitor is mandatory to realize their practical applications. Here, in this work, the fabrication route of novel electrode materials with high flexibility and charge-storage capability is reported using the hybrid structure of 1D zinc oxide (ZnO) nanorods and conductive polyvinylidene fluoride-tetrafluoroethylene (P(VDF-TrFE)) electrospun nanofibers...
October 17, 2017: Small
https://www.readbyqxmd.com/read/29044260/molecular-engineering-of-organic-electroactive-materials-for-redox-flow-batteries
#14
REVIEW
Yu Ding, Changkun Zhang, Leyuan Zhang, Yangen Zhou, Guihua Yu
With high scalability and independent control over energy and power, redox flow batteries (RFBs) stand out as an important large-scale energy storage system. However, the widespread application of conventional RFBs is limited by the uncompetitive performance, as well as the high cost and environmental concerns associated with the use of metal-based redox species. In consideration of advantageous features such as potentially low cost, vast molecular diversity, and highly tailorable properties, organic and organometallic molecules emerge as promising alternative electroactive species for building sustainable RFBs...
October 18, 2017: Chemical Society Reviews
https://www.readbyqxmd.com/read/29041679/discrete-solitons-in-optical-fiber-systems-with-large-pre-dispersion
#15
Shiva Kumar, Masataka Nakazawa
With the aid of a discrete nonlinear Schrödinger equation (NLSE), the nonlinear interaction among the periodically placed ultrashort pulses is analyzed. If the amplitudes of these pulses are chosen to be secant-hyperbolic, it is found that they propagate without exchanging energy and hence the envelope of the peak of the short pulses is termed the discrete soliton in analogy with its counterpart in the spatial domain. In addition, we develop the concept of discrete chirp transform (DChT) and its inverse, and show that the weights of the pulses can be extracted from the field envelope using the discrete chirp transform (DChT)...
August 21, 2017: Optics Express
https://www.readbyqxmd.com/read/29041085/practical-system-for-the-generation-of-pulsed-quantum-frequency-combs
#16
Piotr Roztocki, Michael Kues, Christian Reimer, Benjamin Wetzel, Stefania Sciara, Yanbing Zhang, Alfonso Cino, Brent E Little, Sai T Chu, David J Moss, Roberto Morandotti
The on-chip generation of large and complex optical quantum states will enable low-cost and accessible advances for quantum technologies, such as secure communications and quantum computation. Integrated frequency combs are on-chip light sources with a broad spectrum of evenly-spaced frequency modes, commonly generated by four-wave mixing in optically-excited nonlinear micro-cavities, whose recent use for quantum state generation has provided a solution for scalable and multi-mode quantum light sources. Pulsed quantum frequency combs are of particular interest, since they allow the generation of single-frequency-mode photons, required for scaling state complexity towards, e...
August 7, 2017: Optics Express
https://www.readbyqxmd.com/read/29041045/monolithic-stacked-blue-light-emitting-diodes-with-polarization-enhanced-tunnel-junctions
#17
Yen-Kuang Kuo, Ya-Hsuan Shih, Jih-Yuan Chang, Wei-Chih Lai, Heng Liu, Fang-Ming Chen, Ming-Lun Lee, Jinn-Kong Sheu
Monolithic stacked InGaN light-emitting diode (LED) connected by a polarization-enhanced GaN/AlN-based tunnel junction is demonstrated experimentally in this study. The typical stacked LEDs exhibit 80% enhancement in output power compared with conventional single LEDs because of the repeated use of electrons and holes for photon generation. The typical operation voltage of stacked LEDs is higher than twice the operation voltage of single LEDs. This high operation voltage can be attributed to the non-optimal tunneling junction in stacked LEDs...
August 7, 2017: Optics Express
https://www.readbyqxmd.com/read/29040866/carbon-dependent-alleviation-of-ammonia-toxicity-for-algae-cultivation-and-associated-mechanisms-exploration
#18
Qian Lu, Paul Chen, Min Addy, Renchuan Zhang, Xiangyuan Deng, Yiwei Ma, Yanling Cheng, Fida Hussain, Chi Chen, Yuhuan Liu, Roger Ruan
Ammonia toxicity in wastewater is one of the factors that limit the application of algae technology in wastewater treatment. This work explored the correlation between carbon sources and ammonia assimilation and applied a glucose-assisted nitrogen starvation method to alleviate ammonia toxicity. In this study, ammonia toxicity to Chlorella sp. was observed when NH3-N concentration reached 28.03mM in artificial wastewater. Addition of alpha-ketoglutarate in wastewater promoted ammonia assimilation, but low utilization efficiency and high cost of alpha-ketoglutarate limits its application in wastewater treatment...
September 28, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/29040856/a-novel-bio-electrochemical-system-with-sand-activated-carbon-separator-al-anode-and-bio-anode-integrated-micro-electrolysis-electro-flocculation-cost-effectively-treated-high-load-wastewater-with-energy-recovery
#19
Changfei Gao, Lifen Liu, Fenglin Yang
A novel bio-electrochemical system (BES) was developed by integrating micro-electrolysis/electro-flocculation from attaching a sacrificing Al anode to the bio-anode, it effectively treated high load wastewater with energy recovery (maximum power density of 365.1 mW/m(3) and a maximum cell voltage of 0.97 V), and achieving high removals of COD (>99.4%), NH4(+)-N (>98.7%) and TP (>98.6%). The anode chamber contains microbes, activated carbon (AC)/graphite granules and Al anode. It was separated from the cathode chamber containing bifunctional catalytic and filtration membrane cathode (loaded with Fe/Mn/C/F/O catalyst) by a multi-medium chamber (MMC) filled with manganese sand and activated carbon granules, which replaced expensive PEM and reduced cost...
October 4, 2017: Bioresource Technology
https://www.readbyqxmd.com/read/29040432/machine-learning-accelerates-md-based-binding-pose-prediction-between-ligands-and-proteins
#20
Kei Terayama, Hiroaki Iwata, Mitsugu Araki, Yasushi Okuno, Koji Tsuda
Motivation: Fast and accurate prediction of protein-ligand binding structures is indispensable for structure-based drug design (SBDD) and accurate estimation of binding free energy of drug candidate molecules in drug discovery. Recently, accurate pose prediction methods based on short-MD simulations such as MM-PBSA and MM-GBSA among generated docking poses have been used. Since molecular structures obtained from MD simulation depends on the initial condition, taking the average over different initial conditions leads to better accuracy...
October 11, 2017: Bioinformatics
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