Charge delocalization characteristics of regioregular high mobility polymers

DOE PAGES

Coughlin, J. E.; Zhugayevych, A.; Wang, M.; ...

2017-01-01

Controlling the regioregularity among the structural units of narrow bandgap conjugated polymer backbones has led to improvements in optoelectronic properties, for example in the mobilities observed in field effect transistor devices. To investigate how the regioregularity affects quantities relevant to hole transport, regioregular and regiorandom oligomers representative of polymeric structures were studied using density functional theory. Several structural and electronic characteristics of the oligomers were compared, including chain planarity, cation spin density, excess charges on molecular units and internal reorganizational energy. The main difference between the regioregular and regiorandom oligomers is found to be the conjugated backbone planarity, while themore » reorganizational energies calculated are quite similar across the molecular family. Lastly, this work constitutes the first step on understanding the complex interplay of atomistic changes and an oligomer backbone structure toward modeling the charge transport properties.« less

Consideration of Cost of Care in Pediatric Emergency Transfer-An Opportunity for Improvement.

PubMed

Gattu, Rajender K; De Fee, Ann-Sophie; Lichenstein, Richard; Teshome, Getachew

2017-05-01

Pediatric interhospital transfers are an economic burden to the health care, especially when deemed unnecessary. Physicians may be unaware of the cost implications of pediatric emergency transfers. A cost analysis may be relevant to reduce cost. To characterize children transferred from outlying emergency departments (EDs) to pediatric ED (PED) with a specific focus on transfers who were discharged home in 12 hours or less after transfer without intervention in PED and analyze charges associated with them. Charts of 352 patients (age, 0-18 years) transferred from 31 outlying EDs to PED during July 2009 to June 2010 were reviewed. Data were collected on the range, unit charge and volume of services provided in PED, length of stay, and final disposition. The average charge per patient transfer is calculated based on unit charge times total service units per 1000 patients per year and divided by 1000. Hospital charges were divided into fixed and variable. Of 352 patients transferred, 108 (30.7%) were admitted to pediatric inpatient service, 42 (11.9%) to intensive care; 36 (10.2%) went to the operating room, and 166 (47.2%) were discharged home. The average hospital charge per transfer was US $4843. Most (89%) of the charges were fixed, and 11% were variable. One hundred one (28.7%) patients were discharged home from PED in 12 hours or less without intervention. The hospital charges for these transfers were US $489,143. Significant number of transfers was discharged 12 hours or less without any additional intervention in PED. Fixed charges contribute to majority of total charges. Cost saving can be achieved by preventing unnecessary transfer.

Cost Analysis of MRI Services in Iran: An Application of Activity Based Costing Technique

PubMed Central

Bayati, Mohsen; Mahboub Ahari, Alireza; Badakhshan, Abbas; Gholipour, Mahin; Joulaei, Hassan

2015-01-01

Background: Considerable development of MRI technology in diagnostic imaging, high cost of MRI technology and controversial issues concerning official charges (tariffs) have been the main motivations to define and implement this study. Objectives: The present study aimed to calculate the unit-cost of MRI services using activity-based costing (ABC) as a modern cost accounting system and to fairly compare calculated unit-costs with official charges (tariffs). Materials and Methods: We included both direct and indirect costs of MRI services delivered in fiscal year 2011 in Shiraz Shahid Faghihi hospital. Direct allocation method was used for distribution of overhead costs. We used micro-costing approach to calculate unit-cost of all different MRI services. Clinical cost data were retrieved from the hospital registering system. Straight-line method was used for depreciation cost estimation. To cope with uncertainty and to increase the robustness of study results, unit costs of 33 MRI services was calculated in terms of two scenarios. Results: Total annual cost of MRI activity center (AC) was calculated at USD 400,746 and USD 532,104 based on first and second scenarios, respectively. Ten percent of the total cost was allocated from supportive departments. The annual variable costs of MRI center were calculated at USD 295,904. Capital costs measured at USD 104,842 and USD 236, 200 resulted from the first and second scenario, respectively. Existing tariffs for more than half of MRI services were above the calculated costs. Conclusion: As a public hospital, there are considerable limitations in both financial and administrative databases of Shahid Faghihi hospital. Labor cost has the greatest share of total annual cost of Shahid Faghihi hospital. The gap between unit costs and tariffs implies that the claim for extra budget from health providers may not be relevant for all services delivered by the studied MRI center. With some adjustments, ABC could be implemented in MRI centers. With the settlement of a reliable cost accounting system such as ABC technique, hospitals would be able to generate robust evidences for financial management of their overhead, intermediate and final ACs. PMID:26715979

Cost Analysis of MRI Services in Iran: An Application of Activity Based Costing Technique.

PubMed

Bayati, Mohsen; Mahboub Ahari, Alireza; Badakhshan, Abbas; Gholipour, Mahin; Joulaei, Hassan

2015-10-01

Considerable development of MRI technology in diagnostic imaging, high cost of MRI technology and controversial issues concerning official charges (tariffs) have been the main motivations to define and implement this study. The present study aimed to calculate the unit-cost of MRI services using activity-based costing (ABC) as a modern cost accounting system and to fairly compare calculated unit-costs with official charges (tariffs). We included both direct and indirect costs of MRI services delivered in fiscal year 2011 in Shiraz Shahid Faghihi hospital. Direct allocation method was used for distribution of overhead costs. We used micro-costing approach to calculate unit-cost of all different MRI services. Clinical cost data were retrieved from the hospital registering system. Straight-line method was used for depreciation cost estimation. To cope with uncertainty and to increase the robustness of study results, unit costs of 33 MRI services was calculated in terms of two scenarios. Total annual cost of MRI activity center (AC) was calculated at USD 400,746 and USD 532,104 based on first and second scenarios, respectively. Ten percent of the total cost was allocated from supportive departments. The annual variable costs of MRI center were calculated at USD 295,904. Capital costs measured at USD 104,842 and USD 236, 200 resulted from the first and second scenario, respectively. Existing tariffs for more than half of MRI services were above the calculated costs. As a public hospital, there are considerable limitations in both financial and administrative databases of Shahid Faghihi hospital. Labor cost has the greatest share of total annual cost of Shahid Faghihi hospital. The gap between unit costs and tariffs implies that the claim for extra budget from health providers may not be relevant for all services delivered by the studied MRI center. With some adjustments, ABC could be implemented in MRI centers. With the settlement of a reliable cost accounting system such as ABC technique, hospitals would be able to generate robust evidences for financial management of their overhead, intermediate and final ACs.

Capacitors, Water Bottles, and Kirchoff's Loop Rule.

ERIC Educational Resources Information Center

Newburgh, R. G.

1993-01-01

Presents an analogy between electrical potential and potential energy per unit mass. The analogy is used to solve the problem of calculating the final charges of two capacitors after they are connected and to help students understand the concept of electrical potential. (MDH)

Physics based calculation of the fine structure constant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lestone, John Paul

2009-01-01

We assume that the coupling between particles and photons is defined by a surface area and a temperature, and that the square of the temperature is the inverse of the surface area ({Dirac_h}=c= 1). By making assumptions regarding stimulated emission and effects associated with the finite length of a string that forms the particle surface, the fine structure constant is calculated to be {approx}1/137.04. The corresponding calculated fundamental unit of charge is 1.6021 x 10{sup -19} C.

Review of Variable Generation Integration Charges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Porter, K.; Fink, S.; Buckley, M.

2013-03-01

The growth of wind and solar generation in the United States, and the expectation of continued growth of these technologies, dictates that the future power system will be operated in a somewhat different manner because of increased variability and uncertainty. A small number of balancing authorities have attempted to determine an 'integration cost' to account for these changes to their current operating practices. Some balancing authorities directly charge wind and solar generators for integration charges, whereas others add integration charges to projected costs of wind and solar in integrated resource plans or in competitive solicitations for generation. This report reviewsmore » the balancing authorities that have calculated variable generation integration charges and broadly compares and contrasts the methodologies they used to determine their specific integration charges. The report also profiles each balancing authority and how they derived wind and solar integration charges.« less

Prototype design of singles processing unit for the small animal PET

NASA Astrophysics Data System (ADS)

Deng, P.; Zhao, L.; Lu, J.; Li, B.; Dong, R.; Liu, S.; An, Q.

2018-05-01

Position Emission Tomography (PET) is an advanced clinical diagnostic imaging technique for nuclear medicine. Small animal PET is increasingly used for studying the animal model of disease, new drugs and new therapies. A prototype of Singles Processing Unit (SPU) for a small animal PET system was designed to obtain the time, energy, and position information. The energy and position is actually calculated through high precison charge measurement, which is based on amplification, shaping, A/D conversion and area calculation in digital signal processing domian. Analysis and simulations were also conducted to optimize the key parameters in system design. Initial tests indicate that the charge and time precision is better than 3‰ FWHM and 350 ps FWHM respectively, while the position resolution is better than 3.5‰ FWHM. Commination tests of the SPU prototype with the PET detector indicate that the system time precision is better than 2.5 ns, while the flood map and energy spectra concored well with the expected.

Lithium formate ion clusters formation during electrospray ionization: Evidence of magic number clusters by mass spectrometry and ab initio calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shukla, Anil; Bogdanov, Bogdan

2015-02-14

Small cationic and anionic clusters of lithium formate were generated by electrospray ionization and their fragmentations were studied by tandem mass spectrometry. Singly as well as multiply charged clusters were formed with the general formulae, (HCOOLi)nLi+, (HCOOLi)nLimm+, (HCOOLi)nHCOO- and (HCOOLi)n(HCOO)mm-. Several magic number cluster ions were observed in both the positive and negative ion modes although more predominant in the positive ion mode with (HCOOLi)3Li+ being the most abundant and stable cluster ions. Fragmentations of singly charged clusters proceed first by the loss of a dimer unit ((HCOOLi)2) followed by sequential loss of monomer units (HCOOLi). In the case ofmore » positive cluster ions, all fragmentations lead to the magic cluster (HCOOLi)3Li+ at higher collision energies which later fragments to dimer and monomer ions in lower abundance. Quantum mechanical calculations performed for smaller cluster ions showed that the trimer ion has a closed ring structure similar to the phenalenylium structure with three closed rings connected to the lithium ion. Further additions of monomer units result in similar symmetric structures for hexamer and nonamer cluster ions. Thermochemical calculations show that trimer cluster ion is relatively more stable than neighboring cluster ions, supporting the experimental observation of a magic number cluster with enhanced stability.« less

17 CFR 240.16a-1 - Definition of terms.

Code of Federal Regulations, 2014 CFR

2014-04-01

..., investment adviser, investment manager, trustee or person or entity performing a similar function; provided... when payable, is calculated based upon net capital gains and/or net capital appreciation generated from... issuer in charge of a principal business unit, division or function (such as sales, administration or...

17 CFR 240.16a-1 - Definition of terms.

Code of Federal Regulations, 2013 CFR

2013-04-01

..., investment adviser, investment manager, trustee or person or entity performing a similar function; provided... when payable, is calculated based upon net capital gains and/or net capital appreciation generated from... issuer in charge of a principal business unit, division or function (such as sales, administration or...

Technical Note: Radiation properties of tissue- and water-equivalent materials formulated using the stoichiometric analysis method in charged particle therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yohannes, Indra; Vasiliniuc, Stefan; Hild, Sebastian

Purpose: Five tissue- and water-equivalent materials (TEMs) mimicking ICRU real tissues have been formulated using a previously established stoichiometric analysis method (SAM) to be applied in charged particle therapy. The purpose of this study was an experimental verification of the TEMs-SAM against charged particle beam measurements and for different computed tomography (CT) scanners. The potential of the TEMs-SAM to be employed in the dosimetry was also investigated. Methods: Experimental verification with three CT scanners was carried out to validate the calculated Hounsfield units (HUs) of the TEMs. Water-equivalent path lengths (WEPLs) of the TEMs for proton (106.8 MeV/u), helium (107.93more » MeV/u), and carbon (200.3 MeV/u) ions were measured to be compared with the computed relative stopping powers. HU calibration curves were also generated. Results: Differences between the measured HUs of the TEMs and the calculated HUs of the ICRU real tissues for all CT scanners were smaller than 4 HU except for the skeletal tissues which deviated up to 21 HU. The measured WEPLs verified the calculated WEPLs of the TEMs (maximum deviation was 0.17 mm) and were in good agreement with the calculated WEPLs of the ICRU real tissues (maximum deviation was 0.23 mm). Moreover, the relative stopping powers converted from the measured WEPLs differed less than 0.8% and 1.3% from the calculated values of the SAM and the ICRU, respectively. Regarding the relative nonelastic cross section per unit of volume for 200 MeV protons, the ICRU real tissues were generally well represented by the TEMs except for adipose which differed 3.8%. Further, the HU calibration curves yielded the mean and the standard deviation of the errors not larger than 0.5% and 1.9%, respectively. Conclusions: The results of this investigation implied the potential of the TEMs formulated using the SAM to be employed for both, beam dosimetry and HU calibration in charged particle therapy.« less

Theoretical studies of optics and charge transport in organic conducting oligomers and polymers: Rational design of improved transparent and conducting polymers

NASA Astrophysics Data System (ADS)

Hutchison, Geoffrey Rogers

Theoretical studies on a variety of oligo- and polyheterocycles elucidate their optical and charge transport properties, suggesting new, improved transparent conductive polymers. First-principles calculations provide accurate methodologies for predicting both optical band gaps of neutral and cationic oligomers and intrinsic charge transfer rates. Multidimensional analysis reveals important motifs in chemical tailorability of oligoheterocycle optical and charge transport properties. The results suggest new directions for design of novel materials. Using both finite oligomer and infinite polymer calculations, the optical band gaps in polyheterocycles follow a modified particle-in-a-box formalism, scaling approximately as 1/N (where N is the number of monomer units) in short chains, saturating for long chains. Calculations demonstrate that band structure changes upon heteroatom substitution, (e.g., from polythiophene to polypyrrole) derive from heteroatom electron affinity. Further investigation of chemical variability in substituted oligoheterocycles using multidimensional statistics reveals the interplay between heteroatom and substituent in correlations between structure and redox/optical properties of neutral and cationic species. A linear correlation between band gaps of neutral and cationic species upon oxidation of conjugated oligomers, shows redshifts of optical absorption for most species and blueshifts for small band gap species. Interstrand charge-transport studies focus on two contributors to hopping-style charge transfer rates: internal reorganization energy and the electronic coupling matrix element. Statistical analysis of chemical variability of reorganization energies in oligoheterocycles proves the importance of reorganization energy in determining intrinsic charge transfer rates (e.g., charge mobility in unsubstituted oligothiophenes). Computed bandwidths across several oligothiophene crystal packing motifs show similar electron and hole bandwidths, and show that well-known tilted and herringbone motifs in oligothiophenes are driven by electrostatic repulsion. Tilted stacks exhibit intrinsic charge-transfer rates smaller than cofacial stacks, but with lower packing energy. Given similar electron and hole bandwidths, a charge injection model explains substitution-modulated majority carrier changes in n- and p-type oligothiophene field-effect transistors.

Fast Holes, Slow Electrons, and Medium Control of Polaron Size and Mobility in the DA Polymer F8BT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bird, Matthew J.; Bakalis, Jin; Asaoka, Sadayuki

For this research, the nature of electron and hole polarons on poly(9,9-di-n-hexylfluorenyl-2,7-diyl) (pF) and a copolymer poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-(benzo[2,1,3]thiadiazol-4,8-diyl)] (F8BT) has been studied by chemical doping, pulse radiolysis, charge modulation spectroscopy, quantum chemical calculations, and microwave conductivity. While pF exhibits very similar behavior in all respects for the electron and the hole, this paper explores the hypothesis that the donor acceptor (push–pull) nature of F8BT will tend to localize charges. Optical spectra and quantum chemical calculations point to an electron localized on the thiadiazole unit in polar liquids but becoming more delocalized as the solvent polarity decreases. Indeed, in the nonpolar solventmore » benzene, the electron mobility is only 2.7 times lower than that of the hole, which conversely is shown to be delocalized in all environments and has a similar mobility to polarons on the homopolymer polyfluorene. Lastly, advantageous modifications to the optoelectronic properties of conjugated polymers that come about by using alternating donor acceptor repeat units have thus been shown to not significantly hinder charge transport despite the corrugated energy landscape along the backbone.« less

Fast Holes, Slow Electrons, and Medium Control of Polaron Size and Mobility in the DA Polymer F8BT

DOE PAGES

Bird, Matthew J.; Bakalis, Jin; Asaoka, Sadayuki; ...

2017-06-28

For this research, the nature of electron and hole polarons on poly(9,9-di-n-hexylfluorenyl-2,7-diyl) (pF) and a copolymer poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-(benzo[2,1,3]thiadiazol-4,8-diyl)] (F8BT) has been studied by chemical doping, pulse radiolysis, charge modulation spectroscopy, quantum chemical calculations, and microwave conductivity. While pF exhibits very similar behavior in all respects for the electron and the hole, this paper explores the hypothesis that the donor acceptor (push–pull) nature of F8BT will tend to localize charges. Optical spectra and quantum chemical calculations point to an electron localized on the thiadiazole unit in polar liquids but becoming more delocalized as the solvent polarity decreases. Indeed, in the nonpolar solventmore » benzene, the electron mobility is only 2.7 times lower than that of the hole, which conversely is shown to be delocalized in all environments and has a similar mobility to polarons on the homopolymer polyfluorene. Lastly, advantageous modifications to the optoelectronic properties of conjugated polymers that come about by using alternating donor acceptor repeat units have thus been shown to not significantly hinder charge transport despite the corrugated energy landscape along the backbone.« less

On energetic prerequisites of attracting electrons

NASA Astrophysics Data System (ADS)

Sundholm, Dage

2014-06-01

The internal reorganization energy and the zero-point vibrational energy (ZPE) of fractionally charged molecules embedded in molecular materials are discussed. The theory for isolated open quantum systems is taken as the starting point. It is shown that for isolated molecules the internal reorganization-energy function and its slope, i.e., the chemical potential of an open molecular system are monotonically decreasing functions with respect to increasing amount of negative excess charge (q) in the range of q = [0, 1]. Calculations of the ZPE for fractionally charged molecules show that the ZPE may have a minimum for fractional occupation. The calculations show that the internal reorganization energy and changes in the ZPE are of the same order of magnitude with different behavior as a function of the excess charge. The sum of the contributions might favor molecules with fractional occupation of the molecular units and partial delocalization of the excess electrons in solid-state materials also when considering Coulomb repulsion between the excess electrons. The fractional electrons are then coherently distributed on many molecules of the solid-state material forming a condensate of attracting electrons, which is crucial for the superconducting state.

On energetic prerequisites of attracting electrons.

PubMed

Sundholm, Dage

2014-06-21

The internal reorganization energy and the zero-point vibrational energy (ZPE) of fractionally charged molecules embedded in molecular materials are discussed. The theory for isolated open quantum systems is taken as the starting point. It is shown that for isolated molecules the internal reorganization-energy function and its slope, i.e., the chemical potential of an open molecular system are monotonically decreasing functions with respect to increasing amount of negative excess charge (q) in the range of q = [0, 1]. Calculations of the ZPE for fractionally charged molecules show that the ZPE may have a minimum for fractional occupation. The calculations show that the internal reorganization energy and changes in the ZPE are of the same order of magnitude with different behavior as a function of the excess charge. The sum of the contributions might favor molecules with fractional occupation of the molecular units and partial delocalization of the excess electrons in solid-state materials also when considering Coulomb repulsion between the excess electrons. The fractional electrons are then coherently distributed on many molecules of the solid-state material forming a condensate of attracting electrons, which is crucial for the superconducting state.

Method for analyzing E x B probe spectra from Hall thruster plumes.

PubMed

Shastry, Rohit; Hofer, Richard R; Reid, Bryan M; Gallimore, Alec D

2009-06-01

Various methods for accurately determining ion species' current fractions using E x B probes in Hall thruster plumes are investigated. The effects of peak broadening and charge exchange on the calculated values of current fractions are quantified in order to determine the importance of accounting for them in the analysis. It is shown that both peak broadening and charge exchange have a significant effect on the calculated current fractions over a variety of operating conditions, especially at operating pressures exceeding 10(-5) torr. However, these effects can be accounted for using a simple approximation for the velocity distribution function and a one-dimensional charge exchange correction model. In order to keep plume attenuation from charge exchange below 30%, it is recommended that pz < or = 2, where p is the measured facility pressure in units of 10(-5) torr and z is the distance from the thruster exit plane to the probe inlet in meters. The spatial variation of the current fractions in the plume of a Hall thruster and the error induced from taking a single-point measurement are also briefly discussed.

Theoretical and experimental study of electron-deficient core substitution effect of diketopyrrolopyrrole derivatives on optoelectrical and charge transport properties

NASA Astrophysics Data System (ADS)

Ding, Guodong; Mahmood, Asif; Tang, Ailing; Chen, Fan; Zhou, Erjun

2018-01-01

Three new diketopyrrolopyrrole based compounds with Acceptor-Donor-Acceptor-Donor-Acceptor (A-D-A-D-A) skeletons were designed and synthesized through varying the electron-deficient core from diphenylquinoxaline (DP-Qx), thieno[3,4-c]pyrrole-4,6-dione (DP-TPD) to 2-dodecyl-6,7-diphenyl-2H-[1,2,3]triazole[4,5-g]quinoxaline (DP-TQx). We have calculated and studied the effect of central acceptor units on electronic, optical and non-optical properties. As well as, we have predicted the charge transport properties. Results indicate that change of central acceptor unit remarkably affects the molecular electronic, optical and non-optical properties. And the molecular band gap and UV/vis adsorption spectra are significantly changed. It should be noted that Compound 3 with 2-dodecyl-6,7-diphenyl-2H-[1,2,3]triazole[4,5-g]quinoxaline as core show superior non-optical properties as compare to other compounds. Our study here indicate that inserting the strong electron-deficient moieties improves intramolecular charge transfer (ICT) and charge transport properties dramatically.

Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications.

PubMed

Argueta, Edwin; Shaji, Jeena; Gopalan, Arun; Liao, Peilin; Snurr, Randall Q; Gómez-Gualdrón, Diego A

2018-01-09

Metal-organic frameworks (MOFs) are porous crystalline materials with attractive properties for gas separation and storage. Their remarkable tunability makes it possible to create millions of MOF variations but creates the need for fast material screening to identify promising structures. Computational high-throughput screening (HTS) is a possible solution, but its usefulness is tied to accurate predictions of MOF adsorption properties. Accurate adsorption simulations often require an accurate description of electrostatic interactions, which depend on the electronic charges of the MOF atoms. HTS-compatible methods to assign charges to MOF atoms need to accurately reproduce electrostatic potentials (ESPs) and be computationally affordable, but current methods present an unsatisfactory trade-off between computational cost and accuracy. We illustrate a method to assign charges to MOF atoms based on ab initio calculations on MOF molecular building blocks. A library of building blocks with built-in charges is thus created and used by an automated MOF construction code to create hundreds of MOFs with charges "inherited" from the constituent building blocks. The molecular building block-based (MBBB) charges are similar to REPEAT charges-which are charges that reproduce ESPs obtained from ab initio calculations on crystallographic unit cells of nanoporous crystals-and thus similar predictions of adsorption loadings, heats of adsorption, and Henry's constants are obtained with either method. The presented results indicate that the MBBB method to assign charges to MOF atoms is suitable for use in computational high-throughput screening of MOFs for applications that involve adsorption of molecules such as carbon dioxide.

Contact and Length Dependent Effects in Single-Molecule Electronics

NASA Astrophysics Data System (ADS)

Hines, Thomas

Understanding charge transport in single molecules covalently bonded to electrodes is a fundamental goal in the field of molecular electronics. In the past decade, it has become possible to measure charge transport on the single-molecule level using the STM break junction method. Measurements on the single-molecule level shed light on charge transport phenomena which would otherwise be obfuscated by ensemble measurements of groups of molecules. This thesis will discuss three projects carried out using STM break junction. In the first project, the transition between two different charge transport mechanisms is reported in a set of molecular wires. The shortest wires show highly length dependent and temperature invariant conductance behavior, whereas the longer wires show weakly length dependent and temperature dependent behavior. This trend is consistent with a model whereby conduction occurs by coherent tunneling in the shortest wires and by incoherent hopping in the longer wires. Measurements are supported with calculations and the evolution of the molecular junction during the pulling process is investigated. The second project reports controlling the formation of single-molecule junctions by means of electrochemically reducing two axial-diazonium terminal groups on a molecule, thereby producing direct Au-C covalent bonds in-situ between the molecule and gold electrodes. Step length analysis shows that the molecular junction is significantly more stable, and can be pulled over a longer distance than a comparable junction created with amine anchoring bonds. The stability of the junction is explained by the calculated lower binding energy associated with the direct Au-C bond compared with the Au-N bond. Finally, the third project investigates the role that molecular conformation plays in the conductance of oligothiophene single-molecule junctions. Ethyl substituted oligothiophenes were measured and found to exhibit temperature dependent conductance and transition voltage for molecules with between two and six repeat units. While the molecule with only one repeat unit shows temperature invariant behavior. Density functional theory calculations show that at higher temperatures the oligomers with multiple repeat units assume a more planar conformation, which increases the conjugation length and decreases the effective energy barrier of the junction.

Highly-Efficient Charge Separation and Polaron Delocalization in Polymer-Fullerene Bulk-Heterojunctions: A Comparative Multi-Frequency EPR & DFT Study

PubMed Central

Niklas, Jens; Mardis, Kristy L.; Banks, Brian P.; Grooms, Gregory M.; Sperlich, Andreas; Dyakonov, Vladimir; Beaupré, Serge; Leclerc, Mario; Xu, Tao; Yu, Luping; Poluektov, Oleg G.

2016-01-01

The ongoing depletion of fossil fuels has led to an intensive search for additional renewable energy sources. Solar-based technologies could provide sufficient energy to satisfy the global economic demands in the near future. Photovoltaic (PV) cells are the most promising man-made devices for direct solar energy utilization. Understanding the charge separation and charge transport in PV materials at a molecular level is crucial for improving the efficiency of the solar cells. Here, we use light-induced EPR spectroscopy combined with DFT calculations to study the electronic structure of charge separated states in blends of polymers (P3HT, PCDTBT, and PTB7) and fullerene derivatives (C60-PCBM and C70-PCBM). Solar cells made with the same composites as active layers show power conversion efficiencies of 3.3% (P3HT), 6.1% (PCDTBT), and 7.3% (PTB7), respectively. Under illumination of these composites, two paramagnetic species are formed due to photo-induced electron transfer between the conjugated polymer and the fullerene. They are the positive, P+, and negative, P-, polarons on the polymer backbone and fullerene cage, respectively, and correspond to radical cations and radical anions. Using the high spectral resolution of high-frequency EPR (130 GHz), the EPR spectra of these species were resolved and principal components of the g-tensors were assigned. Light-induced pulsed ENDOR spectroscopy allowed the determination of 1H hyperfine coupling constants of photogenerated positive and negative polarons. The experimental results obtained for the different polymer-fullerene composites have been compared with DFT calculations, revealing that in all three systems the positive polaron is distributed over distances of 40 - 60 Å on the polymer chain. This corresponds to about 15 thiophene units for P3HT, approximately three units PCDTBT, and about three to four units for PTB7. No spin density delocalization between neighboring fullerene molecules was detected by EPR. Strong delocalization of the positive polaron on the polymer donor is an important reason for the efficient charge separation in bulk heterojunction systems as it minimizes the wasteful process of charge recombination. The combination of advanced EPR spectroscopy and DFT is a powerful approach for investigation of light-induced charge dynamics in organic photovoltaic materials. PMID:23670645

Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silva, Arnaldo F.; Richter, Wagner E.; Bruns, Roy E., E-mail: bruns@iqm.unicamp.br

The Quantum Theory of Atoms In Molecules/Charge-Charge Flux-Dipole Flux (QTAIM/CCFDF) model has been used to investigate the electronic structure variations associated with intensity changes on dimerization for the vibrations of the water and hydrogen fluoride dimers as well as in the water-hydrogen fluoride complex. QCISD/cc-pVTZ wave functions applied in the QTAIM/CCFDF model accurately provide the fundamental band intensities of water and its dimer predicting symmetric and antisymmetric stretching intensity increases for the donor unit of 159 and 47 km mol{sup −1} on H-bond formation compared with the experimental values of 141 and 53 km mol{sup −1}. The symmetric stretching ofmore » the proton donor water in the dimer has intensity contributions parallel and perpendicular to its C{sub 2v} axis. The largest calculated increase of 107 km mol{sup −1} is perpendicular to this axis and owes to equilibrium atomic charge displacements on vibration. Charge flux decreases occurring parallel and perpendicular to this axis result in 42 and 40 km mol{sup −1} total intensity increases for the symmetric and antisymmetric stretches, respectively. These decreases in charge flux result in intensity enhancements because of the interaction contributions to the intensities between charge flux and the other quantities. Even though dipole flux contributions are much smaller than the charge and charge flux ones in both monomer and dimer water they are important for calculating the total intensity values for their stretching vibrations since the charge-charge flux interaction term cancels the charge and charge flux contributions. The QTAIM/CCFDF hydrogen-bonded stretching intensity strengthening of 321 km mol{sup −1} on HF dimerization and 592 km mol{sup −1} on HF:H{sub 2}O complexation can essentially be explained by charge, charge flux and their interaction cross term. Atomic contributions to the intensities are also calculated. The bridge hydrogen atomic contributions alone explain 145, 237, and 574 km mol{sup −1} of the H-bond stretching intensity enhancements for the water and HF dimers and their heterodimer compared with total increments of 149, 321, and 592 km mol{sup −1}, respectively.« less

Possibility of transforming the electronic structure of one species of graphene adatoms into that of another by application of gate voltage: First-principles calculations

NASA Astrophysics Data System (ADS)

Chan, Kevin T.; Lee, Hoonkyung; Cohen, Marvin L.

2011-10-01

Graphene provides many advantages for controlling the electronic structure of adatoms and other adsorbates via gating. Using the projected density of states and charge density obtained from first-principles density-functional periodic supercell calculations, we investigate the possibility of performing “alchemy” of adatoms on graphene, i.e., transforming the electronic structure of one species of adatom into that of another species by application of a gate voltage. Gating is modeled as a change in the number of electrons in the unit cell, with the inclusion of a compensating uniform background charge. Within this model and the generalized gradient approximation to the exchange-correlation functional, we find that such transformations are possible for K, Ca, and several transition-metal adatoms. Gate control of the occupation of the p states of In on graphene is also investigated. The validity of the supercell approximation with uniform compensating charge and the model for exchange and correlation is also discussed.

Modification of D-A-π-A configuration toward a high-performance triphenylamine-based sensitizer for dye-sensitized solar cells: a theoretical investigation.

PubMed

Tarsang, Ruangchai; Promarak, Vinich; Sudyoadsuk, Taweesak; Namuangruk, Supawadee; Kungwan, Nawee; Jungsuttiwong, Siriporn

2014-12-01

In an attempt to shed light on how the addition of a benzothiadiazole (BTD) moiety influences the properties of dyes, a series of newly designed triphenylamine-based sensitizers incorporating a BTD unit as an additional electron-withdrawing group in a specific donor-acceptor-π-acceptor architecture has been investigated. We found that different positions of the BTD unit provided significantly different responses for light absorption. Among these, it was established that the further the BTD unit is away from the donor part, the broader the absorption spectra, which is an observation that can be applied to improve light-harvesting ability. However, when the BTD unit is connected to the anchoring group a faster, unfavorable charge recombination takes place; therefore, a thiophene unit was inserted between these two acceptors, providing redshifted absorption spectra as well as blocking unfavorable charge recombination. The results of our calculations provide valuable information and illustrate the potential benefits of using computation-aided sensitizer design prior to further experimental synthesis. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modulation of π-spacer of carbazole-carbazole based organic dyes toward high efficient dye-sensitized solar cells

NASA Astrophysics Data System (ADS)

Chitpakdee, Chirawat; Jungsuttiwong, Siriporn; Sudyoadsuk, Taweesak; Promarak, Vinich; Kungwan, Nawee; Namuangruk, Supawadee

2017-03-01

The effects of type and position of π-linker in carbazole-carbazole based dyes on their performance in dye-sensitized solar cells (DSSCs) were investigated by DFT and TDDFT methods. The calculated electronic energy level, electron density composition, charge injection and charge recombination properties were compared with those of the high performance CCT3A dye synthesized recently. It is found that that mixing a benzothiadizole (B) unit with two thiophene (T) units in the π-spacer can greatly shift absorption wavelength to near infrared region and enhance the light harvesting efficiency (LHE) resulting in increasing of short-circuit current density (Jsc), whereas a thienothiophene unit does not affect those properties. However, a B should be not directly connected to the anchoring group of the dye because it brings electrolyte to the TiO2 surface which may increase charge recombination rate and consequently decrease open circuit voltage (Voc). This work shows how type and position of the π-linker affect the performance of DSSCs, and how to modulate those properties. We predicted that the designed dye derived from insertion of the B unit in between the two T units would have higher performance than CCT3A dye. The insight understanding from this study is useful for further design of higher performance dyes by molecular engineering.

A universal self-charging system driven by random biomechanical energy for sustainable operation of mobile electronics

NASA Astrophysics Data System (ADS)

Niu, Simiao; Wang, Xiaofeng; Yi, Fang; Zhou, Yu Sheng; Wang, Zhong Lin

2015-12-01

Human biomechanical energy is characterized by fluctuating amplitudes and variable low frequency, and an effective utilization of such energy cannot be achieved by classical energy-harvesting technologies. Here we report a high-efficient self-charging power system for sustainable operation of mobile electronics exploiting exclusively human biomechanical energy, which consists of a high-output triboelectric nanogenerator, a power management circuit to convert the random a.c. energy to d.c. electricity at 60% efficiency, and an energy storage device. With palm tapping as the only energy source, this power unit provides a continuous d.c. electricity of 1.044 mW (7.34 W m-3) in a regulated and managed manner. This self-charging unit can be universally applied as a standard `infinite-lifetime' power source for continuously driving numerous conventional electronics, such as thermometers, electrocardiograph system, pedometers, wearable watches, scientific calculators and wireless radio-frequency communication system, which indicates the immediate and broad applications in personal sensor systems and internet of things.

A universal self-charging system driven by random biomechanical energy for sustainable operation of mobile electronics.

PubMed

Niu, Simiao; Wang, Xiaofeng; Yi, Fang; Zhou, Yu Sheng; Wang, Zhong Lin

2015-12-11

Human biomechanical energy is characterized by fluctuating amplitudes and variable low frequency, and an effective utilization of such energy cannot be achieved by classical energy-harvesting technologies. Here we report a high-efficient self-charging power system for sustainable operation of mobile electronics exploiting exclusively human biomechanical energy, which consists of a high-output triboelectric nanogenerator, a power management circuit to convert the random a.c. energy to d.c. electricity at 60% efficiency, and an energy storage device. With palm tapping as the only energy source, this power unit provides a continuous d.c. electricity of 1.044 mW (7.34 W m(-3)) in a regulated and managed manner. This self-charging unit can be universally applied as a standard 'infinite-lifetime' power source for continuously driving numerous conventional electronics, such as thermometers, electrocardiograph system, pedometers, wearable watches, scientific calculators and wireless radio-frequency communication system, which indicates the immediate and broad applications in personal sensor systems and internet of things.

Verification of monitor unit calculations for non-IMRT clinical radiotherapy: report of AAPM Task Group 114.

PubMed

Stern, Robin L; Heaton, Robert; Fraser, Martin W; Goddu, S Murty; Kirby, Thomas H; Lam, Kwok Leung; Molineu, Andrea; Zhu, Timothy C

2011-01-01

The requirement of an independent verification of the monitor units (MU) or time calculated to deliver the prescribed dose to a patient has been a mainstay of radiation oncology quality assurance. The need for and value of such a verification was obvious when calculations were performed by hand using look-up tables, and the verification was achieved by a second person independently repeating the calculation. However, in a modern clinic using CT/MR/PET simulation, computerized 3D treatment planning, heterogeneity corrections, and complex calculation algorithms such as convolution/superposition and Monte Carlo, the purpose of and methodology for the MU verification have come into question. In addition, since the verification is often performed using a simpler geometrical model and calculation algorithm than the primary calculation, exact or almost exact agreement between the two can no longer be expected. Guidelines are needed to help the physicist set clinically reasonable action levels for agreement. This report addresses the following charges of the task group: (1) To re-evaluate the purpose and methods of the "independent second check" for monitor unit calculations for non-IMRT radiation treatment in light of the complexities of modern-day treatment planning. (2) To present recommendations on how to perform verification of monitor unit calculations in a modern clinic. (3) To provide recommendations on establishing action levels for agreement between primary calculations and verification, and to provide guidance in addressing discrepancies outside the action levels. These recommendations are to be used as guidelines only and shall not be interpreted as requirements.

Oxygen vacancy effects in HfO2-based resistive switching memory: First principle study

NASA Astrophysics Data System (ADS)

Dai, Yuehua; Pan, Zhiyong; Wang, Feifei; Li, Xiaofeng

2016-08-01

The work investigated the shape and orientation of oxygen vacancy clusters in HfO2-base resistive random access memory (ReRAM) by using the first-principle method based on the density functional theory. Firstly, the formation energy of different local Vo clusters was calculated in four established orientation systems. Then, the optimized orientation and charger conductor shape were identified by comparing the isosurface plots of partial charge density, formation energy, and the highest isosurface value of oxygen vacancy. The calculated results revealed that the [010] orientation was the optimal migration path of Vo, and the shape of system D4 was the best charge conductor in HfO2, which effectively influenced the SET voltage, formation voltage and the ON/OFF ratio of the device. Afterwards, the PDOS of Hf near Vo and total density of states of the system D4_010 were obtained, revealing the composition of charge conductor was oxygen vacancy instead of metal Hf. Furthermore, the migration barriers of the Vo hopping between neighboring unit cells were calculated along four different orientations. The motion was proved along [010] orientation. The optimal circulation path for Vo migration in the HfO2 super-cell was obtained.

Intramolecular Charge-Transfer Interaction of Donor-Acceptor-Donor Arrays Based on Anthracene Bisimide.

PubMed

Iwanaga, Tetsuo; Ogawa, Marina; Yamauchi, Tomokazu; Toyota, Shinji

2016-05-20

We designed anthracene bisimide (ABI) derivatives having two triphenylamine (TPA) groups as donor units at the 9,10-positions to form a novel π-conjugated donor-acceptor system. These compounds and their analogues with ethynylene linkers were synthesized by Suzuki-Miyaura and Sonogashira coupling reactions, respectively. In UV-vis spectra, the linker-free derivatives showed broad absorption bands arising from intramolecular charge-transfer interactions. Introducing ethynylene linkers resulted in a considerable red shift of the absorption bands. In fluorescence spectra, the ethynylene derivatives showed intense emission bands at 600-650 nm. Their photophysical and electrochemical properties were compared with those of the corresponding mono TPA derivatives on the basis of theoretical calculations and cyclic voltammetry to evaluate the intramolecular electronic interactions between the donor and acceptor units.

On energetic prerequisites of attracting electrons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundholm, Dage

The internal reorganization energy and the zero-point vibrational energy (ZPE) of fractionally charged molecules embedded in molecular materials are discussed. The theory for isolated open quantum systems is taken as the starting point. It is shown that for isolated molecules the internal reorganization-energy function and its slope, i.e., the chemical potential of an open molecular system are monotonically decreasing functions with respect to increasing amount of negative excess charge (q) in the range of q = [0, 1]. Calculations of the ZPE for fractionally charged molecules show that the ZPE may have a minimum for fractional occupation. The calculations showmore » that the internal reorganization energy and changes in the ZPE are of the same order of magnitude with different behavior as a function of the excess charge. The sum of the contributions might favor molecules with fractional occupation of the molecular units and partial delocalization of the excess electrons in solid-state materials also when considering Coulomb repulsion between the excess electrons. The fractional electrons are then coherently distributed on many molecules of the solid-state material forming a condensate of attracting electrons, which is crucial for the superconducting state.« less

Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.

PubMed

Liu, Chaoren; Beratan, David N; Zhang, Peng

2016-04-21

System-environment interactions are essential in determining charge-transfer (CT) rates and mechanisms. We developed a computationally accessible method, suitable to simulate CT in flexible molecules (i.e., DNA) with hundreds of sites, where the system-environment interactions are explicitly treated with numerical noise modeling of time-dependent site energies and couplings. The properties of the noise are tunable, providing us a flexible tool to investigate the detailed effects of correlated thermal fluctuations on CT mechanisms. The noise is parametrizable by molecular simulation and quantum calculation results of specific molecular systems, giving us better molecular resolution in simulating the system-environment interactions than sampling fluctuations from generic spectral density functions. The spatially correlated thermal fluctuations among different sites are naturally built-in in our method but are not readily incorporated using approximate spectral densities. Our method has quantitative accuracy in systems with small redox potential differences (

Pediatric traumatic amputations and hospital resource utilization in the United States, 2003.

PubMed

Conner, Kristen A; McKenzie, Lara B; Xiang, Huiyun; Smith, Gary A

2010-01-01

Despite the severity of consequences associated with traumatic amputation, little is known about the epidemiology or healthcare resource burden of amputation injuries, and even less is known about these injuries in the pediatric population. An analysis of patients aged < or =17 years hospitalized with traumatic amputations using the 2003 Healthcare Cost and Utilization Project Kids' Inpatient Database was performed. National estimates of amputation-associated hospitalizations, rates, resource use, and demographics were calculated. Potentially significant covariate associations were studied using hospital charges and length of stay (LOS). In 2003, 956 cases of traumatic amputations among children aged < or =17 years resulted in 21.6 million dollars (standard deviation [SD] = 2.2 million dollars) in inpatient charges and 3,967 days (SD = 354) of hospitalization in the United States. Finger and/or thumb amputations accounted for the majority of injuries (64.0%). Mean (SD) hospital charges and LOS were 23,157 dollars (49,018 dollars) and 4.1 (7.4) days, respectively. Traumatic leg amputations incurred the highest mean hospital charges (120,275 dollars) and longest mean LOS (18.5 days). Older children (15-17 years) experienced a higher hospitalization rate (1.84/100,000) than other age groups. Older age, amputation caused by a motorized vehicle, urban hospital location, children's hospital type, and longer LOS were associated with higher total charges. Amputation caused by lawn mower, motorized vehicle or explosives/fireworks, and children's hospital type were associated with longer LOS. Pediatric traumatic amputations contribute substantially to the health resource burden in the United States, resulting in 21 million dollars in inpatient charges annually. More effective interventions to prevent these costly injuries among children must be implemented.

Electrostatic environment of hemes in proteins: pK(a)s of hydroxyl ligands.

PubMed

Song, Yifan; Mao, Junjun; Gunner, M R

2006-07-04

The pK(a)s of ferric aquo-heme and aquo-heme electrochemical midpoints (E(m)s) at pH 7 in sperm whale myoglobin, Aplysia myoblogin, hemoglobin I, heme oxygenase 1, horseradish peroxidase and cytochrome c oxidase were calculated with Multi-Conformation Continuum Electrostatics (MCCE). The pK(a)s span 3.3 pH units from 7.6 in heme oxygenase 1 to 10.9 in peroxidase, and the E(m)s range from -250 mV in peroxidase to 125 mV in Aplysia myoglobin. Proteins with higher in situ ferric aquo-heme pK(a)s tend to have lower E(m)s. Both changes arise from the protein stabilizing a positively charged heme. However, compared with values in solution, the protein shifts the aquo-heme E(m)s more than the pK(a)s. Thus, the protein has a larger effective dielectric constant for the protonation reaction, showing that electron and proton transfers are coupled to different conformational changes that are captured in the MCCE analysis. The calculations reveal a breakdown in the classical continuum electrostatic analysis of pairwise interactions. Comparisons with DFT calculations show that Coulomb's law overestimates the large unfavorable interactions between the ferric water-heme and positively charged groups facing the heme plane by as much as 60%. If interactions with Cu(B) in cytochrome c oxidase and Arg 38 in horseradish peroxidase are not corrected, the pK(a) calculations are in error by as much as 6 pH units. With DFT corrected interactions calculated pK(a)s and E(m)s differ from measured values by less than 1 pH unit or 35 mV, respectively. The in situ aquo-heme pK(a) is important for the function of cytochrome c oxidase since it helps to control the stoichiometry of proton uptake coupled to electron transfer [Song, Michonova-Alexova, and Gunner (2006) Biochemistry 45, 7959-7975].

Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation

NASA Astrophysics Data System (ADS)

Yi, Yuanping; Coropceanu, Veaceslav; Brédas, Jean-Luc

2012-10-01

There is currently increasing interest in understanding the impact of the nonlocal (Peierls-type) electron-phonon mechanism on charge transport in organic molecular semiconductors. Most estimates of the non-local coupling constants reported in the literature are based on the Γ-point phonon modes. Here, the influence of phonon modes spanning the entire Brillouin zone (phonon dispersion) on the nonlocal electron-phonon couplings is investigated for the pentacene crystal. The phonon modes are obtained by using a supercell approach. The results underline that the overall nonlocal couplings are substantially underestimated by calculations taking sole account of the phonons at the Γ point of the unit cell. The variance of the transfer integrals based on Γ-point normal-mode calculations at room temperature is underestimated in some cases by 40% for herringbone-type dimers and by over 80% for cofacial dimers. Our calculations show that the overall coupling is somewhat larger for holes than for electrons. The results also suggest that the interactions of charge carriers (both electrons and holes) with acoustic and optical phonons are comparable. Therefore, an adequate description of the charge-transport properties in pentacene and similar systems requires that these two electron-phonon coupling mechanisms be treated on the same footing.

The mechanism of the appearance of luminescence and electrification in liquid flows through narrow channels

NASA Astrophysics Data System (ADS)

Margulis, M. A.; Pil'Gunov, V. N.

2009-10-01

The mechanism of the effects observed in hydrodynamic unit throttles was studied. These effects included luminescence in the visible range localized in a microscopic toroidal volume and electric pulses when a dielectric liquid flew through a narrow passage orifice. Equations for charging and conduction currents were obtained. The stationary electric charge, potential, and field strength on the internal surface of a passage orifice were calculated. It was shown theoretically that the appearance of luminescence most probably occurred in electrical breakdowns in cavitation bubbles in the initial flow section inside the passage orifice. Electric charge formed not only during hydrodynamic cavitation but also in a laminar throttle in the absence of cavitation in the liquid; the electrokinetic mechanism applied to this phenomenon too. It was shown experimentally that electric charges appeared not only in plastic but also in metallic throttles. The suggested mechanism of light emission and electric charge appearance was in agreement with the experimental results.

Plasma Deflection Test Setup for E-Sail Propulsion Concept

NASA Technical Reports Server (NTRS)

Andersen, Allen; Vaughn, Jason; Schneider, Todd; Wright, Ken

2016-01-01

The Electronic Sail or E-Sail is a novel propulsion concept based on momentum exchange between fast solar wind protons and the plasma sheath of long positively charged conductors comprising the E-Sail. The effective sail area increases with decreasing plasma density allowing an E-Sail craft to continue to accelerate at predicted ranges well beyond the capabilities of existing electronic or chemical propulsion spacecraft. While negatively charged conductors in plasmas have been extensively studied and flown, the interaction between plasma and a positively charged conductor is not well studied. We present a plasma deflection test method using a differential ion flux probe (DIFP). The DIFP measures the angle and energy of incident ions. The plasma sheath around a charged body can measured by comparing the angular distribution of ions with and without a positively charged test body. These test results will be used to evaluate numerical calculations of expected thrust per unit length of conductor in the solar wind plasma. This work was supported by a NASA Space Technology Research Fellowship.

US Army Research Laboratory Power-Line UAV Modeling and Simulation (ARL-PLUMS Ver 2.x) Software Tool: User Manual and Technical Report

DTIC Science & Technology

2015-09-01

shown have units of pF/m. This is the capacitance matrix for the 115-kV 3-phase circuit seen in Fig. 24.....................................24 Fig. 29...The window that appears when one clicks “Calculate Lambdas ”. These are the linear charge densities for the 115-kV 3-phase circuit seen in Fig. 24...calculate the capacitance matrix (Fig. 28). The diagonal entries are called the coefficients of capacitance, and the non-diagonal entries are called

Space charge effects on the current-voltage characteristics of gated field emitter arrays

NASA Astrophysics Data System (ADS)

Jensen, K. L.; Kodis, M. A.; Murphy, R. A.; Zaidman, E. G.

1997-07-01

Microfabricated field emitter arrays (FEAs) can provide the very high electron current densities required for rf amplifier applications, typically on the order of 100 A/cm2. Determining the dependence of emission current on gate voltage is important for the prediction of emitter performance for device applications. Field emitters use high applied fields to extract current, and therefore, unlike thermionic emitters, the current densities can exceed 103A/cm2 when averaged over an array. At such high current densities, space charge effects (i.e., the influence of charge between cathode and collector on emission) affect the emission process or initiate conditions which can lead to failure mechanisms for field emitters. A simple model of a field emitter will be used to calculate the one-dimensional space charge effects on the emission characteristics by examining two components: charge between the gate and anode, which leads to Child's law, and charge within the FEA unit cell, which gives rise to a field suppression effect which can exist for a single field emitter. The predictions of the analytical model are compared with recent experimental measurements designed to assess space charge effects and predict the onset of gate current. It is shown that negative convexity on a Fowler-Nordheim plot of Ianode(Vgate) data can be explained in terms of field depression at the emitter tip in addition to reflection of electrons by a virtual cathode created when the anode field is insufficient to extract all of the current; in particular, the effects present within the unit cell constitute a newly described effect.

A universal self-charging system driven by random biomechanical energy for sustainable operation of mobile electronics

PubMed Central

Niu, Simiao; Wang, Xiaofeng; Yi, Fang; Zhou, Yu Sheng; Wang, Zhong Lin

2015-01-01

Human biomechanical energy is characterized by fluctuating amplitudes and variable low frequency, and an effective utilization of such energy cannot be achieved by classical energy-harvesting technologies. Here we report a high-efficient self-charging power system for sustainable operation of mobile electronics exploiting exclusively human biomechanical energy, which consists of a high-output triboelectric nanogenerator, a power management circuit to convert the random a.c. energy to d.c. electricity at 60% efficiency, and an energy storage device. With palm tapping as the only energy source, this power unit provides a continuous d.c. electricity of 1.044 mW (7.34 W m−3) in a regulated and managed manner. This self-charging unit can be universally applied as a standard ‘infinite-lifetime' power source for continuously driving numerous conventional electronics, such as thermometers, electrocardiograph system, pedometers, wearable watches, scientific calculators and wireless radio-frequency communication system, which indicates the immediate and broad applications in personal sensor systems and internet of things. PMID:26656252

Continuum modeling of charging process and piezoelectricity of ferroelectrets

NASA Astrophysics Data System (ADS)

Xu, Bai-Xiang; von Seggern, Heinz; Zhukov, Sergey; Gross, Dietmar

2013-09-01

Ferroelectrets in the form of electrically charged micro-porous foams exhibit a very large longitudinal piezoelectric coefficient d33. The structure has hence received wide application interests as sensors particularly in acoustic devices. During charging process, electrical breakdown (Paschen breakdown) takes place in the air pores of the foam and introduces free charge pairs. These charges are separated by electrostatic forces and relocated at the interfaces between the polymer and the electrically broken-down medium, where they are trapped quasistatically. The development of this trapped charge density along the interfaces is key for enabling the piezoelectricity of ferroelectrets. In this article, an internal variable based continuum model is proposed to calculate the charge density development at the interfaces, whereas a Maxwell stress based electromechanical model is used for the bulk behavior, i.e., of the polymer and of the medium where the Paschen breakdown takes place. In the modeling, the electrostatic forces between the separated charge pairs are included, as well as the influence of deformation of the solid layers. The material models are implemented in a nonlinear finite element scheme, which allows a detailed analysis of different geometries. A ferroelectret unit with porous expanded polytetrafluoroethylene (ePTFE) surrounded by fluorinated ethylene propylene is studied first. The simulated hysteresis curves of charge density at the surfaces and the calculated longitudinal piezoelectric constant are in good agreement with experimental results. Simulations show a strong dependency of the interface charge development and thus the remnant charges on the thicknesses of the layers and the permittivity of the materials. According to the calculated relation between d33 and the Young's modulus of ePTFE, the value of the Young's modulus of ePTFE is identified to be around 0.75 MPa, which lies well in the predicted range of 0.45 to 0.80 MPa, determined from the dielectric resonance spectra in the work of Zhang et al. [X. Q. Zhang et al., J. Appl. Phys. 108, 064113 (2010)]. To show the potential of the models, it is also applied to simulation of ferroelectrets with a lens shape. The results indicate that the electrical breakdown happens in a sequential manner, and the local piezoelectric coefficient varies with position. Thereby, the middle point on the surface exhibits the maximum d33. The simulation results obtained by the proposed models will provide insight for device optimization.

Charge transport and magnetization profile at the interface between the correlated metal CaRuO3 and the antiferromagnetic insulator CaMnO3

NASA Astrophysics Data System (ADS)

Freeland, J. W.; Chakhalian, J.; Boris, A. V.; Tonnerre, J.-M.; Kavich, J. J.; Yordanov, P.; Grenier, S.; Zschack, P.; Karapetrova, E.; Popovich, P.; Lee, H. N.; Keimer, B.

2010-03-01

A combination of spectroscopic probes was used to develop a detailed experimental description of the transport and magnetic properties of superlattices composed of the paramagnetic metal CaRuO3 and the antiferromagnetic insulator CaMnO3 . The charge-carrier density and Ru valence state in the superlattices are not significantly different from those of bulk CaRuO3 . The small charge transfer across the interface implied by these observations confirms predictions derived from density-functional calculations. However, a ferromagnetic polarization due to canted Mn spins penetrates 3-4 unit cells into CaMnO3 , far exceeding the corresponding predictions. The discrepancy may indicate the formation of magnetic polarons at the interface.

Correlation Between the Extent of Catalytic Activity and Charge Density of Montmorillonites

PubMed Central

Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

2010-01-01

Abstract The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH3-(CH2)n-NH3]+, where n = 3–16 and 18, and then measuring d(001), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed. Key Words: Mars—Origin of life—Montmorillonite—Mineral catalysis—Layer charge density—X–ray diffractometry. Astrobiology 10, 743–749. PMID:20854214

Discussion of Carbon Emissions for Charging Hot Metal in EAF Steelmaking Process

NASA Astrophysics Data System (ADS)

Yang, Ling-zhi; Jiang, Tao; Li, Guang-hui; Guo, Yu-feng

2017-07-01

As the cost of hot metal is reduced for iron ore prices are falling in the international market, more and more electric arc furnace (EAF) steelmaking enterprises use partial hot metal instead of scrap as raw materials to reduce costs and the power consumption. In this paper, carbon emissions based on 1,000 kg molten steel by charging hot metal in EAF steelmaking is studied. Based on the analysis of material and energy balance calculation in EAF, the results show that 146.9, 142.2, 137.0, and 130.8 kg/t of carbon emissions are produced at a hot metal ratio of 0 %, 30 %, 50 %, and 70 %, while 143.4, 98.5, 65.81, and 31.5 kg/t of carbon emissions are produced at a hot metal ratio of 0 %, 30 %, 50 %, and 70 % by using gas waste heat utilization (coal gas production) for EAF steelmaking unit process. However, carbon emissions are increased by charging hot metal for the whole blast furnace-electric arc furnace (BF-EAF) steelmaking process. In the condition that the hot metal produced by BF is surplus, as carbon monoxide in gas increased by charging hot metal, the way of coal gas production can be used for waste heat utilization, which reduces carbon emissions in EAF steelmaking unit process.

Intensive care unit drug costs in the context of total hospital drug expenditures with suggestions for targeted cost containment efforts.

PubMed

Altawalbeh, Shoroq M; Saul, Melissa I; Seybert, Amy L; Thorpe, Joshua M; Kane-Gill, Sandra L

2018-04-01

To assess costs of intensive care unit (ICU) related pharmacotherapy relative to hospital drug expenditures, and to identify potential targets for cost-effectiveness investigations. We offer the unique advantage of comparing ICU drug costs with previously published data a decade earlier to describe changes over time. Financial transactions for all ICU patients during fiscal years (FY) 2009-2012 were retrieved from the hospital's data repository. ICU drug costs were evaluated for each FY. ICU departments' charges were also retrieved and calculated as percentages of total ICU charges. Albumin, prismasate (dialysate), voriconazole, factor VII and alteplase denoted the highest percentages of ICU drug costs. ICU drug costs contributed to an average of 31% (SD 1.0%) of the hospital's total drug costs. ICU drug costs per patient day increased by 5.8% yearly versus 7.8% yearly for non-ICU drugs. This rate was higher for ICU drugs costs at 12% a decade previous. Pharmacy charges contributed to 17.7% of the total ICU charges. Growth rates of costs per year have declined but still drug expenditures in the ICU are consistently a significant driver in this resource intensive environment with a high impact on hospital drug expenditures. Copyright © 2017 Elsevier Inc. All rights reserved.

Multidose Botulinum Toxin A for Intralaryngeal Injection: A Cost Analysis.

PubMed

Gilbert, Mark R; Young, VyVy N; Smith, Libby J; Rosen, Clark A

2018-01-04

Botulinum toxin A (BtxA) injection is the mainstay treatment for laryngeal dystonias. BtxA product labeling states that reconstituted toxin should be used within 4 hours on a single patient despite several studies that have demonstrated multidose BtxA to be safe and effective. Many insurance carriers mandate the use of an outside pharmacy which necessitates a single-use approach. This study compares the cost savings of multidose BtxA for laryngeal dystonia compared to single-use. This is a retrospective review and projected cost savings analysis. Records and billing information were reviewed for patients receiving BtxA for intralaryngeal injection at a single laryngology division in 2015. Inclusion criteria included CPT 64617 or J0585; exclusion criteria included CPT 64616. The price of BtxA 100 unit vial for calculation was $670. A total of 142 patients were seen for intralaryngeal BtxA injection resulting in 337 visits over 1 year. The average BtxA dose per visit was 2.86 units with an average of 3.06 procedure visits per year. The calculated cost of BtxA treatment using a single vial approach was found to be $2,050 per patient per year. If billed instead for $7/unit with 5 units wastage charge per visit, the yearly per patient charge is $168. Single vial-use of BtxA injection thus represents a 1,118% price increase versus multidose use. When estimated for yearly prevalence of spasmodic dysphonia, multidose BtxA use would save almost $100 million annually. Multidose botulinum toxin A application utilizing per unit billing is significantly less expensive than per single-use vial billing and would save the health-care system significant amount of money without any sacrifice in safety or effectiveness. Copyright © 2018. Published by Elsevier Inc.

Alternative Fuels Data Center: Electric Vehicle Charging for Multi-Unit

Science.gov Websites

Dwellings Electric Vehicle Charging for Multi-Unit Dwellings to someone by E-mail Share Alternative Fuels Data Center: Electric Vehicle Charging for Multi-Unit Dwellings on Facebook Tweet about Alternative Fuels Data Center: Electric Vehicle Charging for Multi-Unit Dwellings on Twitter Bookmark

DNA-lipid complexes: stability of honeycomb-like and spaghetti-like structures.

PubMed Central

May, S; Ben-Shaul, A

1997-01-01

A molecular level theory is presented for the thermodynamic stability of two (similar) types of structural complexes formed by (either single strand or supercoiled) DNA and cationic liposomes, both involving a monolayer-coated DNA as the central structural unit. In the "spaghetti" complex the central unit is surrounded by another, oppositely curved, monolayer, thus forming a bilayer mantle. The "honeycomb" complex is a bundle of hexagonally packed DNA-monolayer units. The formation free energy of these complexes, starting from a planar cationic/neutral lipid bilayer and bare DNA, is expressed as a sum of electrostatic, bending, mixing, and (for the honeycomb) chain frustration contributions. The electrostatic free energy is calculated using the Poisson-Boltzmann equation. The bending energy of the mixed lipid layers is treated in the quadratic curvature approximation with composition-dependent bending rigidity and spontaneous curvature. Ideal lipid mixing is assumed within each lipid monolayer. We found that the most stable monolayer-coated DNA units are formed when the charged/neutral lipid composition corresponds (nearly) to charge neutralization; the optimal monolayer radius corresponds to close DNA-monolayer contact. These conclusions are also valid for the honeycomb complex, as the chain frustration energy is found to be negligible. Typically, the stabilization energies for these structures are on the order of 1 k(B)T/A of DNA length, reflecting mainly the balance between the electrostatic and bending energies. The spaghetti complexes are less stable due to the additional bending energy of the external monolayer. A thermodynamic analysis is presented for calculating the equilibrium lipid compositions when the complexes coexist with excess bilayer. PMID:9370436

Improved hybrid algorithm with Gaussian basis sets and plane waves: First-principles calculations of ethylene adsorption on β-SiC(001)-(3×2)

NASA Astrophysics Data System (ADS)

Wieferink, Jürgen; Krüger, Peter; Pollmann, Johannes

2006-11-01

We present an algorithm for DFT calculations employing Gaussian basis sets for the wave function and a Fourier basis for the potential representation. In particular, a numerically very efficient calculation of the local potential matrix elements and the charge density is described. Special emphasis is placed on the consequences of periodicity and explicit k -vector dependence. The algorithm is tested by comparison with more straightforward ones for the case of adsorption of ethylene on the silicon-rich SiC(001)-(3×2) surface clearly revealing its substantial advantages. A complete self-consistency cycle is speeded up by roughly one order of magnitude since the calculation of matrix elements and of the charge density are accelerated by factors of 10 and 80, respectively, as compared to their straightforward calculation. Our results for C2H4:SiC(001)-(3×2) show that ethylene molecules preferentially adsorb in on-top positions above Si dimers on the substrate surface saturating both dimer dangling bonds per unit cell. In addition, a twist of the molecules around a surface-perpendicular axis is slightly favored energetically similar to the case of a complete monolayer of ethylene adsorbed on the Si(001)-(2×1) surface.

Correlation between the extent of catalytic activity and charge density of montmorillonites.

PubMed

Ertem, Gözen; Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

2010-09-01

The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH₃-(CH₂)(n)-NH₃](+), where n = 3-16 and 18, and then measuring d(₀₀₁), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed.

Charge transport and magnetization profile at the interface between the correlated metal CaRuO3 and the antiferromagnetic insulator CaMnO3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Freeland, J. W.; Chakhalian, J.; Boris, A. V.

2010-01-01

A combination of spectroscopic probes was used to develop a detailed experimental description of the transport and magnetic properties of superlattices composed of the paramagnetic metal CaRuO3 and the antiferromagnetic insulator CaMnO3. The charge carrier density and Ru valence state in the superlattices are not significantly different from those of bulk CaRuO3. The small charge transfer across the interface implied by these observations confirms predictions derived from density functional calculations. However, a ferromagnetic polarization due to canted Mn spins penetrates 3-4 unit cells into CaMnO3, far exceeding the corresponding predictions. The discrepancy may indicate the formation of magnetic polarons atmore » the interface.« less

North Slope, Alaska: Source rock distribution, richness, thermal maturity, and petroleum charge

USGS Publications Warehouse

Peters, K.E.; Magoon, L.B.; Bird, K.J.; Valin, Z.C.; Keller, M.A.

2006-01-01

Four key marine petroleum source rock units were identified, characterized, and mapped in the subsurface to better understand the origin and distribution of petroleum on the North Slope of Alaska. These marine source rocks, from oldest to youngest, include four intervals: (1) Middle-Upper Triassic Shublik Formation, (2) basal condensed section in the Jurassic-Lower Cretaceous Kingak Shale, (3) Cretaceous pebble shale unit, and (4) Cretaceous Hue Shale. Well logs for more than 60 wells and total organic carbon (TOC) and Rock-Eval pyrolysis analyses for 1183 samples in 125 well penetrations of the source rocks were used to map the present-day thickness of each source rock and the quantity (TOC), quality (hydrogen index), and thermal maturity (Tmax) of the organic matter. Based on assumptions related to carbon mass balance and regional distributions of TOC, the present-day source rock quantity and quality maps were used to determine the extent of fractional conversion of the kerogen to petroleum and to map the original TOC (TOCo) and the original hydrogen index (HIo) prior to thermal maturation. The quantity and quality of oil-prone organic matter in Shublik Formation source rock generally exceeded that of the other units prior to thermal maturation (commonly TOCo > 4 wt.% and HIo > 600 mg hydrocarbon/g TOC), although all are likely sources for at least some petroleum on the North Slope. We used Rock-Eval and hydrous pyrolysis methods to calculate expulsion factors and petroleum charge for each of the four source rocks in the study area. Without attempting to identify the correct methods, we conclude that calculations based on Rock-Eval pyrolysis overestimate expulsion factors and petroleum charge because low pressure and rapid removal of thermally cracked products by the carrier gas retards cross-linking and pyrobitumen formation that is otherwise favored by natural burial maturation. Expulsion factors and petroleum charge based on hydrous pyrolysis may also be high compared to nature for a similar reason. Copyright ?? 2006. The American Association of Petroleum Geologists. All rights reserved.

Atomic charges of individual reactive chemicals in binary mixtures determine their joint effects: an example of cyanogenic toxicants and aldehydes.

PubMed

Tian, Dayong; Lin, Zhifen; Yin, Daqiang; Zhang, Yalei; Kong, Deyang

2012-02-01

Environmental contaminants are usually encountered as mixtures, and many of these mixtures yield synergistic or antagonistic effects attributable to an intracellular chemical reaction that pose a potential threat on ecological systems. However, how atomic charges of individual chemicals determine their intracellular chemical reactions, and then determine the joint effects for mixtures containing reactive toxicants, is not well understood. To address this issue, the joint effects between cyanogenic toxicants and aldehydes on Photobacterium phosphoreum were observed in the present study. Their toxicological joint effects differed from one another. This difference is inherently related to the two atomic charges of the individual chemicals: the oxygen charge of -CHO (O(aldehyde toxicant)) in aldehyde toxicants and the carbon-atom charge of a carbon chain in the cyanogenic toxicant (C(cyanogenic toxicant)). Based on these two atomic charges, the following QSAR (quantitative structure-activity relationship) model was proposed: When (O(aldehyde toxicant) -C(cyanogenic toxicant) )> -0.125, the joint effect of equitoxic binary mixtures at median inhibition (TU, the sum of toxic units) can be calculated as TU = 1.00 ± 0.20; when (O(aldehyde toxicant) -C(cyanogenic toxicant) ) ≤ -0.125, the joint effect can be calculated using TU = - 27.6 x O (aldehyde toxicant) - 5.22 x C (cyanogenic toxicant) - 6.97 (n = 40, r = 0.887, SE = 0.195, F = 140, p < 0.001, q(2) (Loo) = 0.748; SE is the standard error of the regression, F is the F test statistic). The result provides insight into the relationship between the atomic charges and the joint effects for mixtures containing cyanogenic toxicants and aldehydes. This demonstrates that the essence of the joint effects resulting from intracellular chemical reactions depends on the atomic charges of individual chemicals. The present study provides a possible approach for the development of a QSAR model for mixtures containing reactive toxicants based on the atomic charges. Copyright © 2011 SETAC.

Effect of Atomic Charges on Octanol-Water Partition Coefficient Using Alchemical Free Energy Calculation.

PubMed

Ogata, Koji; Hatakeyama, Makoto; Nakamura, Shinichiro

2018-02-15

The octanol-water partition coefficient (log P ow ) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the log P ow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆ G water values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of log P ow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted log P ow values.

Ca/Na selectivity coefficients from the Poisson-Boltzmann theory

NASA Astrophysics Data System (ADS)

Hedström, Magnus; Karnland, Ola

As a model for ion equilibrium in montmorillonite, the Poisson-Boltzmann (PB) equation was solved for two parallel charged surfaces in contact with an external NaCl/CaCl 2 mixed solution. The ion concentration profiles in the montmorillonite interlayer were obtained from the PB equation and integration of those gave the occupancy of Na + and Ca 2+ in the clay. That information together with the composition of the external electrolyte were then used for the calculation of the Gaines-Thomas selectivity coefficient K GT. The predictions from the model were compared to experimental data from batch as well as compacted conditions, and the agreement was generally good. With a surface layer-charge density of one unit charge per 145 Å 2, which is close to the value for Wyoming-type montmorillonite, the calculated selectivity coefficients were found to vary from about 4 in batch to 8 in compacted montmorillonite with dry density ∼1700 kg/m 3. From the point of view of assessing the evolution, with regard to sodium-calcium ion exchange, of the bentonite buffer in a repository for spent nuclear fuel, these results justify the use of data obtained in batch experiments.

Photocurrent in Multilayered Assemblies of Porphyrin-Fullerene Covalent Dyads: Evidence for Channels for Charge Transport.

PubMed

Konev, Alexander S; Khlebnikov, Alexander F; Levin, Oleg V; Lukyanov, Daniil A; Zorin, Ivan M

2016-04-07

Specially designed porphyrin-fullerene dyads have been synthesized to verify literature predictions based on quantum chemistry calculations that certain porphyrin-fullerene dyads are able to self-arrange into specific structures providing channels for charge transport in a bulk mass of organic compound. According to AFM and SEM data, the newly synthesized compounds were indeed prone to some kind of self-arrangement, although to a lesser degree than was expected. A dispersion corrected DFT study of the molecular non-covalent interactions performed at the DFT-D3 (B3LYP, 6-31G*) level of theory showed that the least energy corresponded to head-to-head dimers, with close contacts of porphyrin-porphyrin and fullerene-fullerene fragments, thus providing a unit building block of the channel for charge transport. Experimental proof for the existence of channels for charge transport was obtained by observing a photocurrent in a simple photovoltaic cell. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The impact of electric vehicles on the outlook of future energy system

NASA Astrophysics Data System (ADS)

Zhuk, A.; Buzoverov, E.

2018-02-01

Active promotion of electric vehicles (EVs) and technology of fast EV charging in the medium term may cause significant peak loads on the energy system, what necessitates making strategic decisions related to the development of generating capacities, distribution networks with EV charging infrastructure, and priorities in the development of battery electric vehicles and vehicles with electrochemical generators. The paper analyses one of the most significant aspects of joint development of electric transport system and energy system in the conditions of substantial growth of energy consumption by EVs. The assessments of per-unit-costs of operation and depreciation of EV power unit were made, taking into consideration the expenses of electric power supply. The calculations show that the choice of electricity buffering method for EV fast charging depends on the character of electricity infrastructure in the region where the electric transport is operating. In the conditions of high density of electricity network and a large number of EVs, the stationary storage facilities or the technology of distributed energy storage in EV batteries - vehicle-to-grid (V2G) technology may be used for buffering. In the conditions of low density and low capacity of electricity networks, the most economical solution could be usage of EVs with traction power units based on the combination of air-aluminum electrochemical generator and a buffer battery of small capacity.

Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

NASA Astrophysics Data System (ADS)

Koller, Thomas; Ramos, Javier; Garrido, Nuno M.; Fröba, Andreas P.; Economou, Ioannis G.

2012-06-01

Three united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM]+[B(CN)4]-. The atomistic charges were calculated based on the restrained electrostatic potential (RESP) of the isolated ions (abbreviated as force field 1, FF-1) and the ensemble averaged RESP (EA-RESP) method from the most stable ion pair configurations obtained by MP2/6-31G*+ calculations (abbreviated as FF-2 and FF-3). Non-electrostatic parameters for both ions were taken from the literature and Lennard-Jones parameters for the [B(CN)4]- anion were fitted in two different ways to reproduce the experimental liquid density. Molecular dynamics (MD) simulations were performed over a wide temperature range to identify the effect of the electrostatic and non-electrostatic potential on the liquid density and on transport properties such as self-diffusion coefficient and viscosity. Predicted liquid densities for the three parameter sets deviate less than 0.5% from experimental data. The molecular mobility with FF-2 and FF-3 using reduced charge sets is appreciably faster than that obtained with FF-1. FF-3 presents a refined non-electrostatic potential that leads to a notable improvement in both transport properties when compared to experimental data.

Screening-Constant-by-Unit-Nuclear-Charge method investigations of high lying (1D2,1S0) ns, nd Rydberg series in the photoionization spectra of the halogen-like ion Kr+

NASA Astrophysics Data System (ADS)

Sakho, I.

2014-01-01

Energy positions and quantum defects of the 4s24p4 (1D2,1S0) ns, nd Rydberg series originating from the 4s24p52P3/2∘ ground state and from the 4s24p52P1/2∘ metastable state of Kr+ are reported. Calculations are performed using the Screening Constant by Unit Nuclear Charge (SCUNC) method. The results obtained are in suitable agreement with recent experimental data from the combined ASTRID merged-beam set up and Fourier Transform Ion Cyclotron Resonance device (Bizau et al., 2011), ALS measurements (Hinojosa et al., 2012), and multi-channel R-matrix eigenphase derivative calculations (McLaughlin and Balance, 2012). In addition, analysis of the 4s24p4(1D2)nd and the 4s24p4(1S0)nd resonances is given via the SCUNC procedure. The excellent results obtained from our work point out that the SCUNC formalism may be used to confirm the results of the analysis from the standard quantum-defect expansion formulas. Eventual errors occurring in the analysis can then be automatically detected and corrected via the SCUNC procedure.

Ewald Electrostatics for Mixtures of Point and Continuous Line Charges.

PubMed

Antila, Hanne S; Tassel, Paul R Van; Sammalkorpi, Maria

2015-10-15

Many charged macro- or supramolecular systems, such as DNA, are approximately rod-shaped and, to the lowest order, may be treated as continuous line charges. However, the standard method used to calculate electrostatics in molecular simulation, the Ewald summation, is designed to treat systems of point charges. We extend the Ewald concept to a hybrid system containing both point charges and continuous line charges. We find the calculated force between a point charge and (i) a continuous line charge and (ii) a discrete line charge consisting of uniformly spaced point charges to be numerically equivalent when the separation greatly exceeds the discretization length. At shorter separations, discretization induces deviations in the force and energy, and point charge-point charge correlation effects. Because significant computational savings are also possible, the continuous line charge Ewald method presented here offers the possibility of accurate and efficient electrostatic calculations.

Characterising CCDs with cosmic rays

DOE PAGES

Fisher-Levine, M.; Nomerotski, A.

2015-08-06

The properties of cosmic ray muons make them a useful probe for measuring the properties of thick, fully depleted CCD sensors. The known energy deposition per unit length allows measurement of the gain of the sensor's amplifiers, whilst the straightness of the tracks allows for a crude assessment of the static lateral electric fields at the sensor's edges. The small volume in which the muons deposit their energy allows measurement of the contribution to the PSF from the diffusion of charge as it drifts across the sensor. In this work we present a validation of the cosmic ray gain measurementmore » technique by comparing with radioisotope gain measurments, and calculate the charge diffusion coefficient for prototype LSST sensors.« less

π-Electron-system-layered polymer: through-space conjugation and properties as a single molecular wire.

PubMed

Morisaki, Yasuhiro; Ueno, Shizue; Saeki, Akinori; Asano, Atsushi; Seki, Shu; Chujo, Yoshiki

2012-04-02

[2.2]Paracyclophane-based through-space conjugated oligomers and polymers were prepared, in which poly(p-arylene-ethynylene) (PAE) units were partially π-stacked and layered, and their properties in the ground state and excited state were investigated in detail. Electronic interactions among PAE units were effective through at least ten units in the ground state. Photoexcited energy transfer occurred from the stacked PAE units to the end-capping PAE moieties. The electrical conductivity of the polymers was estimated using the flash-photolysis time-resolved microwave conductivity (FP-TRMC) method and investigated together with time-dependent density functional theory (TD-DFT) calculations, showing that intramolecular charge carrier mobility through the stacked PAE units was a few tens of percentage larger than through the twisted PAE units. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cost of gentamicin assays carried out by microbiology laboratories.

PubMed Central

Vacani, P F; Malek, M M; Davey, P G

1993-01-01

AIMS--To assess the current range of prices charged for gentamicin assays in United Kingdom laboratories; and to examine the laboratories' likely response to increases or decreases in the demand for the service. METHODS--A postal survey of the 420 members of the Association of Medical Microbiologists was used to establish the range of prices charged for aminoglycoside assays. Additionally, eight private institutions were contacted to determine what the private sector was charging for aminoglycoside assays. Reagent costs in the NHS laboratories were calculated by dividing the total cost of all aminoglycoside assay kits by the number of samples analysed. RESULTS--The NHS and the private institutions both showed a wide price variation. Prices charged to an in-hospital requester for a peak and trough assay ranged from 5.00 pounds to 68.20 pounds (n = 44), and to an external private hospital, under a bulk service contract, from 5.00 pounds to 96.00 pounds (n = 47). Prices charged by private laboratories ranged from 49.00 pounds to 84.00 pounds (n = 8). There was a log linear correlation in the NHS laboratories between the reagent costs per assay and the number of assays performed per year, and most laboratories thought that their price per assay would be sensitive to increases or decreases in demand. Laboratories which had purchased their assay machines had lower reagent costs per assay but higher repair and maintenance costs. Overall, number of assays performed and method of payment for assay machinery only accounted for 44.8% of the observed variation in assay kit costs. CONCLUSIONS--The price range for gentamicin assays in the United Kingdom is wide and is only partially explained by the number of assays performed. Most laboratories believe that they would experience a reduction in unit cost as output increases. The currently offered range of prices is, in part, due to variation in the laboratories' approach to costing the service provided and some laboratories charge prices which do not even cover the cost of assay kits. Overall, we believe that prices charged should be as close as possible to the marginal cost of the tests performed. PMID:8227402

First-principles study of hydrogen-bonded molecular conductor κ -H3(Cat-EDT-TTF/ST)2

NASA Astrophysics Data System (ADS)

Tsumuraya, Takao; Seo, Hitoshi; Kato, Reizo; Miyazaki, Tsuyoshi

2015-07-01

We theoretically study hydrogen-bonded molecular conductors synthesized recently, κ -H3(Cat-EDT-TTF) 2 and its diselena analog, κ -H3(Cat-EDT-ST) 2, by first-principles density functional theory calculations. In these crystals, two H(Cat-EDT-TTF/ST) units share a hydrogen atom with a short O-H-O hydrogen bond. The calculated band structure near the Fermi level shows a quasi-two-dimensional character with a rather large interlayer dispersion due to the absence of insulating layers, in contrast with conventional molecular conductors. We discuss effective low-energy models based on H(Cat-EDT-TTF/ST) units and its dimers, respectively, where the microscopic character of the orbitals composing them are analyzed. Furthermore, we find a stable structure which is different from the experimentally determined structure, where the shared hydrogen atom becomes localized to one of the oxygen atoms, in which charge disproportionation between the two types of H(Cat-EDT-TTF) units is associated. The calculated potential energy surface for the H atom is very shallow near the minimum points; therefore the probability of the H atom can be delocalized between the two O atoms.

38 CFR 36.4232 - Allowable fees and charges; manufactured home unit.

Code of Federal Regulations, 2013 CFR

2013-07-01

... charges; manufactured home unit. 36.4232 Section 36.4232 Pensions, Bonuses, and Veterans' Relief... Manufactured Homes and Lots, Including Site Preparation Financing Manufactured Home Units § 36.4232 Allowable fees and charges; manufactured home unit. (a) Incident to the origination of a guaranteed loan for the...

38 CFR 36.4232 - Allowable fees and charges; manufactured home unit.

Code of Federal Regulations, 2010 CFR

2010-07-01

... charges; manufactured home unit. 36.4232 Section 36.4232 Pensions, Bonuses, and Veterans' Relief... Manufactured Homes and Lots, Including Site Preparation Financing Manufactured Home Units § 36.4232 Allowable fees and charges; manufactured home unit. (a) Incident to the origination of a guaranteed loan for the...

38 CFR 36.4232 - Allowable fees and charges; manufactured home unit.

Code of Federal Regulations, 2012 CFR

2012-07-01

... charges; manufactured home unit. 36.4232 Section 36.4232 Pensions, Bonuses, and Veterans' Relief... Manufactured Homes and Lots, Including Site Preparation Financing Manufactured Home Units § 36.4232 Allowable fees and charges; manufactured home unit. (a) Incident to the origination of a guaranteed loan for the...

38 CFR 36.4232 - Allowable fees and charges; manufactured home unit.

Code of Federal Regulations, 2011 CFR

2011-07-01

... charges; manufactured home unit. 36.4232 Section 36.4232 Pensions, Bonuses, and Veterans' Relief... Manufactured Homes and Lots, Including Site Preparation Financing Manufactured Home Units § 36.4232 Allowable fees and charges; manufactured home unit. (a) Incident to the origination of a guaranteed loan for the...

38 CFR 36.4232 - Allowable fees and charges; manufactured home unit.

Code of Federal Regulations, 2014 CFR

2014-07-01

... charges; manufactured home unit. 36.4232 Section 36.4232 Pensions, Bonuses, and Veterans' Relief... Manufactured Homes and Lots, Including Site Preparation Financing Manufactured Home Units § 36.4232 Allowable fees and charges; manufactured home unit. (a) Incident to the origination of a guaranteed loan for the...

Electrostatic Potential Energy within a Protein Monitored by Metal Charge-Dependent Hydrogen Exchange

PubMed Central

Anderson, Janet S.; LeMaster, David M.; Hernández, Griselda

2006-01-01

Hydrogen exchange measurements on Zn(II)-, Ga(III)-, and Ge(IV)-substituted Pyrococcus furiosus rubredoxin demonstrate that the log ratio of the base-catalyzed rate constants (Δ log kex) varies inversely with the distance out to at least 12 Å from the metal. This pattern is consistent with the variation of the amide nitrogen pK values with the metal charge-dependent changes in the electrostatic potential. Fifteen monitored amides lie within this range, providing an opportunity to assess the strength of electrostatic interactions simultaneously at numerous positions within the structure. Poisson-Boltzmann calculations predict an optimal effective internal dielectric constant of 6. The largest deviations between the experimentally estimated and the predicted ΔpK values appear to result from the conformationally mobile charged side chains of Lys-7 and Glu-48 and from differential shielding of the peptide units arising from their orientation relative to the metal site. PMID:17012322

Complexes of carboxyl-containing polymer and monosubstituted bipyridinium salts

NASA Astrophysics Data System (ADS)

Merekalova, N. D.; Bondarenko, G. N.; Krylsky, D. W.; Zakirov, M. I.; Talroze, R. V.

2013-09-01

Semi-empirical PM3 method for the quantum calculations of molecular electronic structure based on NDDO integral approximation is used to investigate the complex formation of monosubstituted 4,4‧-bipyridinium salts BpyR (Hal) containing a halide anion interacting with the quaternary nitrogen atom and carboxylic group of the two-units construct. Significant effect of the BpyR (Hal) electronic structure is unveiled that contributes in two different structures of these salts, namely, partial charge transfer complex and ion pair structure, both having stable energy minima. We demonstrate that (i) the structure of the N-substituent modulates the energy and electronic characteristics of monosubstituted salts BpyR with chlorine and bromine anions and (ii) the coulomb interactions between quaternary N-atom, halogen anion, and the proton of carboxylic group stimulate the transformation of the charge transfer complex into the ion pair structure. Results of calculations are compared with the experimental FTIR spectra of blends of BpyR(Hal) with Eudragit copolymer.

Interface effects on calculated defect levels for oxide defects

NASA Astrophysics Data System (ADS)

Edwards, Arthur; Barnaby, Hugh; Schultz, Peter; Pineda, Andrew

2014-03-01

Density functional theory (DFT) has had impressive recent success predicting defect levels in insulators and semiconductors [Schultz and von Lillienfeld, 2009]. Such success requires care in accounting for long-range electrostatic effects. Recently, Komsa and Pasquarello have started to address this problem in systems with interfaces. We report a multiscale technique for calculating electrostatic energies for charged defects in oxide of the metal-oxide-silicon (MOS) system, but where account is taken of substrate doping density, oxide thickness, and gate bias. We use device modeling to calculate electric fields for a point charge a fixed distance from the interface, and used the field to numerically calculate the long-range electrostatic interactions. We find, for example, that defect levels in the oxide do depend on both the magnitude and the polarity the substrate doping density. Furthermore, below 20 Å, oxide thickness also has significant effects. So, transferring results directly from bulk calculations leads to inaccuracies up to 0.5 eV- half of the silicon band gap. We will present trends in defect levels as a function of device parameters. We show that these results explain previous experimental results, and we comment on their potential impact on models for NBTI. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under co.

The Force Exerted by the Membrane Potential During Protein Import into the Mitochondrial Matrix

NASA Technical Reports Server (NTRS)

Shariff, Karim; Ghosal, Sandip; Matouschek, Andreas

2002-01-01

The electrostatic force exerted on a targeting sequence by the electrical potential across the inner mitochondrial membrane is calculated and found to vary from 1.4 pN to 2.2 pN (per unit elementary charge) as the radius of the inner membrane pore (assumed aqueous) is varied from 12 to 6.5 Angstroms, its measured range. Since the pore is not very much wider than the distance between water molecules, the full shielding effect of water may not be present; the extreme case of a nonaqueous pore gives a force of 3.1 pN per unit charge, which represents an upper limit. When applied to mitochondrial import experiments on the protein harness, these results imply that a force of 11 plus or minus 4 pN is sufficient to catalyze the unfolding of harness during import. Comparison of these results with unfolding forces measured using atomic force microscopy suggests that the two are not inconsistent.

Improving Charging-Breeding Simulations with Space-Charge Effects

NASA Astrophysics Data System (ADS)

Bilek, Ryan; Kwiatkowski, Ania; Steinbrügge, René

2016-09-01

Rare-isotope-beam facilities use Highly Charged Ions (HCI) for accelerators accelerating heavy ions and to improve measurement precision and resolving power of certain experiments. An Electron Beam Ion Trap (EBIT) is able to create HCI through successive electron impact, charge breeding trapped ions into higher charge states. CBSIM was created to calculate successive charge breeding with an EBIT. It was augmented by transferring it into an object-oriented programming language, including additional elements, improving ion-ion collision factors, and exploring the overlap of the electron beam with the ions. The calculation is enhanced with the effects of residual background gas by computing the space charge due to charge breeding. The program assimilates background species, ionizes and charge breeds them alongside the element being studied, and allows them to interact with the desired species through charge exchange, giving fairer overview of realistic charge breeding. Calculations of charge breeding will be shown for realistic experimental conditions. We reexamined the implementation of ionization energies, cross sections, and ion-ion interactions when charge breeding.

Modulated two-dimensional charge-carrier density in LaTiO3-layer-doped LaAlO3/SrTiO3 heterostructure.

PubMed

Nazir, Safdar; Bernal, Camille; Yang, Kesong

2015-03-11

The highly mobile two-dimensional electron gas (2DEG) formed at the polar/nonpolar LaAlO3/SrTiO3 (LAO/STO) heterostructure (HS) is a matter of great interest because of its potential applications in nanoscale solid-state devices. To realize practical implementation of the 2DEG in device design, desired physical properties such as tuned charge carrier density and mobility are necessary. In this regard, polar perovskite-based transition metal oxides can act as doping layers at the interface and are expected to tune the electronic properties of 2DEG of STO-based HS systems dramatically. Herein, we investigated the doping effects of LaTiO3(LTO) layers on the electronic properties of 2DEG at n-type (LaO)(+1)/(TiO2)(0) interface in the LAO/STO HS using spin-polarized density functional theory calculations. Our results indicate an enhancement of orbital occupation near the Fermi energy, which increases with respect to the number of LTO unit cells, resulting in a higher charge carrier density of 2DEG than that of undoped system. The enhanced charge carrier density is attributed to an extra electron introduced by the Ti 3d(1) orbitals from the LTO dopant unit cells. This conclusion is consistent with the recent experimental findings (Appl. Phys. Lett. 2013, 102, 091601). Detailed charge density and partial density of states analysis suggests that the 2DEG in the LTO-doped HS systems primarily comes from partially occupied dyz and dxz orbitals.

AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules.

PubMed

Ionescu, Crina-Maria; Sehnal, David; Falginella, Francesco L; Pant, Purbaj; Pravda, Lukáš; Bouchal, Tomáš; Svobodová Vařeková, Radka; Geidl, Stanislav; Koča, Jaroslav

2015-01-01

Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites. This paper introduces AtomicChargeCalculator (ACC), a web-based application for the calculation and analysis of atomic charges which respond to changes in molecular conformation and chemical environment. ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. ACC writes out atomic charges into common molecular structure files, and offers interactive facilities for statistical analysis and comparison of the results, in both tabular and graphical form. Due to high customizability and speed, easy streamlining and the unified platform for calculation and analysis, ACC caters to all fields of life sciences, from drug design to nanocarriers. ACC is freely available via the Internet at http://ncbr.muni.cz/ACC.

Lithium-Ion Cell Charge-Control Unit Developed

NASA Technical Reports Server (NTRS)

Reid, Concha M.; Manzo, Michelle A.; Buton, Robert M.; Gemeiner, Russel

2005-01-01

A lithium-ion (Li-ion) cell charge-control unit was developed as part of a Li-ion cell verification program. This unit manages the complex charging scheme that is required when Li-ion cells are charged in series. It enables researchers to test cells together as a pack, while allowing each cell to charge individually. This allows the inherent cell-to-cell variations to be addressed on a series string of cells and reduces test costs substantially in comparison to individual cell testing.

Full cost accounting as a tool for the financial assessment of Pay-As-You-Throw schemes: a case study for the Panorama municipality, Greece.

PubMed

Karagiannidis, Avraam; Xirogiannopoulou, Anna; Tchobanoglous, George

2008-12-01

In the present paper, implementation scenarios of a Pay-As-You-Throw program were developed and analyzed for the first time in Greece. Firstly, the necessary steps for implementing a Pay-As-You-Throw program were determined. A database was developed for the needs of the full cost accounting method, where all financial and waste-production data were inserted, in order to calculate the unit price of charging for four different implementation scenarios of the "polluter-pays" principle. For each scenario, the input in waste management cost was estimated, as well as the total waste charges for households. Finally, a comparative analysis of the results was performed.

Generalized Mulliken-Hush analysis of electronic coupling interactions in compressed pi-stacked porphyrin-bridge-quinone systems.

PubMed

Zheng, Jieru; Kang, Youn K; Therien, Michael J; Beratan, David N

2005-08-17

Donor-acceptor interactions were investigated in a series of unusually rigid, cofacially compressed pi-stacked porphyrin-bridge-quinone systems. The two-state generalized Mulliken-Hush (GMH) approach was used to compute the coupling matrix elements. The theoretical coupling values evaluated with the GMH method were obtained from configuration interaction calculations using the INDO/S method. The results of this analysis are consistent with the comparatively soft distance dependences observed for both the charge separation and charge recombination reactions. Theoretical studies of model structures indicate that the phenyl units dominate the mediation of the donor-acceptor coupling and that the relatively weak exponential decay of rate with distance arises from the compression of this pi-electron stack.

Experimental and theoretical studies of the He(2+)-He system - Differential cross sections for direct, single-, and double-charge-transfer scattering at keV energies

NASA Technical Reports Server (NTRS)

Gao, R. S.; Dutta, C. M.; Lane, N. F.; Smith, K. A.; Stebbings, R. F.; Kimura, M.

1992-01-01

Measurements and calculations of differential cross sections for direct scattering, single-charge transfer, and double-charge transfer in collisions of 1.5-, 2.0-, 6.0-, and 10.0-keV (He-3)2+ with an He-4 target are reported. The measurements cover laboratory scattering angles below 1.5 deg with an angular resolution of about 0.03 deg. A quantum-mechanical molecular-state representation is employed in the calculations; in the case of single-charge transfer a two-state close-coupling calculation is carried out taking into account electron-translation effects. The theoretical calculations agree well with the experimental results for direct scattering and double-charge transfer. The present calculation identifies the origins of oscillatory structures observed in the differential cross sections.

Quasi 2D Ultrahigh Carrier Density in a Complex Oxide Broken Gap Heterojunction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Peng; Droubay, Timothy C.; Jeong, Jong S.

2016-01-21

Two-dimensional (2D) ultra-high carrier densities at complex oxide interfaces are of considerable current research interest for novel plasmonic and high charge-gain devices. However, the highest 2D electron density obtained in oxide heterostructures is thus far limited to 3×1014 cm-2 (½ electron/unit cell/interface) at GdTiO3/SrTiO3 interfaces, and is typically an order of magnitude lower at LaAlO3/SrTiO3 interfaces. Here we show that carrier densities much higher than 3×1014 cm-2 can be achieved via band engineering. Transport measurements for 3 nm SrTiO3/t u.c. NdTiO3/3 nm SrTiO3/LSAT (001) show that charge transfer significantly in excess of the value expected from the polar discontinuity modelmore » occurs for higher t values. The carrier density remains unchanged, and equivalent to ½ electron/unit cell/interface for t < 6 unit cells. However, above a critical NdTiO3 thickness of 6 u.c., electrons from the valence band of NdTiO3 spill over into the SrTiO3 conduction band as a natural consequence of the band alignment. An atomistic model consistent with first-principle calculations and experimental results is proposed for the charge transfer mechanisms. These results may provide an exceptional route to the realization of the room-temperature oxide electronics.« less

A measurement of the energy spectra of cosmic rays from 20 to 1000 GeV per amu

NASA Technical Reports Server (NTRS)

Gregory, John C.; Takahashi, Y.; Hayashi, T.; Thoburn, C.; Parnell, T. A.; Watts, John W., Jr.; Fowler, P. H.; Masheder, M. R. W.; Derrickson, James H.

1991-01-01

A group collaboration was made in the development of the Bristol University Gas Spectrometer number 4 (BUGS 4). The BUGS 4 detector is designed to measure the charge spectrum for species between oxygen and the iron peak as a function of energy per nucleon, between 20 and 1000 GeV/amu. It is particularly concerned with energies above 50 GeV/amu. The high energy component is considerably less affected by propagation through the interstellar medium than the lower energy component and is expected to approach the original charge spectrum of the source more closely. This information allows one to unravel the effects of cosmic ray production, acceleration, and propagation. The detector is described in total detail. The method of estimating the charge and energy of a cosmic ray depends on the energy of the particle. Calculations and experiments lead to the expectation of a nearly constant charge resolution of about 0.2 charge units over the whole energy range except 4.5 less than gamma less than 20. In this band, the experiment is insensitive to energy. A balloon flight is planned in 1993.

Predicting p Ka values from EEM atomic charges

PubMed Central

2013-01-01

The acid dissociation constant p Ka is a very important molecular property, and there is a strong interest in the development of reliable and fast methods for p Ka prediction. We have evaluated the p Ka prediction capabilities of QSPR models based on empirical atomic charges calculated by the Electronegativity Equalization Method (EEM). Specifically, we collected 18 EEM parameter sets created for 8 different quantum mechanical (QM) charge calculation schemes. Afterwards, we prepared a training set of 74 substituted phenols. Additionally, for each molecule we generated its dissociated form by removing the phenolic hydrogen. For all the molecules in the training set, we then calculated EEM charges using the 18 parameter sets, and the QM charges using the 8 above mentioned charge calculation schemes. For each type of QM and EEM charges, we created one QSPR model employing charges from the non-dissociated molecules (three descriptor QSPR models), and one QSPR model based on charges from both dissociated and non-dissociated molecules (QSPR models with five descriptors). Afterwards, we calculated the quality criteria and evaluated all the QSPR models obtained. We found that QSPR models employing the EEM charges proved as a good approach for the prediction of p Ka (63% of these models had R2 > 0.9, while the best had R2 = 0.924). As expected, QM QSPR models provided more accurate p Ka predictions than the EEM QSPR models but the differences were not significant. Furthermore, a big advantage of the EEM QSPR models is that their descriptors (i.e., EEM atomic charges) can be calculated markedly faster than the QM charge descriptors. Moreover, we found that the EEM QSPR models are not so strongly influenced by the selection of the charge calculation approach as the QM QSPR models. The robustness of the EEM QSPR models was subsequently confirmed by cross-validation. The applicability of EEM QSPR models for other chemical classes was illustrated by a case study focused on carboxylic acids. In summary, EEM QSPR models constitute a fast and accurate p Ka prediction approach that can be used in virtual screening. PMID:23574978

Smart electric vehicle (EV) charging and grid integration apparatus and methods

DOEpatents

Gadh, Rajit; Mal, Siddhartha; Prabhu, Shivanand; Chu, Chi-Cheng; Sheikh, Omar; Chung, Ching-Yen; He, Lei; Xiao, Bingjun; Shi, Yiyu

2015-05-05

An expert system manages a power grid wherein charging stations are connected to the power grid, with electric vehicles connected to the charging stations, whereby the expert system selectively backfills power from connected electric vehicles to the power grid through a grid tie inverter (if present) within the charging stations. In more traditional usage, the expert system allows for electric vehicle charging, coupled with user preferences as to charge time, charge cost, and charging station capabilities, without exceeding the power grid capacity at any point. A robust yet accurate state of charge (SOC) calculation method is also presented, whereby initially an open circuit voltage (OCV) based on sampled battery voltages and currents is calculated, and then the SOC is obtained based on a mapping between a previously measured reference OCV (ROCV) and SOC. The OCV-SOC calculation method accommodates likely any battery type with any current profile.

The role of poly(methacrylic acid) conformation on dispersion behavior of nano TiO2 powder

NASA Astrophysics Data System (ADS)

Singh, Bimal P.; Nayak, Sasmita; Samal, Samata; Bhattacharjee, Sarama; Besra, Laxmidhar

2012-02-01

To exploit the advantages of nanoparticles for various applications, controlling the dispersion and agglomeration is of paramount importance. Agglomeration and dispersion behavior of titanium dioxide (TiO2) nanoparticles was investigated using electrokinetic and surface chemical properties. Nanoparticles are generally stabilized by the adsorption of a dispersant (polyelectrolyte) layer around the particle surface and in this connection ammonium salt of polymethacrylic acid (Darvan C) was used as dispersant to stabilize the suspension. The dosages of polyelectrolyte were optimized to get best dispersion stability by techniques namely particle charge detector (13.75 mg/g) and adsorption (14.57 mg/g). The surface charge of TiO2 particles changed significantly in presence of dispersant Darvan C and isoelectric point (iep) shifted significantly towards lower pH from 5.99 to 3.37. The shift in iep has been quantified in terms of free energy of interaction between the surface sites of TiO2 and the adsorbing dispersant Darvan C. Free energies of adsorption were calculated by electrokinetic data (-9.8 RT unit) and adsorption isotherms (-10.56 RT unit), which corroborated well. The adsorption isotherms are of typical Langmuir type and employed for calculation of free energy. The results indicated that adsorption occurs mainly through electrostatic interactions between the dispersant molecule and the TiO2 surface apart from hydrophobic interactions.

Development of a ferromagnetic component in the superconducting state of Fe-excess Fe1.12Te1-xSex by electronic charge redistribution

NASA Astrophysics Data System (ADS)

Li, Wen-Hsien; Karna, Sunil K.; Hsu, Han; Li, Chi-Yen; Lee, Chi-Hung; Sankar, Raman; Cheng Chou, Fang

2015-06-01

The general picture established so far for the links between superconductivity and magnetic ordering in iron chalcogenide Fe1+y(Te1-xSex) is that the substitution of Se for Te directly drives the system from the antiferromagnetic end into the superconducting regime. Here, we report on the observation of a ferromagnetic component that developed together with the superconducting transition in Fe-excess Fe1.12Te1-xSex crystals using neutron and x-ray diffractions, resistivity, magnetic susceptibility and magnetization measurements. The superconducting transition is accompanied by a negative thermal expansion of the crystalline unit cell and an electronic charge redistribution, where a small portion of the electronic charge flows from around the Fe sites toward the Te/Se sites. First-principles calculations show consistent results, revealing that the excess Fe ions play a more significant role in affecting the magnetic property in the superconducting state than in the normal state and the occurrence of an electronic charge redistribution through the superconducting transition.

41 CFR 302-7.103 - How are the charges calculated when a carrier charges a minimum weight, but the actual weight of...

Code of Federal Regulations, 2010 CFR

2010-07-01

...-TRANSPORTATION AND TEMPORARY STORAGE OF HOUSEHOLD GOODS AND PROFESSIONAL BOOKS, PAPERS, AND EQUIPMENT (PBP&E... calculated when a carrier charges a minimum weight, but the actual weight of HHG, PBP&E and temporary storage... actual weight of HHG, PBP&E and temporary storage is less than the minimum weight charged? Charges for...

Wireless power transmission for battery charging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mi, Chris; Li, Siqi; Nguyen, Trong-Duy

A wireless power transmission system is provided for high power applications. The power transmission system is comprised generally of a charging unit configured to generate an alternating electromagnetic field and a receive unit configured to receive the alternating electromagnetic field from the charging unit. The charging unit includes a power source; an input rectifier; an inverter; and a transmit coil. The transmit coil has a spirangle arrangement segmented into n coil segments with capacitors interconnecting adjacent coil segments. The receive unit includes a receive coil and an output rectifier. The receive coil also has a spirangle arrangement segmented into mmore » coil segments with capacitors interconnecting adjacent coil segments.« less

Unit: Charge, Inspection Pack, National Trial Print. Reference No. 214.

ERIC Educational Resources Information Center

Australian Science Education Project, Toorak, Victoria.

This physical science unit from the Australian Science Education Project (ASEP) focuses on electrostatics. After students complete the activities contained in the core of the unit, they have six optional activities to pursue: How do charged objects behave? (conductors, insulators, charged objects); What is blue? (formation of copper ion); Putting…

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2014 CFR

2014-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2013 CFR

2013-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2011 CFR

2011-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

40 CFR 98.433 - Calculating GHG contained in pre-charged equipment or closed-cell foams.

Code of Federal Regulations, 2012 CFR

2012-07-01

...-charged equipment or closed-cell foams. 98.433 Section 98.433 Protection of Environment ENVIRONMENTAL... Exporters of Fluorinated Greenhouse Gases Contained in Pre-Charged Equipment or Closed-Cell Foams § 98.433 Calculating GHG contained in pre-charged equipment or closed-cell foams. (a) The total mass of each...

FAMBE-pH: A Fast and Accurate Method to Compute the Total Solvation Free Energies of Proteins

PubMed Central

Vorobjev, Yury N.; Vila, Jorge A.

2009-01-01

A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; (i) the Poisson equation is solved with an optimized fast adaptive multigrid boundary element (FAMBE) method; (ii) the electrostatic free energies of the ionizable sites are calculated for their neutral and charged states by using a detailed model of atomic charges; (iii) a set of optimal atomic radii is used to define a precise dielectric surface interface; (iv) a multilevel adaptive tessellation of this dielectric surface interface is achieved by using multisized boundary elements; and (v) 1:1 salt effects are included. The equilibrium proton binding/release is calculated with the Tanford–Schellman integral if the proteins contain more than ∼20–25 ionizable groups; for a smaller number of ionizable groups, the ionization partition function is calculated directly. The FAMBE method is tested as a function of pH (FAMBE-pH) with three proteins, namely, bovine pancreatic trypsin inhibitor (BPTI), hen egg white lysozyme (HEWL), and bovine pancreatic ribonuclease A (RNaseA). The results are (a) the FAMBE-pH method reproduces the observed pKa's of the ionizable groups of these proteins within an average absolute value of 0.4 pK units and a maximum error of 1.2 pK units and (b) comparison of the calculated total pH-dependent solvation free energy for BPTI, between the exact calculation of the ionization partition function and the Tanford–Schellman integral method, shows agreement within 1.2 kcal/mol. These results indicate that calculation of total solvation free energies with the FAMBE-pH method can provide an accurate prediction of protein conformational stability at a given fixed pH and, if coupled with molecular mechanics or molecular dynamics methods, can also be used for more realistic studies of protein folding, unfolding, and dynamics, as a function of pH. PMID:18683966

MODELING PARTICULATE CHARGING IN ESPS

EPA Science Inventory

In electrostatic precipitators there is a strong interaction between the particulate space charge and the operating voltage and current of an electrical section. Calculating either the space charge or the operating point when the other is fixed is not difficult, but calculating b...

Monte Carlo Techniques for Calculations of Charge Deposition and Displacement Damage from Protons in Visible and Infrared Sensor Arrays

NASA Technical Reports Server (NTRS)

Marshall, Paul; Reed, Robert; Fodness, Bryan; Jordan, Tom; Pickel, Jim; Xapsos, Michael; Burke, Ed

2004-01-01

This slide presentation examines motivation for Monte Carlo methods, charge deposition in sensor arrays, displacement damage calculations, and future work. The discussion of charge deposition sensor arrays includes Si active pixel sensor APS arrays and LWIR HgCdTe FPAs. The discussion of displacement damage calculations includes nonionizing energy loss (NIEL), HgCdTe NIEL calculation results including variance, and implications for damage in HgCdTe detector arrays.

Battery Charge Affects the Stability of Light Intensity from Light-emitting Diode Light-curing Units.

PubMed

Tongtaksin, A; Leevailoj, C

This study investigated the influence of battery charge levels on the stability of light-emitting diode (LED) curing-light intensity by measuring the intensity from fully charged through fully discharged batteries. The microhardness of resin composites polymerized by the light-curing units at various battery charge levels was measured. The light intensities of seven fully charged battery LED light-curing units-1) LY-A180, 2) Bluephase, 3) Woodpecker, 4) Demi Plus, 5) Saab II, 6) Elipar S10, and 7) MiniLED-were measured with a radiometer (Kerr) after every 10 uses (20 seconds per use) until the battery was discharged. Ten 2-mm-thick cylindrical specimens of A3 shade nanofilled resin composite (PREMISE, Kerr) were prepared per LED light-curing unit group. Each specimen was irradiated by the fully charged light-curing unit for 20 seconds. The LED light-curing units were then used until the battery charge fell to 50%. Specimens were prepared again as described above. This was repeated again when the light-curing units' battery charge fell to 25% and when the light intensity had decreased to 400 mW/cm 2 . The top/bottom surface Knoop hardness ratios of the specimens were determined. The microhardness data were analyzed by one-way analysis of variance with Tukey test at a significance level of 0.05. The Pearson correlation coefficient was used to determine significant correlations between surface hardness and light intensity. We found that the light intensities of the Bluephase, Demi Plus, and Elipar S10 units were stable. The intensity of the MiniLED unit decreased slightly; however, it remained above 400 mW/cm 2 . In contrast, the intensities of the LY-A180, Woodpecker, and Saab II units decreased below 400 mW/cm 2 . There was also a significant decrease in the surface microhardnesses of the resin composite specimens treated with MiniLED, LY-A180, Woodpecker, and Saab II. In conclusion, the light intensity of several LED light-curing units decreased as the battery was discharged, with a coincident reduction in the units' ability to polymerize resin composite. Therefore, the intensity of an LED light-curing unit should be evaluated during the life of its battery charge to ensure that sufficient light intensity is being generated.

Charge-Control Unit for Testing Lithium-Ion Cells

NASA Technical Reports Server (NTRS)

Reid, Concha M.; Mazo, Michelle A.; Button, Robert M.

2008-01-01

A charge-control unit was developed as part of a program to validate Li-ion cells packaged together in batteries for aerospace use. The lithium-ion cell charge-control unit will be useful to anyone who performs testing of battery cells for aerospace and non-aerospace uses and to anyone who manufacturers battery test equipment. This technology reduces the quantity of costly power supplies and independent channels that are needed for test programs in which multiple cells are tested. Battery test equipment manufacturers can integrate the technology into their battery test equipment as a method to manage charging of multiple cells in series. The unit manages a complex scheme that is required for charging Li-ion cells electrically connected in series. The unit makes it possible to evaluate cells together as a pack using a single primary test channel, while also making it possible to charge each cell individually. Hence, inherent cell-to-cell variations in a series string of cells can be addressed, and yet the cost of testing is reduced substantially below the cost of testing each cell as a separate entity. The unit consists of electronic circuits and thermal-management devices housed in a common package. It also includes isolated annunciators to signal when the cells are being actively bypassed. These annunciators can be used by external charge managers or can be connected in series to signal that all cells have reached maximum charge. The charge-control circuitry for each cell amounts to regulator circuitry and is powered by that cell, eliminating the need for an external power source or controller. A 110-VAC source of electricity is required to power the thermal-management portion of the unit. A small direct-current source can be used to supply power for an annunciator signal, if desired.

Alpha particles diffusion due to charge changes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clauser, C. F., E-mail: cesar.clauser@ib.edu.ar; Farengo, R.

2015-12-15

Alpha particles diffusion due to charge changes in a magnetized plasma is studied. Analytical calculations and numerical simulations are employed to show that this process can be very important in the pedestal-edge-SOL regions. This is the first study that presents clear evidence of the importance of atomic processes on the diffusion of alpha particles. A simple 1D model that includes inelastic collisions with plasma species, “cold” neutrals, and partially ionized species was employed. The code, which follows the exact particle orbits and includes the effect of inelastic collisions via a Monte Carlo type random process, runs on a graphic processormore » unit (GPU). The analytical and numerical results show excellent agreement when a uniform background (plasma and cold species) is assumed. The simulations also show that the gradients in the density of the plasma and cold species, which are large and opposite in the edge region, produce an inward flux of alpha particles. Calculations of the alpha particles flux reaching the walls or divertor plates should include these processes.« less

ptchg: A FORTRAN program for point-charge calculations of electric field gradients (EFGs)

NASA Astrophysics Data System (ADS)

Spearing, Dane R.

1994-05-01

ptchg, a FORTRAN program, has been developed to calculate electric field gradients (EFG) around an atomic site in crystalline solids using the point-charge direct-lattice summation method. It uses output from the crystal structure generation program Atoms as its input. As an application of ptchg, a point-charge calculation of the EFG quadrupolar parameters around the oxygen site in SiO 2 cristobalite is demonstrated. Although point-charge calculations of electric field gradients generally are limited to ionic compounds, the computed quadrupolar parameters around the oxygen site in SiO 2 cristobalite, a highly covalent material, are in good agreement with the experimentally determined values from nuclear magnetic resonance (NMR) spectroscopy.

Characterization of zirconium carbides using electron microscopy, optical anisotropy, Auger depth profiles, X-ray diffraction, and electron density calculated by charge flipping method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chinthaka Silva, G.W., E-mail: chinthaka.silva@gmail.com; Kercher, Andrew A., E-mail: rokparent@comcast.net; Hunn, John D., E-mail: hunnjd@ornl.gov

2012-10-15

Samples with five different zirconium carbide compositions (C/Zr molar ratio=0.84, 0.89, 0.95, 1.05, and 1.17) have been fabricated and studied using a variety of experimental techniques. Each sample was zone refined to ensure that the end product was polycrystalline with a grain size of 10-100 {mu}m. It was found that the lattice parameter was largest for the x=0.89 composition and smallest for the x=1.17 total C/Zr composition, but was not linear; this nonlinearity is possibly explained using electron densities calculated using charge flipping technique. Among the five samples, the unit cell of the ZrC{sub 0.89} sample showed the highest electronmore » density, corresponding to the highest carbon incorporation and the largest lattice parameter. The ZrC{sub 0.84} sample showed the lowest carbon incorporation, resulting in a larger number of carbon vacancies and resultant strain. Samples with larger carbon ratios (x=0.95, 1.05, and 1.17) showed a slight decrease in lattice parameter, due to a decrease in electron density. Optical anisotropy measurements suggest that these three samples contained significant amounts of a graphitic carbon phase, not bonded to the Zr atoms. - Graphical abstract: Characterization of zirconium carbides using electron microscopy, optical anisotropy, Auger depth profiles, X-ray diffraction, and electron density calculated by the charge flipping method. Highlights: Black-Right-Pointing-Pointer The lattice parameter variation: ZrC{sub 0.89}>ZrC{sub 0.84}>ZrC{sub 0.95}>ZrC{sub 1.05}>ZrC{sub 1.17}. Black-Right-Pointing-Pointer Surface oxygen with no correlation to the lattice parameter variation. Black-Right-Pointing-Pointer ZrC{sub 0.89} had highest electron densities correspond to highest carbon incorporation. Black-Right-Pointing-Pointer Second highest lattice parameter in ZrC{sub 0.84} due to strain. Black-Right-Pointing-Pointer Unit cell electron density order: ZrC{sub 0.95}>ZrC{sub 1.05}>ZrC{sub 1.17}.« less

The force exerted by the membrane potential during protein import into the mitochondrial matrix

NASA Technical Reports Server (NTRS)

Shariff, Karim; Ghosal, Sandip; Matouschek, Andreas

2004-01-01

The force exerted on a targeting sequence by the electrical potential across the inner mitochondrial membrane is calculated on the basis of continuum electrostatics. The force is found to vary from 3.0 pN to 2.2 pN (per unit elementary charge) as the radius of the inner membrane pore (assumed aqueous) is varied from 6.5 to 12 A, its measured range. In the present model, the decrease in force with increasing pore width arises from the shielding effect of water. Since the pore is not very much wider than the distance between water molecules, the full shielding effect of water may not be present; the extreme case of a purely membranous pore without water gives a force of 3.2 pN per unit charge, which should represent an upper limit. When applied to mitochondrial import experiments on the protein barnase, these results imply that forces between 11 +/- 2 pN and 13.5 +/- 2.5 pN catalyze the unfolding of barnase in those experiments. A comparison of these results with unfolding forces measured using atomic force microscopy is made.

Electronic Absorption Spectra of Neutral Perylene (C20H12), Terrylene (C30H16), and Quaterrylene (C40H20) and their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time Dependent Density Functional Theory Calculations

NASA Technical Reports Server (NTRS)

Halasinski, Thomas M.; Weisman, Jennifer L.; Lee, Timothy J.; Salama, Farid; Head-Gordon, Martin; Kwak, Dochan (Technical Monitor)

2002-01-01

We present a full experimental and theoretical study of an interesting series of polycyclic aromatic hydrocarbons, the oligorylenes. The absorption spectra of perylene, terrylene and quaterrylene in neutral, cationic and anionic charge states are obtained by matrix-isolation spectroscopy in Ne. The experimental spectra are dominated by a bright state that red shifts with growing molecular size. Excitation energies and state symmetry assignments are supported by calculations using time dependent density functional theory methods. These calculations also provide new insight into the observed trends in oscillator strength and excitation energy for the bright states: the oscillator strength per unit mass of carbon increases along the series.

Calculation of rates of exciton dissociation into hot charge-transfer states in model organic photovoltaic interfaces

NASA Astrophysics Data System (ADS)

Vázquez, Héctor; Troisi, Alessandro

2013-11-01

We investigate the process of exciton dissociation in ordered and disordered model donor/acceptor systems and describe a method to calculate exciton dissociation rates. We consider a one-dimensional system with Frenkel states in the donor material and states where charge transfer has taken place between donor and acceptor. We introduce a Green's function approach to calculate the generation rates of charge-transfer states. For disorder in the Frenkel states we find a clear exponential dependence of charge dissociation rates with exciton-interface distance, with a distance decay constant β that increases linearly with the amount of disorder. Disorder in the parameters that describe (final) charge-transfer states has little effect on the rates. Exciton dissociation invariably leads to partially separated charges. In all cases final states are “hot” charge-transfer states, with electron and hole located far from the interface.

Engine Tune-up Service. Unit 2: Charging System. Posttests. Automotive Mechanics Curriculum.

ERIC Educational Resources Information Center

Richardson, Roger L.; Bacon, E. Miles

This book of posttests is designed to accompany the Engine Tune-Up Service Student Guide for Unit 2, Charging System, available separately as CE 031 208. Focus of the posttest is on the testing of the charging system. One multiple choice posttest is provided, that covers the three performance objectives contained in the unit. (No answer key is…

Structure, stability, and electronic properties of AlP nanocages evolved from the world's smallest caged fullerene C20: A computational study at DFT

NASA Astrophysics Data System (ADS)

Baei, Mohammad T.; Koohi, Maryam; Shariati, Minoo

2018-05-01

The stability, geometry, and electronic properties of C20 and its AlnPnC20-2n heterofullerenic derivatives where n = 1-10 are probed, at density functional theory (DFT). Vibrational frequency calculations show that exclusive of Al6P6C8 and Al10P8C2, other species are true minima. Exploring of the optimized structures demonstrates the shrinkage of Cdbnd C double bonds to compensate for the longer Csbnd Al, Csbnd P and Alsbnd P single bonds. The calculated binding energy, HOMO-LUMO gap and nucleus independent chemical shift at the cage center (NICS (0)) of Al1P1C18 shows it the most stable structure. While substituting of 1, 2, 3, 4, 6, and 7 Alsbnd P units enhances kinetic stability of the resulting heterofullerenes against electronic excitations via increasing their HOMO-LUMO gap, doping of 5, 8, 9, and 10 Alsbnd P units increases the conductivity of heterofullerenes through decreasing their band gap. Substitutional doping leads to a high point charge upon the surfaces of all derivatives, especially the highest delocalization on Al6P6C8, with range of -2.056 to -1.261 charged carbons, +1.493 to +1.586 charged aluminums, and +0.513 to +0.801 charged phosphor atoms, followed by Al4P4C12. These high charge distributions on the surfaces of the studied analogous can develop their storage capacity and henceforth characterize them worthy of investigation for hydrogen storage. Also, Al1P1C18, Al2P2C16, and Al10P10 are shown as the most aromatic and anti-aromatic nanocages with NICS (0) of -41.60, -39.82, and +22.59 ppm, respectively, compared to C20 (-19.61 ppm). The computed higher dipole moment of Al1P1C18 and Al5P5C10 (4.06 and 3.29 Debye, respectively) exhibits higher reactivity potential and greater affinity of them to more polar solvents. Thus, in both gas phase and polar solvent, Al1P1C18 structure is expected to be stabilized to a greater extent than the other species, which has been confirmed by the thermodynamic and kinetic data.

Capturing the effect of [PF3(C2F5)3]-vs. [PF6]-, flexible anion vs. rigid, and scaled charge vs. unit on the transport properties of [bmim]+-based ionic liquids: a comparative MD study.

PubMed

Kowsari, Mohammad H; Ebrahimi, Soraya

2018-05-16

Comprehensive molecular dynamics simulations are performed to study the average single-particle dynamics and the transport properties of 1-butyl-3-methylimidazolium hexafluorophosphate, [bmim][PF6], and 1-butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate, [bmim][FAP], ionic liquids (ILs) at 400 K. We applied one of the most widely used nonpolarizable all-atom force fields for ILs, both with the original unit (±1) charges on each ion and with the partial charges uniformly scaled to 80-85%, taking into account the average polarizability and tracing the experimentally compatible transport properties. In all simulations, [bmim]+ was considered to be flexible, while the effect of a flexible vs. rigid structure of the anions and the effect of two applied charge sets on the calculated properties were separately investigated in detail. The simulation results showed that replacing [PF6]- with [FAP]-, considering anion flexibility, and applying the charge-scaled model significantly enhanced the ionic self-diffusion, ionic conductivity, inverse viscosity, and hyper anion preference (HAP). Both of the calculated self-diffusion coefficients from the long-time linear slope of the mean-square displacement (MSD) and from the integration of the velocity autocorrelation function (VACF) for the centers of mass of the ions were used for evaluation of the ionic transference number, HAP, ideal Nernst-Einstein ionic conductivity (σNE), and the Stokes-Einstein viscosity. In addition, for quantification of the degree of complicated ionic association (known as the Nernst-Einstein deviation parameter, Δ) and ionicity phenomena in the two studied ILs, the ionic conductivity was determined more rigorously by the Green-Kubo integral of the electric-current autocorrelation function (ECACF), and then the σGK/σNE ratio was evaluated. It was found that the correlated motion of the (cationanion) neighbors in [bmim][FAP] is smaller than in [bmim][PF6]. The relaxation times of the normalized reorientational autocorrelation functions were computed to gain a deep, molecular-level insight into the rotational motion of the ions. The geometric shape of the ion is a key factor in determining its reorientational dynamics. [bmim]+ shows faster translational and slower rotational dynamics in contrast to [PF6]-.

Atomic charges of sulfur in ionic liquids: experiments and calculations.

PubMed

Fogarty, Richard M; Rowe, Rebecca; Matthews, Richard P; Clough, Matthew T; Ashworth, Claire R; Brandt, Agnieszka; Corbett, Paul J; Palgrave, Robert G; Smith, Emily F; Bourne, Richard A; Chamberlain, Thomas W; Thompson, Paul B J; Hunt, Patricia A; Lovelock, Kevin R J

2017-12-14

Experimental near edge X-ray absorption fine structure (NEXAFS) spectra, X-ray photoelectron (XP) spectra and Auger electron spectra are reported for sulfur in ionic liquids (ILs) with a range of chemical structures. These values provide experimental measures of the atomic charge in each IL and enable the evaluation of the suitability of NEXAFS spectroscopy and XPS for probing the relative atomic charge of sulfur. In addition, we use Auger electron spectroscopy to show that when XPS binding energies differ by less than 0.5 eV, conclusions on atomic charge should be treated with caution. Our experimental data provides a benchmark for calculations of the atomic charge of sulfur obtained using different methods. Atomic charges were computed for lone ions and ion pairs, both in the gas phase (GP) and in a solvation model (SMD), with a wide range of ion pair conformers considered. Three methods were used to compute the atomic charges: charges from the electrostatic potential using a grid based method (ChelpG), natural bond orbital (NBO) population analysis and Bader's atoms in molecules (AIM) approach. By comparing the experimental and calculated measures of the atomic charge of sulfur, we provide an order for the sulfur atoms, ranging from the most negative to the most positive atomic charge. Furthermore, we show that both ChelpG and NBO are reasonable methods for calculating the atomic charge of sulfur in ILs, based on the agreement with both the XPS and NEXAFS spectroscopy results. However, the atomic charges of sulfur derived from ChelpG are found to display significant, non-physical conformational dependence. Only small differences in individual atomic charge of sulfur were observed between lone ion (GP) and ion pair IL(SMD) model systems, indicating that ion-ion interactions do not strongly influence individual atomic charges.

Analytic treatment of charge cloud overlaps: an improvement of the tomographic atom probe efficiency

NASA Astrophysics Data System (ADS)

Bas, P.; Bostel, A.; Grancher, G.; Deconihout, B.; Blavette, D.

1996-03-01

Although reliable position and composition data are obtained with the Tomographic Atom Probe, the procedure of position calculation by charge centroiding fails when the detector receives two or more ions with close spaced positions and the same mass-to-charge ratio. As the charge clouds of the ions overlap, they form a unique charge pattern on the multianode detector. Only one atom is represented and its position is biased. In order to estimate real positions, we have developed a correction method. The spatial distribution of charges inside a cloud issued from one impact is modelled by a Gaussian law. The particular properties of the Gaussian enable the calculation of exact positions of the two impacts of the overlapped charge patterns and charges of corresponding clouds. The calculation may be generalized for more than two overlapped clouds. The method was tested on a plane-by-plane analysis of a fully ordered Cu 3Au alloy performed on a (100) pole.

C library for topological study of the electronic charge density.

PubMed

Vega, David; Aray, Yosslen; Rodríguez, Jesús

2012-12-05

The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

Comparative Assessment of Models and Methods To Calculate Grid Electricity Emissions.

PubMed

Ryan, Nicole A; Johnson, Jeremiah X; Keoleian, Gregory A

2016-09-06

Due to the complexity of power systems, tracking emissions attributable to a specific electrical load is a daunting challenge but essential for many environmental impact studies. Currently, no consensus exists on appropriate methods for quantifying emissions from particular electricity loads. This paper reviews a wide range of the existing methods, detailing their functionality, tractability, and appropriate use. We identified and reviewed 32 methods and models and classified them into two distinct categories: empirical data and relationship models and power system optimization models. To illustrate the impact of method selection, we calculate the CO2 combustion emissions factors associated with electric-vehicle charging using 10 methods at nine charging station locations around the United States. Across the methods, we found an up to 68% difference from the mean CO2 emissions factor for a given charging site among both marginal and average emissions factors and up to a 63% difference from the average across average emissions factors. Our results underscore the importance of method selection and the need for a consensus on approaches appropriate for particular loads and research questions being addressed in order to achieve results that are more consistent across studies and allow for soundly supported policy decisions. The paper addresses this issue by offering a set of recommendations for determining an appropriate model type on the basis of the load characteristics and study objectives.

Dynamic modeling of spacecraft in a collisionless plasma

NASA Technical Reports Server (NTRS)

Katz, I.; Parks, D. E.; Wang, S. S.; Wilson, A.

1977-01-01

A new computational model is described which can simulate the charging of complex geometrical objects in three dimensions. Two sample calculations are presented. In the first problem, the capacitance to infinity of a complex object similar to a satellite with solar array paddles is calculated. The second problem concerns the dynamical charging of a conducting cube partially covered with a thin dielectric film. In this calculation, the photoemission results in differential charging of the object.

Engine Tune-up Service. Unit 2: Charging System. Student Guide. Automotive Mechanics Curriculum.

ERIC Educational Resources Information Center

Richardson, Roger L.; Bacon, E. Miles

This student guide is for Unit 2, Charging System, in the Engine Tune-Up Service portion of the Automotive Mechanics Curriculum. It deals with how to test the charging system. A companion review exercise book and posttests are available separately as CE 031 209-210. An introduction tells how this unit fits into the total tune-up service, defines…

FTIR, Raman, and UV-Vis spectroscopic and DFT investigations of the structure of iron-lead-tellurate glasses.

PubMed

Rada, Simona; Dehelean, Adriana; Culea, Eugen

2011-08-01

In this work, the effects of iron ion intercalations on lead-tellurate glasses were investigated via FTIR, Raman and UV-Vis spectroscopies. This homogeneous glass system has compositions xFe(2)O(3)·(100-x)[4TeO(2)·PbO(2)], where x = 0-60 mol%. The presented observations in these mechanisms show that the lead ions have a pronounced affinity towards [TeO(3)] structural units, resulting in the deformation of the Te-O-Te linkages, and leading to the intercalation of [PbO( n )] (n = 3, 4) and [FeO( n )] (n = 4, 6) entities in the [TeO(4)] chain network. The formation of negatively charged [FeO(4)](1-) structural units implies the attraction of Pb(2+) ions in order to compensate for this electrical charge. Upon increasing the Fe(2)O(3) content to 60 mol%, the network can accommodate an excess of oxygen through the formation of [FeO(6)] structural units and the conversion of [TeO(4)] into [TeO(3)] structural units. For even higher Fe(2)O(3) contents, Raman spectra indicate a greater degree of depolymerization of the vitreous network than FTIR spectra do. The bands due to the Pb-O bond vibrations are very strongly polarized and the [TeO(4)] structural units convert into [TeO(3)] units via an intermediate coordination stage termed "[TeO(3+1)]" structural units. Our UV-Vis spectroscopic data show two mechanisms: (i) the conversion of the Fe(3+) to Fe(2+) at the same time as the oxidation of Pb(2+) to Pb(+4) ions for samples with low Fe(2)O(3) contents; (ii) when the Fe(2)O(3) content is high (x ≥ 50 mol%), the Fe(2+) ions capture positive holes and are transferred to Fe(3+) ions through a photochemical reaction, while the Pb(2+) ions are formed by the reduction of Pb(4+) ions. DFT calculations show that the addition of Fe(2)O(3) to lead-tellurate glasses seems to break the axial Te-O bonds, and the [TeO(4)] structural units are gradually transformed into [TeO(3+1)]- and [TeO(3)]-type polyhedra. Analyzing these data further indicates a gradual conversion of the lead ions from covalent to ionic environment. There is then a charge transfer between the tri- and tetracoordinated tellurium atoms due to the capacity of the lead-tellurate network to form the appropriate coordination environments containing structural units of opposite charge, such as iron ions, [FeO(4)](1-).

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1993-01-01

Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

A practical approach for calculating reliable cost estimates from observational data: application to cost analyses in maternal and child health.

PubMed

Salemi, Jason L; Comins, Meg M; Chandler, Kristen; Mogos, Mulubrhan F; Salihu, Hamisu M

2013-08-01

Comparative effectiveness research (CER) and cost-effectiveness analysis are valuable tools for informing health policy and clinical care decisions. Despite the increased availability of rich observational databases with economic measures, few researchers have the skills needed to conduct valid and reliable cost analyses for CER. The objectives of this paper are to (i) describe a practical approach for calculating cost estimates from hospital charges in discharge data using publicly available hospital cost reports, and (ii) assess the impact of using different methods for cost estimation in maternal and child health (MCH) studies by conducting economic analyses on gestational diabetes (GDM) and pre-pregnancy overweight/obesity. In Florida, we have constructed a clinically enhanced, longitudinal, encounter-level MCH database covering over 2.3 million infants (and their mothers) born alive from 1998 to 2009. Using this as a template, we describe a detailed methodology to use publicly available data to calculate hospital-wide and department-specific cost-to-charge ratios (CCRs), link them to the master database, and convert reported hospital charges to refined cost estimates. We then conduct an economic analysis as a case study on women by GDM and pre-pregnancy body mass index (BMI) status to compare the impact of using different methods on cost estimation. Over 60 % of inpatient charges for birth hospitalizations came from the nursery/labor/delivery units, which have very different cost-to-charge markups (CCR = 0.70) than the commonly substituted hospital average (CCR = 0.29). Using estimated mean, per-person maternal hospitalization costs for women with GDM as an example, unadjusted charges ($US14,696) grossly overestimated actual cost, compared with hospital-wide ($US3,498) and department-level ($US4,986) CCR adjustments. However, the refined cost estimation method, although more accurate, did not alter our conclusions that infant/maternal hospitalization costs were significantly higher for women with GDM than without, and for overweight/obese women than for those in a normal BMI range. Cost estimates, particularly among MCH-related services, vary considerably depending on the adjustment method. Our refined approach will be valuable to researchers interested in incorporating more valid estimates of cost into databases with linked hospital discharge files.

Spacecraft Charging Calculations: NASCAP-2K and SEE Spacecraft Charging Handbook

NASA Technical Reports Server (NTRS)

Davis, V. A.; Neergaard, L. F.; Mandell, M. J.; Katz, I.; Gardner, B. M.; Hilton, J. M.; Minor, J.

2002-01-01

For fifteen years NASA and the Air Force Charging Analyzer Program for Geosynchronous Orbits (NASCAP/GEO) has been the workhorse of spacecraft charging calculations. Two new tools, the Space Environment and Effects (SEE) Spacecraft Charging Handbook (recently released), and Nascap-2K (under development), use improved numeric techniques and modern user interfaces to tackle the same problem. The SEE Spacecraft Charging Handbook provides first-order, lower-resolution solutions while Nascap-2K provides higher resolution results appropriate for detailed analysis. This paper illustrates how the improvements in the numeric techniques affect the results.

Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalisation in Metal-Organic Frameworks.

PubMed

Hua, Carol; Doheny, Patrick William; Ding, Bowen; Chan, Bun; Yu, Michelle; Kepert, Cameron J; D'Alessandro, Deanna M

2018-05-04

Understanding the nature of charge transfer mechanisms in 3-dimensional Metal-Organic Frameworks (MOFs) is an important goal owing to the possibility of harnessing this knowledge to design conductive frameworks. These materials have been implicated as the basis for the next generation of technological devices for applications in energy storage and conversion, including electrochromic devices, electrocatalysts, and battery materials. After nearly two decades of intense research into MOFs, the mechanisms of charge transfer remain relatively poorly understood, and new strategies to achieve charge mobility remain elusive and challenging to experimentally explore, validate and model. We now demonstrate that aromatic stacking interactions in Zn(II) frameworks containing cofacial thiazolo[5,4-d]thiazole units lead to a mixed-valence state upon electrochemical or chemical reduction. This through-space Intervalence Charge Transfer (IVCT) phenomenon represents a new mechanism for charge delocalisation in MOFs. Computational modelling of the optical data combined with application of Marcus-Hush theory to the IVCT bands for the mixed-valence framework has enabled quantification of the degree of delocalisation using both in situ and ex situ electro- and spectro-electrochemical methods. A distance dependence for the through-space electron transfer has also been identified on the basis of experimental studies and computational calculations. This work provides a new window into electron transfer phenomena in 3-dimensional coordination space, of relevance to electroactive MOFs where new mechanisms for charge transfer are highly sought after, and to understanding biological light harvesting systems where through-space mixed-valence interactions are operative.

Design of a Software for Calculating Isoelectric Point of a Polypeptide According to Their Net Charge Using the Graphical Programming Language LabVIEW

ERIC Educational Resources Information Center

Tovar, Glomen

2018-01-01

A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel…

50 CFR 665.19 - Vessel monitoring system.

Code of Federal Regulations, 2014 CFR

2014-10-01

...) shall not be assessed any fee or other charges to obtain and use a VMS unit, including the communication charges related directed to requirements under this section. Communication charges related to any... equipment, including a computer, to any VMS unit when deemed appropriate by the SAC. ...

Tuning charge transfer in the LaTiO3/RO/LaNiO3 (R = rare-earth) superlattices by the rare-earth oxides interfaces from a first-principles calculation

NASA Astrophysics Data System (ADS)

Yao, Fen; Zhang, Lifang; Meng, Junling; Liu, Xiaojuan; Zhang, Xiong; Zhang, Wenwen; Meng, Jian; Zhang, Hongjie

2018-03-01

We investigate the internal charge transfer at the isopolar interfaces in LaTiO3/RO/LaNiO3 (R = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, and Lu) superlattices by means of density functional theory calculations. The charge transfer from Ti sites to Ni sites in all superlattices is induced by the electronegativity difference between the elements Ti and Ni, and the lanthanide oxides interfaces can modulate the amount of charge transfer. Comparison of the perovskite heterostructures with the different rare-earth interfaces shows that increasing the deviations of bond angles from 180.0° and the oxygen motions near the interfaces enhance charge transfer. The 4f electrons themselves of rare-earth elements have faint influences on charge transfer. In addition, the reasons why our calculated 4f states of Sm and Tm elements disagree with the experimental systems have been provided. It is hoped that all the calculated results could be used to design new functional nanoelectronic devices in perovskite oxides.

Atomic Radius and Charge Parameter Uncertainty in Biomolecular Solvation Energy Calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xiu; Lei, Huan; Gao, Peiyuan

Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using these parameters. This paper presents a method for quantifying this uncertainty in solvation energies using surrogate models based on generalized polynomial chaos (gPC) expansions. There are relatively few atom types used to specify radii parameters in implicit solvation calculations; therefore, surrogate models for these low-dimensional spaces could be constructed using least-squares fitting. However, there are many moremore » types of atomic charges; therefore, construction of surrogate models for the charge parameter space required compressed sensing combined with an iterative rotation method to enhance problem sparsity. We present results for the uncertainty in small molecule solvation energies based on these approaches. Additionally, we explore the correlation between uncertainties due to radii and charges which motivates the need for future work in uncertainty quantification methods for high-dimensional parameter spaces.« less

Fabrication and characterization of AlN metal-insulator-semiconductor grown Si substrate

NASA Astrophysics Data System (ADS)

Mahyuddin, A.; Azrina, A.; Mohd Yusoff, M. Z.; Hassan, Z.

2017-11-01

An experimental investigation was conducted to explore the effect of inserting a single AlGaN interlayer between AlN epilayer and GaN/AlN heterostructures on Si (111) grown by molecular beam epitaxy (MBE). It is confirmed from the scanning electron microscopy (SEM) that the AlGaN interlayer has a remarkable effect on reducing the tensile stress and dislocation density in AlN top layer. Capacitance-voltage (C-V) measurements were conducted to study the electrical properties of AlN/GaN heterostructures. While deriving the findings through the calculation it is suggested that the AlGaN interlayer can significantly reduce the value of effective oxide charge density and total effective number of charges per unit area which are 1.37 × 10-6C/cm2 and 8.55 × 1012cm-2, respectively.

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

PubMed Central

Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

2013-01-01

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol−1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol−1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning. PMID:24320250

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

PubMed

Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H

2013-11-14

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol(-1)). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

NASA Astrophysics Data System (ADS)

Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

2013-11-01

The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB calculations for a given system, its dependence on the box size being analytical. The latter scheme also provides insight into the physical origin of the finite-size effects. These two schemes also encompass a correction for discrete solvent effects that persists even in the limit of infinite box sizes. Application of either scheme essentially eliminates the size dependence of the corrected charging free energies (maximal deviation of 1.5 kJ mol-1). Because it is simple to apply, the analytical correction scheme offers a general solution to the problem of finite-size effects in free-energy calculations involving charged solutes, as encountered in calculations concerning, e.g., protein-ligand binding, biomolecular association, residue mutation, pKa and redox potential estimation, substrate transformation, solvation, and solvent-solvent partitioning.

Recent Excitation, Charge Exchange, and Lifetime Results in Highly Charged Ions Relevant to Stellar, Interstellar, Solar and Comet Phenomena

NASA Technical Reports Server (NTRS)

Chutjian, A.; Hossain, S.; Mawhorter, R. J.; Smith, S. J.

2006-01-01

Recent JPL absolute excitation and charge exchange cross sections, and measurements of lifetimes of metastable levels in highly-charged ions (HCIs) are reported. These data provide benchmark comparisons to results of theoretical calculations. Theoretical approaches can then be used to calculate the vast array of data which cannot be measured due to experimental constraints. Applications to the X-ray emission from comets are given.

A new method to calculate the beam charge for an integrating current transformer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu Yuchi; Han Dan; Zhu Bin

2012-09-15

The integrating current transformer (ICT) is a magnetic sensor widely used to precisely measure the charge of an ultra-short-pulse charged particle beam generated by traditional accelerators and new laser-plasma particle accelerators. In this paper, we present a new method to calculate the beam charge in an ICT based on circuit analysis. The output transfer function shows an invariable signal profile for an ultra-short electron bunch, so the function can be used to evaluate the signal quality and calculate the beam charge through signal fitting. We obtain a set of parameters in the output function from a standard signal generated bymore » an ultra-short electron bunch (about 1 ps in duration) at a radio frequency linear electron accelerator at Tsinghua University. These parameters can be used to obtain the beam charge by signal fitting with excellent accuracy.« less

Electronegativity equalization method: parameterization and validation for organic molecules using the Merz-Kollman-Singh charge distribution scheme.

PubMed

Jirousková, Zuzana; Vareková, Radka Svobodová; Vanek, Jakub; Koca, Jaroslav

2009-05-01

The electronegativity equalization method (EEM) was developed by Mortier et al. as a semiempirical method based on the density-functional theory. After parameterization, in which EEM parameters A(i), B(i), and adjusting factor kappa are obtained, this approach can be used for calculation of average electronegativity and charge distribution in a molecule. The aim of this work is to perform the EEM parameterization using the Merz-Kollman-Singh (MK) charge distribution scheme obtained from B3LYP/6-31G* and HF/6-31G* calculations. To achieve this goal, we selected a set of 380 organic molecules from the Cambridge Structural Database (CSD) and used the methodology, which was recently successfully applied to EEM parameterization to calculate the HF/STO-3G Mulliken charges on large sets of molecules. In the case of B3LYP/6-31G* MK charges, we have improved the EEM parameters for already parameterized elements, specifically C, H, N, O, and F. Moreover, EEM parameters for S, Br, Cl, and Zn, which have not as yet been parameterized for this level of theory and basis set, we also developed. In the case of HF/6-31G* MK charges, we have developed the EEM parameters for C, H, N, O, S, Br, Cl, F, and Zn that have not been parameterized for this level of theory and basis set so far. The obtained EEM parameters were verified by a previously developed validation procedure and used for the charge calculation on a different set of 116 organic molecules from the CSD. The calculated EEM charges are in a very good agreement with the quantum mechanically obtained ab initio charges. 2008 Wiley Periodicals, Inc.

Accuracy of free energies of hydration using CM1 and CM3 atomic charges.

PubMed

Udier-Blagović, Marina; Morales De Tirado, Patricia; Pearlman, Shoshannah A; Jorgensen, William L

2004-08-01

Absolute free energies of hydration (DeltaGhyd) have been computed for 25 diverse organic molecules using partial atomic charges derived from AM1 and PM3 wave functions via the CM1 and CM3 procedures of Cramer, Truhlar, and coworkers. Comparisons are made with results using charges fit to the electrostatic potential surface (EPS) from ab initio 6-31G* wave functions and from the OPLS-AA force field. OPLS Lennard-Jones parameters for the organic molecules were used together with the TIP4P water model in Monte Carlo simulations with free energy perturbation theory. Absolute free energies of hydration were computed for OPLS united-atom and all-atom methane by annihilating the solutes in water and in the gas phase, and absolute DeltaGhyd values for all other molecules were computed via transformation to one of these references. Optimal charge scaling factors were determined by minimizing the unsigned average error between experimental and calculated hydration free energies. The PM3-based charge models do not lead to lower average errors than obtained with the EPS charges for the subset of 13 molecules in the original study. However, improvement is obtained by scaling the CM1A partial charges by 1.14 and the CM3A charges by 1.15, which leads to average errors of 1.0 and 1.1 kcal/mol for the full set of 25 molecules. The scaled CM1A charges also yield the best results for the hydration of amides including the E/Z free-energy difference for N-methylacetamide in water. Copyright 2004 Wiley Periodicals, Inc.

77 FR 60005 - Schedule of Charges Outside the United States

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-01

... Flight Standards Aviation Safety Inspectors outside the United States. The advisory circular has been... DEPARTMENT OF TRANSPORTATION Federal Aviation Administration [AC 187-1F] Schedule of Charges Outside the United States AGENCY: Federal Aviation Administration (FAA), DOT. [[Page 60006

The Relationship of Obesity to Increasing Health-Care Burden in the Setting of Orthopaedic Polytrauma.

PubMed

Licht, Heather; Murray, Mark; Vassaur, John; Jupiter, Daniel C; Regner, Justin L; Chaput, Christopher D

2015-11-18

With the rise of obesity in the American population, there has been a proportionate increase of obesity in the trauma population. The purpose of this study was to use a computed tomography-based measurement of adiposity to determine if obesity is associated with an increased burden to the health-care system in patients with orthopaedic polytrauma. A prospective comprehensive trauma database at a level-I trauma center was utilized to identify 301 patients with polytrauma who had orthopaedic injuries and intensive care unit admission from 2006 to 2011. Routine thoracoabdominal computed tomographic scans allowed for measurement of the truncal adiposity volume. The truncal three-dimensional reconstruction body mass index was calculated from the computed tomography-based volumes based on a previously validated algorithm. A truncal three-dimensional reconstruction body mass index of <30 kg/m(2) denoted non-obese patients and ≥ 30 kg/m(2) denoted obese patients. The need for orthopaedic surgical procedure, in-hospital mortality, length of stay, hospital charges, and discharge disposition were compared between the two groups. Of the 301 patients, 21.6% were classified as obese (truncal three-dimensional reconstruction body mass index of ≥ 30 kg/m(2)). Higher truncal three-dimensional reconstruction body mass index was associated with longer hospital length of stay (p = 0.02), more days spent in the intensive care unit (p = 0.03), more frequent discharge to a long-term care facility (p < 0.0002), higher rate of orthopaedic surgical intervention (p < 0.01), and increased total hospital charges (p < 0.001). Computed tomographic scans, routinely obtained at the time of admission, can be utilized to calculate truncal adiposity and to investigate the impact of obesity on patients with polytrauma. Obese patients were found to have higher total hospital charges, longer hospital stays, discharge to a continuing-care facility, and a higher rate of orthopaedic surgical intervention. Copyright © 2015 by The Journal of Bone and Joint Surgery, Incorporated.

Stability of the Helium-Antiproton System

NASA Technical Reports Server (NTRS)

Drachman, Richard J.

2006-01-01

In the course of their Born-Oppenheimer calculations of this system Todd and Armour noted that the lowest-lying state closely resembles the hydrogen negative ion, since the antiproton lies very close to the helium nucleus and shields one unit of nuclear charge. In the present paper this observation will be taken seriously to produce a variationally correct estimate of the total energy of this system, along with a similar estimate of the energy of the once-ionized system. The nonadiabatic effect of exactly treating the reduced masses improves the results.

47 CFR 1.1940 - Assessment.

Code of Federal Regulations, 2010 CFR

2010-10-01

... charge interest, penalties, and administrative costs on debts owed to the United States pursuant to 31 U... parties' agreement to waive notice. (b) The Commission shall charge interest on debts owed the United... interest charged shall be the rate established annually by the Treasury in accordance with 31 U.S.C. 3717...

Effect of π-bridge units on properties of A-π-D-π-A-type nonfullerene acceptors for organic solar cells.

PubMed

Wang, Yan-Ling; Li, Quan-Song; Li, Ze-Sheng

2018-05-15

Acceptor-π-donor-π-acceptor (A-π-D-π-A)-types of small molecules are very promising nonfullerene acceptors to overcome the drawbacks of fullerene derivatives such as the weak absorption ability and electronic adjustability. However, only few attempts have been made to develop π-bridge units to construct highly efficient acceptors in OSCs. Herein, taking the reported acceptor P1 as a reference, five small-structured acceptors (P2, P3, P4, P5, and P6) have been designed via the replacement of the π-bridge unit. A combination of quantum chemistry and Marcus theory approaches is employed to investigate the effect of different π-bridge units on the optical, electronic, and charge transport properties of P1-P6. The calculation results show that the designed molecules P2 and P5 can become potential acceptor replacements of P1 due to their red-shifted absorption bands, appropriate energy levels, low exciton binding energy, and high electron affinity and electron mobility. Additionally, compared with P3HT/P1, P3HT/P2 and P3HT/P5 exhibit stronger and wider absorption peaks, larger electron transfer distances (DCT), greater transferred charge amounts (Δq), and smaller overlaps (Λ), which shows that P2 and P5 have more significant electron transfer characteristics and favorable exciton dissociation capabilities for enhancing the short-circuit current density (JSC) and thus, they are potential acceptors in OSCs.

42 CFR 405.378 - Interest charges on overpayment and underpayments to providers, suppliers, and other entities.

Code of Federal Regulations, 2010 CFR

2010-10-01

...) Interest will be calculated on a simple rather than a compound basis. (iii) Interest will be calculated in... 42 Public Health 2 2010-10-01 2010-10-01 false Interest charges on overpayment and underpayments... Compromise of Overpayments § 405.378 Interest charges on overpayment and underpayments to providers...

Automated potentiometric titrations in KCl/water-saturated octanol: method for quantifying factors influencing ion-pair partitioning.

PubMed

Scherrer, Robert A; Donovan, Stephen F

2009-04-01

The knowledge base of factors influencing ion pair partitioning is very sparse, primarily because of the difficulty in determining accurate log P(I) values of desirable low molecular weight (MW) reference compounds. We have developed a potentiometric titration procedure in KCl/water-saturated octanol that provides a link to log P(I) through the thermodynamic cycle of ionization and partitioning. These titrations have the advantage of being independent of the magnitude of log P, while maintaining a reproducibility of a few hundredths of a log P in the calculated difference between log P neutral and log P ion pair (diff (log P(N - I))). Simple model compounds can be used. The titration procedure is described in detail, along with a program for calculating pK(a)'' values incorporating the ionization of water in octanol. Hydrogen bonding and steric factors have a greater influence on ion pairs than they do on neutral species, yet these factors are missing from current programs used to calculate log P(I) and log D. In contrast to the common assumption that diff (log P(N - I)) is the same for all amines, they can actually vary more than 3 log units, as in our examples. A major factor affecting log P(I) is the ability of water and the counterion to approach the charge center. Bulky substituents near the charge center have a negative influence on log P(I). On the other hand, hydrogen bonding groups near the charge center have the opposite effect by lowering the free energy of the ion pair. The use of this titration method to determine substituent ion pair stabilization values (IPS) should bring about more accurate log D calculations and encourage species-specific QSAR involving log D(N) and log D(I). This work also brings attention to the fascinating world of nature's highly stabilized ion pairs.

Automated Potentiometric Titrations in KCl/Water-Saturated Octanol: Method for Quantifying Factors Influencing Ion-Pair Partitioning

PubMed Central

2009-01-01

The knowledge base of factors influencing ion pair partitioning is very sparse, primarily because of the difficulty in determining accurate log PI values of desirable low molecular weight (MW) reference compounds. We have developed a potentiometric titration procedure in KCl/water-saturated octanol that provides a link to log PI through the thermodynamic cycle of ionization and partitioning. These titrations have the advantage of being independent of the magnitude of log P, while maintaining a reproducibility of a few hundredths of a log P in the calculated difference between log P neutral and log P ion pair (diff (log PN − I)). Simple model compounds can be used. The titration procedure is described in detail, along with a program for calculating pKa′′ values incorporating the ionization of water in octanol. Hydrogen bonding and steric factors have a greater influence on ion pairs than they do on neutral species, yet these factors are missing from current programs used to calculate log PI and log D. In contrast to the common assumption that diff (log PN − I) is the same for all amines, they can actually vary more than 3 log units, as in our examples. A major factor affecting log PI is the ability of water and the counterion to approach the charge center. Bulky substituents near the charge center have a negative influence on log PI. On the other hand, hydrogen bonding groups near the charge center have the opposite effect by lowering the free energy of the ion pair. The use of this titration method to determine substituent ion pair stabilization values (IPS) should bring about more accurate log D calculations and encourage species-specific QSAR involving log DN and log DI. This work also brings attention to the fascinating world of nature’s highly stabilized ion pairs. PMID:19265385

Calculations of heavy ion charge state distributions for nonequilibrium conditions

NASA Technical Reports Server (NTRS)

Luhn, A.; Hovestadt, D.

1985-01-01

Numerical calculations of the charge state distributions of test ions in a hot plasma under nonequilibrium conditions are presented. The mean ionic charges of heavy ions for finite residence times in an instantaneously heated plasma and for a non-Maxwellian electron distribution function are derived. The results are compared with measurements of the charge states of solar energetic particles, and it is found that neither of the two simple cases considered can explain the observations.

78 FR 61446 - Schedule of Charges Outside the United States

Federal Register 2010, 2011, 2012, 2013, 2014

2013-10-03

... Aviation Safety Inspectors outside the United States. The advisory circular has been updated in accordance... DEPARTMENT OF TRANSPORTATION Federal Aviation Administration [AC 187-1G] Schedule of Charges Outside the United States AGENCY: Federal Aviation Administration (FAA), DOT. ACTION: Notice of...

75 FR 65401 - Schedule of Charges Outside the United States

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-22

... Aviation Safety Inspectors outside the United States. The advisory circular has been updated in accordance... DEPARTMENT OF TRANSPORTATION Federal Aviation Administration [AC 187-1D] Schedule of Charges Outside the United States AGENCY: Federal Aviation Administration (FAA), DOT. ACTION: Notice of...

Experimental validation of calculated atomic charges in ionic liquids

NASA Astrophysics Data System (ADS)

Fogarty, Richard M.; Matthews, Richard P.; Ashworth, Claire R.; Brandt-Talbot, Agnieszka; Palgrave, Robert G.; Bourne, Richard A.; Vander Hoogerstraete, Tom; Hunt, Patricia A.; Lovelock, Kevin R. J.

2018-05-01

A combination of X-ray photoelectron spectroscopy and near edge X-ray absorption fine structure spectroscopy has been used to provide an experimental measure of nitrogen atomic charges in nine ionic liquids (ILs). These experimental results are used to validate charges calculated with three computational methods: charges from electrostatic potentials using a grid-based method (ChelpG), natural bond orbital population analysis, and the atoms in molecules approach. By combining these results with those from a previous study on sulfur, we find that ChelpG charges provide the best description of the charge distribution in ILs. However, we find that ChelpG charges can lead to significant conformational dependence and therefore advise that small differences in ChelpG charges (<0.3 e) should be interpreted with care. We use these validated charges to provide physical insight into nitrogen atomic charges for the ILs probed.

Site energies and charge transfer rates near pentacene grain boundaries from first-principles calculations

NASA Astrophysics Data System (ADS)

Kobayashi, Hajime; Tokita, Yuichi

2015-03-01

Charge transfer rates near pentacene grain boundaries are derived by calculating the site energies and transfer integrals of 37 pentacene molecules using first-principles calculations. The site energies decrease considerably near the grain boundaries, and electron traps of up to 300 meV and hole barriers of up to 400 meV are generated. The charge transfer rates across the grain boundaries are found to be reduced by three to five orders of magnitude with a grain boundary gap of 4 Å because of the reduction in the transfer integrals. The electron traps and hole barriers also reduce the electron and hole transfer rates by factors of up to 10 and 50, respectively. It is essential to take the site energies into consideration to determine charge transport near the grain boundaries. We show that the complex site energy distributions near the grain boundaries can be represented by an equivalent site energy difference, which is a constant for any charge transfer pass. When equivalent site energy differences are obtained for various grain boundary structures by first-principles calculations, the effects of the grain boundaries on the charge transfer rates are introduced exactly into charge transport simulations, such as the kinetic Monte Carlo method.

The Calculation of the Electrostatic Potential of Infinite Charge Distributions

ERIC Educational Resources Information Center

Redzic, Dragan V.

2012-01-01

We discuss some interesting aspects in the calculation of the electrostatic potential of charge distributions extending to infinity. The presentation is suitable for the advanced undergraduate level. (Contains 3 footnotes.)

Exploring Chemical Space with the Alchemical Derivatives.

PubMed

Balawender, Robert; Welearegay, Meressa A; Lesiuk, Michał; De Proft, Frank; Geerlings, Paul

2013-12-10

In this paper, we verify the usefulness of the alchemical derivatives in the prediction of chemical properties. We concentrate on the stability of the transmutation products, where the term "transmutation" means the change of the nuclear charge at an atomic site at constant number of electrons. As illustrative transmutations showing the potential of the method in exploring chemical space, we present some examples of increasing complexity starting with the deprotonation, continuing with the transmutation of the nitrogen molecule, and ending with the substitution of isoelectronic B-N units for C-C units and N units for C-H units in carbocyclic systems. The basis set influence on the qualitative and quantitative accuracies of the alchemical predictions was investigated. The alchemical deprotonation energy (from the second order Taylor expansion) correlates well with the vertical deprotonation energy and can be used as a preliminary indicator for the experimental deprotonation energy. The results of calculations for the BN derivatives of benzene and pyrene show that this method has great potential for efficient and accurate scanning of chemical space.

46 CFR 109.107 - Designation of master or person in charge.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 4 2010-10-01 2010-10-01 false Designation of master or person in charge. 109.107 Section 109.107 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.107 Designation of master or person in charge. The owner of a unit...

46 CFR 109.107 - Designation of master or person in charge.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 4 2012-10-01 2012-10-01 false Designation of master or person in charge. 109.107 Section 109.107 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.107 Designation of master or person in charge. The owner of a unit...

46 CFR 109.107 - Designation of master or person in charge.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 4 2013-10-01 2013-10-01 false Designation of master or person in charge. 109.107 Section 109.107 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.107 Designation of master or person in charge. The owner of a unit...

46 CFR 109.107 - Designation of master or person in charge.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 4 2011-10-01 2011-10-01 false Designation of master or person in charge. 109.107 Section 109.107 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.107 Designation of master or person in charge. The owner of a unit...

46 CFR 109.107 - Designation of master or person in charge.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 4 2014-10-01 2014-10-01 false Designation of master or person in charge. 109.107 Section 109.107 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.107 Designation of master or person in charge. The owner of a unit...

Study of Proton cutoffs during geomagnetically disturbed times

NASA Astrophysics Data System (ADS)

Kanekal, S. G.; Looper, M. D.; Baker, D. N.; Blake, J. B.

2005-12-01

It is currently believed that solar energetic particles (SEP) may be accelerated at solar flares and/or at interplanetary shocks driven by coronal mass ejections (CMEs). CMEs also cause intense geomagnetic storms during which the geomagnetic field can be highly distorted.SEP fluxes penetrate the terrestrial magnetosphere and reach specific regions depending upon the geomagnetic field configuration. The cutoff latitude is a well defined latitude below which a charged particle of a given rigidity (momentum per unit charge) arriving from a given direction cannot penetrate. SEP cutoff location can therefore be potentially useful in determining the geomagnetic field configuration. This paper reports on the measurements of solar energetic proton cutoffs made by two satellites, SAMPEX and Polar during geomagnetically disturbed times. We study select SEP events and compare our measurements with cutoffs calculated by a charged particle tracing code which utilizes several currently used models of the geomagnetic field. The measured SEP proton cutoffs cover a wide range of rigidities and are obtained at high-altitudes by the HIST detector onboard Polar and at low-altitudes by the PET detctor onboard SAMPEX.

Self-Consistent Charge Density Functional Tight-Binding Study of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor.

PubMed

Marutaphan, Ampaiwan; Seekaew, Yotsarayuth; Wongchoosuk, Chatchawal

2017-12-01

Geometric and electronic properties of 3,4-ethylenedioxythiophene (EDOT), styrene sulfonate (SS), and EDOT: SS oligomers up to 10 repeating units were studied by the self-consistent charge density functional tight-binding (SCC-DFTB) method. An application of PEDOT:PSS for ammonia (NH 3 ) detection was highlighted and investigated both experimentally and theoretically. The results showed an important role of H-bonds in EDOT:SS oligomers complex conformation. Electrical conductivity of EDOT increased with increasing oligomers and doping SS due to enhancement of π conjugation. Printed PEDOT:PSS gas sensor exhibited relatively high response and selectivity to NH 3 . The SCC-DFTB calculation suggested domination of direct charge transfer process in changing of PEDOT:PSS conductivity upon NH 3 exposure at room temperature. The NH 3 molecules preferred to bind with PEDOT:PSS via physisorption. The most favorable adsorption site for PEDOT:PSS-NH 3 interaction was found to be at the nitrogen atom of NH 3 and hydrogen atoms of SS with an average optimal binding distance of 2.00 Å.

Fluctuations and correlations of conserved charges in QCD at finite temperature with effective models

NASA Astrophysics Data System (ADS)

Fu, Wei-Jie; Liu, Yu-Xin; Wu, Yue-Liang

2010-01-01

We study fluctuations of conserved charges including baryon number, electric charge, and strangeness as well as the correlations among these conserved charges in the 2+1 flavor Polyakov-Nambu-Jona-Lasinio model at finite temperature. The calculated results are compared with those obtained from recent lattice calculations performed with an improved staggered fermion action at two values of the lattice cutoff with almost physical up and down quark masses and a physical value for the strange quark mass. We find that our calculated results are well consistent with those obtained in lattice calculations except for some quantitative differences for fluctuations related with strange quarks. Our calculations indicate that there is a pronounced cusp in the ratio of the quartic to quadratic fluctuations of baryon number, i.e. χ4B/χ2B, at the critical temperature during the phase transition, which confirms that χ4B/χ2B is a useful probe of the deconfinement and chiral phase transition.

Room-temperature current blockade in atomically defined single-cluster junctions

NASA Astrophysics Data System (ADS)

Lovat, Giacomo; Choi, Bonnie; Paley, Daniel W.; Steigerwald, Michael L.; Venkataraman, Latha; Roy, Xavier

2017-11-01

Fabricating nanoscopic devices capable of manipulating and processing single units of charge is an essential step towards creating functional devices where quantum effects dominate transport characteristics. The archetypal single-electron transistor comprises a small conducting or semiconducting island separated from two metallic reservoirs by insulating barriers. By enabling the transfer of a well-defined number of charge carriers between the island and the reservoirs, such a device may enable discrete single-electron operations. Here, we describe a single-molecule junction comprising a redox-active, atomically precise cobalt chalcogenide cluster wired between two nanoscopic electrodes. We observe current blockade at room temperature in thousands of single-cluster junctions. Below a threshold voltage, charge transfer across the junction is suppressed. The device is turned on when the temporary occupation of the core states by a transiting carrier is energetically enabled, resulting in a sequential tunnelling process and an increase in current by a factor of ∼600. We perform in situ and ex situ cyclic voltammetry as well as density functional theory calculations to unveil a two-step process mediated by an orbital localized on the core of the cluster in which charge carriers reside before tunnelling to the collector reservoir. As the bias window of the junction is opened wide enough to include one of the cluster frontier orbitals, the current blockade is lifted and charge carriers can tunnel sequentially across the junction.

Measuring the charge density of a tapered optical fiber using trapped microparticles.

PubMed

Kamitani, Kazuhiko; Muranaka, Takuya; Takashima, Hideaki; Fujiwara, Masazumi; Tanaka, Utako; Takeuchi, Shigeki; Urabe, Shinji

2016-03-07

We report the measurements of charge density of tapered optical fibers using charged particles confined in a linear Paul trap at ambient pressure. A tapered optical fiber is placed across the trap axis at a right angle, and polystyrene microparticles are trapped along the trap axis. The distance between the equilibrium position of a positively charged particle and the tapered fiber is used to estimate the amount of charge per unit length of the fiber without knowing the amount of charge of the trapped particle. The charge per unit length of a tapered fiber with a diameter of 1.6 μm was measured to be 2-1+3×10 -11 C/m.

Charge transfer fluorescence and 34 nm exciton diffusion length in polymers with electron acceptor end traps

DOE PAGES

Zaikowski, Lori; Mauro, Gina; Bird, Matthew; ...

2014-12-22

Photoexcitation of conjugated poly-2,7-(9,9-dihexylfluorene) polyfluorenes with naphthylimide (NI) and anthraquinone (AQ) electron-acceptor end traps produces excitons that form charge transfer states at the end traps. Intramolecular singlet exciton transport to end traps was examined by steady state fluorescence for polyfluorenes of 17 to 127 repeat units in chloroform, dimethylformamide (DMF), tetrahydrofuran (THF), and p-xylene. End traps capture excitons and form charge transfer (CT) states at all polymer lengths and in all solvents. The CT nature of the end-trapped states is confirmed by their fluorescence spectra, solvent and trap group dependence and DFT descriptions. Quantum yields of CT fluorescence are asmore » large as 46%. This strong CT emission is understood in terms of intensity borrowing. Energies of the CT states from onsets of the fluorescence spectra give the depths of the traps which vary with solvent polarity. For NI end traps the trap depths are 0.06 (p-xylene), 0.13 (THF) and 0.19 eV (CHCl 3). For AQ, CT fluorescence could be observed only in p-xylene where the trap depth is 0.27 eV. Quantum yields, emission energies, charge transfer energies, solvent reorganization and vibrational energies were calculated. Fluorescence measurements on chains >100 repeat units indicate that end traps capture ~50% of the excitons, and that the exciton diffusion length L D =34 nm, which is much larger than diffusion lengths reported in polymer films or than previously known for diffusion along isolated chains. As a result, the efficiency of exciton capture depends on chain length, but not on trap depth, solvent polarity or which trap group is present.« less

Donor-acceptor-donor thienyl/bithienyl-benzothiadiazole/quinoxaline model oligomers: experimental and theoretical studies.

PubMed

Pina, João; de Melo, J Seixas; Breusov, D; Scherf, Ullrich

2013-09-28

A comprehensive spectral and photophysical investigation of four donor-acceptor-donor (DAD) oligomers consisting of electron-deficient 2,1,3-benzothiadiazole or quinoxaline moieties linked to electron-rich thienyl or bithienyl units has been undertaken. Additionally, a bis(dithienyl) substituted naphthalene was also investigated. The D-A-D nature of these oligomers resulted in the presence of an intramolecular charge transfer (ICT) state, which was further substantiated by solvatochromism studies (analysis with the Lippert-Mataga formalism). Hereby, significant differences have been obtained for the fluorescence quantum yields of the oligomers in the non-polar solvent methylcyclohexane vs. the polar ethanol. The study was further complemented with the determination of the optimized ground-state molecular geometries for the oligomers together with the prediction of the lowest vertical one-electron excitation energy and the relevant molecular orbital contours using DFT calculations. The electronic transitions show a clear HOMO to LUMO charge-transfer character. In contrast to the thiophene oligomers (the oligothiophenes with n = 1-7), where the intersystem crossing (ISC) yield decreases with n, the studied DAD oligomers were found to show an increase in the ISC efficiency with the number of (donor) thienyl units.

Structure, bonding nature, and binding energy of alkanethiolate on As-rich GaAs (001) surface: a density functional theory study.

PubMed

Voznyy, Oleksandr; Dubowski, Jan J

2006-11-30

Chemisorption of alkanethiols on As-rich GaAs (001) surface under a low coverage condition was studied using first principles density functional calculations in a periodic supercell approach. The thiolate adsorption site, tilt angle and its direction are dictated by the high directionality of As dangling bond and sulfur 3p orbital participating in bonding and steric repulsion of the first three CH2 units from the surface. Small charge transfer between thiolate and surface, strong dependence of total energy on tilt angle, and a relatively short length of 2.28 A of the S-As bond indicate the highly covalent nature of the bonding. Calculated binding energy of 2.1 eV is consistent with the available experimental data.

Toward the accurate first-principles prediction of ionization equilibria in proteins.

PubMed

Khandogin, Jana; Brooks, Charles L

2006-08-08

The calculation of pK(a) values for ionizable sites in proteins has been traditionally based on numerical solutions of the Poisson-Boltzmann equation carried out using a high-resolution protein structure. In this paper, we present a method based on continuous constant pH molecular dynamics (CPHMD) simulations, which allows the first-principles description of protein ionization equilibria. Our method utilizes an improved generalized Born implicit solvent model with an approximate Debye-Hückel screening function to account for salt effects and the replica-exchange (REX) protocol for enhanced conformational and protonation state sampling. The accuracy and robustness of the present method are demonstrated by 1 ns REX-CPHMD titration simulations of 10 proteins, which exhibit anomalously large pK(a) shifts for the carboxylate and histidine side chains. The experimental pK(a) values of these proteins are reliably reproduced with a root-mean-square error ranging from 0.6 unit for proteins containing few buried ionizable side chains to 1.0 unit or slightly higher for proteins containing ionizable side chains deeply buried in the core and experiencing strong charge-charge interactions. This unprecedented level of agreement with experimental benchmarks for the de novo calculation of pK(a) values suggests that the CPHMD method is maturing into a practical tool for the quantitative prediction of protein ionization equilibria, and this, in turn, opens a door to atomistic simulations of a wide variety of pH-coupled conformational phenomena in biological macromolecules such as protein folding or misfolding, aggregation, ligand binding, membrane interaction, and catalysis.

Conserved charge fluctuations at vanishing and non-vanishing chemical potential

NASA Astrophysics Data System (ADS)

Karsch, Frithjof

2017-11-01

Up to 6th order cumulants of fluctuations of net baryon-number, net electric charge and net strangeness as well as correlations among these conserved charge fluctuations are now being calculated in lattice QCD. These cumulants provide a wealth of information on the properties of strong-interaction matter in the transition region from the low temperature hadronic phase to the quark-gluon plasma phase. They can be used to quantify deviations from hadron resonance gas (HRG) model calculations which frequently are used to determine thermal conditions realized in heavy ion collision experiments. Already some second order cumulants like the correlations between net baryon-number and net strangeness or net electric charge differ significantly at temperatures above 155 MeV in QCD and HRG model calculations. We show that these differences increase at non-zero baryon chemical potential constraining the applicability range of HRG model calculations to even smaller values of the temperature.

Electronic Reconstruction at the Isopolar LaTiO3/LaFeO3 Interface: An X-Ray Photoemission and Density-Functional Theory Study

NASA Astrophysics Data System (ADS)

Kleibeuker, J. E.; Zhong, Z.; Nishikawa, H.; Gabel, J.; Müller, A.; Pfaff, F.; Sing, M.; Held, K.; Claessen, R.; Koster, G.; Rijnders, G.

2014-12-01

We report the formation of a nonmagnetic band insulator at the isopolar interface between the antiferromagnetic Mott-Hubbard insulator LaTiO3 and the antiferromagnetic charge transfer insulator LaFeO3. By density-functional theory calculations, we find that the formation of this interface state is driven by the combination of O band alignment and crystal field splitting energy of the t2 g and eg bands. As a result of these two driving forces, the Fe 3 d bands rearrange and electrons are transferred from Ti to Fe. This picture is supported by x-ray photoelectron spectroscopy, which confirms the rearrangement of the Fe 3 d bands and reveals an unprecedented charge transfer up to 1.2 ±0.2 e-/interface unit cell in our LaTiO3/LaFeO3 heterostructures.

Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer

NASA Astrophysics Data System (ADS)

Huang, Chengxi; Du, Yongping; Wu, Haiping; Xiang, Hongjun; Deng, Kaiming; Kan, Erjun

2018-04-01

The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multistate data storage. Although multiferroics have been broadly studied for decades, ferromagnetic ferroelectricity is rarely explored, especially in two-dimensional (2D) systems. Here we report the discovery of 2D ferromagnetic ferroelectricity in layered transition-metal halide systems. On the basis of first-principles calculations, we reveal that a charged CrBr3 monolayer exhibits in-plane multiferroicity, which is ensured by the combination of orbital and charge ordering as realized by the asymmetric Jahn-Teller distortions of octahedral Cr - Br6 units. As an example, we further show that (CrBr3)2Li is a ferromagnetic ferroelectric multiferroic. The explored phenomena and mechanism of multiferroics in this 2D system not only are useful for fundamental research in multiferroics but also enable a wide range of applications in nanodevices.

Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer.

PubMed

Huang, Chengxi; Du, Yongping; Wu, Haiping; Xiang, Hongjun; Deng, Kaiming; Kan, Erjun

2018-04-06

The realization of multiferroics in nanostructures, combined with a large electric dipole and ferromagnetic ordering, could lead to new applications, such as high-density multistate data storage. Although multiferroics have been broadly studied for decades, ferromagnetic ferroelectricity is rarely explored, especially in two-dimensional (2D) systems. Here we report the discovery of 2D ferromagnetic ferroelectricity in layered transition-metal halide systems. On the basis of first-principles calculations, we reveal that a charged CrBr_{3} monolayer exhibits in-plane multiferroicity, which is ensured by the combination of orbital and charge ordering as realized by the asymmetric Jahn-Teller distortions of octahedral Cr─Br_{6} units. As an example, we further show that (CrBr_{3})_{2}Li is a ferromagnetic ferroelectric multiferroic. The explored phenomena and mechanism of multiferroics in this 2D system not only are useful for fundamental research in multiferroics but also enable a wide range of applications in nanodevices.

Impact of the interaction with the positive charge in adsorption of benzene and other organic compounds from aqueous solutions on carbons

NASA Astrophysics Data System (ADS)

Terzyk, Artur P.; Ćwiertnia, Magdalena S.; Wiśniewski, Marek; Gauden, Piotr A.; Rychlicki, Gerhard; Szymański, Grzegorz S.

2007-02-01

We present the results of benzene adsorption at the acidic pH level determined on the series of chemically modified activated carbons and at three temperatures. The influence of carbon surface chemical composition on benzene adsorption is discussed. It is shown that the decrease in the pH level from 7 up to 1.5 increases benzene adsorption and the only exception is carbon modified with gaseous ammonia. Basing on the results of current work and those published previously (for phenol, paracetamol, acetanilide and aniline) and using the results of quantum chemistry calculations (DFT, Gaussian 98) we show, that the value of the energy of interaction with unit positive charge is crucial during the analysis of the influence of pH level on adsorption. Obtained results allow to predict the changes in adsorption of aromatics on carbons with the decrease in the pH level.

Molecular Structures and Momentum Transfer Cross Sections: The Influence of the Analyte Charge Distribution.

PubMed

Young, Meggie N; Bleiholder, Christian

2017-04-01

Structure elucidation by ion mobility spectrometry-mass spectrometry methods is based on the comparison of an experimentally measured momentum transfer cross-section to cross-sections calculated for model structures. Thus, it is imperative that the calculated cross-section must be accurate. However, it is not fully understood how important it is to accurately model the charge distribution of an analyte ion when calculating momentum transfer cross-sections. Here, we calculate and compare momentum transfer cross-sections for carbon clusters that differ in mass, charge state, and mode of charge distribution, and vary temperature and polarizability of the buffer gas. Our data indicate that the detailed distribution of the ion charge density is intimately linked to the contribution of glancing collisions to the momentum transfer cross-section. The data suggest that analyte ions with molecular mass ~3 kDa or momentum transfer cross-section 400-500 Å 2 would be significantly influenced by the charge distribution in nitrogen buffer gas. Our data further suggest that accurate structure elucidation on the basis of IMS-MS data measured in nitrogen buffer gas must account for the molecular charge distribution even for systems as large as C 960 (~12 kDa) when localized charges are present and/or measurements are conducted under cryogenic temperatures. Finally, our data underscore that accurate structure elucidation is unlikely if ion mobility data recorded in one buffer gas is converted into other buffer gases when electronic properties of the buffer gases differ. Graphical Abstract ᅟ.

75 FR 62184 - Notification of United States Mint Silver Eagle Bullion Coin Premium Increase

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-07

... Bullion Coin Premium Increase ACTION: Notification of United States Mint Silver Eagle Bullion Coin Premium Increase. SUMMARY: The United States Mint is increasing the premium charged to Authorized Purchasers for... will increase the premium charged to Authorized Purchasers for American Eagle Silver Bullion Coins...

Unit Charge, First Trial Materials, Inspection Set.

ERIC Educational Resources Information Center

Australian Science Education Project, Toorak, Victoria.

The first trial edition of the Australian Science Education Project unit introducing the concepts of electrical charge consists of a student workbook, question booklet and a response sheet, and a booklet containing answers to the questions in the workbook and question booklet. The teacher's guide outlines the unit, lists suggested teaching…

Rebounding of a shaped-charge jet

NASA Astrophysics Data System (ADS)

Proskuryakov, E. V.; Sorokin, M. V.; Fomin, V. M.

2007-09-01

The phenomenon of rebounding of a shaped-charge jet from the armour surface with small angles between the jet axis and the target surface is considered. Rebounding angles as a function of jet velocity are obtained in experiments for a copper shaped-charge jet. An engineering calculation technique is developed. The results calculated with the use of this technique are in reasonable agreement with experimental data.

Isotope shift constant and nuclear charge model

NASA Astrophysics Data System (ADS)

Fang, Z.; Redi, O.; Stroke, H. H.

1992-04-01

We use the method of Zimmermann [Z. Phys. A 321 (1985) 23-30], which he used to calculate the isotope shift constant for a uniform nuclear charge distribution, to obtain it for a diffuse nuclear charge model. The two models give results that differ slightly on the level of precision of current experiments. The same parameters are used to calculate the model sensitivity of the contributions to the isotope shifts of higher moments of the nuclear charge distribution as formulated by Seltzer [Phys. Rev. 188 (1969) 1916-1919]. These are found to be essentially model independent. Tables are given of the numerical calculations. Nous employons la méthode de Zimmermann [Z. Phys. A 321 (1985) 23-30], qu'il avait utilisé dans un calcul de la constante du déplacement isotopique pour une distribution de charge uniforme, pour l'obtenir avec un modèle de charge nucléaire avec forme quasi-trapézoïdale. Les deux modèles donnent des résultats dont la difference excède de peu la précision des mesures actuelles. Les mêmes paramètres sont utilisés pour comparer la dépendance aux deux modèles de la contribution au déplacement isotopique des moments plus élevés de la distribution de la charge nucléaire dans la formulation de Seltzer [Phys. Rev. 188 (1969) 1916-1919]. On trouve que ces contributions sont essentiellement indépendantes du modèle. Des tables de calculs numériques sont présentées.

Air Blasts from Cased and Uncased Explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Glenn, L. A.

2016-04-12

The problem of a spherical blast in air is solved using the STUN code. For bare charges, the calculations are shown to be in excellent agreement with previous published results. It is demonstrated that, for an unconfined (uncased) chemical explosive, both range and time to effect scale inversely as the cube root of the yield and directly as the cube root of the ambient air density. It is shown that the peak overpressure decays to roughly 1/10 of ambient pressure in a scaled range of roughly 10 m/kg 1/3 at sea level. At a height of 30 km, where themore » ambient density is a factor of 64 less, the range to the same decay increases to 40 m/kg 1/3 . As a direct result of the scaling a single calculation suffices for all charge sizes and altitudes. Although the close-in results are sensitive to the nature of the explosive source and the equation of state of the air, this sensitivity is shown to virtually disappear at scaled ranges > 0.5 m/kg 1/3 . For cased explosives the case thickness introduces an additional scale factor. Moreover, when the blast wave arrives at the inner case radius the case begins to expand. Fracture occurs when a critical value of the resulting hoop strain is reached, causing the case to shatter into fragments. A model is proposed to describe the size distribution of the fragments and their subsequent motion via drag interaction with the explosion products and ambient air. It is shown that a significant fraction of the charge energy is initially transmitted to the case fragments in the form of kinetic energy; for example, a 1 kg spherical charge with a 5 mm thick steel case has almost 29% of the total charge energy as initial kinetic energy of case fragments. This percentage increases with increasing case thickness and decreases with increasing charge size. The peak overpressure at a given range is 70-85% for cased explosives as compared with uncased and the peak impulse per unit area is 90-95%. The peak overpressure and impulse also decrease rapidly with altitude. The effect of the fragments is to increase lethality. Whereas at a scaled range of 10 m/kg 1/3 , the peak overpressure is an order of magnitude less than the ambient pressure, the number of fragments per unit area is close to 1 m -2 /kg 1/3 , independent of case thickness or altitude. For sufficient ratio of case-to- explosive mass, the number of fragments scales with the cube root of the yield and is independent of case thickness.« less

Optical measurements for interfacial conduction and breakdown

NASA Astrophysics Data System (ADS)

Hebner, R. E., Jr.; Kelley, E. F.; Hagler, J. N.

1983-01-01

Measurements and calculations contributing to the understanding of space and surface charges in practical insulation systems are given. Calculations are presented which indicate the size of charge densities necessary to appreciably modify the electric field from what would be calculated from geometrical considerations alone. Experimental data is also presented which locates the breakdown in an electrode system with a paper sample bridging the gap between the electrodes. It is found that with careful handling, the breakdown does not necessarily occur along the interface even if heavily contaminated oil is used. The effects of space charge in the bulk liquid are electro-optically examined in nitrobenzene and transformer oil. Several levels of contamination in transformer oil are investigated. Whereas much space charge can be observed in nitrobenzene, very little space charge, if any, can be observed in the transformer oil samples even at temperatures near 100 degrees C.

Implementation of the reduced charge state method of calculating impurity transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Crume, E.C. Jr.; Arnurius, D.E.

1982-07-01

A recent review article by Hirshman and Sigmar includes expressions needed to calculate the parallel friction coefficients, the essential ingredients of the plateau-Pfirsch-Schluter transport coefficients, using the method of reduced charge states. These expressions have been collected and an expanded notation introduced in some cases to facilitate differentiation between reduced charge state and full charge state quantities. A form of the Coulomb logarithm relevant to the method of reduced charge states is introduced. This method of calculating the f/sub ij//sup ab/ has been implemented in the impurity transport simulation code IMPTAR and has resulted in an overall reduction in computationmore » time of approximately 25% for a typical simulation of impurity transport in the Impurity Study Experiment (ISX-B). Results obtained using this treatment are almost identical to those obtained using an earlier approximate theory of Hirshman.« less

Alchemical prediction of hydration free energies for SAMPL

PubMed Central

Mobley, David L.; Liu, Shaui; Cerutti, David S.; Swope, William C.; Rice, Julia E.

2013-01-01

Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenge. Our calculations are largely based on the Generalized Amber Force Field (GAFF) with several different charge models, and we achieved RMS errors in the 1.4-2.2 kcal/mol range depending on charge model, marginally higher than what we typically observed in previous studies1-5. The test set consists of ethane, biphenyl, and a dibenzyl dioxin, as well as a series of chlorinated derivatives of each. We found that, for this set, using high-quality partial charges from MP2/cc-PVTZ SCRF RESP fits provided marginally improved agreement with experiment over using AM1-BCC partial charges as we have more typically done, in keeping with our recent findings5. Switching to OPLS Lennard-Jones parameters with AM1-BCC charges also improves agreement with experiment. We also find a number of chemical trends within each molecular series which we can explain, but there are also some surprises, including some that are captured by the calculations and some that are not. PMID:22198475

Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

NASA Astrophysics Data System (ADS)

Xu, Long-Kun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jing-Bo; Li, Xiang-Yuan

2017-07-01

Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δr index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

Exciton Absorption Spectra by Linear Response Methods:Application to Conjugated Polymers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mosquera, Martin A.; Jackson, Nicholas E.; Fauvell, Thomas J.

The theoretical description of the timeevolution of excitons requires, as an initial step, the calculation of their spectra, which has been inaccessible to most users due to the high computational scaling of conventional algorithms and accuracy issues caused by common density functionals. Previously (J. Chem. Phys. 2016, 144, 204105), we developed a simple method that resolves these issues. Our scheme is based on a two-step calculation in which a linear-response TDDFT calculation is used to generate orbitals perturbed by the excitonic state, and then a second linear-response TDDFT calculation is used to determine the spectrum of excitations relative to themore » excitonic state. Herein, we apply this theory to study near-infrared absorption spectra of excitons in oligomers of the ubiquitous conjugated polymers poly(3-hexylthiophene) (P3HT), poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV), and poly(benzodithiophene-thieno[3,4-b]thiophene) (PTB7). For P3HT and MEH-PPV oligomers, the calculated intense absorption bands converge at the longest wavelengths for 10 monomer units, and show strong consistency with experimental measurements. The calculations confirm that the exciton spectral features in MEH-PPV overlap with those of the bipolaron formation. In addition, our calculations identify the exciton absorption bands in transient absorption spectra measured by our group for oligomers (1, 2, and 3 units) of PTB7. For all of the cases studied, we report the dominant orbital excitations contributing to the optically active excited state-excited state transitions, and suggest a simple rule to identify absorption peaks at the longest wavelengths. We suggest our methodology could be considered for further evelopments in theoretical transient spectroscopy to include nonadiabatic effects, coherences, and to describe the formation of species such as charge-transfer states and polaron pairs.« less

Towards a molecular level understanding of the sulfanilamide-soil organic matter-interaction.

PubMed

Ahmed, Ashour A; Thiele-Bruhn, Sören; Leinweber, Peter; Kühn, Oliver

2016-07-15

Sorption experiments of sulfanilamide (SAA) on well-characterized samples of soil size-fractions were combined with the modeling of SAA-soil-interaction via quantum chemical calculations. Freundlich unit capacities were determined in batch experiments and it was found that they increase with the soil organic matter (SOM) content according to the order fine silt > medium silt > clay > whole soil > coarse silt > sand. The calculated binding energies for mass-spectrometrically quantified sorption sites followed the order ionic species > peptides > carbohydrates > phenols and lignin monomers > lignin dimers > heterocyclic compounds > fatty acids > sterols > aromatic compounds > lipids, alkanes, and alkenes. SAA forms H-bonds through its polar centers with the polar SOM sorption sites. In contrast dispersion and π-π-interactions predominate the interaction of the SAA aromatic ring with the non-polar moieties of SOM. Moreover, the dipole moment, partial atomic charges, and molecular volume of the SOM sorption sites are the main physical properties controlling the SAA-SOM-interaction. Further, reasonable estimates of the Freundlich unit capacities from the calculated binding energies have been established. Consequently, we suggest using this approach in forthcoming studies to disclose the interactions of a wide range of organic pollutants with SOM. Copyright © 2016 Elsevier B.V. All rights reserved.

Effect of charge on the current-voltage characteristics of silicon pin structures with and without getter annealing under beta irradiation of Ni-63.

PubMed

Nagornov, Yuri S

2018-05-01

The charge model for efficiency of betavoltaics effect is proposed. It allows calculating the charge value for pin structures under irradiation of Ni-63. We approximated the current-voltage characteristics of the structures using an equivalent diode circuit with a charge on the barrier capacitance. We calculated the charge function from current-voltage characteristics for two types of silicon pin structures - with and without getter annealing. The charging on the surface of pin structure decreases the efficiency of betavoltaics effect. Value of charge for our structures is changed in the range from -50 to +15mC/cm 2 and depends on the applied potential. The getter annealing allows getting the structures with a higher efficiency of betavoltaic effect, but it does not exclude the surface charging under beta irradiation from Ni-63. Copyright © 2018 Elsevier Ltd. All rights reserved.

Engine Tune-up Service. Unit 2: Charging System. Review Exercise Book. Automotive Mechanics Curriculum.

ERIC Educational Resources Information Center

Richardson, Roger L.; Bacon, E. Miles

This book of pretests and review exercises is designed to accompany the Engine Tune-Up Service Student Guide for Unit 2, Charging System, available separately as CE 031 208. Focus of the exercises and pretests is testing the charging system. Pretests and performance checklists are provided for each of the three performance objectives contained in…

Quantum chemical calculations of Cr2O3/SnO2 using density functional theory method

NASA Astrophysics Data System (ADS)

Jawaher, K. Rackesh; Indirajith, R.; Krishnan, S.; Robert, R.; Das, S. Jerome

2018-03-01

Quantum chemical calculations have been employed to study the molecular effects produced by Cr2O3/SnO2 optimised structure. The theoretical parameters of the transparent conducting metal oxides were calculated using DFT / B3LYP / LANL2DZ method. The optimised bond parameters such as bond lengths, bond angles and dihedral angles were calculated using the same theory. The non-linear optical property of the title compound was calculated using first-order hyperpolarisability calculation. The calculated HOMO-LUMO analysis explains the charge transfer interaction between the molecule. In addition, MEP and Mulliken atomic charges were also calculated and analysed.

Calculation of Spectra of Neutrons and Charged Particles Produced in a Target of a Neutron Generator

NASA Astrophysics Data System (ADS)

Gaganov, V. V.

2017-12-01

An algorithm for calculating the spectra of neutrons and associated charged particles produced in the target of a neutron generator is detailed. The products of four nuclear reactions 3H( d, n)4He, 2H( d, n)3He, 2H( d, p)3H, and 3He( d, p)4He are analyzed. The results of calculations are presented in the form of neutron spectra for several emission angles and spectra of associated charged particles emitted at an angle of 180° for a deuteron initial energy of 0.13 MeV.

Quark scalar, axial and tensor charges in the Schwinger-Dyson formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yamanaka, Nodoka

2016-01-22

The quark scalar, axial and tensor charges of nucleon are calculated in the Schwinger-Dyson formalism. We first calculate these charges in the rainbow-ladder truncation using the IR cut quark-gluon vertex, and show that the result is in agreement with the known data. We then perform the same calculation with the phenomenological IR singular quark-gluon vertex. In this case, the Schwinger-Dyson equation does not converge. We show that this result suggests the requirement of additional corrections to the rainbow-ladder truncation, due to the interaction between quark and gluons in the deep IR region.

FIRST-PRINCIPLES CALCULATIONS OF CHARGE STATES AND FORMATION ENERGIES OF Mg, Al, and Be TRANSMUTANTS IN 3C-SiC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hu, Shenyang Y.; Setyawan, Wahyu; Jiang, Weilin

2014-08-28

The Vienna Ab-initio Simulation Package (VASP) is employed to calculate charge states and the formation energies of Mg, Al and Be transmutants at different lattice sites in 3C-SiC. The results provide important information on the dependence of the most stable charge state and formation energy of Mg, Al, Be and vacancies on electron potentials.

Experimental measurements of U60 nanocluster stability in aqueous solution

NASA Astrophysics Data System (ADS)

Flynn, Shannon L.; Szymanowski, Jennifer E. S.; Gao, Yunyi; Liu, Tianbo; Burns, Peter C.; Fein, Jeremy B.

2015-05-01

In this study, the aqueous behavior of isolated U60 nanoclusters (K16Li25[UO2(O2)OH]60)-19 was studied under several pH conditions and nanocluster concentrations to determine if the nanoclusters exhibit solid phase buffering behavior or if they exhibit behavior more like aqueous complexes. U60 is a cage cluster consisting of 60 (UO2)(O2)2(OH)2 uranyl polyhedral which share OH and O2 groups with their neighboring uranyl polyhedral, resulting in negatively charged cage clusters whose charge is at least partially offset by K+ and Li+ in the aqueous phase. Batch experiments to monitor nanocluster stability were conducted for 16 days at pH 7.5, 8.0 and 8.5 at nanocluster suspension concentrations of 1.4, 2.8 and 6.0 g/L. The aqueous concentrations of U, Li, and K, determined after 10 kDa molecular weight filtration, achieved steady-state with the nanoclusters within 24 h. The steady-state aqueous U, Li, and K concentrations were independent of solution pH, however they increased with increasing nanocluster concentration, indicating that the nanoclusters do not buffer the aqueous activities as a bulk solid phase would, but exhibit behavior that is more characteristic of dissolved aqueous complexes. The ion activity product (I.A.P.) value was calculated using two approaches: (1) treating the nanoclusters as a solid phase with an activity of one, and (2) treating the nanoclusters as aqueous complexes with a non-unit activity equal to their concentration in solution. The I.A.P. values that were calculated with non-unit activity for the nanoclusters exhibited significantly less variation as a function of nanocluster concentration compared to the I.A.P. values calculated with a nanocluster activity of one. The results yield a calculated log dissociation constant for the U60 nanoclusters of 9.2 + 0.2/-0.3 (1σ). Our findings provide a better understanding of the thermodynamic stability and behavior of U60 nanoclusters in aqueous systems, and can be used to estimate the dissociation behavior of nanoclusters under a range of aqueous conditions.

Vacancies and Vacancy-Mediated Self Diffusion in Cr 2 O 3 : A First-Principles Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Medasani, Bharat; Sushko, Maria L.; Rosso, Kevin M.

Charged and neutral vacancies and vacancy mediated self diffusion in alpha-Cr2O3 were investigated using first principles density functional theory (DFT) and periodic supercell formalism. The vacancy formation energies of charged defects were calculated using the electrostatic finite-size corrections to account for electrostatic interactions between supercells and the corrections for the bandgap underestimation in DFT. Calculations predict that neutral oxygen (O) vacancies are predominant in chromium (Cr)-rich conditions and Cr vacancies with -2 charge state are the dominant defects in O-rich conditions. The charge transition levels of both O and Cr vacancies are deep within the bandgap indicating the stability ofmore » these defects. Transport calculations indicate that vacancy mediated diffusion along the basal plane has lower energy barriers for both O and Cr ions. The most favorable vacancy mediated self diffusion processes correspond to the diffusion of Cr ion in 3+ charge state and O ion in 2- state, respectively. Our calculations reveal that Cr triple defects comprised of Cr in octahedral interstitial sites with two adjacent Cr vacancies along the c-axis have a lower formation energy compared to that of charged Cr vacancies. The formation of such triple defects facilitate Cr self diffusion along the c-axis.« less

36 CFR 1256.102 - What fees does NARA charge?

Code of Federal Regulations, 2010 CFR

2010-07-01

... Distribution of United States Information Agency Audiovisual Materials in the National Archives of the United States § 1256.102 What fees does NARA charge? Copies of audiovisual records will only be provided under...

Semi-empirical calculations for the ranges of fast ions in silicon

NASA Astrophysics Data System (ADS)

Belkova, Yu. A.; Teplova, Ya. A.

2018-04-01

A semi-empirical method is proposed to calculate the ion ranges in energy region E = 0.025-10 MeV/nucleon. The dependence of ion ranges on the projectile nuclear charge, mass and velocity is analysed. The calculations presented for ranges of ions with nuclear charges Z = 2-10 in silicon are compared with SRIM results and experimental data.

Remarkable Second-Order Optical Nonlinearity of Nano-Sized Au Cluster: A TDDFT Study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Kechen; Li, Jun; Lin, Chensheng

2004-04-21

The dipole polarizability, static first hyperpolarizability, and UV-vis spectrum of the recently identified nano-sized tetrahedral cluster of Au have been investigated by using time-dependent density functional response theory. We have discovered that the Au cluster possesses remarkably large molecular second-order optical nonlinearity with the first hyperpolarizabilty (xyz) calculated to be 14.3 x 10 electrostatic unit (esu). The analysis of the low-energy absorption band suggests that the charge transfer from the edged gold atoms to the vertex ones plays the key role in nonlinear optical (NLO) response of Au.

How to harvest solar energy with the photosynthetic reaction center

NASA Astrophysics Data System (ADS)

Balaeff, Alexander; Reyes, Justin

Photosynthetic reaction center (PRC) is a protein complex that performs a key step in photosynthesis: the electron-hole separation driven by photon absorbtion. The PRC has a great promise for applications in solar energy harvesting and photosensing. Such applications, however, are hampered by the difficulty in extracting the photogenerated electric charge from the PRC. To that end, it was proposed to attach the PRC to a molecular wire through which the charge could be collected. In order to find the attachment point for the wire that would maximize the rate of charge outflow from the PRC, we performed a computational study of the PRC from the R. virdis bacterium. An ensemble of PRC structures generated by a molecular dynamics simulation was used to calculate the rate of charge transport from the site of initial charge separation to several trial sites on the protein surface. The Pathways model was used to calculate the charge transfer rate in each step of the network of heme co-factors through which the charge transport was presumed to proceed. A simple kinetic model was then used to determine the overall rate of the multistep charge transport. The calculations revealed several candidate sites for the molecular wire attachment, recommended for experimental verification.

Alternative Fuels Data Center: Charging Plug-In Electric Vehicles at Home

Science.gov Websites

Infrastructure Development Charging at Home Multi-Unit Dwelling Charging Charging in Public Workplace Charging complex requires additional considerations and may be more similar to public charging than to charging at , requiring no additional cost or installation, provided that a power outlet on a dedicated branch circuit is

A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

NASA Astrophysics Data System (ADS)

Krishnan, M.

2017-05-01

We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addresses the phenomena of charge regulation and renormalization, both of which underpin the electrostatics of biomolecules in solution. We show that while charge regulation addresses the true electrical charge of a molecule arising from the acid-base equilibria of its ionizable groups, charge renormalization finds relevance in the context of a molecule's interaction with another charged entity. Writing this electrostatic interaction free energy in terms of a local electrical potential, we obtain an "interaction charge" for the molecule which we demonstrate agrees closely with the "effective charge" discussed in charge renormalization and counterion-condensation theories. The predictions of this model agree well with direct high-precision measurements of effective electrical charge of polyelectrolytes such as nucleic acids and disordered proteins in solution, without tunable parameters. Including the effective interior dielectric constant for compactly folded molecules as a tunable parameter, the model captures measurements of effective charge as well as published trends of pKa shifts in globular proteins. Our results suggest a straightforward general framework to model electrostatics in biomolecules in solution. In offering a platform that directly links theory and experiment, these calculations could foster a systematic understanding of the interrelationship between molecular 3D structure and conformation, electrical charge and electrostatic interactions in solution. The model could find particular relevance in situations where molecular crystal structures are not available or rapid, reliable predictions are desired.

Associative charge transfer reactions. Temperature effects and mechanism of the gas-phase polymerization of propene initiated by a benzene radical cation.

PubMed

Ibrahim, Yehia; Meot-Ner Mautner, Michael; El-Shall, M Samy

2006-07-13

In associative charge transfer (ACT) reactions, a core ion activates ligand molecules by partial charge transfer. The activated ligand polymerizes, and the product oligomer takes up the full charge from the core ion. In the present system, benzene(+*) (Bz(+*)) reacts with two propene (Pr) molecules to form a covalently bonded ion, C(6)H(6)(+*) + 2 C(3)H(6) --> C(6)H(12)(+*) + C(6)H(6). The ACT reaction is activated by a partial charge transfer from Bz(+*) to Pr in the complex, and driven to completion by the formation of a covalent bond in the polymerized product. An alternative channel forms a stable association product (Bz.Pr)(+*), with an ACT/association product ratio of 60:40% that is independent of pressure and temperature. In contrast to the Bz(+*)/propene system, ACT polymerization is not observed in the Bz(+*)/ethylene (Et) system since charge transfer in the Bz(+*)(Et) complex is inefficient to activate the reaction. The roles of charge transfer in these complexes are verified by ab initio calculations. The overall reaction of Bz(+*) with Pr follows second-order kinetics with a rate constant of k (304 K) = 2.1 x 10(-12) cm(3) s(-1) and a negative temperature coefficient of k = aT(-5.9) (or an activation energy of -3 kcal/mol). The kinetic behavior is similar to sterically hindered reactions and suggests a [Bz(+*) (Pr)]* activated complex that proceeds to products through a low-entropy transition state. The temperature dependence shows that ACT reactions can reach a unit collision efficiency below 100 K, suggesting that ACT can initiate polymerization in cold astrochemical environments.

Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Madjet, Mohamed E., E-mail: mmadjet@qf.org.qa; El-Mellouhi, Fedwa; Carignano, Marcelo A.

We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges withmore » a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.« less

Identifying Potential Markets for Behind-the-Meter Battery Energy Storage: A Survey of U.S. Demand Charges

DOE Office of Scientific and Technical Information (OSTI.GOV)

McLaren, Joyce A; Gagnon, Pieter J; Mullendore, Seth

This paper presents the first publicly available comprehensive survey of the magnitude of demand charges for commercial customers across the United States -- a key predictor of the financial performance of behind-the-meter battery storage systems. Notably, the analysis estimates that there are nearly 5 million commercial customers in the United States who can subscribe to retail electricity tariffs that have demand charges in excess of $15 per kilowatt (kW), over a quarter of the 18 million commercial customers in total in the United States. While the economic viability of installing battery energy storage must be determined on a case-by-case basis,more » high demand charges are often cited as a critical factor in battery project economics. Increasing use of demand charges in utility tariffs and anticipated future declines in storage costs will only serve to unlock additional markets and strengthen existing ones.« less

Fluctuations and correlations of net baryon number, electric charge, and strangeness: A comparison of lattice QCD results with the hadron resonance gas model

NASA Astrophysics Data System (ADS)

Bazavov, A.; Bhattacharya, Tanmoy; DeTar, C. E.; Ding, H.-T.; Gottlieb, Steven; Gupta, Rajan; Hegde, P.; Heller, Urs M.; Karsch, F.; Laermann, E.; Levkova, L.; Mukherjee, Swagato; Petreczky, P.; Schmidt, Christian; Soltz, R. A.; Soeldner, W.; Sugar, R.; Vranas, Pavlos M.

2012-08-01

We calculate the quadratic fluctuations of net baryon number, electric charge and strangeness as well as correlations among these conserved charges in (2+1)-flavor lattice QCD at zero chemical potential. Results are obtained using calculations with tree-level improved gauge and the highly improved staggered quark actions with almost physical light and strange quark masses at three different values of the lattice cutoff. Our choice of parameters corresponds to a value of 160 MeV for the lightest pseudoscalar Goldstone mass and a physical value of the kaon mass. The three diagonal charge susceptibilities and the correlations among conserved charges have been extrapolated to the continuum limit in the temperature interval 150MeV≤T≤250MeV. We compare our results with the hadron resonance gas (HRG) model calculations and find agreement with HRG model results only for temperatures T≲150MeV. We observe significant deviations in the temperature range 160MeV≲T≲170MeV and qualitative differences in the behavior of the three conserved charge sectors. At T≃160MeV quadratic net baryon number fluctuations in QCD agree with HRG model calculations, while the net electric charge fluctuations in QCD are about 10% smaller and net strangeness fluctuations are about 20% larger. These findings are relevant to the discussion of freeze-out conditions in relativistic heavy ion collisions.

Radiation transport codes for potential applications related to radiobiology and radiotherapy using protons, neutrons, and negatively charged pions

NASA Technical Reports Server (NTRS)

Armstrong, T. W.

1972-01-01

Several Monte Carlo radiation transport computer codes are used to predict quantities of interest in the fields of radiotherapy and radiobiology. The calculational methods are described and comparisions of calculated and experimental results are presented for dose distributions produced by protons, neutrons, and negatively charged pions. Comparisons of calculated and experimental cell survival probabilities are also presented.

A physically interpretable quantum-theoretic QSAR for some carbonic anhydrase inhibitors with diverse aromatic rings, obtained by a new QSAR procedure.

PubMed

Clare, Brian W; Supuran, Claudiu T

2005-03-15

A QSAR based almost entirely on quantum theoretically calculated descriptors has been developed for a large and heterogeneous group of aromatic and heteroaromatic carbonic anhydrase inhibitors, using orbital energies, nodal angles, atomic charges, and some other intuitively appealing descriptors. Most calculations have been done at the B3LYP/6-31G* level of theory. For the first time we have treated five-membered rings by the same means that we have used for benzene rings in the past. Our flip regression technique has been expanded to encompass automatic variable selection. The statistical quality of the results, while not equal to those we have had with benzene derivatives, is very good considering the noncongeneric nature of the compounds. The most significant correlation was with charge on the atoms of the sulfonamide group, followed by the nodal orientation and the solvation energy calculated by COSMO and the charge polarization of the molecule calculated as the mean absolute Mulliken charge over all atoms.

NOTE: Ranges of ions in metals for use in particle treatment planning

NASA Astrophysics Data System (ADS)

Jäkel, Oliver

2006-05-01

In proton and ion radiotherapy, the range of particles is calculated from x-ray computed tomography (CT) numbers. Due to the strong absorption of x-rays in a metal and a cut-off for large Hounsfield units (HU) in the software of most CT-scanners, a range calculation in metals cannot be based on the measured HU. This is of special importance when metal implants such as gold fillings or hip prostheses are close to the treatment volume. In order to overcome this problem in treatment planning for heavy charged particles, the correct ranges of ions in the metal relative to water have to be assigned in the CT data. Measurements and calculations of carbon ion ranges in various metals are presented that can be used in treatment planning to allow for a more accurate range calculation of carbon ion beams in titanium, steel, tungsten and gold. The suggested values for the relative water-equivalent range and their uncertainties are 3.13 (±3%) for titanium, 5.59 (±3%) for stainless steel and 10.25 (±4%) for gold.

Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

2018-01-01

We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

A battery power model for the EUVE spacecraft

NASA Technical Reports Server (NTRS)

Yen, Wen L.; Littlefield, Ronald G.; Mclean, David R.; Tuchman, Alan; Broseghini, Todd A.; Page, Brenda J.

1993-01-01

This paper describes a battery power model that has been developed to simulate and predict the behavior of the 50 ampere-hour nickel-cadmium battery that supports the Extreme Ultraviolet Explorer (EUVE) spacecraft in its low Earth orbit. First, for given orbit, attitude, solar array panel and spacecraft load data, the model calculates minute-by-minute values for the net power available for charging the battery for a user-specified time period (usually about two weeks). Next, the model is used to calculate minute-by-minute values for the battery voltage, current and state-of-charge for the time period. The model's calculations are explained for its three phases: sunrise charging phase, constant voltage phase, and discharge phase. A comparison of predicted model values for voltage, current and state-of-charge with telemetry data for a complete charge-discharge cycle shows good correlation. This C-based computer model will be used by the EUVE Flight Operations Team for various 'what-if' scheduling analyses.

Controlling Charging and Arcing on a Solar Powered Auroral Orbiting Spacecraft

NASA Technical Reports Server (NTRS)

Ferguson, Dale C.; Rhee, Michael S.

2008-01-01

The Global Precipitation Measurement satellite (GPM) will be launched into a high inclination (65 degree) orbit to monitor rainfall on a global scale. Satellites in high inclination orbits have been shown to charge to high negative potentials, with the possibility of arcing on the solar arrays, when three conditions are met: a drop in plasma density below approximately 10,000 cm(exp -3), an injection of energetic electrons of energy more that 7-10 keV, and passage through darkness. Since all of these conditions are expected to obtain for some of the GPM orbits, charging calculations were done using first the Space Environment and Effects (SEE) Program Interactive Spacecraft Charging Handbook, and secondly the NASA Air-force Spacecraft Charging Analyzer Program (NASCAP-2k). The object of the calculations was to determine if charging was likely for the GPM configuration and materials, and specifically to see if choosing a particular type of thermal white paint would help minimize charging. A detailed NASCAP-2k geometrical model of the GPM spacecraft was built, with such a large number of nodes that it challenged the capability of NASCAP-2k to do the calculations. The results of the calculations were that for worst-case auroral charging conditions, charging to levels on the order of -120 to -230 volts could occur on GPM during night-time, with differential voltages on the solar arrays that might lead to solar array arcing. In sunlit conditions, charging did not exceed -20 V under any conditions. The night-time results were sensitive to the spacecraft surface materials chosen. For non-conducting white paints, the charging was severe, and could continue unabated throughout the passage of GPM through the auroral zone. Somewhat conductive (dissipative) white paints minimized the night-time charging to levels of -120 V or less, and thus were recommended for GPM thermal control. It is shown that the choice of thermal control paints is important to prevent arcing on high inclination orbiting spacecraft solar arrays as well as for GEO satellites, even for solar array designs chosen to minimize arcing.

Density Functional Study of Stacking Structures and Electronic Behaviors of AnE-PV Copolymer.

PubMed

Dong, Chuan-Ding; Beenken, Wichard J D

2016-10-10

In this work, we report an in-depth investigation on the π-stacking and interdigitating structures of poly(p-anthracene-ethynylene)-alt-poly(p-phenylene-vinylene) copolymer with octyl and ethyl-hexyl side chains and the resulting electronic band structures using density functional theory calculations. We found that in the π-stacking direction, the preferred stacking structure, determined by the steric effect of the branched ethyl-hexyl side chains, is featured by the anthracene-ethynylene units stacking on the phenylene-vinylene units of the neighboring chains and vice versa. This stacking structure, combined with the interdigitating structure where the branched side chains of the laterally neighboring chains are isolated, defines the energetically favorable structure of the ordered copolymer phase, which provides a good compromise between light absorption and charge-carrier transport.

Isovector and flavor-diagonal charges of the nucleon

NASA Astrophysics Data System (ADS)

Gupta, Rajan; Bhattacharya, Tanmoy; Jang, Yong-Chull; Lin, Huey-Wen; Yoon, Boram

2018-03-01

We present an update on the status of the calculations of isovector and flavor-diagonal charges of the nucleon. The calculations of the isovector charges are being done using ten 2+1+1-flavor HISQ ensembles generated by the MILC collaboration covering the range of lattice spacings a ≈ 0.12, 0.09, 0.06 fm and pion masses Mπ ≈ 310, 220, 130 MeV. Excited-states contamination is controlled by using four-state fits to two-point correlators and three-states fits to the three-point correlators. The calculations of the disconnected diagrams needed to estimate flavor-diagonal charges are being done on a subset of six ensembles using the stocastic method. Final results are obtained using a simultaneous fit in M2π, the lattice spacing a and the finite volume parameter MπL keeping only the leading order corrections.

Analysis of spectra of 3s-3p and 3p-3d transitions of highly-charged copper ions

NASA Astrophysics Data System (ADS)

Su, M. G.; Min, Q.; He, S. Q.; Wu, L.; Sun, R.; Ding, X. B.; Sun, D. X.

2017-08-01

Beam-foil excited spectra in the range of 160-360 Å from highly charged copper ions were identified with the aid of the National Institute of Standards and Technology Atomic Spectra Database and theoretical calculations with Cowan and Flexible Atomic Code (FAC) calculations. Spectra arising from 3s-3p and 3p-3d transitions of Cu13+-Cu22+ ions were considered. The ion fraction at an ion beam energy of 110 MeV was estimated from the equilibrium charge distribution of the fast ion beams after passing through the solid. The corresponding simulated spectra were in good agreement with the experimental result. Our Cowan and FAC calculation results should be useful for further spectral identification and lifetime measurements of highly charged copper ions.

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

DOE PAGES

Nazarian, Dalar; Ganesh, P.; Sholl, David S.

2015-09-30

We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionalsmore » for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.« less

Electric fence standards comport with human data and AC limits.

PubMed

Kroll, Mark W; Perkins, Peter E; Panescu, Dorin

2015-08-01

The ubiquitous electric fence is essential to modern agriculture and has saved lives by reducing the number of livestock automobile collisions. Modern safety standards such as IEC 60335-2-76 and UL 69 have played a role in this positive result. However, these standards are essentially based on energy and power (RMS current), which have limited direct relationship to cardiac effects. We compared these standards to bioelectrically more relevant units of charge and average current in view of recent work on VF (ventricular fibrillation) induction and to existing IEC AC current limits. There are 3 limits for normal (low) pulsing rate: IEC energy limit, IEC current limit, and UL current limit. We then calculated the delivered charge allowed for each pulse duration for these limits and then compared them to a charge-based safety model derived from published human ventricular-fibrillation induction data. Both the IEC and UL also allow for rapid pulsing for up to 3 minutes. We calculated maximum outputs for various pulse durations assuming pulsing at 10, 20, and 30 pulses per second. These were then compared to standard utility power safety (AC) limits via the conversion factor of 7.4 to convert average current to RMS current for VF risk. The outputs of TASER electrical weapons (typically < 100 μC and ~100 μs duration) were also compared. The IEC and UL electric fence energizer normal rate standards are conservative in comparison with actual human laboratory experiments. The IEC and UL electric fence energizer rapid-pulsing standards are consistent with accepted IEC AC current limits for commercially used pulse durations.

Electric vehicle charging station quantity forecasting model

NASA Astrophysics Data System (ADS)

Dong, Yingshuai

2018-06-01

For both environmental and economic reasons, there is global interest in reducing the use of fossil fuels, including gasoline for cars. Whether motivated by the environment or by the economics, consumers are starting to migrate to electric vehicles. Tesla currently offers two types of charging stations: (1) destination charging designed for charging for several hours at a time or even overnight; and (2) supercharging designed for longer road trips to provide up to 170 miles of range in as little as 30 minutes of charging. These stations are in addition to at-home charging used by many Tesla owners who have a personal garage or a driveway with power. Based on private car survey data from the NHTS in the United States, this article predicts the number of charging stations required if everyone is using an electric passenger car across the United States.

Wake-field and space charge effects on high brightness beams calculations and measured results for the laser driven photoelectrons at BNL-ATF

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parsa, Z.

1993-05-01

We discuss the formalism used to study the effects of the interactions between the highly charged particles and the fields in the accelerating structure, including space charge and wake fields. Some of our calculations and numerical simulation results obtained for the Brookhaven National Laboratory (BNL) high-brightness photoelectron beam at the Accelerator Test Facility (ATF) and the measured data at ATF are also included.

Transformational leadership training programme for charge nurses.

PubMed

Duygulu, Sergul; Kublay, Gulumser

2011-03-01

This paper is a report of an evaluation of the effects of a transformational leadership training programme on Unit Charge Nurses' leadership practices. Current healthcare regulations in the European Union and accreditation efforts of hospitals for their services mandate transformation in healthcare services in Turkey. Therefore, the transformational leadership role of nurse managers is vital in determining and achieving long-term goals in this process. The sample consisted of 30 Unit Charge Nurses with a baccalaureate degree and 151 observers at two university hospitals in Turkey. Data were collected using the Leadership Practices Inventory-Self and Observer (applied four times during a 14-month study process from December 2005 to January 2007). The transformational leadership training programme had theoretical (14 hours) and individual study (14 hours) in five sections. Means, standard deviations and percentages, repeated measure tests and two-way factor analysis were used for analysis. According the Leadership Practices Inventory-Self and Observer ratings, leadership practices increased statistically significantly with the implementation of the programme. There were no significant differences between groups in age, length of time in current job and current position. The Unit Charge Nurses Leadership Practices Inventory self-ratings were significantly higher than those of the observers. There is a need to develop similar programmes to improve the leadership skills of Unit Charge Nurses, and to make it mandatory for nurses assigned to positions of Unit Charge Nurse to attend this kind of leadership programme. © 2010 Blackwell Publishing Ltd.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beckman, D.E.

The structures of 0-0-dimethyl-0-(3,5,6-trichloro-2-pyridyl) phosphorothioate (Dowco 214) and dicarbonylbis(eta-cyclopentadienyl)-..mu..-carbonyl-..mu..-thiocarbonyldiiron have been solved by single crystal x-ray diffraction and use of a modified Patterson superposition technique that uses two multiple vectors to define a structural parallelogram. This method results in a simpler and more accurate shift vector position determination and a general improvement in map clarity. Dowco 214 crystallizes in the space group P/sub 1//sup -/ with a = 11.598(2) A, b = 13.619(3) A, c = 8.281(1) A, ..cap alpha.. = 94.65(1)/sup 0/, ..beta.. = 94.87(2)/sup 0/, ..gamma.. = 79.97(2)/sup 0/ and four molecules per cell (two per asymmetric unit).more » A CNDO II calculation was performed and partial charge densities assigned. The molecule contains distances between positively charged centers that correspond well to the reported anionic-esteratic distance (a possible reaction variable) in AChE. Additional reaction variables are discussed. Cp/sub 2/Fe/sub 2/(CO)/sub 3/CS crystallizes in the space group P2/sub 1//c with a = 14.508(8) A, b = 13.618(5) A, c = 15.193(7) A, ..beta.. = 110.50(6)/sup 0/ and eight molecules per unit cell (two per asymmetric unit). The compound contains both a carbonyl and thiocarbonyl bridge and ..pi..-bonded cyclopentadienyl rings that are cis to one another. The iron--iron bond length is intermediate to that of its carbonyl and thiocarbonyl analogs.« less

Investigation of electronic structure of tri- and tetranuclear molybdenum clusters by X-ray photoelectron and emission spectroscopies and quantum chemical methods

NASA Astrophysics Data System (ADS)

Kryuchkova, Natalya A.; Syrokvashin, Mikhail M.; Gushchin, Artem L.; Korotaev, Evgeniy V.; Kalinkin, Alexander V.; Laricheva, Yuliya A.; Sokolov, Maxim N.

2018-02-01

Charge state studies of compounds [Mo3S4(tu)8(H2O)]Cl4·4H2O (1), [Mo3S4Cl3(dbbpy)3]Cl·5H2O (2), [Mo3S4(CuCl)Cl3(dbbpy)3][CuCl2] (3), containing {Mo3S4}4+ and {Mo3CuS4}5+ cluster cores bearing terminal thiourea (tu) or 4,4‧-di-tert-butyl-2,2‧-bipyridine (dbbpy) ligands, have been performed by X-ray photoelectron and X-ray emission spectroscopies combined with quantum chemical calculations. The best agreement between theory and experiments has been obtained using the B3LYP method. According to the experimental and calculated data, the Mo atoms are in the oxidation state 4+ for all compounds. The energies and shapes of the Cu2p lines indicate formal oxidation states of Cu as 1+. The coordination of Cu(I) to the cluster {Mo3S4} in 3 does not lead to significant changes in the charge state of the molybdenum atoms and the {Mo3S4} unit can be considered as a tridentate metallothia crown ether.

27 CFR 70.183 - Administration and disposition of real estate acquired by the United States.

Code of Federal Regulations, 2011 CFR

2011-04-01

... disposition of real estate acquired by the United States. 70.183 Section 70.183 Alcohol, Tobacco Products and... Property § 70.183 Administration and disposition of real estate acquired by the United States. (a) Persons charged with. The appropriate TTB officer shall have charge of all real estate which has been or shall be...

27 CFR 70.183 - Administration and disposition of real estate acquired by the United States.

Code of Federal Regulations, 2014 CFR

2014-04-01

... disposition of real estate acquired by the United States. 70.183 Section 70.183 Alcohol, Tobacco Products and... Property § 70.183 Administration and disposition of real estate acquired by the United States. (a) Persons charged with. The appropriate TTB officer shall have charge of all real estate which has been or shall be...

27 CFR 70.183 - Administration and disposition of real estate acquired by the United States.

Code of Federal Regulations, 2012 CFR

2012-04-01

... disposition of real estate acquired by the United States. 70.183 Section 70.183 Alcohol, Tobacco Products and... Property § 70.183 Administration and disposition of real estate acquired by the United States. (a) Persons charged with. The appropriate TTB officer shall have charge of all real estate which has been or shall be...

Capturing ultrafast photoinduced local structural distortions of BiFeO 3

DOE PAGES

Wen, Haidan; Sassi, Michel JPC; Luo, Zhenlin; ...

2015-10-14

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO 3 film. The out-of-plane elongation of the unit cell is accompanied bymore » the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This uniaxial elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated nonequilibrium processes in polar materials.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wen, Haidan; Sassi, Michel; Luo, Zhenlin

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO 3 film. The out-of-plane elongation of the unit cell is accompanied bymore » the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This anisotropic elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated non-equilibrium processes in polar materials.« less

Capturing ultrafast photoinduced local structural distortions of BiFeO3

PubMed Central

Wen, Haidan; Sassi, Michel; Luo, Zhenlin; Adamo, Carolina; Schlom, Darrell G.; Rosso, Kevin M.; Zhang, Xiaoyi

2015-01-01

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO3 film. The out-of-plane elongation of the unit cell is accompanied by the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This anisotropic elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated non-equilibrium processes in polar materials. PMID:26463128

Capturing ultrafast photoinduced local structural distortions of BiFeO3.

PubMed

Wen, Haidan; Sassi, Michel; Luo, Zhenlin; Adamo, Carolina; Schlom, Darrell G; Rosso, Kevin M; Zhang, Xiaoyi

2015-10-14

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO3 film. The out-of-plane elongation of the unit cell is accompanied by the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This anisotropic elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated non-equilibrium processes in polar materials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wen, Haidan; Sassi, Michel JPC; Luo, Zhenlin

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO 3 film. The out-of-plane elongation of the unit cell is accompanied bymore » the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This uniaxial elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated nonequilibrium processes in polar materials.« less

Capturing ultrafast photoinduced local structural distortions of BiFeO3

NASA Astrophysics Data System (ADS)

Wen, Haidan; Sassi, Michel; Luo, Zhenlin; Adamo, Carolina; Schlom, Darrell G.; Rosso, Kevin M.; Zhang, Xiaoyi

2015-10-01

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO3 film. The out-of-plane elongation of the unit cell is accompanied by the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This anisotropic elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated non-equilibrium processes in polar materials.

Exciplex-like emission from a closely-spaced, orthogonally-sited anthracenyl-boron dipyrromethene (Bodipy) molecular dyad.

PubMed

Benniston, Andrew C; Harriman, Anthony; Whittle, Victoria L; Zelzer, Mischa; Harrington, Ross W; Clegg, William

2010-07-30

A molecular dyad, , has been prepared that incorporates a boron dipyrromethene (Bodipy) group functionalized at the meso position with an anthracenyl unit. Emission from the dyad contains contributions from both localized fluorescence from the Bodipy unit and exciplex-like emission associated with an intramolecular charge-transfer state. The peak position, intensity and lifetime of this exciplex emission are solvent dependent and the shift in the emission maximum shows a linear relationship to the solvent polarity function (Deltaf). The calculated dipole moment for the exciplex is 22.5 +/- 2.2 D. The radiative rate constant (k(RAD)) for exciplex emission decreases progressively with increasing solvent polarity. In this latter case, k(RAD) shows an obvious dependence on the energy gap between the exciplex state and the first-excited singlet state resident on the Bodipy unit. The emission characteristics for dissolved in perfluorooctane are used to characterize the refractive index and dielectric constant of the solvent.

Probing Carrier Transport and Structure-Property Relationship of Highly Ordered Organic Semiconductors at the Two-Dimensional Limit.

PubMed

Zhang, Yuhan; Qiao, Jingsi; Gao, Si; Hu, Fengrui; He, Daowei; Wu, Bing; Yang, Ziyi; Xu, Bingchen; Li, Yun; Shi, Yi; Ji, Wei; Wang, Peng; Wang, Xiaoyong; Xiao, Min; Xu, Hangxun; Xu, Jian-Bin; Wang, Xinran

2016-01-08

One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two dimensionally in the first few molecular layers near the dielectric interface. Although the mobility of bulk organic semiconductors has increased dramatically, direct probing of intrinsic charge transport in the two-dimensional limit has not been possible due to excessive disorders and traps in ultrathin organic thin films. Here, highly ordered single-crystalline mono- to tetralayer pentacene crystals are realized by van der Waals (vdW) epitaxy on hexagonal BN. We find that the charge transport is dominated by hopping in the first conductive layer, but transforms to bandlike in subsequent layers. Such an abrupt phase transition is attributed to strong modulation of the molecular packing by interfacial vdW interactions, as corroborated by quantitative structural characterization and density functional theory calculations. The structural modulation becomes negligible beyond the second conductive layer, leading to a mobility saturation thickness of only ∼3  nm. Highly ordered organic ultrathin films provide a platform for new physics and device structures (such as heterostructures and quantum wells) that are not possible in conventional bulk crystals.

Net air emissions from electric vehicles: the effect of carbon price and charging strategies.

PubMed

Peterson, Scott B; Whitacre, J F; Apt, Jay

2011-03-01

Plug-in hybrid electric vehicles (PHEVs) may become part of the transportation fleet on time scales of a decade or two. We calculate the electric grid load increase and emissions due to vehicle battery charging in PJM and NYISO with the current generation mix, the current mix with a $50/tonne CO(2) price, and this case but with existing coal generators retrofitted with 80% CO(2) capture. We also examine all new generation being natural gas or wind+gas. PHEV fleet percentages between 0.4 and 50% are examined. Vehicles with small (4 kWh) and large (16 kWh) batteries are modeled with driving patterns from the National Household Transportation Survey. Three charging strategies and three scenarios for future electric generation are considered. When compared to 2020 CAFE standards, net CO(2) emissions in New York are reduced by switching from gasoline to electricity; coal-heavy PJM shows somewhat smaller benefits unless coal units are fitted with CCS or replaced with lower CO(2) generation. NO(X) is reduced in both RTOs, but there is upward pressure on SO(2) emissions or allowance prices under a cap.

Prospective casemix-based funding, analysis and financial impact of cost outliers in all-patient refined diagnosis related groups in three Belgian general hospitals.

PubMed

Pirson, Magali; Martins, Dimitri; Jackson, Terri; Dramaix, Michèle; Leclercq, Pol

2006-03-01

This study examined the impact of cost outliers in term of hospital resources consumption, the financial impact of the outliers under the Belgium casemix-based system, and the validity of two "proxies" for costs: length of stay and charges. The cost of all hospital stays at three Belgian general hospitals were calculated for the year 2001. High resource use outliers were selected according to the following rule: 75th percentile +1.5 xinter-quartile range. The frequency of cost outliers varied from 7% to 8% across hospitals. Explanatory factors were: major or extreme severity of illness, longer length of stay, and intensive care unit stay. Cost outliers account for 22-30% of hospital costs. One-third of length-of-stay outliers are not cost outliers, and nearly one-quarter of charges outliers are not cost outliers. The current funding system in Belgium does not penalize hospitals having a high percentage of outliers. The billing generated by these patients largely compensates for costs generated. Length of stay and charges are not a good approximation to select cost outliers.

Probing Carrier Transport and Structure-Property Relationship of Highly Ordered Organic Semiconductors at the Two-Dimensional Limit

NASA Astrophysics Data System (ADS)

Zhang, Yuhan; Qiao, Jingsi; Gao, Si; Hu, Fengrui; He, Daowei; Wu, Bing; Yang, Ziyi; Xu, Bingchen; Li, Yun; Shi, Yi; Ji, Wei; Wang, Peng; Wang, Xiaoyong; Xiao, Min; Xu, Hangxun; Xu, Jian-Bin; Wang, Xinran

2016-01-01

One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two dimensionally in the first few molecular layers near the dielectric interface. Although the mobility of bulk organic semiconductors has increased dramatically, direct probing of intrinsic charge transport in the two-dimensional limit has not been possible due to excessive disorders and traps in ultrathin organic thin films. Here, highly ordered single-crystalline mono- to tetralayer pentacene crystals are realized by van der Waals (vdW) epitaxy on hexagonal BN. We find that the charge transport is dominated by hopping in the first conductive layer, but transforms to bandlike in subsequent layers. Such an abrupt phase transition is attributed to strong modulation of the molecular packing by interfacial vdW interactions, as corroborated by quantitative structural characterization and density functional theory calculations. The structural modulation becomes negligible beyond the second conductive layer, leading to a mobility saturation thickness of only ˜3 nm . Highly ordered organic ultrathin films provide a platform for new physics and device structures (such as heterostructures and quantum wells) that are not possible in conventional bulk crystals.

A new analysis of charge transfer and polarization for ligand-metal bonding - Model studies of Al4CO and Al4NH3

NASA Technical Reports Server (NTRS)

Bagus, P. S.; Hermann, K.; Bauschlicher, C. W., Jr.

1984-01-01

The nature of the bonding of CO and NH3 ligands to Al is analyzed, and the intra-unit charge polarization and inter-unit donation for the interaction of ligands with metals are studied. The consequences of metal-to-ligand and ligand-to-metal charge transfer are separately considered by performing a constrained space orbital variation (CSOV) with the electrons of the metal member of the complex in the field of frozen ligand. The electrons of the metal atoms are then frozen in the relaxed distribution given by the CSOV SCF wave function and the ligand electrons are allowed to relax. Quantitative measures of the importance of inter-unit charge transfers and intra-unit polarization are obtained using results of SCF studies of Al4CO and Al4NH3 clusters chosen to simulate the adsorption of the ligands at an on-top side of the Al(111) surface. The electrostatic attraction of the effective dipole moments of the metal and ligand units makes an important contribution to the bond.

6 CFR 1001.10 - Fees.

Code of Federal Regulations, 2014 CFR

2014-01-01

... in processing your FOIA request. Fees may be charged for search, review or duplication. As a matter... searches for records, we will charge the salary rate(s) (calculated as the basic rate of pay plus 16 percent of that basic rate to cover benefits) of the employee(s) performing the search. (c) In calculating...

Role of electron temperature on charging of dust grains

NASA Astrophysics Data System (ADS)

Kausik, S. S.; Chakraborty, M.; Saikia, B. K.

2007-02-01

Dust grains are produced by evaporation of silver in an experimental setup consisting of a dust chamber, a plasma chamber, and a deflection chamber. Due to differential pressure between the dust and plasma chambers, the dust grains move upward and after passing through plasma they become negatively charged. These charged dust grains are then deflected by a dc field applied across a pair of deflector plates in the deflection chamber. Both from the amount of deflection and also from the floating potential, the number of charges collected on the dust grains is calculated. As the gas pressure is changed, the plasma density and the electron temperature changes. Dust charge is then calculated at each value of pressure from the deflection and floating potential. It is found that the electron temperature has a profound effect in the accumulation of charge on dust grains.

Improving flexibility characteristics of 200 MW unit

NASA Astrophysics Data System (ADS)

Taler, Jan; Trojan, Marcin; Taler, Dawid; Dzierwa, Piotr; Kaczmarski, Karol

2017-03-01

Calculations were performed of the thermal system of a power plant with installed water pressure tanks. The maximum rise in the block electric power resulting from the shut-off of low-pressure regenerative heaters is determined. At that time, the boiler is fed with hot water from water pressure tanks acting as heat accumulators. Accumulation of hot water in water tanks is also proposed in the periods of the power unit small load. In order to lower the plant electric power in the off-peak night hours, water heated in low-pressure regenerative heaters and feed water tank to the nominal temperature is directed to water pressure tanks. The water accumulated during the night is used to feed the boiler during the period of peak demand for electricity. Drops in the power block electric power were determined for different capacities of the tanks and periods when they are charged. A financial and economic profitability analysis (of costs and benefits) is made of the use of tanks for a 200 MW power unit. Operating in the automatic system of frequency and power control, the tanks may also be used to ensure a sudden increase in the electric power of the unit. The results of the performed calculations and analyses indicate that installation of water pressure tanks is well justified. The investment is profitable. Water pressure tanks may not only be used to reduce the power unit power during the off-peak night hours and raise it in the periods of peak demand, but also to increase the power capacity fast at any time. They may also be used to fill the boiler evaporator with hot water during the power unit start-up from the cold state.

Electric sales and revenue 1992, April 1994

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

The Electric Sales and Revenue is prepared by the Survey Management Division, Office of Coal, Nuclear, Electric and Alternate Fuels; Energy Information Administration (EIA); US Department of Energy. This publication provides information about sales of electricity, its associated revenue, and the average revenue per kilowatthour sold to residential, commercial, industrial, and other consumers throughout the United States. The sales, revenue, and average revenue per kilowatthour provided in the Electric Sales and Revenue are based on annual data reported by electric utilities for the calendar year ending December 31, 1992. The electric revenue reported by each electric utility includes the applicablemore » revenue from kilowatthours sold; revenue from income; unemployment and other State and local taxes; energy, demand, and consumer service charges; environmental surcharges; franchise fees; fuel adjustments; and other miscellaneous charges. The revenue does not include taxes, such as sales and excise taxes, that are assessed on the consumer and collected through the utility. Average revenue per kilowatthour is defined as the cost per unit of electricity sold and is calculated by dividing retail sales into the associated electric revenue. The sales of electricity, associated revenue, and average revenue per kilowatthour provided in this report are presented at the national, Census division, State, and electric utility levels.« less

Costing transurethral resection of the prostate and diagnosis related group in Australia compared with United States costs.

PubMed

Gordon, N S

1994-02-01

The cost of a transurethral resection of the prostate is of considerable concern to the community. More of these procedures are being performed as the number of patients in the aged population increases. The costs of wages and salaries, purchase of equipment and depreciation, stationery, linen, investigations (pathology) and pharmaceuticals are compared with the bed charges (as charged to a private patient), the cost per inpatient day and the cost per inpatient treated, which is calculated from the operating fund budget expenditure of The Bendigo Hospital. The cost per diagnosis related group (DRG) 336 (defined as: transurethral prostatectomy, age greater than 69 and/or complication/co-morbidity; mean length of stay 7.0; relative weight = 0.9869) and DRG 337 (defined as: transurethral prostatectomy, age less than 70 without complication/co-morbidity; mean length of stay 5.8; relative weight = 0.7788) are compared with the figures for a similar procedure in 1987 in a United States hospital and extrapolated, by the use of the Consumer Price Index, to 1992 levels. The findings demonstrate that transurethral resection of the prostate as costed in this hospital compares very favourably with that in a US hospital, and favourably from the point of view of health care costs.

Atomistic simulation on charge mobility of amorphous tris(8-hydroxyquinoline) aluminum (Alq3): origin of Poole-Frenkel-type behavior.

PubMed

Nagata, Yuki; Lennartz, Christian

2008-07-21

The atomistic simulation of charge transfer process for an amorphous Alq(3) system is reported. By employing electrostatic potential charges, we calculate site energies and find that the standard deviation of site energy distribution is about twice as large as predicted in previous research. The charge mobility is calculated via the Miller-Abrahams formalism and the master equation approach. We find that the wide site energy distribution governs Poole-Frenkel-type behavior of charge mobility against electric field, while the spatially correlated site energy is not a dominant mechanism of Poole-Frenkel behavior in the range from 2x10(5) to 1.4x10(6) V/cm. Also we reveal that randomly meshed connectivities are, in principle, required to account for the Poole-Frenkel mechanism. Charge carriers find a zigzag pathway at low electric field, while they find a straight pathway along electric field when a high electric field is applied. In the space-charge-limited current scheme, the charge-carrier density increases with electric field strength so that the nonlinear behavior of charge mobility is enhanced through the strong charge-carrier density dependence of charge mobility.

Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models.

PubMed

Chen, Jiahao; Martínez, Todd J

2009-07-28

An analytical solution of fluctuating-charge models using Gaussian elimination allows us to isolate the contribution of charge conservation effects in determining the charge distribution. We use this analytical solution to calculate dipole moments and polarizabilities and show that charge conservation plays a critical role in maintaining the correct translational invariance of the electrostatic properties predicted by these models.

On the Kendrick Mass Defect Plots of Multiply Charged Polymer Ions: Splits, Misalignments, and How to Correct Them

NASA Astrophysics Data System (ADS)

Fouquet, Thierry N. J.; Cody, Robert B.; Ozeki, Yuka; Kitagawa, Shinya; Ohtani, Hajime; Sato, Hiroaki

2018-05-01

The Kendrick mass defect (KMD) analysis of multiply charged polymeric distributions has recently revealed a surprising isotopic split in their KMD plots—namely a 1/z difference between KMDs of isotopes of an oligomer at charge state z. Relying on the KMD analysis of actual and simulated distributions of poly(ethylene oxide) (PEO), the isotopic split is mathematically accounted for and found to go with an isotopic misalignment in certain cases. It is demonstrated that the divisibility (resp. indivisibility) of the nominal mass of the repeating unit (R) by z is the condition for homolog ions to line up horizontally (resp. misaligned obliquely) in a KMD plot. Computing KMDs using a fractional base unit R/z eventually corrects the misalignments for the associated charge state while using the least common multiple of all the charge states as the divisor realigns all the points at once. The isotopic split itself can be removed by using either a new charge-dependent KMD plot compatible with any fractional base unit or the remainders of KM (RKM) recently developed for low-resolution data all found to be linked in a unified theory. These original applications of the fractional base units and the RKM plots are of importance theoretically to satisfy the basics of a mass defect analysis and practically for a correct data handling of single stage and tandem mass spectra of multiply charged homo- and copolymers.

Charge-exchange plasma generated by an ion thruster

NASA Technical Reports Server (NTRS)

Kaufman, H. R.

1977-01-01

The charge exchange plasma generated by an ion thruster was investigated experimentally using both 5 cm and 15 cm thrusters. Results are shown for wide ranges of radial distance from the thruster and angle from the beam direction. Considerations of test environment, as well as distance from the thruster, indicate that a valid simulation of a thruster on a spacecraft was obtained. A calculation procedure and a sample calculation of charge exchange plasma density and saturation electron current density are included.

Quantum theory of atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of X(2)CY (X = H, F, Cl; Y = O, S) molecules.

PubMed

Faria, Sergio H D M; da Silva, João Viçozo; Haiduke, Roberto L A; Vidal, Luciano N; Vazquez, Pedro A M; Bruns, Roy E

2007-08-16

The molecular dipole moments, their derivatives, and the fundamental IR intensities of the X2CY (X = H, F, Cl; Y = O, S) molecules are determined from QTAIM atomic charges and dipoles and their fluxes at the MP2/6-311++G(3d,3p) level. Root-mean-square errors of +/-0.03 D and +/-1.4 km mol(-1) are found for the molecular dipole moments and fundamental IR intensities calculated using quantum theory of atoms in molecules (QTAIM) parameters when compared with those obtained directly from the MP2/6-311++G(3d,3p) calculations and +/-0.05 D and 51.2 km mol(-1) when compared with the experimental values. Charge (C), charge flux (CF), and dipole flux (DF) contributions are reported for all the normal vibrations of these molecules. A large negative correlation coefficient of -0.83 is calculated between the charge flux and dipole flux contributions and indicates that electronic charge transfer from one side of the molecule to the other during vibrations is accompanied by a relaxation effect with electron density polarization in the opposite direction. The characteristic substituent effect that has been observed for experimental infrared intensity parameters and core electron ionization energies has been applied to the CCFDF/QTAIM parameters of F2CO, Cl2CO, F2CS, and Cl2CS. The individual atomic charge, atomic charge flux, and atomic dipole flux contributions are seen to obey the characteristic substituent effect equation just as accurately as the total dipole moment derivative. The CH, CF, and CCl stretching normal modes of these molecules are shown to have characteristic sets of charge, charge flux, and dipole flux contributions.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH.

PubMed

Wallace, Jason A; Shen, Jana K

2012-11-14

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pK(a) values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future.

Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

PubMed Central

Wallace, Jason A.; Shen, Jana K.

2012-01-01

Recent development of constant pH molecular dynamics (CpHMD) methods has offered promise for adding pH-stat in molecular dynamics simulations. However, until now the working pH molecular dynamics (pHMD) implementations are dependent in part or whole on implicit-solvent models. Here we show that proper treatment of long-range electrostatics and maintaining charge neutrality of the system are critical for extending the continuous pHMD framework to the all-atom representation. The former is achieved here by adding forces to titration coordinates due to long-range electrostatics based on the generalized reaction field method, while the latter is made possible by a charge-leveling technique that couples proton titration with simultaneous ionization or neutralization of a co-ion in solution. We test the new method using the pH-replica-exchange CpHMD simulations of a series of aliphatic dicarboxylic acids with varying carbon chain length. The average absolute deviation from the experimental pKa values is merely 0.18 units. The results show that accounting for the forces due to extended electrostatics removes the large random noise in propagating titration coordinates, while maintaining charge neutrality of the system improves the accuracy in the calculated electrostatic interaction between ionizable sites. Thus, we believe that the way is paved for realizing pH-controlled all-atom molecular dynamics in the near future. PMID:23163362

Fabrication and charge/energy-transfer study of 4,7-bis(4-triphenylamino)benzo- 2,1,3-thiadiazole/CuPc composite films

NASA Astrophysics Data System (ADS)

Zhu, Yuanyuan; Gu, Shuangxi; Wei, Xiao; Xue, Minzhao; Zhang, Qing; Sheng, Qiaorong; Liu, Yangang

2010-12-01

Composite films of 4,7-bis(4-triphenylamino)benzo-2,1,3-thiadiazole (TBT) and copper phthalocyanine (CuPc) are fabricated via protonation-coelectrophoretic deposition from nitromethane solutions of TBT/CuPc mixture in the presence of trifluoroacetic acid as a protonation reagent. A nanospheres-nanowires interpenetrating network structure is obtained when the molar percentage of TBT is 70%. Furthermore, the existence of TBT makes α-phased CuPc be partly transformed into the β-phase, and simultaneously, CuPc disorganizes the TBT unit cells. The blue shift on the absorption edge of TBT and the significant fluorescence quenching in the composite films indicate energy/charge transfer and donor-acceptor (D-A) heterojunction formation. Then these results are proved from another point of view: the mutual overlap of absorption and emission spectra of TBT and CuPc lead to a bidirectional Förster resonance energy transfer at the interface; the molecular energy levels calculated from the results of cyclic voltammetry theoretically determine that there exist a D-A heterojunction and charge transfer from TBT to CuPc. Finally, from the investigation of the field-induced surface photovoltage spectra, it can be concluded that this charge transfer results in efficient dissociation of the photoinduced excitons in the composite films, followed by the generation of a strong photovoltage response.

Discrete Element Modeling (DEM) of Triboelectrically Charged Particles: Revised Experiments

NASA Technical Reports Server (NTRS)

Hogue, Michael D.; Calle, Carlos I.; Curry, D. R.; Weitzman, P. S.

2008-01-01

In a previous work, the addition of basic screened Coulombic electrostatic forces to an existing commercial discrete element modeling (DEM) software was reported. Triboelectric experiments were performed to charge glass spheres rolling on inclined planes of various materials. Charge generation constants and the Q/m ratios for the test materials were calculated from the experimental data and compared to the simulation output of the DEM software. In this paper, we will discuss new values of the charge generation constants calculated from improved experimental procedures and data. Also, planned work to include dielectrophoretic, Van der Waals forces, and advanced mechanical forces into the software will be discussed.

Charge calculation studies done on a single walled carbon nanotube using MOPAC

NASA Astrophysics Data System (ADS)

Negi, S.; Bhartiya, Vivek Kumar; Chaturvedi, S.

2018-04-01

Dipole symmetry of induced charges on DWNTs are required for their application as a nanomotor. Earlier a molecular dynamics analysis was performed for a double-walled carbon-nanotube based motor driven by an externally applied sinusoidally varying electric field. One of the ways to get such a system is chemical or end functionalization, which promises to accomplish this specific and rare configuration of the induced charges on the surface of the carbon nanotube (CNT). CNTs are also a promising system for attaching biomolecules for bio-related applications. In an earlier work, ab initio calculations were done to study the electronic and structural properties of the groups -COOH, -OH, -NH2 and -CONH2 functionalized to an (8, 0) SWNT. The systems were shown to have a very stable interaction with the CNTs. The exterior surface of the SWNT is found to be reactive to NH2 (amidogen). In this work, charge calculations are done on a CNT using MOPAC, which is a semi empirical quantum chemistry software package. As a first step, we calculate the effect of NH2 functionalization to a (5,0) SWNT of infinite length. The symmetric charge distribution of the bare SWNT is observed to be disturbed on addition of a single NH2 in the close proximity of the SWNT. A net positive and opposite charge is observed to be induced on the opposite sides of the nanotube circumference, which is, in turn, imperative for the nanomotor applications. The minimum and maximum value of the charge on any atom is observed to increase from - 0.3 to 0.6 and from - 0.3 to - 1.8 electronic charge as compared to the bare SWNT. This fluctuation of the surface charge to larger values than bare CNT, can be attributed to the coulomb repulsion between NH2 and the rest of the charge on the surface which results into minimizing the total energy of the system. No such opposite polarity of charges are observed on adding NH2 to each ring of the SWNT implying addition of a single amidogen to be the most appropriate configuration to produce a DWNT configuration suited to act like a nanomotor.

An Alternative Proposal for the Graphical Representation of Anticolor Charge

NASA Astrophysics Data System (ADS)

Wiener, Gerfried J.; Schmeling, Sascha M.; Hopf, Martin

2017-11-01

We have developed a learning unit based on the Standard Model of particle physics, featuring novel typographic illustrations of elementary particles and particle systems. Since the unit includes antiparticles and systems of antiparticles, a visualization of anticolor charge was required. We propose an alternative to the commonly used complementary-color method, whereby antiparticles and antiparticle systems are identified through the use of stripes instead of a change in color. We presented our proposal to high school students and physics teachers, who evaluated it to be a more helpful way of distinguishing between color charge and anticolor charge.

42 CFR 489.31 - Allowable charges: Blood.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 42 Public Health 5 2010-10-01 2010-10-01 false Allowable charges: Blood. 489.31 Section 489.31... Allowable charges: Blood. (a) Limitations on charges. (1) A provider may charge the beneficiary (or other person on his or her behalf) only for the first three pints of blood or units of packed red cells...

42 CFR 489.31 - Allowable charges: Blood.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 42 Public Health 5 2011-10-01 2011-10-01 false Allowable charges: Blood. 489.31 Section 489.31... Allowable charges: Blood. (a) Limitations on charges. (1) A provider may charge the beneficiary (or other person on his or her behalf) only for the first three pints of blood or units of packed red cells...

42 CFR 489.31 - Allowable charges: Blood.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 42 Public Health 5 2012-10-01 2012-10-01 false Allowable charges: Blood. 489.31 Section 489.31... Allowable charges: Blood. (a) Limitations on charges. (1) A provider may charge the beneficiary (or other person on his or her behalf) only for the first three pints of blood or units of packed red cells...

42 CFR 489.31 - Allowable charges: Blood.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 42 Public Health 5 2014-10-01 2014-10-01 false Allowable charges: Blood. 489.31 Section 489.31... Allowable charges: Blood. (a) Limitations on charges. (1) A provider may charge the beneficiary (or other person on his or her behalf) only for the first three pints of blood or units of packed red cells...

42 CFR 489.31 - Allowable charges: Blood.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 42 Public Health 5 2013-10-01 2013-10-01 false Allowable charges: Blood. 489.31 Section 489.31... Allowable charges: Blood. (a) Limitations on charges. (1) A provider may charge the beneficiary (or other person on his or her behalf) only for the first three pints of blood or units of packed red cells...

A simple method for the fast calculation of charge redistribution of solutes in an implicit solvent model

NASA Astrophysics Data System (ADS)

Dias, L. G.; Shimizu, K.; Farah, J. P. S.; Chaimovich, H.

2002-09-01

We propose and demonstrate the usefulness of a method, defined as generalized Born electronegativity equalization method (GBEEM) to estimate solvent-induced charge redistribution. The charges obtained by GBEEM, in a representative series of small organic molecules, were compared to PM3-CM1 charges in vacuum and in water. Linear regressions with appropriate correlation coefficients and standard deviations between GBEEM and PM3-CM1 methods were obtained ( R=0.94,SD=0.15, Ftest=234, N=32, in vacuum; R=0.94,SD=0.16, Ftest=218, N=29, in water). In order to test the GBEEM response when intermolecular interactions are involved we calculated a water dimer in dielectric water using both GBEEM and PM3-CM1 and the results were similar. Hence, the method developed here is comparable to established calculation methods.

Model for the Operation of a Monolayer MoS2 Thin-Film Transistor with Charges Trapped near the Channel Interface

NASA Astrophysics Data System (ADS)

Hur, Ji-Hyun; Park, Junghak; Kim, Deok-kee; Jeon, Sanghun

2017-04-01

We propose a model that describes the operation characteristics of a two-dimensional electron gas (2DEG) in a monolayer transition-metal dichalcogenide thin-film transistor (TFT) having trapped charges near the channel interface. We calculate the drift mobility of the carriers scattered by charged defects located in the channel or near the channel interfaces. The calculated drift mobility is a function of the 2DEG areal density of interface traps. Finally, we calculate the model transfer (ID-VG S ) and output (ID-VS D ) characteristics and verify them by comparing with the experimental results performed with monolayer MoS2 TFTs. We find the modeled results to be excellently consistent with the experiments. This proposed model can be utilized for measuring the interface-trapped charge and trap site densities from the measured transfer curves directly, avoiding more complicated and expensive measurement methods.

Matter and charge distributions of 6He and 5,6,7,9Li within the dynamic-correlation model

NASA Astrophysics Data System (ADS)

Tomaselli, M.; Hjorth-Jensen, M.; Fritzsche, S.; Egelhof, P.; Neumaier, S. R.; Mutterer, M.; Kühl, T.; Dax, A.; Wang, H.

2000-12-01

The matter and the charge distributions of the 6He and 5,6,7,9Li isotopes are investigated within the dynamic-correlation model (DCM) which describes the ground states of light nuclei in terms of microscopic correlated clusters: the valence particles and the intrinsic vacuum states. The amplitudes of these mixed-mode wave functions are calculated in the framework of nonperturbative solutions of the equation of motion method (EOMM). The matter and charge mean square radii are in good agreement with experimental results. The calculated matter distribution of the 6He nucleus is characterized by a halo structure less pronounced than that calculated by the three cluster models. The charge distribution of 6Li reproduces well the electron scattering data. Good agreement with experimental data has been also achieved for the proton scattering cross sections of p-6He at an energy of 0.7 GeV/nucleon.

Influence of constitution and charge on radical pairing interactions in tris-radical tricationic complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheng, Chuyang; Cheng, Tao; Xiao, Hai

The results of a systematic investigation of trisradical tricationic complexes formed between cyclobis-(paraquat-p-phenylene) bisradical dicationic (CBPQT 2 (•+)) rings and a series of 18 dumbbells, containing centrally located 4,4'-bipyridinium radical cationic (BIPY •+) units within oligomethylene chains terminated for the most part by charged 3,5-dimethylpyridinium (PY +) and/or neutral 3,5- dimethylphenyl (PH) groups, are reported. The complexes were obtained by treating equimolar amounts of the CBPQT 4+ ring and the dumbbells containing BIPY 2+ units with zinc dust in acetonitrile solutions. Whereas UV–Vis–NIR spectra revealed absorption bands centered on ca. 1100 nm with quite different intensities for the 1:1 complexesmore » depending on the constitutions and charges on the dumbbells, titration experiments showed that the association constants (K a) for complex formation vary over a wide range, from 800 M–1 for the weakest to 180 000 M –1 for the strongest. While Coulombic repulsions emanating from PY + groups located at the ends of some of the dumbbells undoubtedly contribute to the destabilization of the trisradical tricationic complexes, solid-state superstructures support the contention that those dumbbells with neutral PH groups at the ends of flexible and appropriately constituted links to the BIPY •+ units stand to gain some additional stabilization from C–H···π interactions between the CBPQT 2(•+) rings and the PH termini on the dumbbells. The findings reported in this Article demonstrate how structural changes implemented remotely from the BIPY •+ units influence their non-covalent bonding interactions with CBPQT 2(•+) rings. Different secondary effects (Coulombic repulsions versus C–H···π interactions) are uncovered, and their contributions to both binding strengths associated with trisradical interactions and the kinetics of associations and dissociations are discussed at some length, supported by extensive DFT calculations at the M06-D3 level. Lastly, a fundamental understanding of molecular recognition in radical complexes has relevance when it comes to the design and synthesis of non-equilibrium systems.« less

Influence of constitution and charge on radical pairing interactions in tris-radical tricationic complexes

DOE PAGES

Cheng, Chuyang; Cheng, Tao; Xiao, Hai; ...

2016-07-06

The results of a systematic investigation of trisradical tricationic complexes formed between cyclobis-(paraquat-p-phenylene) bisradical dicationic (CBPQT 2 (•+)) rings and a series of 18 dumbbells, containing centrally located 4,4'-bipyridinium radical cationic (BIPY •+) units within oligomethylene chains terminated for the most part by charged 3,5-dimethylpyridinium (PY +) and/or neutral 3,5- dimethylphenyl (PH) groups, are reported. The complexes were obtained by treating equimolar amounts of the CBPQT 4+ ring and the dumbbells containing BIPY 2+ units with zinc dust in acetonitrile solutions. Whereas UV–Vis–NIR spectra revealed absorption bands centered on ca. 1100 nm with quite different intensities for the 1:1 complexesmore » depending on the constitutions and charges on the dumbbells, titration experiments showed that the association constants (K a) for complex formation vary over a wide range, from 800 M–1 for the weakest to 180 000 M –1 for the strongest. While Coulombic repulsions emanating from PY + groups located at the ends of some of the dumbbells undoubtedly contribute to the destabilization of the trisradical tricationic complexes, solid-state superstructures support the contention that those dumbbells with neutral PH groups at the ends of flexible and appropriately constituted links to the BIPY •+ units stand to gain some additional stabilization from C–H···π interactions between the CBPQT 2(•+) rings and the PH termini on the dumbbells. The findings reported in this Article demonstrate how structural changes implemented remotely from the BIPY •+ units influence their non-covalent bonding interactions with CBPQT 2(•+) rings. Different secondary effects (Coulombic repulsions versus C–H···π interactions) are uncovered, and their contributions to both binding strengths associated with trisradical interactions and the kinetics of associations and dissociations are discussed at some length, supported by extensive DFT calculations at the M06-D3 level. Lastly, a fundamental understanding of molecular recognition in radical complexes has relevance when it comes to the design and synthesis of non-equilibrium systems.« less

Energetics and Self-Assembly of Amphipathic Peptide Pores in Lipid Membranes

PubMed Central

Zemel, Assaf; Fattal, Deborah R.; Ben-Shaul, Avinoam

2003-01-01

We present a theoretical study of the energetics, equilibrium size, and size distribution of membrane pores composed of electrically charged amphipathic peptides. The peptides are modeled as cylinders (mimicking α-helices) carrying different amounts of charge, with the charge being uniformly distributed over a hydrophilic face, defined by the angle subtended by polar amino acid residues. The free energy of a pore of a given radius, R, and a given number of peptides, s, is expressed as a sum of the peptides' electrostatic charging energy (calculated using Poisson-Boltzmann theory), and the lipid-perturbation energy associated with the formation of a membrane rim (which we model as being semitoroidal) in the gap between neighboring peptides. A simple phenomenological model is used to calculate the membrane perturbation energy. The balance between the opposing forces (namely, the radial free energy derivatives) associated with the electrostatic free energy that favors large R, and the membrane perturbation term that favors small R, dictates the equilibrium properties of the pore. Systematic calculations are reported for circular pores composed of various numbers of peptides, carrying different amounts of charge (1–6 elementary, positive charges) and characterized by different polar angles. We find that the optimal R's, for all (except, possibly, very weakly) charged peptides conform to the “toroidal” pore model, whereby a membrane rim larger than ∼1 nm intervenes between neighboring peptides. Only weakly charged peptides are likely to form “barrel-stave” pores where the peptides essentially touch one another. Treating pore formation as a two-dimensional self-assembly phenomenon, a simple statistical thermodynamic model is formulated and used to calculate pore size distributions. We find that the average pore size and size polydispersity increase with peptide charge and with the amphipathic polar angle. We also argue that the transition of peptides from the adsorbed to the inserted (membrane pore) state is cooperative and thus occurs rather abruptly upon a change in ambient conditions. PMID:12668433

Vacuum Potentials for the Two Only Permanent Free Particles, Proton and Electron. Pair Productions

NASA Astrophysics Data System (ADS)

Zheng-Johansson, J. X.

2012-02-01

The two only species of isolatable, smallest, or unit charges +e and -e present in nature interact with the universal vacuum in a polarisable dielectric representation through two uniquely defined vacuum potential functions. All of the non-composite subatomic particles containing one-unit charges, +e or -e, are therefore formed in terms of the IED model of the respective charges, of zero rest masses, oscillating in either of the two unique vacuum potential fields, together with the radiation waves of their own charges. In this paper we give a first principles treatment of the dynamics of charge in a dielectric vacuum, based on which, combined with solutions for the radiation waves obtained previously, we subsequently derive the vacuum potential function for a given charge q, which we show to be quadratic and consist each of quantised potential levels, giving therefore rise to quantised characteristic oscillation frequencies of the charge and accordingly quantised, sharply-defined masses of the IED particles. By further combining with relevant experimental properties as input information, we determine the IED particles built from the charges +e, -e at their first excited states in the respective vacuum potential wells to be the proton and the electron, the observationally two only stable (permanently lived) and "free" particles containing one-unit charges. Their antiparticles as produced in pair productions can be accordingly determined. The characteristics of all of the other more energetic single-charged non-composite subatomic particles can also be recognised. We finally discuss the energy condition for pair production, which requires two successive energy supplies to (1) first disintegrate the bound pair of vaculeon charges +e, -e composing a vacuuon of the vacuum and (2) impart masses to the disintegrated charges.

Sorption of perfluoroalkyl substances (PFASs) to an organic soil horizon - Effect of cation composition and pH.

PubMed

Campos Pereira, Hugo; Ullberg, Malin; Kleja, Dan Berggren; Gustafsson, Jon Petter; Ahrens, Lutz

2018-09-01

Accurate prediction of the sorption of perfluoroalkyl substances (PFASs) in soils is essential for environmental risk assessment. We investigated the effect of solution pH and calculated soil organic matter (SOM) net charge on the sorption of 14 PFASs onto an organic soil as a function of pH and added concentrations of Al 3+ , Ca 2+ and Na + . Often, the organic C-normalized partitioning coefficients (K OC ) showed a negative relationship to both pH (Δlog K OC /ΔpH = -0.32 ± 0.11 log units) and the SOM bulk net negative charge (Δlog K OC  = -1.41 ± 0.40 per log unit mol c g -1 ). Moreover, perfluorosulfonic acids (PFSAs) sorbed more strongly than perfluorocarboxylic acids (PFCAs) and the PFAS sorption increased with increasing perfluorocarbon chain length with 0.60 and 0.83 log K OC units per CF 2 moiety for C 3 -C 10 PFCAs and C 4 , C 6 , and C 8 PFSAs, respectively. The effects of cation treatment and SOM bulk net charge were evident for many PFASs with low to moderate sorption (C 5 -C 8 PFCAs and C 6 PFSA). However for the most strongly sorbing and most long-chained PFASs (C 9 -C 11 and C 13 PFCAs, C 8 PFSA and perfluorooctane sulfonamide (FOSA)), smaller effects of cations were seen, and instead sorption was more strongly related to the pH value. This suggests that the most long-chained PFASs, similar to other hydrophobic organic compounds, are preferentially sorbed to the highly condensed domains of the humin fraction, while shorter-chained PFASs are bound to a larger extent to humic and fulvic acid, where cation effects are significant. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Characterization of Intermediate Oxidation States in CO2 Activation

NASA Astrophysics Data System (ADS)

Dodson, Leah G.; Thompson, Michael C.; Weber, J. Mathias

2018-04-01

Redox chemistry during the activation of carbon dioxide involves changing the charge state in a CO2 molecular unit. However, such changes are usually not well described by integer formal charges, and one can think of COO functional units as being in intermediate oxidation states. In this article, we discuss the properties of CO2 and CO2-based functional units in various charge states. Besides covering isolated CO2 and its ions, we describe the CO2-based ionic species formate, oxalate, and carbonate. Finally, we provide an overview of CO2-based functional groups and ligands in clusters and metal-organic complexes.

77 FR 21775 - Risk Adjustment Meeting-May 7, 2012 and May 8, 2012

Federal Register 2010, 2011, 2012, 2013, 2014

2012-04-11

... notice announces a meeting on the risk adjustment program, which is open to the public. The purpose of... plan average actuarial risk, calculation of payments and charges, data collection approach, and the..., calculation of payments and charges, data collection approach, and the schedule for running risk adjustment...

Molecular Modeling in Drug Design for the Development of Organophosphorus Antidotes/Prophylactics.

DTIC Science & Technology

1985-08-01

10 1. INTERFACING OF PROGRAMS ......................... 10 2. PARAMETERIZATION OF ALLINGERS MM2 PROGRAM ....... 11 3. MUSCARINIC AGONISTS...CALCULATION OF PARTIAL CHARGES ..................... 45 10. DERIVATIONOF ELECTROSTATIC POTENTIAL CONTOURS... 53 CONCLUSIONS...60 APPENDIX A - MNDO CHARGE CALCULATIONS ..................... 62 6mwwm &&A-Q- 5.- FIGURES PAGE FIGURE 1 - CHOLINERGIC RECEPTOR MODEL OF KIER

Water equivalent thickness values of materials used in beams of protons, helium, carbon and iron ions.

PubMed

Zhang, Rui; Taddei, Phillip J; Fitzek, Markus M; Newhauser, Wayne D

2010-05-07

Heavy charged particle beam radiotherapy for cancer is of increasing interest because it delivers a highly conformal radiation dose to the target volume. Accurate knowledge of the range of a heavy charged particle beam after it penetrates a patient's body or other materials in the beam line is very important and is usually stated in terms of the water equivalent thickness (WET). However, methods of calculating WET for heavy charged particle beams are lacking. Our objective was to test several simple analytical formulas previously developed for proton beams for their ability to calculate WET values for materials exposed to beams of protons, helium, carbon and iron ions. Experimentally measured heavy charged particle beam ranges and WET values from an iterative numerical method were compared with the WET values calculated by the analytical formulas. In most cases, the deviations were within 1 mm. We conclude that the analytical formulas originally developed for proton beams can also be used to calculate WET values for helium, carbon and iron ion beams with good accuracy.

Water equivalent thickness values of materials used in beams of protons, helium, carbon and iron ions

PubMed Central

Zhang, Rui; Taddei, Phillip J; Fitzek, Markus M; Newhauser, Wayne D

2010-01-01

Heavy charged particle beam radiotherapy for cancer is of increasing interest because it delivers a highly conformal radiation dose to the target volume. Accurate knowledge of the range of a heavy charged particle beam after it penetrates a patient’s body or other materials in the beam line is very important and is usually stated in terms of the water equivalent thickness (WET). However, methods of calculating WET for heavy charged particle beams are lacking. Our objective was to test several simple analytical formulas previously developed for proton beams for their ability to calculate WET values for materials exposed to beams of protons, helium, carbon and iron ions. Experimentally measured heavy charged particle beam ranges and WET values from an iterative numerical method were compared with the WET values calculated by the analytical formulas. Inmost cases, the deviations were within 1 mm. We conclude that the analytical formulas originally developed for proton beams can also be used to calculate WET values for helium, carbon and iron ion beams with good accuracy. PMID:20371908

Self-consistent field calculations of conductance through conjugated molecules at finite bias

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Stafström, Sven

2001-03-01

Conductance through conjugated molecules have previously been calculated for a large number of systems using the Landauer formula but only a few calculations have included charging effects. In this study we present calculations in the mean field approximation of the conductance of metal-molecule-metal systems using two different kinds of molecules for a large number of configurations and applied biases. The molecules are described in the Pariser-Parr Pople model. Current-voltage (I-V) characteristics and charge distribution of the molecule connected by one dimensional leads to reservoirs is solved within the Hartree-Fock approximation. Charging of the molecule occurs when the chemical potential of the reservoirs approach the resonant tunneling levels. The ensuing potential difference, due to the charging, shifts the tunneling peaks which affects the I-V curves considerably. Asymmetrical interaction with the metal leads, e.g. molecule on a metal surface contacted with an STM-tip, also give asymmetrical I-V curves where the potential of the molecule is shown to more closely follow the potential of the surface. Negative differential conductance is discussed in systems consisting of two weakly coupled molecules.

Insights into water-mediated ion clustering in aqueous CaSO4 solutions: pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations.

PubMed

Li, Hui-Ji; Yan, Dan; Cai, Hou-Qin; Yi, Hai-Bo; Min, Xiao-Bo; Xia, Fei-Fei

2017-05-10

The molecular structure of growth units building crystals is a fundamental issue in the crystallization processes from aqueous solutions. In this work, a systematic investigation of pre-nucleation clusters and their hydration characteristics in aqueous CaSO 4 solutions was performed using ab initio calculations and molecular dynamics (MD) simulations. The results of ab initio calculations and MD simulations indicate that the dominant species in aqueous CaSO 4 solutions are monodentate ion-associated structures. Compared with charged ion clusters, neutral clusters are more likely to be present in an aqueous CaSO 4 solution. Neutral (CaSO 4 ) m clusters are probably the growth units involved in the pre-nucleation or crystallization processes. Meanwhile, hydration behavior around ion associated species in aqueous CaSO 4 solutions plays an important role in related phase/polymorphism selections. Upon ion clustering, the residence of some water molecules around Ca 2+ in ion-associated species is weakened while that of some bridging waters is enhanced due to dual interaction by Ca 2+ and SO 4 2- . Some phase/polymorphism selections can be achieved in aqueous CaSO 4 solutions by controlling the hydration around pre-nucleation clusters. Moreover, the association trend between calcium and sulfate is found to be relatively strong, which hints at the low solubility of calcium sulfate in water.

Central depression of nuclear charge density distribution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chu Yanyun; Ren Zhongzhou; Center of Theoretical Nuclear Physics, National Laboratory of Heavy-Ion Accelerator, Lanzhou 730000

The center-depressed nuclear charge distributions are investigated with the parametrized distribution and the relativistic mean-field theory, and their corresponding charge form factors are worked out with the phase shift analysis method. The central depression of nuclear charge distribution of {sup 46}Ar and {sup 44}S is supported by the relativistic mean-field calculation. According to the calculation, the valence protons in {sup 46}Ar and {sup 44}S prefer to occupy the 1d{sub 3/2} state rather than the 2s{sub 1/2} state, which is different from that in the less neutron-rich argon and sulfur isotopes. As a result, the central proton densities of {sup 46}Armore » and {sup 44}S are highly depressed, and so are their central charge densities. The charge form factors of some argon and sulfur isotopes are presented, and the minima of the charge form factors shift upward and inward when the central nuclear charge distributions are more depressed. Besides, the effect of the central depression on the charge form factors is studied with a parametrized distribution, when the root-mean-square charge radii remain constant.« less

Accurate image-charge method by the use of the residue theorem for core-shell dielectric sphere

NASA Astrophysics Data System (ADS)

Fu, Jing; Xu, Zhenli

2018-02-01

An accurate image-charge method (ICM) is developed for ionic interactions outside a core-shell structured dielectric sphere. Core-shell particles have wide applications for which the theoretical investigation requires efficient methods for the Green's function used to calculate pairwise interactions of ions. The ICM is based on an inverse Mellin transform from the coefficients of spherical harmonic series of the Green's function such that the polarization charge due to dielectric boundaries is represented by a series of image point charges and an image line charge. The residue theorem is used to accurately calculate the density of the line charge. Numerical results show that the ICM is promising in fast evaluation of the Green's function, and thus it is useful for theoretical investigations of core-shell particles. This routine can also be applicable for solving other problems with spherical dielectric interfaces such as multilayered media and Debye-Hückel equations.

Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals - II. Application to Fe2+ --> Ti4+ charge transfer transitions in oxides and silicates

USGS Publications Warehouse

Sherman, David M.

1987-01-01

A molecular orbital description, based on Xα-Scattered wave calculations on a (FeTiO10)14− cluster, is given for Fe2+ → Ti4+ charge transfer transitions in minerals. The calculated energy for the lowest Fe2+ → Ti4+ metal-metal charge transfer transition is 18040 cm−1 in reasonable agreement with energies observed in the optical spectra of Fe-Ti oxides and silicates. As in the case of Fe2+ → Fe3+ charge transfer in mixed-valence iron oxides and silicates, Fe2+ → Ti4+ charge transfer is associated with Fe-Ti bonding across shared polyhedral edges. Such bonding results from the overlap of the Fe(t 2g ) and Ti(t 2g ) 3d orbitals.

Dipole and Coulomb forces in electron capture dissociation and electron transfer dissociation mass spectroscopy.

PubMed

Świerszcz, Iwona; Skurski, Piotr; Simons, Jack

2012-02-23

Ab initio electronic structure calculations were performed on a doubly charged polypeptide model H(+)-Lys(Ala)(19)-CO-CH(NH(2))-CH(2)-SS-CH(2)-(NH(2))CH-CO-(Ala)(19)-Lys-H(+) consisting of a C-terminal protonated Lys followed by a 19-Ala α-helix with a 20th Ala-like unit whose side chain is linked by a disulfide bond to a corresponding Ala-like unit connected to a second 19-Ala α-helix terminated by a second C-terminal-protonated Lys. The Coulomb potentials arising from the two charged Lys residues and dipole potentials arising from the two oppositely directed 72 D dipoles of the α-helices act to stabilize the SS bond's σ* orbital. The Coulomb potentials provide stabilization of 1 eV, while the two large dipoles generate an additional 4 eV. Such stabilization allows the SS σ* orbital to attach an electron and thereby generate disulfide bond cleavage products. Although calculations are performed only on SS bond cleavage, discussion of N-C(α) bond cleavage caused by electron attachment to amide π* orbitals is also presented. The magnitudes of the stabilization energies as well as the fact that they arise from Coulomb and dipole potentials are supported by results on a small model system consisting of a H(3)C-SS-CH(3) molecule with positive and negative fractional point charges to its left and right designed to represent (i) two positive charges ca. 32 Å distant (i.e., the two charged Lys sites of the peptide model) and (ii) two 72 D dipoles (i.e., the two α-helices). Earlier workers suggested that internal dipole forces in polypeptides could act to guide incoming free electrons (i.e., in electron capture dissociation (ECD)) toward the positive end of the dipole and thus affect the branching ratios for cleaving various bonds. Those workers argued that, because of the huge mass difference between an anion donor and a free electron, internal dipole forces would have a far smaller influence over the trajectory of a donor (i.e., in electron transfer dissociation (ETD)). The present findings suggest that, in addition to their effects on guiding electron or donor trajectories, dipole potentials (in combination with Coulomb potentials) also alter the energies of SS σ* and amide π* orbitals, which then affects the ability of these orbitals to bind an electron. Thus, both by trajectory-guiding and by orbital energy stabilization, Coulomb and dipole potentials can have significant influences on the branching ratios of ECD and ETC in which disulfide or N-C(α) bonds are cleaved. © 2012 American Chemical Society

The nature of the [TTF]˙+···[TTF]˙+ interactions in the [TTF]2(2+) dimers embedded in charged [3]catenanes: room-temperature multicenter long bonds.

PubMed

Capdevila-Cortada, Marçal; Novoa, Juan J

2012-04-23

The properties of tetrathiafulvalene dimers ([TTF](2)(2+)) and the functionalized ring-shaped bispropargyl (BPP)-functionalized TTF dimers, [BPP-TTF](2)(2+), found at room temperature in charged [3]catenanes, were evaluated by M06L calculations. The results showed that their isolated [TTF](2)(2+) and [BPP-TTF](2)(2+) dimers are energetically unstable towards dissociation. When enclosed in the 4(+)-charged central cyclophane ring of charged [3]catenanes (CBPQT(4+)), [TTF](2)(2+) and [BPP-TTF](2)(2+) dimers are also energetically unstable with respect to leaving the CBPQT(4+) ring; since the barrier for the exiting process is only about 3 kcal mol(-1), that is, within the reach of thermal energies at room temperature (neutral [TTF](2)(0) dimers are stable within the CBPQT(4+) ring). However, the [BPP-TTF](2)(2+) dimers in charged [3]catenanes cannot exit, because this would imply breaking the covalent bonds of the BPP-TTF(+) macrocycle. Finally, it was shown that the [TTF](2)(2+), [BPP-TTF](2)(2+) dimers, and charged [3]catenanes are energetically stable in solution and in crystals of their salts, in the first case due to the interactions with the solvent, and in the second case mostly due to cation-anion interactions. In these environmental conditions at room temperature the TTF units of the [BPP-TTF](2)(2+) dimers make short contacts, thus allowing their SOMO orbitals to overlap: a room-temperature multicenter long bond is formed, similar to those previously found in other [TTF](2)(2+) salts and their solutions. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of a microprocessor controller for stand-alone photovoltaic power systems

NASA Technical Reports Server (NTRS)

Millner, A. R.; Kaufman, D. L.

1984-01-01

A controller for stand-alone photovoltaic systems has been developed using a low power CMOS microprocessor. It performs battery state of charge estimation, array control, load management, instrumentation, automatic testing, and communications functions. Array control options are sequential subarray switching and maximum power control. A calculator keypad and LCD display provides manual control, fault diagnosis and digital multimeter functions. An RS-232 port provides data logging or remote control capability. A prototype 5 kW unit has been built and tested successfully. The controller is expected to be useful in village photovoltaic power systems, large solar water pumping installations, and other battery management applications.

A cosmic Ray Muon Experiment: a Way to Teach Standard Model of Particles at Community Colleges

NASA Astrophysics Data System (ADS)

Barazandeh, C.; Gutarra-Leon, A.; Rivas, R.; Glaser, H.; Majewski, W.

2016-11-01

This experiment is an example of research for early undergraduate students and of its benefits and challenges as an accessible strategy for community colleges, in the spirit of the report on improving undergraduate STEM education from the US President's Council of Advisors on Science and Technology. The goals of this project include measuring average low- energy muon flux, day/night flux difference, time dilation, energy spectra of electrons and muons in arbitrary units, muon decay curve, average lifetime of muons. From the lifetime data we calculate the weak coupling constant gw, electric charge e and the Higgs energy density.

Method for computationally efficient design of dielectric laser accelerator structures

DOE PAGES

Hughes, Tyler; Veronis, Georgios; Wootton, Kent P.; ...

2017-06-22

Here, dielectric microstructures have generated much interest in recent years as a means of accelerating charged particles when powered by solid state lasers. The acceleration gradient (or particle energy gain per unit length) is an important figure of merit. To design structures with high acceleration gradients, we explore the adjoint variable method, a highly efficient technique used to compute the sensitivity of an objective with respect to a large number of parameters. With this formalism, the sensitivity of the acceleration gradient of a dielectric structure with respect to its entire spatial permittivity distribution is calculated by the use of onlymore » two full-field electromagnetic simulations, the original and ‘adjoint’. The adjoint simulation corresponds physically to the reciprocal situation of a point charge moving through the accelerator gap and radiating. Using this formalism, we perform numerical optimizations aimed at maximizing acceleration gradients, which generate fabricable structures of greatly improved performance in comparison to previously examined geometries.« less

Inserting Thienyl Linkers into Conjugated Molecules for Efficient Multilevel Electronic Memory: A New Understanding of Charge-Trapping in Organic Materials.

PubMed

Li, Yang; Li, Hua; He, Jinghui; Xu, Qingfeng; Li, Najun; Chen, Dongyun; Lu, Jianmei

2016-03-18

The practical application of organic memory devices requires low power consumption and reliable device quality. Herein, we report that inserting thienyl units into D-π-A molecules can improve these parameters by tuning the texture of the film. Theoretical calculations revealed that introducing thienyl π bridges increased the planarity of the molecular backbone and extended the D-A conjugation. Thus, molecules with more thienyl spacers showed improved stacking and orientation in the film state relative to the substrates. The corresponding sandwiched memory devices showed enhanced ternary memory behavior, with lower threshold voltages and better repeatability. The conductive switching and variation in the performance of the memory devices were interpreted by using an extended-charge-trapping mechanism. Our study suggests that judicious molecular engineering can facilitate control of the orientation of the crystallite in the solid state to achieve superior multilevel memory performance. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Kinetic mechanism for reversible structural transition in MoTe2 induced by excess charge carriers

NASA Astrophysics Data System (ADS)

Rubel, O.

2018-06-01

Kinetic of a reversible structural transition between insulating (2H) and metallic (1T ') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural transition is the energy gained by transferring excess electrons from the bottom of the conduction band to lower energy gapless states in the metallic phase as have been noticed in earlier studies. The corresponding structural transformation involves dissociation of Mo-Te bonds (one per formula unit), which results in a kinetic energy barrier of 0.83 eV. The transformation involves a consecutive movement of atoms similar to a domain wall motion. The presence of excess charge carriers modifies not only the total energy of the initial and final states, but also lowers an energy of the transition state. An experimentally observed hysteresis in the switching process can be attributed to changes in the kinetic energy barrier due to its dependence on the excess carrier density.

Low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene

NASA Astrophysics Data System (ADS)

Hu, Bo

2015-08-01

Based on semiclassical Boltzamnn transport theory in random phase approximation, we develop a theoretical model to investigate low-temperature carrier transport properties in relatively high doped bilayer graphene. In the presence of both electron-hole puddles and band gap induced by charged impurities, we calculate low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene. Our calculated conductivity results are in excellent agreement with published experimental data in all compensated gate voltage regime of study by using potential fluctuation parameter as only one free fitting parameter, indicating that both electron-hole puddles and band gap induced by charged impurities play an important role in carrier transport. More importantly, we also find that the conductivity not only depends strongly on the total charged impurity density, but also on the top layer charged impurity density, which is different from that obtained by neglecting the opening of band gap, especially for bilayer graphene with high top layer charged impurity density.

Charge transfer in low-energy collisions of H with He+ and H+ with He in excited states

NASA Astrophysics Data System (ADS)

Loreau, J.; Ryabchenko, S.; Muñoz Burgos, J. M.; Vaeck, N.

2018-04-01

The charge transfer process in collisions of excited (n = 2, 3) hydrogen atoms with He+ and in collisions of excited helium atoms with H+ is studied theoretically. A combination of a fully quantum-mechanical method and a semi-classical approach is employed to calculate the charge-exchange cross sections at collision energies from 0.1 eV u‑1 up to 1 keV u‑1. These methods are based on accurate ab initio potential energy curves and non-adiabatic couplings for the molecular ion HeH+. Charge transfer can occur either in singlet or in triplet states, and the differences between the singlet and triplet spin manifolds are discussed. The dependence of the cross section on the quantum numbers n and l of the initial state is demonstrated. The isotope effect on the charge transfer cross sections, arising at low collision energy when H is substituted by D or T, is investigated. Rate coefficients are calculated for all isotopes up to 106 K. Finally, the impact of the present calculations on models of laboratory plasmas is discussed.

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlapmore » matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Angstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.« less

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings.

PubMed

Pavanello, Michele; Van Voorhis, Troy; Visscher, Lucas; Neugebauer, Johannes

2013-02-07

Quantum-mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those charge transfer excitations that take place between non-covalently bound molecules. In particular, we present a method that scales linearly with the number of non-covalently bound molecules in the system and is based on a two-pronged approach: The molecular electronic structure of broken-symmetry charge-localized states is obtained with the frozen density embedding formulation of subsystem density-functional theory; subsequently, in a post-SCF calculation, the full-electron Hamiltonian and overlap matrix elements among the charge-localized states are evaluated with an algorithm which takes full advantage of the subsystem DFT density partitioning technique. The method is benchmarked against coupled-cluster calculations and achieves chemical accuracy for the systems considered for intermolecular separations ranging from hydrogen-bond distances to tens of Ångstroms. Numerical examples are provided for molecular clusters comprised of up to 56 non-covalently bound molecules.

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

NASA Astrophysics Data System (ADS)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

a Movable Charging Unit for Green Mobility

NASA Astrophysics Data System (ADS)

ElBanhawy, E. Y.; Nassar, K.

2013-05-01

Battery swapping of electric vehicles (EVs) matter appears to be the swiftest and most convenient to users. The existence of swapping stations increases the feasibility of distributed energy storage via the electric grid. However, it is a cost-prohibitive way of charging. Early adaptors' preferences of /perceptions about EV system in general, has its inflectional effects on potential users hence the market penetration level. Yet, the charging matter of electric batteries worries the users and puts more pressure on them with the more rigorous planning-ahead they have to make prior to any trip. This paper presents a distinctive way of charging. It aims at making the overall charging process at ease. From a closer look into the literature, most of EVs' populations depend on domestic charge. Domestic charging gives them more confidence and increases the usability factor of the EV system. Nevertheless, they still need to count on the publically available charging points to reach their destination(s). And when it comes to multifamily residences, it becomes a thorny problem as these apartments do not have a room for charging outlets. Having said the irritating charging time needed to fatten the batteries over the day and the minimal average mileage drove daily, hypothetically, home delivery charging (Movable Charging Unit-MCU) would be a stupendous solution. The paper discusses the integration of shortest path algorithm problem with the information about EV users within a metropolitan area, developing an optimal route for a charging unit. This MCU delivers charging till homes whether by swapping batteries or by fast charging facility. Information about users is to be provided by the service provider of the neighbourhood, which includes charging patterns (timing, power capacity). This problem lies under the shortest path algorithms problem. It provides optimal route of charging that in return shall add more reliability and usability values and alleviate the charging/ limited range / daily planning anxieties. The model is in a very preliminary stage of development, future work is needed to elaborate on the model and developing a complete feasibility study.

Device and Method for Continuously Equalizing the Charge State of Lithium Ion Battery Cells

NASA Technical Reports Server (NTRS)

Schwartz, Paul D. (Inventor); Roufberg, Lewis M. (Inventor); Martin, Mark N. (Inventor)

2015-01-01

A method of equalizing charge states of individual cells in a battery includes measuring a previous cell voltage for each cell, measuring a previous shunt current for each cell, calculating, based on the previous cell voltage and the previous shunt current, an adjusted cell voltage for each cell, determining a lowest adjusted cell voltage from among the calculated adjusted cell voltages, and calculating a new shunt current for each cell.

40 CFR Appendix B to Subpart E of... - Federal Guidelines-User Charges for Operation and Maintenance of Publicly Owned Treatment Works

Code of Federal Regulations, 2014 CFR

2014-07-01

... characteristics; i.e., levels of biochemical oxygen demand, suspended solids, etc. Each class is then assigned its... all users per unit of time. Bc = O&M cost for treatment of a unit of biochemical oxygen demand (BOD... only in cases where the water charge is based on a constant cost per unit of consumption. [39 FR 5270...

40 CFR Appendix B to Subpart E of... - Federal Guidelines-User Charges for Operation and Maintenance of Publicly Owned Treatment Works

Code of Federal Regulations, 2012 CFR

2012-07-01

... characteristics; i.e., levels of biochemical oxygen demand, suspended solids, etc. Each class is then assigned its... all users per unit of time. Bc = O&M cost for treatment of a unit of biochemical oxygen demand (BOD... only in cases where the water charge is based on a constant cost per unit of consumption. [39 FR 5270...

40 CFR Appendix B to Subpart E of... - Federal Guidelines-User Charges for Operation and Maintenance of Publicly Owned Treatment Works

Code of Federal Regulations, 2013 CFR

2013-07-01

... characteristics; i.e., levels of biochemical oxygen demand, suspended solids, etc. Each class is then assigned its... all users per unit of time. Bc = O&M cost for treatment of a unit of biochemical oxygen demand (BOD... only in cases where the water charge is based on a constant cost per unit of consumption. [39 FR 5270...

48 CFR 9904.416-60 - Illustrations.

Code of Federal Regulations, 2012 CFR

2012-10-01

... physical units of property and the average potential loss per unit is relatively low, the actual losses in...-insurance charge for such losses, then any difference between the self-insurance charge and actual losses in... potential loss per occurrence is limited, the actual losses in any cost accounting period may be expected...

Basic Electricity. Part 2.

ERIC Educational Resources Information Center

Kilmer, Donald C.

This guide, the second (part 2) in a set of four guides, is designed for the student interested in a vocation in electrical work, and includes two units: Unit IV--Electrical Theory, covering thirteen lessons (matter, the atom, electrical charges in the atom, rules of electric charges, electricity, atoms in an electrical conductor, electrical…

76 FR 68434 - 36(b)(1) Arms Sales Notification

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-04

... Trainers (THT), 50 Field Handling Trainers (FHT), 2 GCU-31A/E Gas Charging Units, 110 Night Sights, 1...), 50 Field Handling Trainers (FHT), 2 GCU-31A/E Gas Charging Units, 110 Night Sights, 1 STINGER Troop... software; optical coatings; ultraviolet sensors; semi-conductor detectors infrared band sensors...

30 CFR 7.69 - Approval marking.

Code of Federal Regulations, 2014 CFR

2014-07-01

... that the unit's components must not be disassembled or removed. (d) The replacement battery types if the unit has replaceable batteries. (e) A warning placed next to the charging connector that the battery only be charged in a fresh air location if rechargeable batteries are used. (f) A warning that the...

30 CFR 7.69 - Approval marking.

Code of Federal Regulations, 2010 CFR

2010-07-01

... that the unit's components must not be disassembled or removed. (d) The replacement battery types if the unit has replaceable batteries. (e) A warning placed next to the charging connector that the battery only be charged in a fresh air location if rechargeable batteries are used. (f) A warning that the...

30 CFR 7.69 - Approval marking.

Code of Federal Regulations, 2013 CFR

2013-07-01

... that the unit's components must not be disassembled or removed. (d) The replacement battery types if the unit has replaceable batteries. (e) A warning placed next to the charging connector that the battery only be charged in a fresh air location if rechargeable batteries are used. (f) A warning that the...

30 CFR 7.69 - Approval marking.

Code of Federal Regulations, 2011 CFR

2011-07-01

... that the unit's components must not be disassembled or removed. (d) The replacement battery types if the unit has replaceable batteries. (e) A warning placed next to the charging connector that the battery only be charged in a fresh air location if rechargeable batteries are used. (f) A warning that the...

30 CFR 7.69 - Approval marking.

Code of Federal Regulations, 2012 CFR

2012-07-01

... that the unit's components must not be disassembled or removed. (d) The replacement battery types if the unit has replaceable batteries. (e) A warning placed next to the charging connector that the battery only be charged in a fresh air location if rechargeable batteries are used. (f) A warning that the...

An Alternative Proposal for the Graphical Representation of Anticolor Charge

ERIC Educational Resources Information Center

Wiener, Gergried J.; Schmeling, Sascha M.; Hopf, Martin

2017-01-01

We have developed a learning unit based on the Standard Model of particle physics, featuring novel typographic illustrations of elementary particles and particle systems. Since the unit includes antiparticles and systems of antiparticles, a visualization of anticolor charge was required. We propose an alternative to the commonly used…

[Probabilistic calculations of biomolecule charge states that generate mass spectra of multiply charged ions].

PubMed

Raznikova, M O; Raznikov, V V

2015-01-01

In this work, information relating to charge states of biomolecule ions in solution obtained using the electrospray ionization mass spectrometry of different biopolymers is analyzed. The data analyses have mainly been carried out by solving an inverse problem of calculating the probabilities of retention of protons and other charge carriers by ionogenic groups of biomolecules with known primary structures. The approach is a new one and has no known to us analogues. A program titled "Decomposition" was developed and used to analyze the charge distribution of ions of native and denatured cytochrome c mass spectra. The possibility of splitting of the charge-state distribution of albumin into normal components, which likely corresponds to various conformational states of the biomolecule, has been demonstrated. The applicability criterion for using previously described method of decomposition of multidimensional charge-state distributions with two charge carriers, e.g., a proton and a sodium ion, to characterize the spatial structure of biopolymers in solution has been formulated. In contrast to known mass-spectrometric approaches, this method does not require the use of enzymatic hydrolysis or collision-induced dissociation of the biopolymers.

DFT computational analysis of piracetam

NASA Astrophysics Data System (ADS)

Rajesh, P.; Gunasekaran, S.; Seshadri, S.; Gnanasambandan, T.

2014-11-01

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals.

Molecular orbital (SCF-X-α-SW) theory of Fe2+-Mn3+, Fe3+-Mn2+, and Fe3+-Mn3+ charge transfer and magnetic exchange in oxides and silicates

USGS Publications Warehouse

Sherman, David M.

1990-01-01

Metal-metal charge-transfer and magnetic exchange interactions have important effects on the optical spectra, crystal chemistry, and physics of minerals. Previous molecular orbital calculations have provided insight on the nature of Fe2+-Fe3+ and Fe2+-Ti4+ charge-transfer transitions in oxides and silicates. In this work, spin-unrestricted molecular orbital calculations on (FeMnO10) clusters are used to study the nature of magnetic exchange and electron delocalization (charge transfer) associated with Fe3+-Mn2+, Fe3+-Mn3+, and Fe2+-Mn3+ interactions in oxides and silicates. 

The heavy ions in space experiment

NASA Technical Reports Server (NTRS)

Adams, J. H., Jr.; Beahm, L. P.; Stiller, B.

1985-01-01

The Heavy Ions in Space (HIIS) experiment was developed and is currently in orbit onboard the long duration facility (LDEF). The HIIS will record relativistic cosmic ray nuclei heavier than magnesium and stopping nuclei down to helium. The experiment uses plastic track detectors that have a charge resolution of 0.15 charge units at krypton and 0.10 charge units, or better, for nuclei lighter than cobalt. The HIIS has a collecting power of 2 square meter steradians and it has already collected more than a year's data.

Energy broadening due to space-charge oscillations in high current electron beams. [SEPAC payload experiment on Spacelab 1

NASA Technical Reports Server (NTRS)

Katz, I.; Jongeward, G. A.; Parks, D. E.; Reasoner, D. L.; Purvis, C. K.

1986-01-01

During electron beam accelerator operation on Spacelab I, substantial fluxes of electrons were observed with energies greater than the initial beam energy. Numerical calculations are performed for the emission of an unneutralized, one-dimensional electron beam. These calculations show clearly that space charge oscillations, which are associated with the charge buildup on the emitter, strongly modify the beam and cause the returning beam particles to have a distribution of kinetic energies ranging from half to over twice the initial energy.

Analysis of space charge fields using the Lienard-Wiechert potential and the method of images during the photoemission of the electron beam from the cathode

NASA Astrophysics Data System (ADS)

Salah, Wa'el

2017-01-01

We present a numerical analysis of the space charge effect and the effect of image charge force on the cathode surface for a laser-driven RF-photocathode gun. In this numerical analysis, in the vicinity of the cathode surface, we used an analytical method based on Lienard-Weichert retarded potentials. The analytical method allows us to calculate longitudinal and radial electric fields, and the azimuth magnetic field due to both space charge effect and the effect of the image charge force. We calculate the electro-magnetic fields in the following two conditions for the "ELSA" photoinjector. The first condition is in the progress of photoemission, which corresponds to the inside of the emitted beam, and the second condition is at the end of the photoemission. The electromagnetic fields due to the space charge effect and the effect of the image charge force, and the sum of them, which corresponds to the global electro-magnetic fields, are shown. Based on these numerical results, we discussed the effects of the space charge and the image charge in the immediate vicinity of the cathode.

HPAM: Hirshfeld Partitioned Atomic Multipoles

PubMed Central

Elking, Dennis M.; Perera, Lalith; Pedersen, Lee G.

2011-01-01

An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank lmax on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from lmax = 0 (atomic charges) to lmax = 4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank lmax are shown to exactly reproduce ab initio molecular multipole moments of rank L for L ≤ lmax. In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only (lmax = 0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used. PMID:22140274

Photoelectron spectroscopy of the doubly-charged anions [MIVO(mnt)2]2- (M = Mo, W; mnt = S2C2(CN)2(2-): access to the ground and excited states of the [MVO(mnt)2]- anion.

PubMed

Waters, Tom; Wang, Xue-Bin; Yang, Xin; Zhang, Lianyi; O'Hair, Richard A J; Wang, Lai-Sheng; Wedd, Anthony G

2004-04-28

Photodetachment photoelectron spectroscopy was used to investigate the electronic structure of the doubly charged complexes [MIVO(mnt)2]2- (M = Mo, W; mnt = 1,2-dicyanoethenedithiolato). These dianions are stable in the gas phase and are minimal models for the active sites of the dimethyl sulfoxide reductase family of molybdenum enzymes and of related tungsten enzymes. Adiabatic and vertical electron binding energies for both species were measured, providing detailed information about molecular orbital energy levels of the parent dianions as well as the ground and excited states of the product anions [MVO(mnt)2]-. Density functional theory calculations were used to assist assignment of the detachment features. Differences in energy between these features provided the energies of ligand-to-metal charge-transfer transitions from S(pi) and S(sigma) molecular orbitals to the singly occupied metal-based orbital of the products [MVO(mnt)2]-. These unique data for the M(V) species were obtained at the C(2)(v)() geometry of the parent M(IV) dianions. However, theoretical calculations and available condensed phase data suggested that a geometry featuring differentially folded dithiolene ligands (Cs point symmetry) was slightly lower in energy. The driving force for ligand folding is a favorable covalent interaction between the singly occupied metal-based molecular orbital (a1 in C2v) point symmetry; highest occupied molecular orbital (HOMO)) and the least stable of the occupied sulfur-based molecular orbitals (b1 in C2v point symmetry, HOMO-1) that is only possible upon reduction to the lower symmetry. This ligand folding induces a large increase in the intensity predicted for the a' S(pi) --> a' dx2 - y2 charge-transfer transition originating from the HOMO-2 of [MVO(mnt)2](-) under Cs point symmetry. Electronic absorption spectra are available for the related species [MoVO(bdt)2]- (bdt = 1,2-benzenedithiolato) and for the oxidized form of dimethyl sulfoxide reductase. The intense absorptions at approximately 1.7 eV have been assigned previously to S(sigma) --> Mo transitions, assuming C2v geometry. The present work indicates that the alternative a' S(pi) --> a' dx2 - y2 of Cs geometry must be considered. Overall, this study confirms that the electronic structure of the M-dithiolene units are exquisitely sensitive to dithiolene ligand folding, reinforcing the proposal that these units are tunable conduits for electron transfer in enzyme systems.

Low Band Gap Thiophene-Perylene Diimide Systems with Tunable Charge Transport Properties

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balaji, Ganapathy; Kale, Tejaswini S.; Keerthi, Ashok

2011-01-07

Perylenediimide-pentathiophene systems with varied architecture of thiophene units were synthesized. The photophysical, electrochemical, and charge transport behavior of the synthesized compounds were studied. Both molecules showed a low band gap of ~1.4 eV. Surprisingly, the molecule with pentathiophene attached via β-position to the PDI unit upon annealing showed a predominant hole mobility of 1 × 10 -4 cm 2 V -1 s -1 whereas the compound with branched pentathiophene attached via β-position showed an electron mobility of 9.8 × 10 -7 cm 2 V -1 s -1. This suggests that charge transport properties can be tuned by simply varying themore » architecture of pentathiophene units.« less

A DIM model for sodium cluster-ions interacting with a charged conducting sphere

NASA Astrophysics Data System (ADS)

Kuntz, P. J.

A diatomics-in-molecules (DIM) model for the energy, shape and charge distribution of metal cluster ions in the presence of a charged insulated conducting sphere is presented. The electrostatic interaction between the sphere and the cluster-ion is introduced in a self-consistent manner which allows the sphere to be polarized by the ion and the ion by the sphere. This interaction appears in the diagonal elements of the model Hamiltonian matrix in such a way that the lowest eigenvalue includes the correct electrostatic energy for the charge distribution in the ground state. The model is applied to the calculation of fusion barriers for Na+2 and Na+3 ions. When both the charge distribution and the geometric configuration of the cluster-ion are allowed to relax freely, the energy as a function of distance from the sphere is nearly the same as that calculated from the electrostatic energy alone, which implies that details of the molecular structure of the cluster-ion can be neglected in calculating fusion barriers from charge polarization alone. That the fusion barriers lie sufficiently far away from the sphere so that the molecule does not dissociate under the influence of the Coulomb interaction confirms that it is meaningful to speak of two separate entities at the barrier position.

Equilibrium charge state distributions of Ni, Co, and Cu beams in molybdenum foil at 2 MeV/u

NASA Astrophysics Data System (ADS)

Gastis, Panagiotis; Perdikakis, George; Robertson, Daniel; Bauder, Will; Skulski, Michael; Collon, Phillipe; Anderson, Tyler; Ostdiek, Karen; Aprahamian, Ani; Lu, Wenting; Almus, Robert

2015-10-01

The charge states of heavy-ions are important for the study of nuclear reactions in inverse kinematics when electromagnetic recoil mass spectrometers are used. The passage of recoil products through a material, like the windows of gas cells or charge state boosters, results a charge state distribution (CSD) in the exit. This distribution must be known for the extraction of any cross section since only few charge-state can be transmitted through a magnetic separator separator for a given setting. The calculation of CSDs for heavy ions is challenging. Currently we rely on semi-empirical models with unknown accuracy for ion/target combinations in the Z > 20 region. In the present study were measured the CSDs of the stable 60Ni, 59Co, and 63Cu beams while passing through a 1 μm molybdenum foil. The beam energies were 1.84 MeV/u, 2.09 MeV/u, and 2.11 MeV/u for the 60Ni, 59Co, and 63Cu respectively. The results of this study mainly check the accuracy of the semi-empirical models used by the program LISE++, on calculating CSDs for ion/target combinations of Z > 20. In addition, other empirical models on calculating mean charge states were compared and checked.

Symmetric Resonance Charge Exchange Cross Section Based on Impact Parameter Treatment

NASA Technical Reports Server (NTRS)

Omidvar, Kazem; Murphy, Kendrah; Atlas, Robert (Technical Monitor)

2002-01-01

Using a two-state impact parameter approximation, a calculation has been carried out to obtain symmetric resonance charge transfer cross sections between nine ions and their parent atoms or molecules. Calculation is based on a two-dimensional numerical integration. The method is mostly suited for hydrogenic and some closed shell atoms. Good agreement has been obtained with the results of laboratory measurements for the ion-atom pairs H+-H, He+-He, and Ar+-Ar. Several approximations in a similar published calculation have been eliminated.

Use of a Spreadsheet to Calculate the Net Charge of Peptides and Proteins as a Function of pH: An Alternative to Using "Canned" Programs to Estimate the Isoelectric Point of These Important Biomolecules

ERIC Educational Resources Information Center

Sims, Paul A.

2010-01-01

An approach is presented that utilizes a spreadsheet to allow students to explore different means of calculating and visualizing how the charge on peptides and proteins varies as a function of pH. In particular, the concept of isoelectric point is developed to allow students to compare the results of their spreadsheet calculations with those of…

The charge imbalance in ultracold plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Tianxing; Lu, Ronghua, E-mail: lurh@siom.ac.cn; Guo, Li

2016-09-15

Ultracold plasmas are regarded as quasineutral but not strictly neutral. The results of charge imbalance in the expansion of ultracold plasmas are reported. The calculations are performed by a full molecular-dynamics simulation. The details of the electron velocity distributions are calculated without the assumption of electron global thermal equilibrium and Boltzmann distribution. Spontaneous evolutions of the charge imbalance from the initial states with perfect neutrality are given in the simulations. The expansion of outer plasma slows down with the charge imbalance. The influences of plasma size and parameters on the charge imbalance are discussed. The radial profiles of electron temperaturemore » are given for the first time, and the self-similar expansion can still occur even if there is no global thermal equilibrium. The electron disorder induced heating is also found in the simulation.« less

Higher moments of multiplicity fluctuations in a hadron-resonance gas with exact conservation laws

NASA Astrophysics Data System (ADS)

Fu, Jing-Hua

2017-09-01

Higher moments of multiplicity fluctuations of hadrons produced in central nucleus-nucleus collisions are studied within the hadron-resonance gas model in the canonical ensemble. Exact conservation of three charges, baryon number, electric charge, and strangeness is enforced in the large volume limit. Moments up to the fourth order of various particles are calculated at CERN Super Proton Synchrotron, BNL Relativistic Heavy Ion Collider (RHIC), and CERN Large Hadron Collider energies. The asymptotic fluctuations within a simplified model with only one conserved charge in the canonical ensemble are discussed where simple analytical expressions for moments of multiplicity distributions can be obtained. Moments products of net-proton, net-kaon, and net-charge distributions in Au + Au collisions at RHIC energies are calculated. The pseudorapidity coverage dependence of net-charge fluctuation is discussed.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

PubMed

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

2016-10-11

In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

Electroencephalographic field influence on calcium momentum waves.

PubMed

Ingber, Lester; Pappalepore, Marco; Stesiak, Ronald R

2014-02-21

Macroscopic electroencephalographic (EEG) fields can be an explicit top-down neocortical mechanism that directly drives bottom-up processes that describe memory, attention, and other neuronal processes. The top-down mechanism considered is macrocolumnar EEG firings in neocortex, as described by a statistical mechanics of neocortical interactions (SMNI), developed as a magnetic vector potential A. The bottom-up process considered is Ca(2+) waves prominent in synaptic and extracellular processes that are considered to greatly influence neuronal firings. Here, the complimentary effects are considered, i.e., the influence of A on Ca(2+) momentum, p. The canonical momentum of a charged particle in an electromagnetic field, Π=p+qA (SI units), is calculated, where the charge of Ca(2+) is q=-2e, e is the magnitude of the charge of an electron. Calculations demonstrate that macroscopic EEG A can be quite influential on the momentum p of Ca(2+) ions, in both classical and quantum mechanics. Molecular scales of Ca(2+) wave dynamics are coupled with A fields developed at macroscopic regional scales measured by coherent neuronal firing activity measured by scalp EEG. The project has three main aspects: fitting A models to EEG data as reported here, building tripartite models to develop A models, and studying long coherence times of Ca(2+) waves in the presence of A due to coherent neuronal firings measured by scalp EEG. The SMNI model supports a mechanism wherein the p+qA interaction at tripartite synapses, via a dynamic centering mechanism (DCM) to control background synaptic activity, acts to maintain short-term memory (STM) during states of selective attention. © 2013 Published by Elsevier Ltd. All rights reserved.

10 CFR 1015.212 - Interest, penalties and administrative costs.

Code of Federal Regulations, 2010 CFR

2010-01-01

... interest, penalties and administrative costs on debts owed to the United States pursuant to 31 U.S.C. 3717... shall charge interest on debts owed the United States as follows: (1) Interest shall accrue from the..., repayment agreement, or by statute, the rate of interest charged shall be the rate established annually by...

All-in-One Shape-Adaptive Self-Charging Power Package for Wearable Electronics.

PubMed

Guo, Hengyu; Yeh, Min-Hsin; Lai, Ying-Chih; Zi, Yunlong; Wu, Changsheng; Wen, Zhen; Hu, Chenguo; Wang, Zhong Lin

2016-11-22

Recently, a self-charging power unit consisting of an energy harvesting device and an energy storage device set the foundation for building a self-powered wearable system. However, the flexibility of the power unit working under extremely complex deformations (e.g., stretching, twisting, and bending) becomes a key issue. Here, we present a prototype of an all-in-one shape-adaptive self-charging power unit that can be used for scavenging random body motion energy under complex mechanical deformations and then directly storing it in a supercapacitor unit to build up a self-powered system for wearable electronics. A kirigami paper based supercapacitor (KP-SC) was designed to work as the flexible energy storage device (stretchability up to 215%). An ultrastretchable and shape-adaptive silicone rubber triboelectric nanogenerator (SR-TENG) was utilized as the flexible energy harvesting device. By combining them with a rectifier, a stretchable, twistable, and bendable, self-charging power package was achieved for sustainably driving wearable electronics. This work provides a potential platform for the flexible self-powered systems.

Development of type-I/type-II hybrid dye sensitizer with both pyridyl group and catechol unit as anchoring group for type-I/type-II dye-sensitized solar cell.

PubMed

Ooyama, Yousuke; Furue, Kensuke; Enoki, Toshiaki; Kanda, Masahiro; Adachi, Yohei; Ohshita, Joji

2016-11-09

A type-I/type-II hybrid dye sensitizer with a pyridyl group and a catechol unit as the anchoring group has been developed and its photovoltaic performance in dye-sensitized solar cells (DSSCs) is investigated. The sensitizer has the ability to adsorb on a TiO 2 electrode through both the coordination bond at Lewis acid sites and the bidentate binuclear bridging linkage at Brønsted acid sites on the TiO 2 surface, which makes it possible to inject an electron into the conduction band of the TiO 2 electrode by the intramolecular charge-transfer (ICT) excitation (type-I pathway) and by the photoexcitation of the dye-to-TiO 2 charge transfer (DTCT) band (type-II pathway). It was found that the type-I/type-II hybrid dye sensitizer adsorbed on TiO 2 film exhibits a broad photoabsorption band originating from ICT and DTCT characteristics. Here we reveal the photophysical and electrochemical properties of the type-I/type-II hybrid dye sensitizer bearing a pyridyl group and a catechol unit, along with its adsorption modes onto TiO 2 film, and its photovoltaic performance in type-I/type-II DSSC, based on optical (photoabsorption and fluorescence spectroscopy) and electrochemical measurements (cyclic voltammetry), density functional theory (DFT) calculation, FT-IR spectroscopy of the dyes adsorbed on TiO 2 film, photocurrent-voltage (I-V) curves, incident photon-to-current conversion efficiency (IPCE) spectra, and electrochemical impedance spectroscopy (EIS) for DSSC.

Anharmonicity and Octahedral Tilting in Hybrid Vacancy-Ordered Double Perovskites

DOE PAGES

Maughan, Annalise E.; Ganose, Alex M.; Candia, Andrew M.; ...

2017-11-30

The advantageous performance of hybrid organic-inorganic perovskite halide semiconduc- tors in optoelectronic applications motivates studies of their fundamental crystal-chemistry. In particular, recent studies have sought to understand how dipolar, dynamic, and organic cations, such as methylammonium (CH 3 NH 3 + ) and formamidinium (CH(NH 2 ) 2 + ) affect physical properties such as light absorption and charge transport. Here, to probe the influence of organic- inorganic coupling on charge transport, we have prepared the series of vacancy-ordered double perovskite derivatives, A 2SnI 6, where A = Cs +, CH 3NH 3 +, and CH(NH 2) 2 +. Despitemore » nearly identical cubic structures by powder X-ray diffraction, replacement of Cs + with CH 3NH 3 + or CH(NH 2) 2 + reduces conductivity through a reduction in both carrier concentration and carrier mobility. We attribute the trends in electronic behavior to anharmonic lattice dynamics from the formation of hydrogen bonds that yield coupled organic-inorganic dynamics. This anharmonicity manifests as asymmetry of the inter-octahedral I-I pair correlations in the X-ray pair distribution function of the hybrid compounds, which can be modeled by large atomistic ensembles with random rotations of rigid [SnI 6] octahedral units. The presence of soft, anharmonic lattice dynamics holds implications for electron-phonon interactions, as supported by calculation of electron-phonon coupling strength that indicates the formation of more tightly-bound polarons and reduced electron mobilities with increasing cation size. Finally, by exploiting the relatively decoupled nature of the octahedral units in these defect-ordered perovskite variants, we can interrogate the impact of organic-inorganic coupling and lattice anharmonicity on the charge transport behavior of hybrid perovskite halide semiconductors.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maughan, Annalise E.; Ganose, Alex M.; Candia, Andrew M.

The advantageous performance of hybrid organic-inorganic perovskite halide semiconduc- tors in optoelectronic applications motivates studies of their fundamental crystal-chemistry. In particular, recent studies have sought to understand how dipolar, dynamic, and organic cations, such as methylammonium (CH 3 NH 3 + ) and formamidinium (CH(NH 2 ) 2 + ) affect physical properties such as light absorption and charge transport. Here, to probe the influence of organic- inorganic coupling on charge transport, we have prepared the series of vacancy-ordered double perovskite derivatives, A 2SnI 6, where A = Cs +, CH 3NH 3 +, and CH(NH 2) 2 +. Despitemore » nearly identical cubic structures by powder X-ray diffraction, replacement of Cs + with CH 3NH 3 + or CH(NH 2) 2 + reduces conductivity through a reduction in both carrier concentration and carrier mobility. We attribute the trends in electronic behavior to anharmonic lattice dynamics from the formation of hydrogen bonds that yield coupled organic-inorganic dynamics. This anharmonicity manifests as asymmetry of the inter-octahedral I-I pair correlations in the X-ray pair distribution function of the hybrid compounds, which can be modeled by large atomistic ensembles with random rotations of rigid [SnI 6] octahedral units. The presence of soft, anharmonic lattice dynamics holds implications for electron-phonon interactions, as supported by calculation of electron-phonon coupling strength that indicates the formation of more tightly-bound polarons and reduced electron mobilities with increasing cation size. Finally, by exploiting the relatively decoupled nature of the octahedral units in these defect-ordered perovskite variants, we can interrogate the impact of organic-inorganic coupling and lattice anharmonicity on the charge transport behavior of hybrid perovskite halide semiconductors.« less

Surgical vampires and rising health care expenditure: reducing the cost of daily phlebotomy.

PubMed

Stuebing, Elizabeth A; Miner, Thomas J

2011-05-01

To determine whether simply being made continually aware of the hospital costs of daily phlebotomy would reduce the amount of phlebotomy ordered for nonintensive care unit surgical patients. Prospective observational study. Tertiary care hospital in an urban setting. All nonintensive care unit patients on 3 general surgical services. A weekly announcement to surgical house staff and attending physicians of the dollar amount charged to nonintensive care unit patients for laboratory services during the previous week. Dollars charged per patient per day for routine blood work. At baseline, the charges for daily phlebotomy were $147.73/patient/d. After 11 weeks of residents being made aware of the daily charges for phlebotomy, the charges dropped as low as $108.11/patient/d. This had a correlation coefficient of -0.76 and significance of P = .002. Over 11 weeks of intervention, the dollar amount saved was $54,967. Health care providers being made aware of the cost of phlebotomy can decrease the amount of these tests ordered and result in significant savings for the hospital.

Structural, vibrational spectroscopic and quantum chemical studies on indole-3-carboxaldehyde

NASA Astrophysics Data System (ADS)

Premkumar, R.; Asath, R. Mohamed; Mathavan, T.; Benial, A. Milton Franklin

2017-05-01

The potential energy surface (PES) scan was performed for indole-3-carboxaldehyde (ICA) and the most stable optimized conformer was predicted using DFT/B3LYP method with 6-31G basis set. The vibrational frequencies of ICA were theoretically calculated by the DFT/B3LYP method with cc-pVTZ basis set using Gaussian 09 program. The vibrational spectra were experimentally recorded by Fourier transform-infrared (FT-IR) and Fourier transform-Raman spectrometer (FT-Raman). The computed vibrational frequencies were scaled by scaling factors to yield a good agreement with observed vibrational frequencies. The theoretically calculated and experimentally observed vibrational frequencies were assigned on the basis of potential energy distribution (PED) calculation using VEDA 4.0 program. The molecular interaction, stability and intramolecular charge transfer of ICA were studied using frontier molecular orbitals (FMOs) analysis and Mulliken atomic charge distribution shows the distribution of the atomic charges. The presence of intramolecular charge transfer was studied using natural bond orbital (NBO) analysis.

31 CFR 901.9 - Interest, penalties, and administrative costs.

Code of Federal Regulations, 2010 CFR

2010-07-01

... charges. (b) Agencies shall charge interest on debts owed the United States as follows: (1) Interest shall... a contract, repayment agreement, or by statute, the rate of interest charged shall be the rate... may charge a higher rate of interest if it reasonably determines that a higher rate is necessary to...

40 CFR 60.2675 - What operating limits must I meet and by when?

Code of Federal Regulations, 2012 CFR

2012-07-01

... units, maximum charge rate is 110 percent of the average charge rate measured during the most recent..., maximum charge rate is 110 percent of the daily charge rate measured during the most recent performance... scrubber measured during the most recent performance test demonstrating compliance with the particulate...

Ionic charge accumulation at microscopic interfaces in filled composites

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu Yutao; Wang Xinheng; Xie Hengkun

1996-12-31

In this paper the charge accumulation process at microscopic interfaces in insulating materials filled with inorganic fillers is analyzed by using a unit model. Dynamic equations of interfacial ionic charge accumulation are proposed by the authors. The charge accumulation and its regulations are proved by TSC test results obtained on silica filled EPDM samples.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.

PubMed

Hassan, Sergio A

2012-08-21

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

NASA Astrophysics Data System (ADS)

Hassan, Sergio A.

2012-08-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

PubMed Central

Hassan, Sergio A.

2012-01-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response. PMID:22920098

Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach

NASA Astrophysics Data System (ADS)

Beckett, Daniel; Krukau, Aliaksandr; Raghavachari, Krishnan

2017-11-01

The ONIOM hybrid method has found considerable success in QM:QM studies designed to approximate a high level of theory at a significantly reduced cost. This cost reduction is achieved by treating only a small model system with the target level of theory and the rest of the system with a low, inexpensive, level of theory. However, the choice of an appropriate model system is a limiting factor in ONIOM calculations and effects such as charge redistribution across the model system boundary must be considered as a source of error. In an effort to increase the general applicability of the ONIOM model, a method to treat the charge redistribution effect is developed using constrained density functional theory (CDFT) to constrain the charge experienced by the model system in the full calculation to the link atoms in the truncated model system calculations. Two separate CDFT-ONIOM schemes are developed and tested on a set of 20 reactions with eight combinations of levels of theory. It is shown that a scheme using a scaled Lagrange multiplier term obtained from the low-level CDFT model calculation outperforms ONIOM at each combination of levels of theory from 32% to 70%.

A Monte Carlo modeling on charging effect for structures with arbitrary geometries

NASA Astrophysics Data System (ADS)

Li, C.; Mao, S. F.; Zou, Y. B.; Li, Yong Gang; Zhang, P.; Li, H. M.; Ding, Z. J.

2018-04-01

Insulating materials usually suffer charging effects when irradiated by charged particles. In this paper, we present a Monte Carlo study on the charging effect caused by electron beam irradiation for sample structures with any complex geometry. When transporting in an insulating solid, electrons encounter elastic and inelastic scattering events; the Mott cross section and a Lorentz-type dielectric function are respectively employed to describe such scatterings. In addition, the band gap and the electron–long optical phonon interaction are taken into account. The electronic excitation in inelastic scattering causes generation of electron–hole pairs; these negative and positive charges establish an inner electric field, which in turn induces the drift of charges to be trapped by impurities, defects, vacancies etc in the solid, where the distributions of trapping sites are assumed to have uniform density. Under charging conditions, the inner electric field distorts electron trajectories, and the surface electric potential dynamically alters secondary electron emission. We present, in this work, an iterative modeling method for a self-consistent calculation of electric potential; the method has advantages in treating any structure with arbitrary complex geometry, in comparison with the image charge method—which is limited to a quite simple boundary geometry. Our modeling is based on: the combination of the finite triangle mesh method for an arbitrary geometry construction; a self-consistent method for the spatial potential calculation; and a full dynamic description for the motion of deposited charges. Example calculations have been done to simulate secondary electron yield of SiO2 for a semi-infinite solid, the charging for a heterostructure of SiO2 film grown on an Au substrate, and SEM imaging of a SiO2 line structure with rough surfaces and SiO2 nanoparticles with irregular shapes. The simulations have explored interesting interlaced charge layer distribution underneath the nanoparticle surface and the mechanism by which it is produced.

A combined experimental and theoretical studies on FT-IR, FT-Raman and UV-vis spectra of 2-chloro-3-quinolinecarboxaldehyde

NASA Astrophysics Data System (ADS)

Prasad, M. V. S.; Udaya Sri, N.; Veeraiah, V.

2015-09-01

In the present study, the FT-IR and FT-Raman spectra of 2-chloro-3-quinolinecarboxaldehyde (2Cl3QC) have been recorded in the region 4000-400 and 3500-50 cm-1, respectively. The fundamental modes of vibrational frequencies of 2Cl3QC are assigned. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of density functional theory (DFT) gradient calculations with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The vibrational frequencies which were determined experimentally from the spectral data are compared with those obtained theoretically from DFT calculations. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. The infrared and Raman spectra were also predicted from the calculated intensities. Thermodynamic properties like entropy, heat capacity, zero point energy, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results show that charge in electron density (ED) in the π∗ antibonding orbitals and E(2) energies confirms the occurrence of ICT (intra-molecular charge transfer) within the molecule. UV-visible spectrum of the title molecule has also been calculated using TD-DFT/CAM-B3LYP/6-31G(d,p) method. The calculated energy and oscillator strength almost exactly reproduces reported experimental data.

A combined experimental and theoretical studies on FT-IR, FT-Raman and UV-vis spectra of 2-chloro-3-quinolinecarboxaldehyde.

PubMed

Prasad, M V S; Udaya Sri, N; Veeraiah, V

2015-09-05

In the present study, the FT-IR and FT-Raman spectra of 2-chloro-3-quinolinecarboxaldehyde (2Cl3QC) have been recorded in the region 4000-400 and 3500-50 cm(-1), respectively. The fundamental modes of vibrational frequencies of 2Cl3QC are assigned. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of density functional theory (DFT) gradient calculations with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The vibrational frequencies which were determined experimentally from the spectral data are compared with those obtained theoretically from DFT calculations. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. The infrared and Raman spectra were also predicted from the calculated intensities. Thermodynamic properties like entropy, heat capacity, zero point energy, have been calculated for the molecule. The predicted first hyperpolarizability also shows that the molecule might have a reasonably good non-linear optical (NLO) behavior. The calculated HOMO-LUMO energy gap reveals that charge transfer occurs within the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization have been analyzed using natural bond orbitals (NBO) analysis. The results show that charge in electron density (ED) in the π(∗) antibonding orbitals and E((2)) energies confirms the occurrence of ICT (intra-molecular charge transfer) within the molecule. UV-visible spectrum of the title molecule has also been calculated using TD-DFT/CAM-B3LYP/6-31G(d,p) method. The calculated energy and oscillator strength almost exactly reproduces reported experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

Valence-Band Electronic Structures of High-Pressure-Phase PdF2-type Platinum-Group Metal Dioxides MO2 (M = Ru, Rh, Ir, and Pt)

NASA Astrophysics Data System (ADS)

Soda, Kazuo; Kobayashi, Daichi; Mizui, Tatsuya; Kato, Masahiko; Shirako, Yuichi; Niwa, Ken; Hasegawa, Masashi; Akaogi, Masaki; Kojitani, Hiroshi; Ikenaga, Eiji; Muro, Takayuki

2018-04-01

The valence-band electronic structures of high-pressure-phase PdF2-type (HP-PdF2-type) platinum-group metal dioxides MO2 (M = Ru, Rh, Ir, and Pt) were studied by synchrotron radiation photoelectron spectroscopy and first-principles calculations. The obtained photoelectron spectra for HP-PdF2-type RuO2, RhO2, and IrO2 agree well with the calculated valence-band densities of states (DOSs) for these compounds, indicating their metallic properties, whereas the DOS of HP-PdF2-type PtO2 (calculated in the presence and absence of spin-orbit interactions) predicts that this material may be metallic or semimetallic, which is inconsistent with the electric conductivity reported to date and the charging effect observed in current photoelectron measurements. Compared with the calculated results, the valence-band spectrum of PtO2 appears to have shifted toward the high-binding-energy side and reveals a gradual intensity decrease toward the Fermi energy EF, implying a semiconductor-like electronic structure. Spin-dependent calculations predict a ferromagnetic ground state with a magnetization of 0.475 μB per formula unit for HP-PdF2-type RhO2.

Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol

NASA Astrophysics Data System (ADS)

Moorthi, P. P.; Gunasekaran, S.; Swaminathan, S.; Ramkumaar, G. R.

2015-02-01

A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule.

Modifiable Risk Factors in Primary Joint Arthroplasty Increase 90-Day Cost of Care.

PubMed

Schroer, William C; Diesfeld, Paul J; LeMarr, Angela R; Morton, Diane J; Reedy, Mary E

2018-04-19

Risk factors in demographics and health status have been identified that increase the risk of complications after joint arthroplasty, necessitating additional care and incurring additional charges. The purpose of this study was to identify the number of patients in a hospital network database who had one or more predefined modifiable risk factors and determine their impact on average length of stay, need for additional care during the 90-day postoperative period, and the 90-day charges for care. An electronic hospital record query of 6968 lower extremity joint arthroplasty procedures under Diagnosis-Related Group 469/470 performed in 2014-2015 was reviewed, and total 90-day charges were calculated. The case mean was compared to charges for patients with modifiable risk factors: anemia (Hgb < 10 g/dL), malnutrition (albumin < 3.4 g/dL), obesity (body mass index > 45 kg/m 2 ), uncontrolled diabetes (random glucose >180 mg/dL or A1C > 8), narcotic use (prescription filled), and tobacco use (documented within 30 days before surgery). Length of stay, emergency room visits, and hospital readmission were compared. Mean 90-day charges for Diagnosis-Related Group 469/470 were $36,647. Risk factors were associated with a significant increase in 90-day charges: anemia (+$ 15,869/126 patients), malnutrition (+$9270/592), obesity (+$2048/445), diabetes (+$5074/291), narcotic use (+$1801/1943), and tobacco use (+$2034/1882). Intensive care unit admission rate, emergency department visits, and hospital readmission were significantly increased for patients with each risk factor. Length of stay was higher in patients with anemia, malnutrition, diabetes, and tobacco use. When separated by elective vs fracture admission, 90-day charges were significantly higher for each risk factor. Medical strategies to optimize patients before joint arthroplasty are warranted to improve postoperative outcomes. Copyright © 2018 Elsevier Inc. All rights reserved.

The Impact of Pollution Charges, Ash Handling and Carbon Dioxide on the Cost Competitiveness of the Fuel Sources Used for Energy Production in Estonia

NASA Astrophysics Data System (ADS)

Latisov, Eduard; Kleesmaa, Juri; Siirde, Andres

2010-01-01

The goal of this paper is to estimate the effects of pollution charges, ash handling and of the carbon dioxide quota trade on the competitiveness of natural gas, oil shale, peat and wood chips in Estonia for 2010 and 2015. The pollution charges and levels are calculated based on the Environmental Charges Act, and Regulations No 99/2004 and No 94/2004 of the Estonian Minister of the Environment. The calculations show a considerable change in the cost competitiveness of fuels. Fuel related costs of the fossil fuels with high CO2 emission factors and other environmental impacts may be doubled.

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins

PubMed Central

Gunner, MR; Baker, Nathan A.

2017-01-01

Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions are dominated by solvation and electrostatic energies and modulated by protein conformational relaxation in response to the ionization state changes. Although computational methods for calculating these interactions can provide very powerful tools for predicting protein charge states, they include several critical approximations of which users should be aware. This chapter discusses the strengths, weaknesses, and approximations of popular computational methods for predicting charge states and understanding their underlying electrostatic interactions. The goal of this chapter is to inform users about applications and potential caveats of these methods as well as outline directions for future theoretical and computational research. PMID:27497160

Finite Element in Angle Unit Sphere Meshing for Charged Particle Transport.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ortega, Mario Ivan; Drumm, Clifton R.

Finite element in angle formulations of the charged particle transport equation require the discretization of the unit sphere. In Sceptre, a three-dimensional surface mesh of a sphere is transformed into a two-dimensional mesh. Projection of a sphere onto a two-dimensional surface is well studied with map makers spending the last few centuries attempting to create maps that preserve proportion and area. Using these techniques, various meshing schemes for the unit sphere were investigated.

Crystal growth, electronic structure and optical properties of Sr2Mg(BO3)2

NASA Astrophysics Data System (ADS)

Lv, Xianshun; Wei, Lei; Wang, Xuping; Xu, Jianhua; Yu, Huajian; Hu, Yanyan; Zhang, Huadi; Zhang, Cong; Wang, Jiyang; Li, Qinggang

2018-02-01

Single crystals of Sr2Mg(BO3)2 (SMBO) were grown by Kyropoulos method. X-ray powder diffraction (XRD) analysis, transmission spectrum, thermal properties, band structure, density of states and charge distribution as well as Raman spectra of SMBO were described. The as-grown SMBO crystals show wide transparency range with UV cut-off below 180 nm. A direct band gap of 4.66 eV was obtained from the calculated electronic structure results. The calculated band structure and density of states results indicated the top valence band is determined by O 2p states whereas the low conduction band mainly consists of Sr 5s states. Twelve Raman peaks were observed in the experimental spectrum, fewer than the number predicted by the site group analysis. Raman peaks of SMBO were assigned combining first-principle calculation and site group analysis results. The strongest peak at 917 cm-1 in the experimental spectrum is assigned to symmetric stretching mode A1‧(ν1) of free BO3 units. SMBO is a potential Raman crystal which can be used in deep UV laser frequency conversion.

A reevaluation of the costs of heart failure and its implications for allocation of health resources in the United States.

PubMed

Voigt, Jeff; Sasha John, M; Taylor, Andrew; Krucoff, Mitchell; Reynolds, Matthew R; Michael Gibson, C

2014-05-01

The annual cost of heart failure (HF) is estimated at $39.2 billion. This has been acknowledged to underestimate the true costs for care. The objective of this analysis is to more accurately assess these costs. Publicly available data sources were used. Cost calculations incorporated relevant factors such as Medicare hospital cost-to-charge ratios, reimbursement from both government and private insurance, and out-of-pocket expenditures. A recently published Atherosclerosis Risk in Communities (ARIC) HF scheme was used to adjust the HF classification scheme. Costs were calculated with HF as the primary diagnosis (HF in isolation, or HFI) or HF as one of the diagnoses/part of a disease milieu (HF syndrome, or HFS). Total direct costs for HF were calculated at $60.2 billion (HFI) and $115.4 billion (HFS). Indirect costs were $10.6 billion for both. Costs attributable to HF may represent a much larger burden to US health care than what is commonly referenced. These revised and increased costs have implications for policy makers.

Reasonable Temperature Schedules for Cold or Hot Charging of Continuously Cast Steel Slabs

NASA Astrophysics Data System (ADS)

Li, Yang; Chen, Xin; Liu, Ke; Wang, Jing; Wen, Jin; Zhang, Jiaquan

2013-12-01

Some continuously cast steel slabs are sensitive to transverse fracture problems during transportation or handling away from their storage state, while some steel slabs are sensitive to surface transverse cracks during the following rolling process in a certain hot charging temperature range. It is revealed that the investigated steel slabs with high fracture tendency under room cooling condition always contain pearlite transformation delayed elements, which lead to the internal brittle bainitic structure formation, while some microalloyed steels exhibit high surface crack susceptibility to hot charging temperatures due to carbonitride precipitation. According to the calculated internal cooling rates and CCT diagrams, the slabs with high fracture tendency during cold charging should be slowly cooled after cutting to length from hot strand or charged to the reheating furnace directly above their bainite formation temperatures. Based on a thermodynamic calculation for carbonitride precipitation in austenite, the sensitive hot charging temperature range of related steels was revealed for the determination of reasonable temperature schedules.

Effect of surface charge density on the affinity of oxide nanoparticles for the vapor-water interface.

PubMed

Brown, Matthew A; Duyckaerts, Nicolas; Redondo, Amaia Beloqui; Jordan, Inga; Nolting, Frithjof; Kleibert, Armin; Ammann, Markus; Wörner, Hans Jakob; van Bokhoven, Jeroen A; Abbas, Zareen

2013-04-23

Using in-situ X-ray photoelectron spectroscopy at the vapor-water interface, the affinity of nanometer-sized silica colloids to adsorb at the interface is shown to depend on colloid surface charge density. In aqueous suspensions at pH 10 corrected Debye-Hückel theory for surface complexation calculations predict that smaller silica colloids have increased negative surface charge density that originates from enhanced screening of deprotonated silanol groups (≡Si-O(-)) by counterions in the condensed ion layer. The increased negative surface charge density results in an electrostatic repulsion from the vapor-water interface that is seen to a lesser extent for larger particles that have a reduced charge density in the XPS measurements. We compare the results and interpretation of the in-situ XPS and corrected Debye-Hückel theory for surface complexation calculations with traditional surface tension measurements. Our results show that controlling the surface charge density of colloid particles can regulate their adsorption to the interface between two dielectrics.

MoleCoolQt – a molecule viewer for charge-density research

PubMed Central

Hübschle, Christian B.; Dittrich, Birger

2011-01-01

MoleCoolQt is a molecule viewer for charge-density research. Features include the visualization of local atomic coordinate systems in multipole refinements based on the Hansen and Coppens formalism as implemented, for example, in the XD suite. Residual peaks and holes from XDfft are translated so that they appear close to the nearest atom of the asymmetric unit. Critical points from a topological analysis of the charge density can also be visualized. As in the program MolIso, color-mapped isosurfaces can be generated with a simple interface. Apart from its visualization features the program interactively helps in assigning local atomic coordinate systems and local symmetry, which can be automatically detected and altered. Dummy atoms – as sometimes required for local atomic coordinate systems – are calculated on demand; XD system files are updated after changes. When using the invariom database, potential scattering factor assignment problems can be resolved by the use of an interactive dialog. The following file formats are supported: XD, MoPro, SHELX, GAUSSIAN (com, FChk, cube), CIF and PDB. MoleCoolQt is written in C++ using the Qt4 library, has a user-friendly graphical user interface, and is available for several flavors of Linux, Windows and MacOS. PMID:22477783

The effect of twisted D–D–π–A configuration on electron transfer and photo-physics characteristics

NASA Astrophysics Data System (ADS)

Liu, Yunpeng; Li, Yuanzuo; Song, Peng; Ma, Fengcai; Yang, Yanhui

2018-05-01

Two D-D-π-A organic dyes (M45, M46) with dithieno[3,2-b:2‧,3‧-d]pyrrole (DTP) units as election donors in two perpendicular directions, were investigated using density functional theory (DFT) and time-dependent DFT. The ground-state geometries, the absorption, the electronic structures, the charge density difference and molecular electrostatic potential were obtained. To simulate a more realistic performance, all calculations were based on gas condition and dichloromethane solvent. Photoelectric parameters were evaluated by the following factors: the light harvesting efficiency, electron injection driving force, the excited lifetime and vertical dipole moment. Meanwhile, the polarisability and hyperpolarisability were investigated to further explain the relationship between non-linear optical properties and efficiency. The direction of the DTP obviously affects the twisted degree of molecule, forming a better coplanarity on the donor 2 of M45, which results in stronger charge transfer interactions. Furthermore, M45 possesses significant advantages in geometric structure, absorption band and intramolecular charge transfer mechanism. These critical parameters supported the higher performance of M45 in comparison with M46. Moreover, four dyes were designed by the substitution of donor 2, which further verify the influence of the twisted donor 2 on electron transfer and photoelectric properties of D-D-π-A configuration.

Theoretical Studies on InGaAs/InAlAs SAGCM Avalanche Photodiodes

NASA Astrophysics Data System (ADS)

Cao, Siyu; Zhao, Yue; ur Rehman, Sajid; Feng, Shuai; Zuo, Yuhua; Li, Chuanbo; Zhang, Lichun; Cheng, Buwen; Wang, Qiming

2018-05-01

In this paper, we provide a detailed insight on InGaAs/InAlAs separate absorption, grading, charge, and multiplication avalanche photodiodes (SAGCM APDs) and a theoretical model of APDs is built. Through theoretical analysis and two-dimensional (2D) simulation, the influence of charge layer and tunneling effect on the APDs is fully understood. The design of charge layer (including doping level and thickness) can be calculated by our predictive model for different multiplication thickness. We find that as the thickness of charge layer increases, the suitable doping level range in charge layer decreases. Compared to thinner charge layer, performance of APD varies significantly via several percent deviations of doping concentrations in thicker charge layer. Moreover, the generation rate ( G btt ) of band-to-band tunnel is calculated, and the influence of tunneling effect on avalanche field was analyzed. We confirm that avalanche field and multiplication factor ( M n ) in multiplication will decrease by the tunneling effect. The theoretical model and analysis are based on InGaAs/InAlAs APD; however, they are applicable to other APD material systems as well.

Analysis of Pressure Variations in a Low-Pressure Nickel-Hydrogen Battery – Part 1

PubMed Central

Purushothaman, B. K.; Wainright, J. S.

2012-01-01

A low pressure nickel-hydrogen battery using either a metal hydride or gaseous hydrogen for H2 storage has been developed for use in implantable neuroprosthetic devices. In this paper, pressure variations inside the cell for the gaseous hydrogen version are analyzed and correlated with oxygen evolution side reaction at the end of charging, the recombination of oxygen with hydrogen during charging and a subsequent rest period, and the self-discharge of the nickel electrode. About 70% of the recombination occurred simultaneously with oxygen evolution during charging and the remaining oxygen recombined with hydrogen during the 1st hour after charging. Self-discharge of the cell varies linearly with hydrogen pressure at a given state of charge and increased with increasing battery charge levels. The coulometric efficiency calculated based on analysis of the pressure-time data agreed well with the efficiency calculated based on the current-time data. Pressure variations in the battery are simulated accurately to predict coulometric efficiency and the state of charge of the cell, factors of extreme importance for a battery intended for implantation within the human body. PMID:22423175

Analysis of Pressure Variations in a Low-Pressure Nickel-Hydrogen Battery - Part 1.

PubMed

Purushothaman, B K; Wainright, J S

2012-05-15

A low pressure nickel-hydrogen battery using either a metal hydride or gaseous hydrogen for H(2) storage has been developed for use in implantable neuroprosthetic devices. In this paper, pressure variations inside the cell for the gaseous hydrogen version are analyzed and correlated with oxygen evolution side reaction at the end of charging, the recombination of oxygen with hydrogen during charging and a subsequent rest period, and the self-discharge of the nickel electrode. About 70% of the recombination occurred simultaneously with oxygen evolution during charging and the remaining oxygen recombined with hydrogen during the 1(st) hour after charging. Self-discharge of the cell varies linearly with hydrogen pressure at a given state of charge and increased with increasing battery charge levels. The coulometric efficiency calculated based on analysis of the pressure-time data agreed well with the efficiency calculated based on the current-time data. Pressure variations in the battery are simulated accurately to predict coulometric efficiency and the state of charge of the cell, factors of extreme importance for a battery intended for implantation within the human body.

a Moessbauer Effect and Fenske-Hall Molecular Orbital Study of the Electronic Properties of Organoiron Clusters.

NASA Astrophysics Data System (ADS)

Buhl, Margaret Linn

The electronic properties of trinuclear iron, tetranuclear iron butterfly, iron-cobalt, and iron-copper clusters have been studied experimentally at 78K by the Mossbauer effect and theoretically by Fenske-Hall molecular orbital calculations. The Mossbauer effect isomer shift is very sensitive to the differences in the iron s-electron densities in these clusters and, as expected, decreases as the sum of the iron 4s Mulliken population and the Clementi and Raimondi effective nuclear charge increases. The molecular orbital wave functions and the Mulliken atomic charges are used to calculate the electric field gradient at the metal nuclei and the iron Mossbauer effect quadrupole splittings. The valence contribution was found to be the major component of the electric field gradient in all the clusters studied. In general the calculated value of Delta E_ {Q} is larger than the observed value, as a result of neglect of the valence Sternheimer factor, R. The metal charge depends upon its electronegativity and upon the nature of its Lewis base ligands. The carbonyl ligand carbon charge becomes more positive as the metal electronegativity increases. The oxygen charge becomes more negative as the anionic cluster charge increases, and in so doing, yields the maximum anionic charge separation. The electronic properties of the terminal carbonyl ligands are similar to those of carbon monoxide, whereas the electronic properties of the bridging carbonyl ligands are similar to those of the carbonyl group found in aldehydes and ketones.

Investigation of the charge-orbital ordering mechanism in single-layered Pr0.5Ca1.5MnO4

NASA Astrophysics Data System (ADS)

Rangkuti, C. N.; Majidi, M. A.

2018-04-01

Motivated by the experimental study of half-doped single-layered Pr0.5Ca1.5MnO4 showing charge, orbital, and spin orderings [1], we propose a model to theoretically study the system to explain such ordering phenomena. The ground state electron configuration reveals that the charges form a checkerboard pattern with alternating Mn3+/Mn4+ sites, while the orbitals are aligned in zigzag chains [1, 2]. We calculate the ground state energy of this system to find the most preferable configuration by comparing three types of configurations (charge-unordered, charge-ordered, and charge-orbital-ordered states). The calculations are based on a tight-binding model representing effective electron hoppings among Mn ions in MnO2-plane. We take into account the horizontally- and vertically-oriented orbital and spin degrees of freedom at Mn sites. We assume that the hopping integral values depend on the relative orientation between the corresponding orbitals of adjacent Mn ions. The interaction terms we incorporate into our effective Hamiltonian include inter-orbital, intra-orbital Hubbard repulsions, and Jahn-Teller distortion [2]. We absorb the exchange interaction between spins into local self-energy that we calculate within dynamical mean field algorithm [2]. Within our model we show a circumstance in which the charge-orbital ordered configuration has the lowest energy, consistent with the ground state ordering revealed by the experimental data.

Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2016-02-09

A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.

Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells.

PubMed

Duan, Yu-Ai; Geng, Yun; Li, Hai-Bin; Jin, Jun-Ling; Wu, Yong; Su, Zhong-Min

2013-07-15

To seek for high-performance small molecule donor materials used in heterojunction solar cell, six acceptor-donor-acceptor small molecules based on naphtho[2,3-b:6,7-b']dithiophene (NDT) units with different acceptor units were designed and characterized using density functional theory and time-dependent density functional theory. Their geometries, electronic structures, photophysical, and charge transport properties have been scrutinized comparing with the reported donor material NDT(TDPP)2 (TDPP  =  thiophene-capped diketopyrrolopyrrole). The open circuit voltage (V(oc)), energetic driving force(ΔE(L-L)), and exciton binding energy (E(b)) were also provided to give an elementary understanding on their cell performance. The results reveal that the frontier molecular orbitals of 3-7 match well with the acceptor material PC61 BM, and compounds 3-5 were found to exhibit the comparable performances to 1 and show promising potential in organic solar cells. In particular, comparing with 1, system 7 with naphthobisthiadiazole acceptor unit displays broader absorption spectrum, higher V(oc), lower E(b), and similar carrier mobility. An in-depth insight into the nature of the involved excited states based on transition density matrix and charge density difference indicates that all S1 states are mainly intramolecular charge transfer states with the charge transfer from central NDT unit to bilateral acceptor units, and also imply that the exciton of 7 can be dissociated easily due to its large extent of the charge transfer. In a word, 7 maybe superior to 1 and may act as a promising donor candidate for organic solar cell. Copyright © 2013 Wiley Periodicals, Inc.

Charge-Transfer Processes in Warm Dense Matter: Selective Spectral Filtering for Laser-Accelerated Ion Beams

NASA Astrophysics Data System (ADS)

Braenzel, J.; Barriga-Carrasco, M. D.; Morales, R.; Schnürer, M.

2018-05-01

We investigate, both experimentally and theoretically, how the spectral distribution of laser accelerated carbon ions can be filtered by charge exchange processes in a double foil target setup. Carbon ions at multiple charge states with an initially wide kinetic energy spectrum, from 0.1 to 18 MeV, were detected with a remarkably narrow spectral bandwidth after they had passed through an ultrathin and partially ionized foil. With our theoretical calculations, we demonstrate that this process is a consequence of the evolution of the carbon ion charge states in the second foil. We calculated the resulting spectral distribution separately for each ion species by solving the rate equations for electron loss and capture processes within a collisional radiative model. We determine how the efficiency of charge transfer processes can be manipulated by controlling the ionization degree of the transfer matter.

Electron transport model of dielectric charging

NASA Technical Reports Server (NTRS)

Beers, B. L.; Hwang, H. C.; Lin, D. L.; Pine, V. W.

1979-01-01

A computer code (SCCPOEM) was assembled to describe the charging of dielectrics due to irradiation by electrons. The primary purpose for developing the code was to make available a convenient tool for studying the internal fields and charge densities in electron-irradiated dielectrics. The code, which is based on the primary electron transport code POEM, is applicable to arbitrary dielectrics, source spectra, and current time histories. The code calculations are illustrated by a series of semianalytical solutions. Calculations to date suggest that the front face electric field is insufficient to cause breakdown, but that bulk breakdown fields can easily be exceeded.

The role of charged particles in the positive corona-generated photon count in a rod to plane air gap

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bian, X. M.; Wang, Y. J.; MacAlpine, J. M. K.

The relationship between the calculated charged-particle densities in positive corona, the rate of streamer production, and the photon count from the corona were investigated and found to be closely related. Both the densities of electrons and positive ions peaked at 11.8 kV, near the corona inception voltage; they then fell rapidly before slowly rising again. This behavior was exactly matched by the measured photon count. The calculation of the charged-particle density in a positive corona was achieved by means of a fluid model.

The tight binding model study of the role of band filling on the charge gap in graphene-on-substrate in paramagnetic state

NASA Astrophysics Data System (ADS)

Panda, Rudrashish; Sahu, Sivabrata; Rout, G. C.

2017-05-01

We communicate here a tight binding theoretical model study of the band filling effect on the charge gap in graphene-on-substrate. The Hamiltonian consists of nearest neighbor electron hopping and substrate induced gap. Besides this the Coulomb interaction is considered here within mean-field approximation in the paramagnetic limit. The electron occupancies at two sublattices are calculated by Green's function technique and are solved self consistently. Finally the charge gap i.e. Δ ¯=U [ < na > -< nb > ] is calculated and computed numerically. The results are reported.

Phosphorene quantum dot-fullerene nanocomposites for solar energy conversion: An unexplored inorganic-organic nanohybrid with novel photovoltaic properties

NASA Astrophysics Data System (ADS)

Rajbanshi, Biplab; Kar, Moumita; Sarkar, Pallavi; Sarkar, Pranab

2017-10-01

Using the self-consistent charge density-functional based tight-binding (SCC-DFTB) method, coupled with time-dependent density functional theory (TDDFT) calculations, for the first time we explore the possibility of use of phosphorene quantum dots in solar energy harvesting devices. The phosphorene quantum dots-fullerene (PQDs-PCBA) nanocomposites show type-II band alignment indicating spatial separation of charge carriers. The TDDFT calculations also show that the PQD-fullerene nanocomposites seem to be exciting material for future generation solar energy harvester, with extremely fast charge transfer and very poor recombination rate.

Unit-dose assay of tropine alkaloids and their synthetic analogs.

PubMed

Gomaa, C; Taha, A

1975-08-01

A charge-transfer spectrophotometric method was developed for unit-dose assay of the tropine alkaloids and some of their synthetic analogs. The high molar absorptivities of the charge-transfer bands of the alkaloids with iodine in ethylene dichloride resulted in improved recoveries and good precision, particularly at the low dose levels of pediatric and hypodermic tablets.

21 CFR 1401.11 - Fees to be charged-miscellaneous provisions.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 9 2010-04-01 2010-04-01 false Fees to be charged-miscellaneous provisions. 1401.11 Section 1401.11 Food and Drugs OFFICE OF NATIONAL DRUG CONTROL POLICY PUBLIC AVAILABILITY OF... United States on a postal money order or personal check or bank draft drawn on a bank in the United...

7 CFR 1150.156 - Charges and penalties.

Code of Federal Regulations, 2013 CFR

2013-01-01

... assessment and any late charges to the Secretary in the form of a negotiable instrument made payable to “USDA.” The payment shall be mailed to a location designated by the Secretary or sent in an electronic form... penalty shall accrue to the United States and may be recovered in a civil suit brought by the United...

7 CFR 1150.156 - Charges and penalties.

Code of Federal Regulations, 2014 CFR

2014-01-01

... assessment and any late charges to the Secretary in the form of a negotiable instrument made payable to “USDA.” The payment shall be mailed to a location designated by the Secretary or sent in an electronic form... penalty shall accrue to the United States and may be recovered in a civil suit brought by the United...

7 CFR 1150.156 - Charges and penalties.

Code of Federal Regulations, 2012 CFR

2012-01-01

... assessment and any late charges to the Secretary in the form of a negotiable instrument made payable to “USDA.” The payment shall be mailed to a location designated by the Secretary or sent in an electronic form... penalty shall accrue to the United States and may be recovered in a civil suit brought by the United...

Highly efficient tandem organic light-emitting devices employing an easily fabricated charge generation unit

NASA Astrophysics Data System (ADS)

Yang, Huishan; Yu, Yaoyao; Wu, Lishuang; Qu, Biao; Lin, Wenyan; Yu, Ye; Wu, Zhijun; Xie, Wenfa

2018-02-01

We have realized highly efficient tandem organic light-emitting devices (OLEDs) employing an easily fabricated charge generation unit (CGU) combining 1,4,5,8,9,11-hexaazatriphenylene-hexacarbonitrile with ultrathin bilayers of CsN3 and Al. The charge generation and separation processes of the CGU have been demonstrated by studying the differences in the current density-voltage characteristics of external-carrier-excluding devices. At high luminances of 1000 and 10000 cd/m2, the current efficiencies of the phosphorescent tandem device are about 2.2- and 2.3-fold those of the corresponding single-unit device, respectively. Simultaneously, an efficient tandem white OLED exhibiting high color stability and warm white emission has also been fabricated.

DFT computational analysis of piracetam.

PubMed

Rajesh, P; Gunasekaran, S; Seshadri, S; Gnanasambandan, T

2014-11-11

Density functional theory calculation with B3LYP using 6-31G(d,p) and 6-31++G(d,p) basis set have been used to determine ground state molecular geometries. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of piracetam is calculated using B3LYP/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO/NLMO analysis. The calculation of first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. Molecular electrostatic potential (MEP) at a point in the space around a molecule gives an indication of the net electrostatic effect produced at that point by the total charge distribution of the molecule. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charge is also calculated. Because of vibrational analysis, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-Vis spectra and electronic absorption properties are explained and illustrated from the frontier molecular orbitals. Copyright © 2014 Elsevier B.V. All rights reserved.

Design of a software for calculating isoelectric point of a polypeptide according to their net charge using the graphical programming language LabVIEW.

PubMed

Tovar, Glomen

2018-01-01

A software to calculate the net charge and to predict the isoelectric point (pI) of a polypeptide is developed in this work using the graphical programming language LabVIEW. Through this instrument the net charges of the ionizable residues of the polypeptide chains of the proteins are calculated at different pH values, tabulated, pI is predicted and an Excel (-xls) type file is generated. In this work, the experimental values of the pIs (pI) of different proteins are compared with the values of the pIs (pI) calculated graphically, achieving a correlation coefficient (R) of 0.934746 which represents a good reliability for a p < 0.01. In this way the generated program can constitute an instrument applicable in the laboratory, facilitating the calculation to graduate students and junior researchers. © 2017 by The International Union of Biochemistry and Molecular Biology, 46(1):39-46, 2018. © 2017 The International Union of Biochemistry and Molecular Biology.

Stochastic charging of dust grains in planetary rings: Diffusion rates and their effects on Lorentz resonances

NASA Technical Reports Server (NTRS)

Schaffer, L.; Burns, J. A.

1995-01-01

Dust grains in planetary rings acquire stochastically fluctuating electric charges as they orbit through any corotating magnetospheric plasma. Here we investigate the nature of this stochastic charging and calculate its effect on the Lorentz resonance (LR). First we model grain charging as a Markov process, where the transition probabilities are identified as the ensemble-averaged charging fluxes due to plasma pickup and photoemission. We determine the distribution function P(t;N), giving the probability that a grain has N excess charges at time t. The autocorrelation function tau(sub q) for the strochastic charge process can be approximated by a Fokker-Planck treatment of the evolution equations for P(t; N). We calculate the mean square response to the stochastic fluctuations in the Lorentz force. We find that transport in phase space is very small compared to the resonant increase in amplitudes due to the mean charge, over the timescale that the oscillator is resonantly pumped up. Therefore the stochastic charge variations cannot break the resonant interaction; locally, the Lorentz resonance is a robust mechanism for the shaping of etheral dust ring systems. Slightly stronger bounds on plasma parameters are required when we consider the longer transit times between Lorentz resonances.

PARMELA_B: a new version of PARMELA with coherent synchrotron radiation effects and a finite difference space charge routine

NASA Astrophysics Data System (ADS)

Koltenbah, Benjamin E. C.; Parazzoli, Claudio G.; Greegor, Robert B.; Dowell, David H.

2002-07-01

Recent interest in advanced laser light sources has stimulated development of accelerator systems of intermediate beam energy, 100-200 MeV, and high charge, 1-10 nC, for high power FEL applications and high energy, 1-2 GeV, high charge, SASE-FEL applications. The current generation of beam transport codes which were developed for high-energy, low-charge beams with low self-fields are inadequate to address this energy and charge regime, and better computational tools are required to accurately calculate self-fields. To that end, we have developed a new version of PARMELA, named PARMELA_B and written in Fortran 95, which includes a coherent synchrotron radiation (CSR) routine and an improved, generalized space charge (SC) routine. An electron bunch is simulated by a collection of macro-particles, which traverses a series of beam line elements. At each time step through the calculation, the momentum of each particle is updated due to the presence of external and self-fields. The self-fields are due to CSR and SC. For the CSR calculations, the macro-particles are further combined into macro-particle-bins that follow the central trajectory of the bend. The energy change through the time step is calculated from expressions derived from the Liénard-Wiechart formulae, and from this energy change the particle's momentum is updated. For the SC calculations, we maintain the same rest-frame-electrostatic approach of the original PARMELA; however, we employ a finite difference Poisson equation solver instead of the symmetrical ring algorithm of the original code. In this way, we relax the symmetry assumptions in the original code. This method is based upon standard numerical procedures and conserves momentum to first order. The SC computational grid is adaptive and conforms to the size of the pulse as it evolves through the calculation. We provide descriptions of these two algorithms, validation comparisons with other CSR and SC methods, and a limited comparison with experimental results.

Selective photon counter for digital x-ray mammography tomosynthesis

NASA Astrophysics Data System (ADS)

Goldan, Amir H.; Karim, Karim S.; Rowlands, J. A.

2006-03-01

Photon counting is an emerging detection technique that is promising for mammography tomosynthesis imagers. In photon counting systems, the value of each image pixel is equal to the number of photons that interact with the detector. In this research, we introduce the design and implementation of a low noise, novel selective photon counting pixel for digital mammography tomosynthesis in crystalline silicon CMOS (complementary metal oxide semiconductor) 0.18 micron technology. The design comprises of a low noise charge amplifier (CA), two low offset voltage comparators, a decision-making unit (DMU), a mode selector, and a pseudo-random counter. Theoretical calculations and simulation results of linearity, gain, and noise of the photon counting pixel are presented.

Electrospun Polyaniline/Polyethylene Oxide Nanofiber Field Effect Transistor

NASA Technical Reports Server (NTRS)

Pinto, N. J.; Johnson, A. T.; MacDiarmid, A. G.; Mueller, C. H.; Theofylaktos, N.; Robinson, D. C.; Miranda, F. A.

2003-01-01

We report on the observation of field effect transistor (FET) behavior in electrospun camphorsulfonic acid doped polyaniline(PANi)/polyethylene oxide(PE0) nanofibers. Saturation channel currents are observed at surprisingly low source/drain voltages. The hole mobility in the depletion regime is 1.4 x 10(exp -4) sq cm/V s while the 1-D charge density (at zero gate bias) is calculated to be approximately 1 hole per 50 two-ring repeat units of polyaniline, consistent with the rather high channel conductivity (approx. 10(exp -3) S/cm). Reducing or eliminating the PEO content in the fiber is expected to enhance device parameters. Electrospinning is thus proposed as a simple method of fabricating 1-D polymer FET's.

Electrospray methodologies for characterization and deposition of nanoparticles

NASA Astrophysics Data System (ADS)

Modesto Lopez, Luis Balam

Electrospray is an aerosolization method that generates highly charged droplets from solutions or suspensions and, after a series of solvent evaporation -- droplet fission cycles, it results in particles carrying multiple charges. Highly charged particles are used in a variety of applications, including particle characterization, thin film deposition, nanopatterning, and inhalation studies among several others. In this work, a soft X-ray photoionization was coupled with an electrospray to obtain monodisperse, singly charged nanoparticles for applications in online size characterization with electrical mobility analysis. Photoionization with the soft X-ray charger enhanced the diffusion neutralization rate of the highly charged bacteriophages, proteins, and solid particles. The effect of nanoparticle surface charge and nanoparticle agglomeration in liquids on the electrospray process was studied experimentally and a modified expression to calculate the effective electrical conductivity of nanosuspensions was proposed. The effective electrical conductivity of TiO2 nanoparticle suspensions is strongly dependent on the electrical double layer and the agglomeration dynamics of the particles; and such dependence is more remarkable in liquids with low ionic strength. TiO2 nanoparticle agglomerates with nearly monodisperse sizes in the nanometer and submicrometer ranges were generated, by electrospraying suspensions with tuned effective electrical conductivity, and used to deposit photocatalytic films for water-splitting. Nanostructured films of iron oxide with uniform distribution of particles over the entire deposition area were formed with an electrospray system. The micro-Raman spectra of the iron oxide films showed that transverse and longitudinal optical modes are highly sensitive to the crystallize size of the electrospray-deposited films. The fabrication of films of natural light-harvesting complexes, with the aim of designing biohybrid photovoltaic devices, was explored with an electrospray. The ability to charge chlorosomes with large number of charges allowed their ballistic deposition onto TiO2 nanostructured columnar films simultaneously maintaining their light-harvesting properties. Single units of natural light-harvesting complexes were isolated in charged electrospray droplets for subsequent size characterization. The charge distribution of natural light-harvesting complexes, aerosolized with a collision nebulizer, was determined with tandem differential mobility analysis. It was found that nebulized light-harvesting complexes were multiply charged; hence they have potential applications in the deposition of functional films using electric fields. The studies conducted as part of this dissertation addressed fundamental issues in the characterization and deposition of nanoparticle suspensions and elucidated applications of the electrospray technique, particularly for solar energy utilization.

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field

PubMed Central

Shore, Joel D.; Thurston, George M.

2018-01-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (pH-pK,W) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of pH-pK and W, and 1/W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of 74 lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (pH-pK,W) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions. PMID:26764648

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field.

PubMed

Shore, Joel D; Thurston, George M

2015-12-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (pH-pK,W) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of pH-pK and W, and 1/W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of √74 lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (pH-pK,W) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions.

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field

NASA Astrophysics Data System (ADS)

Shore, Joel D.; Thurston, George M.

2015-12-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (p H-p K ,W ) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of p H-p K and W , and 1 /W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of √{74 } lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (p H-p K ,W ) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions.

Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions

PubMed Central

Onufriev, Alexey V.

2013-01-01

We propose an approach for approximating electrostatic charge distributions with a small number of point charges to optimally represent the original charge distribution. By construction, the proposed optimal point charge approximation (OPCA) retains many of the useful properties of point multipole expansion, including the same far-field asymptotic behavior of the approximate potential. A general framework for numerically computing OPCA, for any given number of approximating charges, is described. We then derive a 2-charge practical point charge approximation, PPCA, which approximates the 2-charge OPCA via closed form analytical expressions, and test the PPCA on a set of charge distributions relevant to biomolecular modeling. We measure the accuracy of the new approximations as the RMS error in the electrostatic potential relative to that produced by the original charge distribution, at a distance the extent of the charge distribution–the mid-field. The error for the 2-charge PPCA is found to be on average 23% smaller than that of optimally placed point dipole approximation, and comparable to that of the point quadrupole approximation. The standard deviation in RMS error for the 2-charge PPCA is 53% lower than that of the optimal point dipole approximation, and comparable to that of the point quadrupole approximation. We also calculate the 3-charge OPCA for representing the gas phase quantum mechanical charge distribution of a water molecule. The electrostatic potential calculated by the 3-charge OPCA for water, in the mid-field (2.8 Å from the oxygen atom), is on average 33.3% more accurate than the potential due to the point multipole expansion up to the octupole order. Compared to a 3 point charge approximation in which the charges are placed on the atom centers, the 3-charge OPCA is seven times more accurate, by RMS error. The maximum error at the oxygen-Na distance (2.23 Å ) is half that of the point multipole expansion up to the octupole order. PMID:23861790

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

PubMed Central

Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

2018-01-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 × 54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γB charge pairs. We model intrinsic pK values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of pK values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic pK values for isolated γB molecules and we calculate the probabilities of leading proton occupancy configurations, for 4 < pH < 8 and Debye screening lengths from 6 to 20 Å. We select the interior dielectric value to model γB titration data. At pH 7.1 and Debye length 6.0 Å, on a given γB molecule the predicted top occupancy pattern is present nearly 20% of the time, and 90% of the time one or another of the first 100 patterns will be present. Many of these occupancy patterns differ in net charge sign as well as in surface voltage profile. We illustrate how charge pattern probabilities deviate from the multinomial distribution that would result from use of effective pK values alone and estimate the extents to which γB charge pattern distributions broaden at lower pH and narrow as ionic strength is lowered. These results suggest that for accurate modeling of orientation-dependent γB-γB interactions, consideration of numerous pairs of proton occupancy patterns will be needed. PMID:29346981

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin.

PubMed

Wahle, Christopher W; Martini, K Michael; Hollenbeck, Dawn M; Langner, Andreas; Ross, David S; Hamilton, John F; Thurston, George M

2017-09-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γB) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γB charge pairs. We model intrinsic pK values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of pK values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic pK values for isolated γB molecules and we calculate the probabilities of leading proton occupancy configurations, for 4

Model for screened, charge-regulated electrostatics of an eye lens protein: Bovine gammaB-crystallin

NASA Astrophysics Data System (ADS)

Wahle, Christopher W.; Martini, K. Michael; Hollenbeck, Dawn M.; Langner, Andreas; Ross, David S.; Hamilton, John F.; Thurston, George M.

2017-09-01

We model screened, site-specific charge regulation of the eye lens protein bovine gammaB-crystallin (γ B ) and study the probability distributions of its proton occupancy patterns. Using a simplified dielectric model, we solve the linearized Poisson-Boltzmann equation to calculate a 54 ×54 work-of-charging matrix, each entry being the modeled voltage at a given titratable site, due to an elementary charge at another site. The matrix quantifies interactions within patches of sites, including γ B charge pairs. We model intrinsic p K values that would occur hypothetically in the absence of other charges, with use of experimental data on the dependence of p K values on aqueous solution conditions, the dielectric model, and literature values. We use Monte Carlo simulations to calculate a model grand-canonical partition function that incorporates both the work-of-charging and the intrinsic p K values for isolated γ B molecules and we calculate the probabilities of leading proton occupancy configurations, for 4

32 CFR 552.83 - Standards of fairness.

Code of Federal Regulations, 2010 CFR

2010-07-01

....83 Standards of fairness. (a) No finance charge contracted for, made, or received under any contract.... There shall be no penalty for prepayment and in the event of prepayment, that portion of the finance... charges which would have been ratably payable had finance charges been calculated and payable as equal...

Δ(1232) axial charge and form factors from lattice QCD.

PubMed

Alexandrou, Constantia; Gregory, Eric B; Korzec, Tomasz; Koutsou, Giannis; Negele, John W; Sato, Toru; Tsapalis, Antonios

2011-09-30

We present the first calculation on the Δ axial vector and pseudoscalar form factors using lattice QCD. Two Goldberger-Treiman relations are derived and examined. A combined chiral fit is performed to the nucleon axial charge, N to Δ axial transition coupling constant and Δ axial charge.

Energy of charged states in the acetanilide crystal: Trapping of charge-transfer states at vacancies as a possible mechanism for optical damage

NASA Astrophysics Data System (ADS)

Tsiaousis, D.; Munn, R. W.

2004-04-01

Calculations for the acetanilide crystal yield the effective polarizability (16.6 Å3), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy WD is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy EC to give the screened Coulomb energy Escr; screening is nearly isotropic, with Escr≈EC/2.7. For CT pairs WD reduces to a term δWD arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G** level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, δWD reaches -0.9 eV and modifies the sequence of CT energies markedly from that of Escr, giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and WD near a vacancy are calculated; WD changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but δWD and EC do not change. A vacancy yields a positive change ΔP that scatters a charge or CT pair, but the change ΔWD can be negative and large enough to outweigh ΔP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported.

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications.

PubMed

Swerts, Ben; Chibotaru, Liviu F; Lindh, Roland; Seijo, Luis; Barandiaran, Zoila; Clima, Sergiu; Pierloot, Kristin; Hendrickx, Marc F A

2008-04-01

In this article, we present a fragment model potential approach for the description of the crystalline environment as an extension of the use of embedding ab initio model potentials (AIMPs). The biggest limitation of the embedding AIMP method is the spherical nature of its model potentials. This poses problems as soon as the method is applied to crystals containing strongly covalently bonded structures with highly nonspherical electron densities. The newly proposed method addresses this problem by keeping the full electron density as its model potential, thus allowing one to group sets of covalently bonded atoms into fragments. The implementation in the MOLCAS 7.0 quantum chemistry package of the new method, which we call the embedding fragment ab inito model potential method (embedding FAIMP), is reported here, together with results of CASSCF/CASPT2 calculations. The developed methodology is applied for two test problems: (i) the investigation of the lowest ligand field states (2)A1 and (2)B1 of the Cr(V) defect in the YVO4 crystal and (ii) the investigation of the lowest ligand field and ligand-metal charge transfer (LMCT) states at the Mn(II) substitutional impurity doped into CaCO3. Comparison with similar calculations involving AIMPs for all environmental atoms, including those from covalently bounded units, shows that the FAIMP treatment of the YVO4 units surrounding the CrO4(3-) cluster increases the excitation energy (2)B1 → (2)A1 by ca. 1000 cm(-1) at the CASSCF level of calculation. In the case of the Mn(CO3)6(10-) cluster, the FAIMP treatment of the CO3(2-) units of the environment give smaller corrections, of ca. 100 cm(-1), for the ligand-field excitation energies, which is explained by the larger ligands of this cluster. However, the correction for the energy of the lowest LMCT transition is found to be ca. 600 cm(-1) for the CASSCF and ca. 1300 cm(-1) for the CASPT2 calculation.

Protein charge ladders reveal that the net charge of ALS-linked superoxide dismutase can be different in sign and magnitude from predicted values

PubMed Central

Shi, Yunhua; Abdolvahabi, Alireza; Shaw, Bryan F

2014-01-01

This article utilized “protein charge ladders”—chemical derivatives of proteins with similar structure, but systematically altered net charge—to quantify how missense mutations that cause amyotrophic lateral sclerosis (ALS) affect the net negative charge (Z) of superoxide dismutase-1 (SOD1) as a function of subcellular pH and Zn2+ stoichiometry. Capillary electrophoresis revealed that the net charge of ALS-variant SOD1 can be different in sign and in magnitude—by up to 7.4 units per dimer at lysosomal pH—than values predicted from standard pKa values of amino acids and formal oxidation states of metal ions. At pH 7.4, the G85R, D90A, and G93R substitutions diminished the net negative charge of dimeric SOD1 by up to +2.29 units more than predicted; E100K lowered net charge by less than predicted. The binding of a single Zn2+ to mutant SOD1 lowered its net charge by an additional +2.33 ± 0.01 to +3.18 ± 0.02 units, however, each protein regulated net charge when binding a second, third, or fourth Zn2+ (ΔZ < 0.44 ± 0.07 per additional Zn2+). Both metalated and apo-SOD1 regulated net charge across subcellular pH, without inverting from negative to positive at the theoretical pI. Differential scanning calorimetry, hydrogen-deuterium exchange, and inductively coupled plasma mass spectrometry confirmed that the structure, stability, and metal content of mutant proteins were not significantly affected by lysine acetylation. Measured values of net charge should be used when correlating the biophysical properties of a specific ALS-variant SOD1 protein with its observed aggregation propensity or clinical phenotype. PMID:25052939

Application of hyperspherical harmonics expansion method to the low-lying bound S-states of exotic two-muon three-body systems

NASA Astrophysics Data System (ADS)

Khan, Md. Abdul

2014-09-01

In this paper, energies of the low-lying bound S-states (L = 0) of exotic three-body systems, consisting a nuclear core of charge +Ze (Z being atomic number of the core) and two negatively charged valence muons, have been calculated by hyperspherical harmonics expansion method (HHEM). The three-body Schrödinger equation is solved assuming purely Coulomb interaction among the binary pairs of the three-body systems XZ+μ-μ- for Z = 1 to 54. Convergence pattern of the energies have been checked with respect to the increasing number of partial waves Λmax. For available computer facilities, calculations are feasible up to Λmax = 28 partial waves, however, calculation for still higher partial waves have been achieved through an appropriate extrapolation scheme. The dependence of bound state energies has been checked against increasing nuclear charge Z and finally, the calculated energies have been compared with the ones of the literature.

Large Charge-Transfer Energy in LiFePO4 Revealed by Full-Multiplet Calculation for the Fe L3 -edge Soft X-ray Emission Spectra.

PubMed

Asakura, Daisuke; Nanba, Yusuke; Makinose, Yuki; Matsuda, Hirofumi; Glans, Per-Anders; Guo, Jinghua; Hosono, Eiji

2018-04-17

We analyzed the Fe 3d electronic structure in LiFePO 4 /FePO 4 (LFP/FP) nanowire with a high cyclability by using soft X-ray emission spectroscopy (XES) combined with configuration-interaction full-multiplet (CIFM) calculation. The ex situ Fe L 2,3 -edge resonant XES (RXES) spectra for LFP and FP are ascribed to oxidation states of Fe 2+ and Fe 3+ , respectively. CIFM calculations for Fe 2+ and Fe 3+ states reproduced the Fe L 3 RXES spectra for LFP and FP, respectively. In the calculations for both states, the charge-transfer energy was considerably larger than those for typical iron oxides, indicating very little electron transfer from the O 2p to Fe 3d orbitals and a weak hybridization on the Fe-O bond during the charge-discharge reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Statistical mechanics of light elements at high pressure. VI - Liquid-state calculations with Thomas-Fermi-Dirac theory

NASA Technical Reports Server (NTRS)

Macfarlane, J. J.

1984-01-01

A model free energy is developed for hydrogen-helium mixtures based on solid-state Thomas-Fermi-Dirac calculations at pressures relevant to the interiors of giant planets. Using a model potential similar to that for a two-component plasma, effective charges for the nuclei (which are in general smaller than the actual charges because of screening effects) are parameterized, being constrained by calculations at a number of densities, compositions, and lattice structures. These model potentials are then used to compute the equilibrium properties of H-He fluids using a charged hard-sphere model. The results find critical temperatures of about 0 K, 500 K, and 1500 K, for pressures of 10, 100, and 1000 Mbar, respectively. These phase separation temperatures are considerably lower (approximately 6,000-10,000 K) than those found from calculations using free electron perturbation theory, and suggest that H-He solutions should be stable against phase separation in the metallic zones of Jupiter and Saturn.

Spectral method for the static electric potential of a charge density in a composite medium

NASA Astrophysics Data System (ADS)

Bergman, David J.; Farhi, Asaf

2018-04-01

A spectral representation for the static electric potential field in a two-constituent composite medium is presented. A theory is developed for calculating the quasistatic eigenstates of Maxwell's equations for such a composite. The local physical potential field produced in the system by a given source charge density is expanded in this set of orthogonal eigenstates for any position r. The source charges can be located anywhere, i.e., inside any of the constituents. This is shown to work even if the eigenfunctions are normalized in an infinite volume. If the microstructure consists of a cluster of separate inclusions in a uniform host medium, then the quasistatic eigenstates of all the separate isolated inclusions can be used to calculate the eigenstates of the total structure as well as the local potential field. Once the eigenstates are known for a given host and a given microstructure, then calculation of the local field only involves calculating three-dimensional integrals of known functions and solving sets of linear algebraic equations.

Crystallochromy of perylene pigments: Interference between Frenkel excitons and charge-transfer states

NASA Astrophysics Data System (ADS)

Gisslén, Linus; Scholz, Reinhard

2009-09-01

The optical properties of perylene-based pigments are arising from the interplay between neutral molecular excitations and charge transfer between adjacent molecules. In the crystalline phase, these excitations are coupled via electron and hole transfer, two quantities relating directly to the width of the conduction and valence band in the crystalline phase. Based on the crystal structure determined by x-ray diffraction, density-functional theory (DFT) and Hartree-Fock are used for the calculation of the electronic states of a dimer of stacked molecules. The resulting transfer parameters for electron and hole are used in an exciton model for the coupling between Frenkel excitons and charge-transfer states. The deformation of the positively or negatively charged molecular ions with respect to the neutral ground state is calculated with DFT and the geometry in the optically excited state is deduced from time-dependent DFT and constrained DFT. All of these deformations are interpreted in terms of the elongation of an effective internal vibration which is used subsequently in the exciton model for the crystalline phase. A comparison between the calculated dielectric function and the observed optical spectra allows to deduce the relative energetic position of Frenkel excitons and the charge-transfer state involving stack neighbors, a key parameter for various electronic and optoelectronic device applications. For five out of six perylene pigments studied in the present work, this exciton model results in excellent agreement between calculated and observed optical properties.

Airblast Simulator Studies.

DTIC Science & Technology

1984-02-01

RAREFACTION WAVE ELIMINATOR CONSIDERATIONS 110 5.1 FLIP CALCULATIONS 110 5.2 A PASSIVE/ACTIVE RWE 118 6 DISTRIBUTED FUEL AIR EXPLOSIVES 120 REFERENCES 123 TA...conventional and distributed-charge fuel- air explosive charges used in a study of the utility of distributed charge FAE systems for blast simulation. The...limited investigation of distributed charge fuel air explosive configurations for blast simulator applications. During the course of this study

Electrochemical energy storage devices comprising self-compensating polymers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Johnson, Paul; Bautista-Martinez, Jose Antonio; Friesen, Cody

The disclosed technology relates generally to devices comprising conductive polymers and more particularly to electrochemical devices comprising self-compensating conductive polymers. In one aspect, electrochemical energy storage device comprises a negative electrode comprising an active material including a redox-active polymer. The device additionally comprises a positive electrode comprising an active material including a redox-active polymer. The device further comprises an electrolyte material interposed between the negative electrode and positive electrode and configured to conduct mobile counterions therethrough between the negative electrode and positive electrode. At least one of the negative electrode redox-active polymer and the positive electrode redox-active polymer comprises amore » zwitterionic polymer unit configured to reversibly switch between a zwitterionic state in which the zwitterionic polymer unit has first and second charge centers having opposite charge states that compensate each other, and a non-zwitterionic state in which the zwitterionic polymer unit has one of the first and second charge centers whose charge state is compensated by mobile counterions.« less

Effect of incorporation of nitrogen atoms in Al2O3 gate dielectric of wide-bandgap-semiconductor MOSFET on gate leakage current and negative fixed charge

NASA Astrophysics Data System (ADS)

Kojima, Eiji; Chokawa, Kenta; Shirakawa, Hiroki; Araidai, Masaaki; Hosoi, Takuji; Watanabe, Heiji; Shiraishi, Kenji

2018-06-01

We performed first-principle calculations to investigate the effect of incorporation of N atoms into Al2O3 gate dielectrics. Our calculations show that the defect levels generated by VO in Al2O3 are the origin of the stress-induced gate leakage current and that VOVAl complexes in Al2O3 cause negative fixed charge. We revealed that the incorporation of N atoms into Al2O3 eliminates the VO defect levels, reducing the stress-induced gate leakage current. Moreover, this suppresses the formation of negatively charged VOVAl complexes. Therefore, AlON can reduce both stress-induced gate leakage current and negative fixed charge in wide-bandgap-semiconductor MOSFETs.

Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins.

PubMed

Gunner, M R; Baker, N A

2016-01-01

Proteins change their charge state through protonation and redox reactions as well as through binding charged ligands. The free energy of these reactions is dominated by solvation and electrostatic energies and modulated by protein conformational relaxation in response to the ionization state changes. Although computational methods for calculating these interactions can provide very powerful tools for predicting protein charge states, they include several critical approximations of which users should be aware. This chapter discusses the strengths, weaknesses, and approximations of popular computational methods for predicting charge states and understanding the underlying electrostatic interactions. The goal of this chapter is to inform users about applications and potential caveats of these methods as well as outline directions for future theoretical and computational research. © 2016 Elsevier Inc. All rights reserved.

A multi-state fragment charge difference approach for diabatic states in electron transfer: Extension and automation

NASA Astrophysics Data System (ADS)

Yang, Chou-Hsun; Hsu, Chao-Ping

2013-10-01

The electron transfer (ET) rate prediction requires the electronic coupling values. The Generalized Mulliken-Hush (GMH) and Fragment Charge Difference (FCD) schemes have been useful approaches to calculate ET coupling from an excited state calculation. In their typical form, both methods use two eigenstates in forming the target charge-localized diabatic states. For problems involve three or four states, a direct generalization is possible, but it is necessary to pick and assign the locally excited or charge-transfer states involved. In this work, we generalize the 3-state scheme for a multi-state FCD without the need of manual pick or assignment for the states. In this scheme, the diabatic states are obtained separately in the charge-transfer or neutral excited subspaces, defined by their eigenvalues in the fragment charge-difference matrix. In each subspace, the Hamiltonians are diagonalized, and there exist off-diagonal Hamiltonian matrix elements between different subspaces, particularly the charge-transfer and neutral excited diabatic states. The ET coupling values are obtained as the corresponding off-diagonal Hamiltonian matrix elements. A similar multi-state GMH scheme can also be developed. We test the new multi-state schemes for the performance in systems that have been studied using more than two states with FCD or GMH. We found that the multi-state approach yields much better charge-localized states in these systems. We further test for the dependence on the number of state included in the calculation of ET couplings. The final coupling values are converged when the number of state included is increased. In one system where experimental value is available, the multi-state FCD coupling value agrees better with the previous experimental result. We found that the multi-state GMH and FCD are useful when the original two-state approach fails.

22 CFR 1101.11 - Fees.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 22 Foreign Relations 2 2011-04-01 2009-04-01 true Fees. 1101.11 Section 1101.11 Foreign Relations INTERNATIONAL BOUNDARY AND WATER COMMISSION, UNITED STATES AND MEXICO, UNITED STATES SECTION PRIVACY ACT OF 1974 § 1101.11 Fees. (a) Under the Act, fees can only be charged for the cost of copying records. No fees may be charged for the time it take...

Charge deposition model for investigating SE-microdose effect in trench power MOSFETs

NASA Astrophysics Data System (ADS)

Xin, Wan; Weisong, Zhou; Daoguang, Liu; Hanliang, Bo; Jun, Xu

2015-05-01

It was demonstrated that heavy ions can induce large current—voltage (I-V) characteristics shift in commercial trench power MOSFETs, named single event microdose effect (SE-microdose effect). A model is presented to describe this effect. This model calculates the charge deposition by a single heavy ion hitting oxide and the subsequent charge transport under an electric field. Holes deposited at the SiO2/Si interface by a Xe ion are calculated by using this model. The calculated results were then used in Sentaurus TCAD software to simulate a trench power MOSFET's I-V curve shift after a Xe ion has hit it. The simulation results are consistent with the related experiment's data. In the end, several factors which affect the SE-microdose effect in trench power MOSFETs are investigated by using this model.

Sea quarks contribution to the nucleon magnetic moment and charge radius at the physical point

NASA Astrophysics Data System (ADS)

Sufian, Raza Sabbir; Yang, Yi-Bo; Liang, Jian; Draper, Terrence; Liu, Keh-Fei; χ QCD Collaboration

2017-12-01

We report a comprehensive analysis of the light and strange disconnected-sea quarks contribution to the nucleon magnetic moment, charge radius, and the electric and magnetic form factors. The lattice QCD calculation includes ensembles across several lattice volumes and lattice spacings with one of the ensembles at the physical pion mass. We adopt a model-independent extrapolation of the nucleon magnetic moment and the charge radius. We have performed a simultaneous chiral, infinite volume, and continuum extrapolation in a global fit to calculate results in the continuum limit. We find that the combined light and strange disconnected-sea quarks contribution to the nucleon magnetic moment is μM(DI )=-0.022 (11 )(09 ) μN and to the nucleon mean square charge radius is ⟨r2⟩E(DI ) =-0.019 (05 )(05 ) fm2 which is about 1 /3 of the difference between the ⟨rp2⟩E of electron-proton scattering and that of a muonic atom and so cannot be ignored in obtaining the proton charge radius in the lattice QCD calculation. The most important outcome of this lattice QCD calculation is that while the combined light-sea and strange quarks contribution to the nucleon magnetic moment is small at about 1%, a negative 2.5(9)% contribution to the proton mean square charge radius and a relatively larger positive 16.3(6.1)% contribution to the neutron mean square charge radius come from the sea quarks in the nucleon. For the first time, by performing global fits, we also give predictions of the light and strange disconnected-sea quarks contributions to the nucleon electric and magnetic form factors at the physical point and in the continuum and infinite volume limits in the momentum transfer range of 0 ≤Q2≤0.5 GeV2 .

Reaction of nitrosonium cation with resorc[4]arenes activated by supramolecular control: covalent bond formation.

PubMed

Ghirga, Francesca; D'Acquarica, Ilaria; Delle Monache, Giuliano; Mannina, Luisa; Molinaro, Carmela; Nevola, Laura; Sobolev, Anatoly P; Pierini, Marco; Botta, Bruno

2013-07-19

Resorc[4]arenes 1 and 2, which previously proved to entrap NO(+) cation within their cavities under conditions of host-to-guest excess, were treated with a 10-fold excess of NOBF4 salt in chloroform. Kinetic and spectral UV-visible analyses revealed the formation of isomeric 1:2 complexes as a direct evolution of the previously observed event. Accordingly, three-body 1-(NO(+))2 and 2-(NO(+))2 adducts were built by MM and fully optimized by DFT calculations at the B3LYP/6-31G(d) level of theory. Notably, covalent nitration products 4, 5 and 6, 7 were obtained by reaction of NOBF4 salt with host 1 and 2, respectively, involving macrocycle ring-opening and insertion of a nitro group in one of the four aromatic rings. In particular, compounds 4 and 6, both containing a trans-double bond in the place of the methine bridge, were oxidized to aldehydes 5 and 7, respectively, after addition of water to the reaction mixture. Calculation of the charge and frontier orbitals of the aromatic donor (HOMO) and the NO(+) acceptor (LUMO) clearly suggests an ipso electrophilic attack by a first NO(+) unit on the resorcinol ring, mediated by the second NO(+) unit.

Calculation of gas release from DC and AC arc furnaces in a foundry

NASA Astrophysics Data System (ADS)

Krutyanskii, M. M.; Nekhamin, S. M.; Rebikov, E. M.

2016-12-01

A procedure for the calculation of gas release from arc furnaces is presented. The procedure is based on the stoichiometric ratios of the oxidation of carbon in liquid iron during the oxidation heat period and the oxidation of iron from a steel charge by oxygen in the period of solid charge melting during the gas exchange of the furnace cavity with the external atmosphere.

GPS Radiation Measurements: Instrument Modeling and Simulation (Project w14_gpsradiation)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sullivan, John P.

The following topics are covered: electron response simulations and typical calculated response. Monte Carlo calculations of the response of future charged particle instruments (dosimeters) intended to measure the flux of charged particles in space were performed. The electron channels are called E1- E11 – each of which is intended to detect a different range of electron energies. These instruments are on current and future GPS satellites.

Photogrammetry of the particle trajectories on DIPOLE WEST Shots 8, 9, 10, and 11. Volume III. Shot 8. Final report, 1 October--31 December 1977

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dewey, J.M.; McMillin, D.J.; Trill, D.

1978-01-01

This volume describes the photogrammetry and analysis of the particle trajectories in blast waves produced by the simultaneous detonation of two spherical 1080-lb (490-kg) Pentolite charges (DIPOLE WEST Shot 8). One of the charges was positioned at a height of 25 feet above smooth ground, and the second charge 50 feet above the first. Photogrammetrical measurements were made of the trajectories of air particle flow tracers (smoke puffs), which had been placed in a vertical grid at heights ranging from 3 to 58 feet above the ground and at radial distances ranging from 25 to 140 feet from the verticalmore » axis through the charges. From the measured particle trajectories, calculations were made, as described in AD-A058 377. From the shock front times-of-arrival, calculations were made of the shock velocities and, in turn, the peak particle velocities, air densities and hydrostatic overpressure immediately behind each shock. Calculations were also made of the variation with time of the particle velocity, density, hydrostatic overpressure, dynamic pressure, and total pressure at several fixed points. Results, presented both graphically and in tables, are compared to results previously calculated for the same experiment using shock front photogrammetry.« less

Thermodynamics of new black hole solutions in the Einstein-Maxwell-dilaton gravity

NASA Astrophysics Data System (ADS)

Dehghani, M.

In the present work, thermodynamics of the new black hole solutions to the four-dimensional Einstein-Maxwell-dilaton gravity theory have been studied. The dilaton potential, as the solution to the scalar field equations, has been constructed out by a linear combination of three Liouville-type potentials. Three new classes of charged dilatonic black hole solutions, as the exact solutions to the coupled equations of gravitational, electromagnetic and scalar fields, have been introduced. The conserved charge and mass of the new black holes have been calculated by utilizing Gauss's electric law and Abbott-Deser mass proposal, respectively. Also, the temperature, entropy and the electric potential of these new classes of charged dilatonic black holes have been calculated, making use of the geometrical approaches. Through a Smarr-type mass formula, the intensive parameters of the black holes have been calculated and validity of the first law of black hole thermodynamics has been confirmed. A thermal stability or phase transition analysis has been performed, making use of the canonical ensemble method. The heat capacity of the new black holes has been calculated and the points of type one- and type two-phase transitions as well as the ranges at which the new charged dilatonic black holes are locally stable have been determined, precisely.

Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

NASA Astrophysics Data System (ADS)

Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

2016-05-01

Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms that the adiabatic approximation provides an effective scheme to compute fission fragment yields. It also suggests that, at least in the framework of nuclear DFT, three-dimensional collective spaces may be a prerequisite to reach 10% accuracy in predicting pre-neutron emission fission fragment yields.

Responses of the Jovian Atmosphere to Cometary Particles and Photon Impacts

NASA Technical Reports Server (NTRS)

Dalgarno, A.

1998-01-01

Spectra of soft x-ray and EUV emissions of oxygen ions, precipitating into the Jovian atmosphere, are calculated, taking into account the dynamical character of the energy and charge distributions of the ions as they propagate. Monte-Carlo simulations are performed using experimental and theoretical cross sections of ion collisions with the atmospheric gases. The numbers of x-ray and EUV photons produced per precipitating oxygen ion are calculated as functions of the initial ion energy and charge. The energy and charge distribution functions are used to evaluate the intensities of characteristic x-ray and EUV spectral emission lines of oxygen ions in the Jovian aurora.

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

NASA Astrophysics Data System (ADS)

Lee, Nien-En; Zhou, Jin-Jian; Agapito, Luis A.; Bernardi, Marco

2018-03-01

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately accurate. We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100 -300 K , and we can predict its temperature dependence with high accuracy. We show that scattering between intermolecular phonons and holes regulates the mobility, though intramolecular phonons possess the strongest coupling with holes. We revisit the common belief that only rigid molecular motions affect carrier dynamics in organic molecular crystals. Our paper provides a quantitative and rigorous framework to compute charge transport in organic crystals and is a first step toward reconciling band theory and carrier hopping computational methods.

Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: the PTB1/PCBM low band gap system.

PubMed

Borges, Itamar; Aquino, Adélia J A; Köhn, Andreas; Nieman, Reed; Hase, William L; Chen, Lin X; Lischka, Hans

2013-12-11

A detailed quantum chemical simulation of the excitonic and charge-transfer (CT) states of a bulk heterojunction model containing poly(thieno[3,4-b]thiophene benzodithiophene) (PTB1)/[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) is reported. The largest molecular model contains two stacked PTB1 trimer chains interacting with C60 positioned on top of and lateral to the (PTB1)3 stack. The calculations were performed using the algebraic diagrammatic construction method to second order (ADC(2)). One main result of the calculations is that the CT states are located below the bright inter-chain excitonic state, directly accessible via internal conversion processes. The other important aspects of the calculations are the formation of discrete bands of CT states originating from the lateral C60's and the importance of inter-chain charge delocalization for the stability of the CT states. A simple model for the charge separation step is also given, revealing the energetic feasibility of the overall photovoltaic process.

Efficient mixing scheme for self-consistent all-electron charge density

NASA Astrophysics Data System (ADS)

Shishidou, Tatsuya; Weinert, Michael

2015-03-01

In standard ab initio density-functional theory calculations, the charge density ρ is gradually updated using the ``input'' and ``output'' densities of the current and previous iteration steps. To accelerate the convergence, Pulay mixing has been widely used with great success. It expresses an ``optimal'' input density ρopt and its ``residual'' Ropt by a linear combination of the densities of the iteration sequences. In large-scale metallic systems, however, the long range nature of Coulomb interaction often causes the ``charge sloshing'' phenomenon and significantly impacts the convergence. Two treatments, represented in reciprocal space, are known to suppress the sloshing: (i) the inverse Kerker metric for Pulay optimization and (ii) Kerker-type preconditioning in mixing Ropt. In all-electron methods, where the charge density does not have a converging Fourier representation, treatments equivalent or similar to (i) and (ii) have not been described so far. In this work, we show that, by going through the calculation of Hartree potential, one can accomplish the procedures (i) and (ii) without entering the reciprocal space. Test calculations are done with a FLAPW method.

Action growth of charged black holes with a single horizon

NASA Astrophysics Data System (ADS)

Cai, Rong-Gen; Sasaki, Misao; Wang, Shao-Jiang

2017-06-01

According to the conjecture "complexity equals action," the complexity of a holographic state is equal to the action of a Wheeler-DeWitt (WDW) patch of black holes in anti-de Sitter space. In this paper we calculate the action growth of charged black holes with a single horizon, paying attention to the contribution from a spacelike singularity inside the horizon. We consider two kinds of such charged black holes: one is a charged dilaton black hole, and the other is a Born-Infeld black hole with β2Q2<1 /4 . In both cases, although an electric charge appears in the black hole solutions, the inner horizon is absent; instead a spacelike singularity appears inside the horizon. We find that the action growth of the WDW patch of the charged black hole is finite and satisfies the Lloyd bound. As a check, we also calculate the action growth of a charged black hole with a phantom Maxwell field. In this case, although the contributions from the bulk integral and the spacelike singularity are individually divergent, these two divergences just cancel each other and a finite action growth is obtained. But in this case, the Lloyd bound is violated as expected.

Nanofibre production in spiders without electric charge.

PubMed

Joel, Anna-Christin; Baumgartner, Werner

2017-06-15

Technical nanofibre production is linked to high voltage, because nanofibres are typically produced by electrospinning. In contrast, spiders have evolved a way to produce nanofibres without high voltage. These spiders are called cribellate spiders and produce nanofibres within their capture thread production. It is suggested that their nanofibres become frictionally charged when brushed over a continuous area on the calamistrum, a comb-like structure at the metatarsus of the fourth leg. Although there are indications that electrostatic charges are involved in the formation of the thread structure, final proof is missing. We proposed three requirements to validate this hypothesis: (1) the removal of any charge during or after thread production has an influence on the structure of the thread; (2) the characteristic structure of the thread can be regenerated by charging; and (3) the thread is attracted to or repelled from differently charged objects. None of these three requirements were proven true. Furthermore, mathematical calculations reveal that even at low charges, the calculated structural assembly of the thread does not match the observed reality. Electrostatic forces are therefore not involved in the production of cribellate capture threads. © 2017. Published by The Company of Biologists Ltd.

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

PubMed

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

High-order optical vortex position detection using a Shack-Hartmann wavefront sensor.

PubMed

Luo, Jia; Huang, Hongxin; Matsui, Yoshinori; Toyoda, Haruyoshi; Inoue, Takashi; Bai, Jian

2015-04-06

Optical vortex (OV) beams have null-intensity singular points, and the intensities in the region surrounding the singular point are quite low. This low intensity region influences the position detection accuracy of phase singular point, especially for high-order OV beam. In this paper, we propose a new method for solving this problem, called the phase-slope-combining correlation matching method. A Shack-Hartmann wavefront sensor (SH-WFS) is used to measure phase slope vectors at lenslet positions of the SH-WFS. Several phase slope vectors are combined into one to reduce the influence of low-intensity regions around the singular point, and the combined phase slope vectors are used to determine the OV position with the aid of correlation matching with a pre-calculated database. Experimental results showed that the proposed method works with high accuracy, even when detecting an OV beam with a topological charge larger than six. The estimated precision was about 0.15 in units of lenslet size when detecting an OV beam with a topological charge of up to 20.

XMM-Newton Observations of MBM 12: More Constraints on the Solar Wind Charge Exchange and Local Bubble Emissions

NASA Technical Reports Server (NTRS)

Koutroumpa, Dimitra; Smith, Randall K.; Edgar, Richard J.; Kuntz, Kip D.; Plucinsky, Paul P.; Snowden, Steven L.

2010-01-01

We present the first analysis of an XMM-Newton observation of the nearby molecular cloud MBM 12. We find that in the direction of MBM 12 the total O VII (0.57 keV) triplet emission is 1.8(+0.5/-0.6) photons/sq cm/s/sr (or Line Units - LU) while for the O VIII (0.65 keV) line emission we find a 3(sigma) upper limit of <1 LU. We also use a heliospheric model to calculate the O VII and O VIII emission generated by Solar Wind Charge-eXchange (SWCX) which we compare to the XMM-Newton observations. This comparison provides new constraints on the relative heliospheric and Local Bubble contributions to the local diffuse X-ray background. The heliospheric SWCX model predicts 0.82 LU for O VII, which accounts for approx. 46+/-15% of the observed value, and 0.33 LU for the O VIII line emission consistent with the XMM-Newton observed value. We discuss our results in combination with previous observations of the MBM 12 with CHANDRA and Suzaku.

A comparison of generic drug prices in seven European countries: a methodological analysis.

PubMed

Wouters, Olivier J; Kanavos, Panos G

2017-03-31

Policymakers and researchers frequently compare the prices of medicines between countries. Such comparisons often serve as barometers of how pricing and reimbursement policies are performing. The aim of this study was to examine methodological challenges to comparing generic drug prices. We calculated all commonly used price indices based on 2013 IMS Health data on sales of 3156 generic drugs in seven European countries. There were large differences in generic drug prices between countries. However, the results varied depending on the choice of index, base country, unit of volume, method of currency conversion, and therapeutic category. The results also differed depending on whether one looked at the prices charged by manufacturers or those charged by pharmacists. Price indices are a useful statistical approach for comparing drug prices across countries, but researchers and policymakers should interpret price indices with caution given their limitations. Price-index results are highly sensitive to the choice of method and sample. More research is needed to determine the drivers of price differences between countries. The data suggest that some governments should aim to reduce distribution costs for generic drugs.

Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution.

PubMed

Fan, Jianzhong; Wang, Xin; Lin, Lili; Wang, Chuankui

2016-08-01

A series of X-shaped thermally activated delayed fluorescence (TADF) emitters are systematically studied by first-principles calculations. Effects of the cyano group adding to the acceptor unit and the hydroxyl group adding to the donor part on the optical and electrical properties are analyzed. It is found that both kinds of groups can efficiently increase the emission wavelength to realize full-color emission. Although they play different roles in modulating the energy level of frontier orbitals, the S-T energy gap, the reorganization energy and transfer integral for different molecules, they can efficiently increase the charge transfer rate and reduce the difference of electron transfer rate and hole transfer rate. These results indicate that these designed strategies are efficient to achieve balanced charge transfer rates and modulate emission colors. By analyzing the energy matching between the TADF emitters and three kinds of hosts, the emission spectra of the 3,5-bis(N-carbazolyl)benzene (mcp) and the absorption spectra of most TADF emitters have a large overlap, which provides helpful information in application of these TADF molecules.

Photoinduced ICT vs. excited rotamer intercoversion in two quadrupolar polyaromatic N-methylpyridinium cations.

PubMed

Cesaretti, A; Carlotti, B; Elisei, F; Fortuna, C G; Spalletti, A

2018-01-24

The excited state dynamics of two quadrupolar polyaromatic N-methylpyridinium cations have been fully investigated in order to acquire detailed information on their photo-induced behavior. The two molecules are symmetric push-pull compounds having a D-π-A + -π-D motif, with the same electron-acceptor central unit (A = N-methylpyridinium) and two distinctive electron-donor polyaromatic side groups (D), namely naphthyl and pyrenyl substituents. Both molecules undergo charge transfer during the absorption, as revealed by a significant solvatochromism exhibited with solvent polarity, but the fate of their excited state was found to be markedly different. The careful analysis of the data gathered from femtosecond-resolved fluorescence up-conversion and transient absorption experiments, supported by DFT quantum mechanical calculations and temperature-dependent stationary measurements, shows the leading role of intramolecular charge transfer, assisted by symmetry breaking, in the pyrenyl derivative and that of rotamer interconversion in the naphthtyl one. Both excited state processes are controlled by the viscosity rather than polarity of the solvent, and they occur during inertial solvation in low-viscous media and lengthening up to tens of picoseconds in highly viscous solvents.

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies.

PubMed

Bardhan, Jaydeep P; Jungwirth, Pavel; Makowski, Lee

2012-09-28

Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular "linear response" model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution).

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

PubMed Central

Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee

2012-01-01

Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular “linear response” model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution). PMID:23020318

Exciton-dissociation and charge-recombination processes in pentacene/C60 solar cells: theoretical insight into the impact of interface geometry.

PubMed

Yi, Yuanping; Coropceanu, Veaceslav; Brédas, Jean-Luc

2009-11-04

The exciton-dissociation and charge-recombination processes in organic solar cells based on pentacene/C(60) heterojunctions are investigated by means of quantum-mechanical calculations. The electronic couplings and the rates of exciton dissociation and charge recombination have been evaluated for several geometrical configurations of the pentacene/C(60) complex, which are relevant to bilayer and bulk heterojunctions. The results suggest that, irrespective of the actual pentacene-fullerene orientation, both pentacene-based and C(60)-based excitons are able to dissociate efficiently. Also, in the case of parallel configurations of the molecules at the pentacene/C(60) interface, the decay of the lowest charge-transfer state to the ground state is calculated to be very fast; as a result, it can compete with the dissociation process into mobile charge carriers. Since parallel configurations are expected to be found more frequently in bulk heterojunctions than in bilayer heterojunctions, the performance of pentacene/C(60) bulk-heterojunction solar cells is likely to be more affected by charge recombination than that of bilayer devices.

Representation of the Geosynchronous Plasma Environment in Spacecraft Charging Calculations

NASA Technical Reports Server (NTRS)

Davis, V. A.; Mandell, M. J.; Thomsen, M. F.

2006-01-01

Historically, our ability to predict and postdict spacecraft surface charging has been limited by the characterization of the plasma environment. One difficulty lies in the common practice of fitting the plasma data to a Maxwellian or Double Maxwellian distribution function, which may not represent the data well for charging purposes. We use electron and ion flux spectra measured by the Los Alamos National Laboratory (LANL) Magnetospheric Plasma Analyzer (MPA) to examine how the use of different spectral representations of the charged particle environment in computations of spacecraft potentials during magnetospheric substorms affects the accuracy of the results. We calculate the spacecraft potential using both the measured fluxes and several different fits to these fluxes. These measured fluxes have been corrected for the difference between the measured and calculated potential. The potential computed using the measured fluxes and the best available material properties of graphite carbon, with a secondary electron escape fraction of 81%, is within a factor of three of the measured potential for 87% of the data. Potentials calculated using a Kappa function fit to the incident electron flux distribution function and a Maxwellian function fit to the incident ion flux distribution function agree with measured potentials nearly as well as do potentials calculated using the measured fluxes. Alternative spectral representations gave less accurate estimates of potential. The use of all the components of the net flux, along with spacecraft specific average material properties, gives a better estimate of the spacecraft potential than the high energy flux alone.

Cost accounting in a surgical unit in a teaching hospital--a pilot study.

PubMed

Malalasekera, A P; Ariyaratne, M H; Fernando, R; Perera, D; Deen, K I

2003-09-01

Economic constraints remain one of the major limitations on the quality of health care even in industrialised countries. Improvement of quality will require optimising facilities within available resources. Our objective was to determine costs of surgery and to identify areas where cost reduction is possible. 80 patients undergoing routine major and intermediate surgery during a period of 6 months were selected at random. All consumables used and procedures carried out were documented. A unit cost was assigned to each of these. Costing was based on 3 main categories: preoperative (investigations, blood product related costs), operative (anaesthetic charges, consumables and theatre charges) and post-operative (investigations, consumables, hospital stay). Theatre charges included two components: fixed (consumables) and variable (dependent on time per operation). The indirect costs (e.g. administration costs, 'hotel' costs), accounted for 30%, of the total and were lower than similar costs in industrialised nations. The largest contributory factors (median, range) towards total cost were, basic hospital charges (30%; 15 to 63%); theatre charges fixed (23%; 6 to 35%) and variable (14%; 8 to 27%); and anaesthetic charges (15%; 1 to 36%). Cost reduction in patients undergoing surgery should focus on decreasing hospital stay, operating theatre time and anaesthetic expenditure. Although definite measures can be suggested from the study, further studies on these variables are necessary to optimise cost effectiveness of surgical units.

Protofit: A program for determining surface protonation constants from titration data

NASA Astrophysics Data System (ADS)

Turner, Benjamin F.; Fein, Jeremy B.

2006-11-01

Determining the surface protonation behavior of natural adsorbents is essential to understand how they interact with their environments. ProtoFit is a tool for analysis of acid-base titration data and optimization of surface protonation models. The program offers a number of useful features including: (1) enables visualization of adsorbent buffering behavior; (2) uses an optimization approach independent of starting titration conditions or initial surface charge; (3) does not require an initial surface charge to be defined or to be treated as an optimizable parameter; (4) includes an error analysis intrinsically as part of the computational methods; and (5) generates simulated titration curves for comparison with observation. ProtoFit will typically be run through ProtoFit-GUI, a graphical user interface providing user-friendly control of model optimization, simulation, and data visualization. ProtoFit calculates an adsorbent proton buffering value as a function of pH from raw titration data (including pH and volume of acid or base added). The data is reduced to a form where the protons required to change the pH of the solution are subtracted out, leaving protons exchanged between solution and surface per unit mass of adsorbent as a function of pH. The buffering intensity function Qads* is calculated as the instantaneous slope of this reduced titration curve. Parameters for a surface complexation model are obtained by minimizing the sum of squares between the modeled (i.e. simulated) buffering intensity curve and the experimental data. The variance in the slope estimate, intrinsically produced as part of the Qads* calculation, can be used to weight the sum of squares calculation between the measured buffering intensity and a simulated curve. Effects of analytical error on data visualization and model optimization are discussed. Examples are provided of using ProtoFit for data visualization, model optimization, and model evaluation.

Classical and quantum Reissner-Nordström black hole thermodynamics and first order phase transition

NASA Astrophysics Data System (ADS)

Ghaffarnejad, Hossein

2016-01-01

First we consider classical Reissner-Nordström black hole (CRNBH) metric which is obtained by solving Einstein-Maxwell metric equation for a point electric charge e inside of a spherical static body with mass M. It has 2 interior and exterior horizons. Using Bekenstein-Hawking entropy theorem we calculate interior and exterior entropy, temperature, Gibbs free energy and heat capacity at constant electric charge. We calculate first derivative of the Gibbs free energy with respect to temperature which become a singular function having a singularity at critical point Mc=2|e|/√{3} with corresponding temperature Tc=1/24π√{3|e|}. Hence we claim first order phase transition is happened there. Temperature same as Gibbs free energy takes absolutely positive (negative) values on the exterior (interior) horizon. The Gibbs free energy takes two different positive values synchronously for 0< T< Tc but not for negative values which means the system is made from two subsystem. For negative temperatures entropy reaches to zero value at Tto-∞ and so takes Bose-Einstein condensation single state. Entropy increases monotonically in case 0< T< Tc. Regarding results of the work presented at Wang and Huang (Phys. Rev. D 63:124014, 2001) we calculate again the mentioned thermodynamical variables for remnant stable final state of evaporating quantum Reissner-Nordström black hole (QRNBH) and obtained results same as one in case of the CRNBH. Finally, we solve mass loss equation of QRNBH against advance Eddington-Finkelstein time coordinate and derive luminosity function. We obtain switching off of QRNBH evaporation before than the mass completely vanishes. It reaches to a could Lukewarm type of RN black hole which its final remnant mass is m_{final}=|e| in geometrical units. Its temperature and luminosity vanish but not in Schwarzschild case of evaporation. Our calculations can be take some acceptable statements about information loss paradox (ILP).

41 CFR 105-55.016 - Interest, penalties, and administrative costs.

Code of Federal Regulations, 2010 CFR

2010-07-01

... Services Administration (GSA) will charge interest, penalties, and administrative costs on debts owed to.... (b) GSA will charge interest on debts owed the United States as follows: (1) Interest will accrue... contract, repayment agreement, or by statute, the rate of interest charged will be the rate established...

Phosphorus solubility of agricultural soils: a surface charge and phosphorus-31 NMR speciation study

USDA-ARS?s Scientific Manuscript database

We investigated ten soils from six states in United States to determine the relationship between potentiometric titration derived soil surface charge and Phosphorus-31 (P) nuclear magnetic resonance (NMR) speciation with the concentration of water-extractable P (WEP). The surface charge value at the...

22 CFR 201.67 - Maximum freight charges.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Maximum freight charges. 201.67 Section 201.67... TRANSACTIONS FINANCED BY USAID Price Provisions § 201.67 Maximum freight charges. (a) Ocean freight rates—(1... the United States. (2) Maximum charter rates. (i) USAID will not finance ocean freight under any...

Experimental verification of gain drop due to general ion recombination for a carbon-ion pencil beam

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tansho, Ryohei, E-mail: r-tansho@nirs.go.jp; Furukawa, Takuji; Hara, Yousuke

Purpose: Accurate dose measurement in radiotherapy is critically dependent on correction for gain drop, which is the difference of the measured current from the ideal saturation current due to general ion recombination. Although a correction method based on the Boag theory has been employed, the theory assumes that ionized charge density in an ionization chamber (IC) is spatially uniform throughout the irradiation volume. For particle pencil beam scanning, however, the charge density is not uniform, because the fluence distribution of a pencil beam is not uniform. The aim of this study was to verify the effect of the nonuniformity ofmore » ionized charge density on the gain drop due to general ion recombination. Methods: The authors measured the saturation curve, namely, the applied voltage versus measured current, using a large plane-parallel IC and 24-channel parallel-plate IC with concentric electrodes. To verify the effect of the nonuniform ionized charge density on the measured saturation curve, the authors calculated the saturation curve using a method which takes into account the nonuniform ionized charge density and compared it with the measured saturation curves. Results: Measurement values of the different saturation curves in the different channels of the concentric electrodes differed and were consistent with the calculated values. The saturation curves measured by the large plane-parallel IC were also consistent with the calculation results, including the estimation error of beam size and of setup misalignment. Although the impact of the nonuniform ionized charge density on the gain drop was clinically negligible with the conventional beam intensity, it was expected that the impact would increase with higher ionized charge density. Conclusions: For pencil beam scanning, the assumption of the conventional Boag theory is not valid. Furthermore, the nonuniform ionized charge density affects the prediction accuracy of gain drop when the ionized charge density is increased by a higher dose rate and/or lower beam size.« less

22 CFR 96.35 - Suitability of agencies and persons to provide adoption services consistent with the Convention.

Code of Federal Regulations, 2011 CFR

2011-04-01

... charge(s), child abuse charge(s), or lawsuit(s) against the agency or person, related to the provision of... background check and a child abuse clearance for any such individual in the United States in a senior... check and a child abuse clearance to the accrediting entity; (2) Completes and retains a FBI Form FD-258...

22 CFR 96.35 - Suitability of agencies and persons to provide adoption services consistent with the Convention.

Code of Federal Regulations, 2014 CFR

2014-04-01

... charge(s), child abuse charge(s), or lawsuit(s) against the agency or person, related to the provision of... background check and a child abuse clearance for any such individual in the United States in a senior... check and a child abuse clearance to the accrediting entity; (2) Completes and retains a FBI Form FD-258...

22 CFR 96.35 - Suitability of agencies and persons to provide adoption services consistent with the Convention.

Code of Federal Regulations, 2013 CFR

2013-04-01

... charge(s), child abuse charge(s), or lawsuit(s) against the agency or person, related to the provision of... background check and a child abuse clearance for any such individual in the United States in a senior... check and a child abuse clearance to the accrediting entity; (2) Completes and retains a FBI Form FD-258...

22 CFR 96.35 - Suitability of agencies and persons to provide adoption services consistent with the Convention.

Code of Federal Regulations, 2012 CFR

2012-04-01

... charge(s), child abuse charge(s), or lawsuit(s) against the agency or person, related to the provision of... background check and a child abuse clearance for any such individual in the United States in a senior... check and a child abuse clearance to the accrediting entity; (2) Completes and retains a FBI Form FD-258...

First-Principles Study of Charge Diffusion between Proximate Solid-State Qubits and Its Implications on Sensor Applications

NASA Astrophysics Data System (ADS)

Chou, Jyh-Pin; Bodrog, Zoltán; Gali, Adam

2018-03-01

Solid-state qubits from paramagnetic point defects in solids are promising platforms to realize quantum networks and novel nanoscale sensors. Recent advances in materials engineering make it possible to create proximate qubits in solids that might interact with each other, leading to electron spin or charge fluctuation. Here we develop a method to calculate the tunneling-mediated charge diffusion between point defects from first principles and apply it to nitrogen-vacancy (NV) qubits in diamond. The calculated tunneling rates are in quantitative agreement with previous experimental data. Our results suggest that proximate neutral and negatively charged NV defect pairs can form a NV-NV molecule. A tunneling-mediated model for the source of decoherence of the near-surface NV qubits is developed based on our findings on the interacting qubits in diamond.

Comparison of RESP and IPolQ-Mod Partial Charges for Solvation Free Energy Calculations of Various Solute/Solvent Pairs.

PubMed

Mecklenfeld, Andreas; Raabe, Gabriele

2017-12-12

The calculation of solvation free energies ΔG solv by molecular simulations is of great interest as they are linked to other physical properties such as relative solubility, partition coefficient, and activity coefficient. However, shortcomings in molecular models can lead to ΔG solv deviations from experimental data. Various studies have demonstrated the impact of partial charges on free energy results. Consequently, calculation methods for partial charges aimed at more accurate ΔG solv predictions are the subject of various studies in the literature. Here we compare two methods to derive partial charges for the general AMBER force field (GAFF), i.e. the default RESP as well as the physically motivated IPolQ-Mod method that implicitly accounts for polarization costs. We study 29 solutes which include characteristic functional groups of drug-like molecules, and 12 diverse solvents were examined. In total, we consider 107 solute/solvent pairs including two water models TIP3P and TIP4P/2005. Comparison with experimental results yields better agreement for TIP3P, regardless of the partial charge scheme. The overall performance of GAFF/RESP and GAFF/IPolQ-Mod is similar, though specific shortcomings in the description of ΔG solv for both RESP and IPolQ-Mod can be identified. However, the high correlation between free energies obtained with GAFF/RESP and GAFF/IPolQ-Mod demonstrates the compatibility between the modified charges and remaining GAFF parameters.

Investigation on the neutral and anionic BxAlyH2 (x + y = 7, 8, 9) clusters using density functional theory combined with photoelectron spectroscopy.

PubMed

Ding, Li-Ping; Shao, Peng; Lu, Cheng; Zhang, Fang-Hui; Ding, Lei; Yuan, Tao Li

2016-08-17

The structure and bonding nature of neutral and negatively charged BxAlyH2 (x + y = 7, 8, 9) clusters are investigated with the aid of previously published experimental photoelectron spectra combined with the present density functional theory calculations. The comparison between the experimental photoelectron spectra and theoretical simulated spectra helps to identify the ground state structures. The accuracy of the obtained ground state structures is further verified by calculating their adiabatic electron affinities and vertical detachment energies and comparing them against available experimental data. The results show that the structures of BxAlyH2 transform from three-dimensional to planar structures as the number of boron atoms increases. Moreover, boron atoms tend to bind together forming Bn units. The hydrogen atoms prefer to bind with boron atoms rather than aluminum atoms. The analyses of the molecular orbital on the ground state structures further support the abovementioned results.

Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Qinghe; Zhao, Donglin; Goldey, Matthew B.

Two types of electron acceptors were synthesized by coupling two kinds of electron-rich cores with four equivalent perylene diimides (PDIs) at the a position. With fully aromatic cores, TPB and TPSe have pi-orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi, which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for TPB are localized in separate regions of space. Further, the LUMO of TPB showsmore » a greater contribution from the orbitals belonging to the connective core of the molecules than that of TPC. Overall, the properties of the HOMO and LUMO point at increased intra-molecular delocalization of negative charge carriers for TPB and TPSe than for TPC and TPSi and hence at a more facile intra-molecular charge transfer for the former. The film absorption and emission spectra showed evidences for the inter -molecular electron delocalization in TPB and TPSe, which is consistent with the network structure revealed by X-ray diffraction studies on single crystals of TPB. These features benefit the formation of charge transfer states and/or facilitate charge transport. Thus, higher electron mobility and higher charge dissociation probabilities under J(sc) condition were observed in blend films of TPB:PTB7-Th and TPSe:PTB7-Th than those in TPC:PTB7Th and TPSi:PTB7-Th blend films. As a result, the J(sc) and fill factor values of 15.02 mA/cm(2), 0.58 and 14.36 mA/cm(2), 0.55 for TPB- and TPSe-based solar cell are observed, whereas those for TPC and TPSi are 11.55 mA/cm2, 0.47 and 10.35 mA/cm(2), 0.42, respectively.« less

A theoretical study on hot charge-transfer states and dimensional effects of organic photocells based on an ideal diode model.

PubMed

Shimazaki, Tomomi; Nakajima, Takahito

2017-05-21

This paper discusses an ideal diode model with hot charge-transfer (CT) states to analyze the power conversion efficiency of an organic photocell. A free carrier generation mechanism via sunlight in an organic photocell consists of four microscopic processes: photon absorption, exciton dissociation, CT, and charge separation. The hot CT state effect has been actively investigated to understand the charge separation process. We previously reported a theoretical method to calculate the efficiency of the charge separation process via a hot CT state (T. Shimazaki et al., Phys. Chem. Chem. Phys., 2015, 17, 12538 and J. Chem. Phys., 2016, 144, 234906). In this paper, we integrate the simulation method into the ideal photocell diode model and calculate several properties such as short circuit current, open circuit voltage, and power conversion efficiency. Our results highlight that utilizing the dimensional (entropy) effect together with the hot CT state can play an essential role in developing more efficient organic photocell devices.

Fragmentation network of doubly charged methionine: Interpretation using graph theory

NASA Astrophysics Data System (ADS)

Ha, D. T.; Yamazaki, K.; Wang, Y.; Alcamí, M.; Maeda, S.; Kono, H.; Martín, F.; Kukk, E.

2016-09-01

The fragmentation of doubly charged gas-phase methionine (HO2CCH(NH2)CH2CH2SCH3) is systematically studied using the self-consistent charge density functional tight-binding molecular dynamics (MD) simulation method. We applied graph theory to analyze the large number of the calculated MD trajectories, which appears to be a highly effective and convenient means of extracting versatile information from the large data. The present theoretical results strongly concur with the earlier studied experimental ones. Essentially, the dication dissociates into acidic group CO2H and basic group C4NSH10. The former may carry a single or no charge and stays intact in most cases, whereas the latter may hold either a single or a double charge and tends to dissociate into smaller fragments. The decay of the basic group is observed to follow the Arrhenius law. The dissociation pathways to CO2H and C4NSH10 and subsequent fragmentations are also supported by ab initio calculations.

First-principles Study on the Charge Transport Mechanism of Lithium Sulfide (Li2 S) in Lithium-Sulfur Batteries.

PubMed

Kim, B S Do-Hoon; Lee, M S Byungju; Park, Kyu-Young; Kang, Kisuk

2016-04-20

The lithium-sulfur chemistry is regarded as a promising candidate for next-generation battery systems because of its high specific energy (1675 mA h g(-1) ). Although issues such as low cycle stability and power capability of the system remain to be addressed, extensive research has been performed experimentally to resolve these problems. Attaining a fundamental understanding of the reaction mechanism and its reaction product would further spur the development of lithium-sulfur batteries. Here, we investigated the charge transport mechanism of lithium sulfide (Li2 S), a discharge product of conventional lithium-sulfur batteries using first-principles calculations. Our calculations indicate that the major charge transport is governed by the lithium-ion vacancies among various possible charge carriers. Furthermore, the large bandgap and low concentration of electron polarons indicate that the electronic conduction negligibly contributes to the charge transport mechanism in Li2 S. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A model to determine payments associated with radiology procedures.

PubMed

Mabotuwana, Thusitha; Hall, Christopher S; Thomas, Shiby; Wald, Christoph

2017-12-01

Across the United States, there is a growing number of patients in Accountable Care Organizations and under risk contracts with commercial insurance. This is due to proliferation of new value-based payment models and care delivery reform efforts. In this context, the business model of radiology within a hospital or health system context is shifting from a primary profit-center to a cost-center with a goal of cost savings. Radiology departments need to increasingly understand how the transactional nature of the business relates to financial rewards. The main challenge with current reporting systems is that the information is presented only at an aggregated level, and often not broken down further, for instance, by type of exam. As such, the primary objective of this research is to provide better visibility into payments associated with individual radiology procedures in order to better calibrate expense/capital structure of the imaging enterprise to the actual revenue or value-add to the organization it belongs to. We propose a methodology that can be used to determine technical payments at a procedure level. We use a proportion based model to allocate payments to individual radiology procedures based on total charges (which also includes non-radiology related charges). Using a production dataset containing 424,250 radiology exams we calculated the overall average technical charge for Radiology to be $873.08 per procedure and the corresponding average payment to be $326.43 (range: $48.27 for XR and $2750.11 for PET/CT) resulting in an average payment percentage of 37.39% across all exams. We describe how charges associated with a procedure can be used to approximate technical payments at a more granular level with a focus on Radiology. The methodology is generalizable to approximate payment for other services as well. Understanding payments associated with each procedure can be useful during strategic practice planning. Charge-to-total charge ratio can be used to approximate radiology payments at a procedure level. Copyright © 2017 Elsevier B.V. All rights reserved.

Charge distributions of fission fragments of low- and high-energy fission of Fm, No, and Rf isotopes

NASA Astrophysics Data System (ADS)

Paşca, H.; Andreev, A. V.; Adamian, G. G.; Antonenko, N. V.

2018-03-01

The charge (mass) distributions of fission fragments resulting from low- and high-energy fission of the even-even nuclei 254 -260 ,264Fm , 258 -264No , and 262 -266Rf are studied with the statistical scission-point model. The calculated results are compared with the available experimental data. In contrast to the experimental data, the calculated mass distribution for 258Fm (s.f.) is strikingly similar to the experimental one for 257Fm (s.f.). The transformation of the shape of charge distribution with increasing isospin and excitation energy occurs gradually and in a similar fashion like that of the mass distribution, but slower. For 254Fm(i.f.), 257Fm(nt h,f), and 260Fm (s.f.), the unexpected difference (symmetric or asymmetric) between the shapes of charge and mass distributions is predicted for the first time. At some critical excitation energy, the saturation of the symmetric component of charge (mass) yields is demonstrated.

Freeze-out conditions in heavy ion collisions from QCD thermodynamics.

PubMed

Bazavov, A; Ding, H-T; Hegde, P; Kaczmarek, O; Karsch, F; Laermann, E; Mukherjee, Swagato; Petreczky, P; Schmidt, C; Smith, D; Soeldner, W; Wagner, M

2012-11-09

We present a determination of freeze-out conditions in heavy ion collisions based on ratios of cumulants of net electric charge fluctuations. These ratios can reliably be calculated in lattice QCD for a wide range of chemical potential values by using a next-to-leading order Taylor series expansion around the limit of vanishing baryon, electric charge and strangeness chemical potentials. From a computation of up to fourth order cumulants and charge correlations we first determine the strangeness and electric charge chemical potentials that characterize freeze-out conditions in a heavy ion collision and confirm that in the temperature range 150 MeV ≤ T ≤ 170 MeV the hadron resonance gas model provides good approximations for these parameters that agree with QCD calculations on the 5%-15% level. We then show that a comparison of lattice QCD results for ratios of up to third order cumulants of electric charge fluctuations with experimental results allows us to extract the freeze-out baryon chemical potential and the freeze-out temperature.

Charged hadrons in local finite-volume QED+QCD with C⋆ boundary conditions

NASA Astrophysics Data System (ADS)

Lucini, B.; Patella, A.; Ramos, A.; Tantalo, N.

2016-02-01

In order to calculate QED corrections to hadronic physical quantities by means of lattice simulations, a coherent description of electrically-charged states in finite volume is needed. In the usual periodic setup, Gauss's law and large gauge transformations forbid the propagation of electrically-charged states. A possible solution to this problem, which does not violate the axioms of local quantum field theory, has been proposed by Wiese and Polley, and is based on the use of C⋆ boundary conditions. We present a thorough analysis of the properties and symmetries of QED in isolation and QED coupled to QCD, with C⋆ boundary conditions. In particular we learn that a certain class of electrically-charged states can be constructed in a fully consistent fashion without relying on gauge fixing and without peculiar complications. This class includes single particle states of most stable hadrons. We also calculate finite-volume corrections to the mass of stable charged particles and show that these are much smaller than in non-local formulations of QED.

Spin and charge thermopower effects in the ferromagnetic graphene junction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vahedi, Javad, E-mail: javahedi@gmail.com; Center for Theoretical Physics of Complex Systems, Institute for Basic Science; Barimani, Fattaneh

2016-08-28

Using wave function matching approach and employing the Landauer-Buttiker formula, a ferromagnetic graphene junction with temperature gradient across the system is studied. We calculate the thermally induced charge and spin current as well as the thermoelectric voltage (Seebeck effect) in the linear and nonlinear regimes. Our calculation revealed that due to the electron-hole symmetry, the charge Seebeck coefficient is, for an undoped magnetic graphene, an odd function of chemical potential while the spin Seebeck coefficient is an even function regardless of the temperature gradient and junction length. We have also found with an accurate tuning external parameter, namely, the exchangemore » filed and gate voltage, the temperature gradient across the junction drives a pure spin current without accompanying the charge current. Another important characteristic of thermoelectric transport, thermally induced current in the nonlinear regime, is examined. It would be our main finding that with increasing thermal gradient applied to the junction the spin and charge thermovoltages decrease and even become zero for non zero temperature bias.« less

Threshold of transverse mode coupling instability with arbitrary space charge

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balbekov, V.

The threshold of the transverse mode coupling instability is calculated in framework of the square well model at arbitrary value of space charge tune shift. A new method of calculation is developed beyond the traditional expansion technique. The square, resistive, and exponential wakes are investigated. It is shown that the instability threshold goes up indefinitely when the tune shift increases. Finally, a comparison with conventional case of the parabolic potential well is performed.

Threshold of transverse mode coupling instability with arbitrary space charge

DOE PAGES

Balbekov, V.

2017-11-30

The threshold of the transverse mode coupling instability is calculated in framework of the square well model at arbitrary value of space charge tune shift. A new method of calculation is developed beyond the traditional expansion technique. The square, resistive, and exponential wakes are investigated. It is shown that the instability threshold goes up indefinitely when the tune shift increases. Finally, a comparison with conventional case of the parabolic potential well is performed.

Improving the treatment of coarse-grain electrostatics: CVCEL.

PubMed

Ceres, N; Lavery, R

2015-12-28

We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding.

Calculation of surface potentials at the silica–water interface using molecular dynamics: Challenges and opportunities

NASA Astrophysics Data System (ADS)

Lowe, Benjamin M.; Skylaris, Chris-Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

2018-04-01

Continuum-based methods are important in calculating electrostatic properties of interfacial systems such as the electric field and surface potential but are incapable of providing sufficient insight into a range of fundamentally and technologically important phenomena which occur at atomistic length-scales. In this work a molecular dynamics methodology is presented for interfacial electric field and potential calculations. The silica–water interface was chosen as an example system, which is highly relevant for understanding the response of field-effect transistors sensors (FET sensors). Detailed validation work is presented, followed by the simulated surface charge/surface potential relationship. This showed good agreement with experiment at low surface charge density but at high surface charge density the results highlighted challenges presented by an atomistic definition of the surface potential. This methodology will be used to investigate the effect of surface morphology and biomolecule addition; both factors which are challenging using conventional continuum models.

Calculation of dose contributions of electron and charged heavy particles inside phantoms irradiated by monoenergetic neutron.

PubMed

Satoh, Daiki; Takahashi, Fumiaki; Endo, Akira; Ohmachi, Yasushi; Miyahara, Nobuyuki

2008-09-01

The radiation-transport code PHITS with an event generator mode has been applied to analyze energy depositions of electrons and charged heavy particles in two spherical phantoms and a voxel-based mouse phantom upon neutron irradiation. The calculations using the spherical phantoms quantitatively clarified the type and energy of charged particles which are released through interactions of neutrons with the phantom elements and contribute to the radiation dose. The relative contribution of electrons increased with an increase in the size of the phantom and with a decrease in the energy of the incident neutrons. Calculations with the voxel-based mouse phantom for 2.0-MeV neutron irradiation revealed that the doses to different locations inside the body are uniform, and that the energy is mainly deposited by recoil protons. The present study has demonstrated that analysis using PHITS can yield dose distributions that are accurate enough for RBE evaluation.

Charge-conjugation symmetric complete impulse approximation for the pion electromagnetic form factor in the covariant spectator theory

DOE PAGES

Biernat, Elmar P.; Gross, Franz; Peña, M. T.; ...

2015-10-26

The pion form factor is calculated in the framework of the charge-conjugation invariant covariant spectator theory. This formalism is established in Minkowski space, and the calculation is set up in momentum space. In a previous calculation we included only the leading pole coming from the spectator quark (referred to as the relativistic impulse approximation). In this study we also include the contributions from the poles of the quark which interacts with the photon and average over all poles in both the upper and lower half-planes in order to preserve charge conjugation invariance (referred to as the C-symmetric complete impulse approximation).more » We find that for small pion mass these contributions are significant at all values of the four-momentum transfer Q 2 but, surprisingly, do not alter the shape obtained from the spectator poles alone.« less

Interaction and charge transfer between dielectric spheres: Exact and approximate analytical solutions.

PubMed

Lindén, Fredrik; Cederquist, Henrik; Zettergren, Henning

2016-11-21

We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that describe polarization effects to infinite orders in the inverse of the distance between the sphere centers. In addition, we show that these exact solutions may be approximated by much simpler analytical expressions that are useful for many practical applications. This is exemplified through calculations of Langevin type cross sections for forming a compound system of two colliding spheres and through calculations of electron transfer cross sections. We find that it is important to account for dielectric properties and finite sphere sizes in such calculations, which for example may be useful for describing the evolution, growth, and dynamics of nanometer sized dielectric objects such as molecular clusters or dust grains in different environments including astrophysical ones.

A simple and accurate method for calculation of the structure factor of interacting charged spheres.

PubMed

Wu, Chu; Chan, Derek Y C; Tabor, Rico F

2014-07-15

Calculation of the structure factor of a system of interacting charged spheres based on the Ginoza solution of the Ornstein-Zernike equation has been developed and implemented on a stand-alone spreadsheet. This facilitates direct interactive numerical and graphical comparisons between experimental structure factors with the pioneering theoretical model of Hayter-Penfold that uses the Hansen-Hayter renormalisation correction. The method is used to fit example experimental structure factors obtained from the small-angle neutron scattering of a well-characterised charged micelle system, demonstrating that this implementation, available in the supplementary information, gives identical results to the Hayter-Penfold-Hansen approach for the structure factor, S(q) and provides direct access to the pair correlation function, g(r). Additionally, the intermediate calculations and outputs can be readily accessed and modified within the familiar spreadsheet environment, along with information on the normalisation procedure. Copyright © 2014 Elsevier Inc. All rights reserved.

Gated charged-particle trap

DOEpatents

Benner, W.H.

1999-03-09

The design and operation of a new type of charged-particle trap provides simultaneous measurements of mass, charge, and velocity of large electrospray ions. The trap consists of a detector tube mounted between two sets of center-bored trapping plates. Voltages applied to the trapping plates define symmetrically-opposing potential valleys which guide axially-injected ions to cycle back and forth through the charge-detection tube. A low noise charge-sensitive amplifier, connected to the tube, reproduces the image charge of individual ions as they pass through the detector tube. Ion mass is calculated from measurement of ion charge and velocity following each passage through the detector. 5 figs.

Theoretical models for electron conduction in polymer systems—I. Macroscopic calculations of d.c. transient conductivity after pulse irradiation

NASA Astrophysics Data System (ADS)

Bartczak, Witold M.; Kroh, Jerzy

The simulation of the transient d.c. conductivity in a quasi one-dimensional system of charges produced by a pulse of ionizing radiation in a solid sample has been performed. The simulation is based on the macroscopic conductivity equations and can provide physical insight into d.c. conductivity measurements, particularly for the case of transient currents in samples with internal space charge. We consider the system of mobile (negative) and immobile (positive) charges produced by a pulse of ionizing radiation in the sample under a fixed external voltage V0. The presence of space charge results in an electric field which is a function of both the spatial and the time variable: E( z, t). Given the space charge density, the electric field can be calculated from the Poisson equation. However, for an arbitrary space charge distribution, the corresponding equations can only be solved numerically. The two non-trivial cases for which approximate analytical solutions can be provided are: (i) The density of the current carriers n( z, t) is negligible in comparison with the density of immobile space charge N( z). A general analytical solution has been found for this case using Green's functions. The solutions for two cases, viz. the homogeneous distribution of space charge N( z) = N, and the non-homogeneous exponential distribution N( z) = A exp(- Bz), have been separately discussed. (ii) The space charge created in the pulse without any space charge present prior to the irradiation.

Blue Thermally Activated Delayed Fluorescence Polymers with Nonconjugated Backbone and Through-Space Charge Transfer Effect.

PubMed

Shao, Shiyang; Hu, Jun; Wang, Xingdong; Wang, Lixiang; Jing, Xiabin; Wang, Fosong

2017-12-13

We demonstrate novel molecular design for thermally activated delayed fluorescence (TADF) polymers based on a nonconjugated polyethylene backbone with through-space charge transfer effect between pendant electron donor (D) and acceptor (A) units. Different from conventional conjugated D-A polymers with through-bond charge transfer effect, the nonconjugated architecture avoids direct conjugation between D and A units, enabling blue emission. Meanwhile, spatial π-π interaction between the physically separated D and A units results in both small singlet-triplet energy splitting (0.019 eV) and high photoluminescence quantum yield (up to 60% in film state). The resulting polymer with 5 mol % acceptor unit gives efficient blue electroluminescence with Commission Internationale de l'Eclairage coordinates of (0.176, 0.269), together with a high external quantum efficiency of 12.1% and low efficiency roll-off of 4.9% (at 1000 cd m -2 ), which represents the first example of blue TADF nonconjugated polymer.

Fundamentals of Physics, Part 3 (Chapters 22-33)

NASA Astrophysics Data System (ADS)

Halliday, David; Resnick, Robert; Walker, Jearl

2004-03-01

Chapter 21. Electric Charge. Why do video monitors in surgical rooms increase the risk of bacterial contamination? 21-1 What Is Physics? 21-2 Electric Charge. 21-3 Conductors and Insulators. 21-4 Coulomb's Law. 21-5 Charge Is Quantized. 21-6 Charge Is Conserved. Review & Summary. Questions. Problems. Chapter 22. Electric Fields. What causes sprites, those brief .ashes of light high above lightning storms? 22-1 What Is Physics? 22-2 The Electric Field. 22-3 Electric Field Lines. 22-4 The Electric Field Due to a Point Charge. 22-5 The Electric Field Due to an Electric Dipole. 22-6 The Electric Field Due to a Line of Charge. 22-7 The Electric Field Due to a Charged Disk. 22-8 A Point Charge in an Electric Field. 22-9 A Dipole in an Electric Field. Review & Summary. Questions. Problems. Chapter 23. Gauss' Law. How can lightning harm you even if it do es not strike you? 23-1 What Is Physics? 23-2 Flux. 23-3 Flux of an Electric Field. 23-4 Gauss' Law. 23-5 Gauss' Law and Coulomb's Law. 23-6 A Charged Isolated Conductor. 23-7 Applying Gauss' Law: Cylindrical Symmetry. 23-8 Applying Gauss' Law: Planar Symmetry. 23-9 Applying Gauss' Law: Spherical Symmetry. Review & Summary. Questions. Problems. Chapter 24. Electric Potential. What danger does a sweater pose to a computer? 24-1 What Is Physics? 24-2 Electric Potential Energy. 24-3 Electric Potential. 24-4 Equipotential Surfaces. 24-5 Calculating the Potential from the Field. 24-6 Potential Due to a Point Charge. 24-7 Potential Due to a Group of Point Charges. 24-8 Potential Due to an Electric Dipole. 24-9 Potential Due to a Continuous Charge Distribution. 24-10 Calculating the Field from the Potential. 24-11 Electric Potential Energy of a System of Point Charges. 24-12 Potential of a Charged Isolated Conductor. Review & Summary. Questions. Problems. Chapter 25. Capacitance. How did a fire start in a stretcher being withdrawn from an oxygen chamber? 25-1 What Is Physics? 25-2 Capacitance. 25-3 Calculating the Capacitance. 25-4 Capacitors in Parallel and in Series. 25-5 Energy Stored in an Electric Field. 25-6 Capacitor with a Dielectric. 25-7 Dielectrics: An Atomic View. 25-8 Dielectrics and Gauss' Law. Review & Summary. Questions. Problems. Chapter 26. Current and Resistance. What precaution should you take if caught outdoors during a lightning storm? 26-1 What Is Physics? 26-2 Electric Current. 26-3 Current Density. 26-4 Resistance and Resistivity. 26-5 Ohm's Law. 26-6 A Microscopic View of Ohm's Law. 26-7 Power in Electric Circuits. 26-8 Semiconductors. 26-9 Superconductors. Review & Summary. Questions. Problems. Chapter 27. Circuits. How can a pit crew avoid a fire while fueling a charged race car? 27-1 What Is Physics? 27-2 "Pumping" Charges. 27-3 Work, Energy, and Emf. 27-4 Calculating the Current in a Single-Loop Circuit. 27-5 Other Single-Loop Circuits. 27-6 Potential Difference Between Two Points. 27-7 Multiloop Circuits. 27-8 The Ammeter and the Voltmeter. 27-9 RC Circuits. Review & Summary. Questions. Problems. Chapter 28. Magnetic Fields. How can a beam of fast neutrons, which are electrically neutral, be produced in a hospital to treat cancer patients? 28-1 What Is Physics? 28-2 What Produces a Magnetic Field? 28-3 The Definition of 736 :B. 28-4 Crossed Fields: Discovery of the Electron . 28-5 Crossed Fields: The Hall Effect. 28-6 A Circulating Charged Particle. 28-7 Cyclotrons and Synchrotrons. 28-8 Magnetic Force on a Current-Carrying Wire. 28-9 Torque on a Current Loop. 28-10 The Magnetic Dipole Moment. Review & Summary. Questions. Problems. Chapter 29. Magnetic Fields Due to Currents. How can the human brain produce a detectable magnetic field without any magnetic material? 29-1 What Is Physics? 29-2 Calculating the Magnetic Field Due to a Current. 29-3 Force Between Two Parallel Currents. 29-4 Ampere's Law. 29-5 Solenoids and Toroids. 29-6 A Current-Carrying Coil as a Magnetic Dipole. Review & Summary. Questions. Problems. Chapter 30. Induction and Inductance. How can the magnetic .eld used in an MRI scan cause a patient to be burned? 30-1 What Is Physics? 30-2 Two Experiments. 30-3 Faraday's Law of Induction. 30-4 Lenz's Law. 30-5 Induction and Energy Transfers. 30-6 Induced Electric Fields. 30-7 Inductors and Inductance. 30-8 Self-Induction. 30-9 RL Circuits. 30-10 Energy Stored in a Magnetic Field. 30-11 Energy Density of a Magnetic Field. 30-12 Mutual Induction. Review & Summary. Questions. Problems. Chapter 31. Electromagnetic Oscillations and Alternating Current. How did a solar eruption knock out the power-grid system of Quebec? 31-1 What Is Physics? 31-2 LC Oscillations, Qualitatively. 31-3 The Electrical-Mechanical Analogy. 31-4 LC Oscillations, Quantitatively. 31-5 Damped Oscillations in an RLC Circuit. 31-6 Alternating Current. 31-7 Forced Oscillations. 31-8 Three Simple Circuits. 31-9 The Series RLC Circuit. 31-10 Power in Alternating-Current Circuits. 31-11 Transformers. Review & Summary. Questions. Problems. Chapter 32. Maxwell's Equations; Magnetism of Matter. How can a mural painting record the direction of Earth's magnetic field? 32-1 What Is Physics? 32-2 Gauss' Law for Magnetic Fields. 32-3 Induced Magnetic Fields. 32-4 Displacement Current. 32-5 Maxwell's Equations. 32-6 Magnets. 32-7 Magnetism and Electrons. 32-8 Magnetic Materials. 32-9 Diamagnetism. 32-10 Paramagnetism. 32-11 Ferromagnetism. Review & Summary. Questions. Problems. Appendices. A. The International System of Units (SI). B. Some Fundamental Constants of Physics. C. Some Astronomical Data. D. Conversion Factors. E. Mathematical Formulas. F. Properties of the Elements. G. Periodic Table of the Elements. Answers to Checkpoints and Odd-Numbered Questions and Problems. Index.

Feasibility analysis of a smart grid photovoltaics system for the subarctic rural region in Alaska

NASA Astrophysics Data System (ADS)

Yao, Lei

A smart grid photovoltaics system was developed to demonstrate that the system is feasible for a similar off-grid rural community in the subarctic region in Alaska. A system generation algorithm and a system business model were developed to determine feasibility. Based on forecasts by the PV F-Chart software, a 70° tilt angle in winter, and a 34° tilt angle in summer were determined to be the best angles for electrical output. The proposed system's electricity unit cost was calculated at 32.3 cents/kWh that is cheaper than current unsubsidized electricity price (46.8 cents/kWh) in off-grid rural communities. Given 46.8 cents/kWh as the electricity unit price, the system provider can break even when 17.3 percent of the total electrical revenue through power generated by the proposed system is charged. Given these results, the system can be economically feasible during the life-cycle period. With further incentives, the system may have a competitive advantage.

Diradicals acting through diamagnetic phenylene vinylene bridges: Raman spectroscopy as a probe to characterize spin delocalization

DOE Office of Scientific and Technical Information (OSTI.GOV)

González, Sandra Rodríguez; Nieto-Ortega, Belén; González Cano, Rafael C.

2014-04-28

We present a complete Raman spectroscopic study in two structurally well-defined diradical species of different lengths incorporating oligo p-phenylene vinylene bridges between two polychlorinated triphenylmethyl radical units, a disposition that allows sizeable conjugation between the two radicals through and with the bridge. The spectroscopic data are interpreted and supported by quantum chemical calculations. We focus the attention on the Raman frequency changes, interpretable in terms of: (i) bridge length (conjugation length); (ii) bridge conformational structure; and (iii) electronic coupling between the terminal radical units with the bridge and through the bridge, which could delineate through-bond spin polarization, or spin delocalization.more » These items are addressed by using the “oligomer approach” in conjunction with pressure and temperature dependent Raman spectroscopic data. In summary, we have attempted to translate the well-known strategy to study the electron (charge) structure of π−conjugated molecules by Raman spectroscopy to the case of electron (spin) interactions via the spin delocalization mechanism.« less

The channel radius and energy of cloud-to-ground lightning discharge plasma with multiple return strokes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Xuejuan; Yuan, Ping; Cen, Jianyong

2014-03-15

Using the spectra of a cloud-to-ground (CG) lightning flash with multiple return strokes and combining with the synchronous radiated electrical field information, the linear charge density, the channel radius, the energy per unit length, the thermal energy, and the energy of dissociation and ionization in discharge channel are calculated with the aid of an electrodynamic model of lightning. The conclusion that the initial radius of discharge channel is determined by the duration of the discharge current is confirmed. Moreover, the correlativity of several parameters has been analyzed first. The results indicate that the total intensity of spectra is positive correlatedmore » to the channel initial radius. The ionization and thermal energies have a linear relationship, and the dissociation energy is correlated positively to the ionization and thermal energies, the energy per unit length is in direct proportion to the square of initial radius in different strokes of one CG lightning.« less

Charge Islands Through Tunneling

NASA Technical Reports Server (NTRS)

Robinson, Daryl C.

2002-01-01

It has been recently reported that the electrical charge in a semiconductive carbon nanotube is not evenly distributed, but rather it is divided into charge "islands." This paper links the aforementioned phenomenon to tunneling and provides further insight into the higher rate of tunneling processes, which makes tunneling devices attractive. This paper also provides a basis for calculating the charge profile over the length of the tube so that nanoscale devices' conductive properties may be fully exploited.

Vacuum Flashover Characteristics of Laminated Polystyrene Insulators

DTIC Science & Technology

1999-06-01

space charge dominated. A minimum wafer thickness and/or the number of wafers required for the application can be calculated. Equation 1 represents...toward the anode. qn is the fraction of charge deposited on that section of the stack. Equation 1 comes from the assumption that a space charge ...Rodriguez, A.E., and Honig, E.M., "Characterization of an Insulated Space Charge Limited Non-Relativistic Electron Beam Diode Operating at 300 kV/cm

Lightning energetics: Estimates of energy dissipation in channels, channel radii, and channel-heating risetimes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borovsky, J.E.

1998-05-01

In this report, several lightning-channel parameters are calculated with the aid of an electrodynamic model of lightning. The electrodynamic model describes dart leaders and return strokes as electromagnetic waves that are guided along conducting lightning channels. According to the model, electrostatic energy is delivered to the channel by a leader, where it is stored around the outside of the channel; subsequently, the return stroke dissipates this locally stored energy. In this report this lightning-energy-flow scenario is developed further. Then the energy dissipated per unit length in lightning channels is calculated, where this quantity is now related to the linear chargemore » density on the channel, not to the cloud-to-ground electrostatic potential difference. Energy conservation is then used to calculate the radii of lightning channels: their initial radii at the onset of return strokes and their final radii after the channels have pressure expanded. Finally, the risetimes for channel heating during return strokes are calculated by defining an energy-storage radius around the channel and by estimating the radial velocity of energy flow toward the channel during a return stroke. In three appendices, values for the linear charge densities on lightning channels are calculated, estimates of the total length of branch channels are obtained, and values for the cloud-to-ground electrostatic potential difference are estimated. {copyright} 1998 American Geophysical Union« less

Charge-transfer state and large first hyperpolarizability constant in a highly electronically coupled zinc and gold porphyrin dyad.

PubMed

Fortage, Jérôme; Scarpaci, Annabelle; Viau, Lydie; Pellegrin, Yann; Blart, Errol; Falkenström, Magnus; Hammarström, Leif; Asselberghs, Inge; Kellens, Ruben; Libaers, Wim; Clays, Koen; Eng, Mattias P; Odobel, Fabrice

2009-09-14

We report the synthesis and the characterizations of a novel dyad composed of a zinc porphyrin (ZnP) linked to a gold porphyrin (AuP) through an ethynyl spacer. The UV/Vis absorption spectrum and the electrochemical properties clearly reveal that this dyad exhibits a strong electronic coupling in the ground state as evidenced by shifted redox potentials and the appearance of an intense charge-transfer band localized at lambda = 739 nm in dichloromethane. A spectroelectrochemical study of the dyad along with the parent homometallic system (i.e., ZnP-ZnP and AuP-AuP) was undertaken to determine the spectra of the reduced and oxidized porphyrin units. Femtosecond transient absorption spectroscopic analysis showed that the photoexcitation of the heterometallic dyad leads to an ultrafast formation of a charge-separated state ((+)ZnP-AuP(*)) that displays a particularly long lifetime (tau = 4 ns in toluene) for such a short separation distance. The molecular orbitals of the dyad were determined by DFT quantum-chemical calculations. This theoretical study confirms that the observed intense band at lambda = 739 nm corresponds to an interporphyrin charge-transfer transition from the HOMO orbital localized on the zinc porphyrin to LUMO orbitals localized on the gold porphyrin. Finally, a Hyper-Rayleigh scattering study shows that the dyad possesses a large first molecular hyperpolarizability coefficient (beta = 2100x10(-30) esu at lambda = 1064 nm), thus highlighting the valuable nonlinear optical properties of this new type of push-pull porphyrin system.

The fragment spin difference scheme for triplet-triplet energy transfer coupling

NASA Astrophysics Data System (ADS)

You, Zhi-Qiang; Hsu, Chao-Ping

2010-08-01

To calculate the electronic couplings in both inter- and intramolecular triplet energy transfer (TET), we have developed the "fragment spin difference" (FSD) scheme. The FSD was a generalization from the "fragment charge difference" (FCD) method of Voityuk et al. [J. Chem. Phys. 117, 5607 (2002)] for electron transfer (ET) coupling. In FSD, the spin population difference was used in place of the charge difference in FCD. FSD is derived from the eigenstate energies and populations, and therefore the FSD couplings contain all contributions in the Hamiltonian as well as the potential overlap effect. In the present work, two series of molecules, all-trans-polyene oligomers and polycyclic aromatic hydrocarbons, were tested for intermolecular TET study. The TET coupling results are largely similar to those from the previously developed direct coupling scheme, with FSD being easier and more flexible in use. On the other hand, the Dexter's exchange integral value, a quantity that is often used as an approximate for the TET coupling, varies in a large range as compared to the corresponding TET coupling. To test the FSD for intramolecular TET, we have calculated the TET couplings between zinc(II)-porphyrin and free-base porphyrin separated by different numbers of p-phenyleneethynylene bridge units. Our estimated rate constants are consistent with experimentally measured TET rates. The FSD method can be used for both intermolecular and intramolecular TET, regardless of their symmetry. This general applicability is an improvement over most existing methodologies.

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations.

PubMed

Duan, Yong; Wu, Chun; Chowdhury, Shibasish; Lee, Mathew C; Xiong, Guoming; Zhang, Wei; Yang, Rong; Cieplak, Piotr; Luo, Ray; Lee, Taisung; Caldwell, James; Wang, Junmei; Kollman, Peter

2003-12-01

Molecular mechanics models have been applied extensively to study the dynamics of proteins and nucleic acids. Here we report the development of a third-generation point-charge all-atom force field for proteins. Following the earlier approach of Cornell et al., the charge set was obtained by fitting to the electrostatic potentials of dipeptides calculated using B3LYP/cc-pVTZ//HF/6-31G** quantum mechanical methods. The main-chain torsion parameters were obtained by fitting to the energy profiles of Ace-Ala-Nme and Ace-Gly-Nme di-peptides calculated using MP2/cc-pVTZ//HF/6-31G** quantum mechanical methods. All other parameters were taken from the existing AMBER data base. The major departure from previous force fields is that all quantum mechanical calculations were done in the condensed phase with continuum solvent models and an effective dielectric constant of epsilon = 4. We anticipate that this force field parameter set will address certain critical short comings of previous force fields in condensed-phase simulations of proteins. Initial tests on peptides demonstrated a high-degree of similarity between the calculated and the statistically measured Ramanchandran maps for both Ace-Gly-Nme and Ace-Ala-Nme di-peptides. Some highlights of our results include (1) well-preserved balance between the extended and helical region distributions, and (2) favorable type-II poly-proline helical region in agreement with recent experiments. Backward compatibility between the new and Cornell et al. charge sets, as judged by overall agreement between dipole moments, allows a smooth transition to the new force field in the area of ligand-binding calculations. Test simulations on a large set of proteins are also discussed. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1999-2012, 2003

43 CFR 3206.15 - How will BLM charge acreage holdings if the United States owns only a fractional interest in the...

Code of Federal Regulations, 2013 CFR

2013-10-01

... 43 Public Lands: Interior 2 2013-10-01 2013-10-01 false How will BLM charge acreage holdings if the United States owns only a fractional interest in the geothermal resources in a lease? 3206.15 Section 3206.15 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR MINERALS...

43 CFR 3206.15 - How will BLM charge acreage holdings if the United States owns only a fractional interest in the...

Code of Federal Regulations, 2012 CFR

2012-10-01

... 43 Public Lands: Interior 2 2012-10-01 2012-10-01 false How will BLM charge acreage holdings if the United States owns only a fractional interest in the geothermal resources in a lease? 3206.15 Section 3206.15 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR MINERALS...

43 CFR 3206.15 - How will BLM charge acreage holdings if the United States owns only a fractional interest in the...

Code of Federal Regulations, 2014 CFR

2014-10-01

... 43 Public Lands: Interior 2 2014-10-01 2014-10-01 false How will BLM charge acreage holdings if the United States owns only a fractional interest in the geothermal resources in a lease? 3206.15 Section 3206.15 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR MINERALS...

43 CFR 3206.15 - How will BLM charge acreage holdings if the United States owns only a fractional interest in the...

Code of Federal Regulations, 2011 CFR

2011-10-01

... 43 Public Lands: Interior 2 2011-10-01 2011-10-01 false How will BLM charge acreage holdings if the United States owns only a fractional interest in the geothermal resources in a lease? 3206.15 Section 3206.15 Public Lands: Interior Regulations Relating to Public Lands (Continued) BUREAU OF LAND MANAGEMENT, DEPARTMENT OF THE INTERIOR MINERALS...

Energy of charged states in the acetanilide crystal: trapping of charge-transfer states at vacancies as a possible mechanism for optical damage.

PubMed

Tsiaousis, D; Munn, R W

2004-04-15

Calculations for the acetanilide crystal yield the effective polarizability (16.6 A(3)), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy W(D) is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy E(C) to give the screened Coulomb energy E(scr); screening is nearly isotropic, with E(scr) approximately E(C)/2.7. For CT pairs W(D) reduces to a term deltaW(D) arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G(**) level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, deltaW(D) reaches -0.9 eV and modifies the sequence of CT energies markedly from that of E(scr), giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and W(D) near a vacancy are calculated; W(D) changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but deltaW(D) and E(C) do not change. A vacancy yields a positive change DeltaP that scatters a charge or CT pair, but the change DeltaW(D) can be negative and large enough to outweigh DeltaP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring trapping and recombination of CT pairs generated by subsequent photon absorption, leading to further lattice disruption. Revisions to previous calculations on trapping of CT pairs in anthracene are reported. (c) 2004 American Institute of Physics.

Study of Proton cutoffs during geomagnetically disturbed times

NASA Astrophysics Data System (ADS)

Kanekal, S. G.; Looper, M. D.; Baker, D. N.; Blake, J. B.

Solar energetic particles SEP are currently classified into impulsive and gradual events The former are understood be accelerated at solar flares and the latter at interplanetary shocks driven by coronal mass ejections CMEs It is well known that CMEs also cause intense geomagnetic storms during which the geomagnetic field can be highly distorted During these times SEP fluxes penetrate the terrestrial magnetosphere and reach regions which may not be normally accessible to them The SEP access is of course controlled by the geomagnetic field configuration The cutoff latitude is a well defined latitude below which a charged particle of a given rigidity momentum per unit charge arriving from a given direction cannot penetrate SEPs constitute a radiation hazard to spacecraft and humans and measurement and prediction of the cutoff location are an important aspect of space weather This paper reports on the measurements of solar energetic proton cutoffs made by two satellites SAMPEX and Polar during geomagnetically disturbed times We study select SEP events occuring during the period 1996 to 2005 when both SAMPEX and Polar provide high quality data We will compare our measurements with cutoffs calculated by a charged particle tracing code which utilizes several currently used models of the geomagnetic field The measured SEP proton cutoffs cover a range of rigidities and are obtained at high-altitudes by the HIST detector onboard Polar and at low-altitudes by the PET and HILT detctors onboard SAMPEX

Unraveling the Complex Delithiation and Lithiation Mechanisms of the High Capacity Cathode Material V 6O 13

DOE PAGES

Meng, Wei; Pigliapochi, Roberta; Bayley, Paul M.; ...

2017-06-05

V 6O 13 is a promising Li-ion battery cathode material for use in the high temperature oil field environment. The material exhibits a high capacity, and the voltage profile contains several plateaus associated with a series of complex structural transformations, which are not fully understood. The underlying mechanisms are central to understanding and improving the performance of V 6O 13-based rechargeable batteries. In this study, we present in situ X-ray diffraction data that highlight an asymmetric six-step discharge and five step charge process, due to a phase that is only formed on discharge. The LixV 6O 13 unit cell expandsmore » sequentially in c, b, and a directions during discharge and reversibly contracts back during charge. The process is associated with change of Li ion positions as well as charge ordering in LixV 6O 13. Density functional theory calculations give further insight into the electronic structures and preferred Li positions in the different structures formed upon cycling, particularly at high lithium contents, where no prior structural data are available. Lastly, the results shed light into the high specific capacity of V 6O 13 and are likely to aid in the development of this material for use as a cathode for secondary lithium batteries.« less

Charging of Interstellar Dust Grains in the out-of-equilibrium Heliosheath Plasma traced by IBEX ENAs

NASA Astrophysics Data System (ADS)

Frisch, P. C.; Ogasawara, K.; Livadiotis, G.; Slavin, J. D.; McComas, D. J.; Funsten, H. O.; Schwadron, N.; Heerikhuisen, J.

2017-12-01

Dusty bow waves are common around stars and anticipated around the heliosphere due to the deficit of low-mass interstellar dust grains in the inner heliosphere. Interstellar grains entering the heliosphere must first cross barriers of non-Maxwellian plasma in the heliosheath regions where collisional charging of grains is highly effective. IBEX measures 0.1-6 keV ENAs in the heliosheath plasma, providing an in situ sample of the heliosheath plasma thermodynamics that can be used for grain-charging calculations. Plasma in three-quarters of the sky can be described with a stationary state kappa-distribution, giving predictions for kappa, kappa-distribution temperature, and plasma density [1]. This thermodynamic description allows a more realistic evaluation of the dominant heliosheath electron and ion currents, and hence also grain gyroradii and exclusion from the heliosphere. At the highest temperatures ion collisional currents dominate grain charging; at lower temperatures collisional electron currents are more important together with the photoelectric ejection of electrons. An absence of data on the thermodynamical state of heliosheath electrons has led to the assumption of similar thermodynamic parameters for the electron and ion populations. The balance between electron, proton and photoionization currents on the grains then yield the equilibrium grain charges. Grain gyroradii calculated based on these charging currents differentiate between interstellar grains able to penetrate the heliosphere, versus those that are excluded, and allow predictions of properties of the dusty bow wave likely to be present around the heliosphere. The smallest grains are excluded and grains at the high latitude edges of the described regions tend to have systematically lower grain potentials. Grain charging calculations utilize the modeling of [2]. [1] Livadiotis et al., ApJ 734, 1 (2011). [2] Weingartner Draine, ApJSS 263 (2001)

An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

NASA Astrophysics Data System (ADS)

Poursina, Mohammad; Anderson, Kurt S.

2014-08-01

This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

Theoretical investigation of the charge-transfer properties in different meso-linked zinc porphyrins for highly efficient dye-sensitized solar cells.

PubMed

Namuangruk, Supawadee; Sirithip, Kanokkorn; Rattanatwan, Rattanawelee; Keawin, Tinnagon; Kungwan, Nawee; Sudyodsuk, Taweesak; Promarak, Vinich; Surakhot, Yaowarat; Jungsuttiwong, Siriporn

2014-06-28

The charge transfer effect of different meso-substituted linkages on porphyrin analogue 1 (A1, B1 and C1) was theoretically investigated using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. The calculated geometry parameters and natural bond orbital analysis reveal that the twisted conformation between porphyrin macrocycle and meso-substituted linkages leads to blocking of the conjugation of the conjugated backbone, and the frontier molecular orbital plot shows that the intramolecular charge transfer of A1, B1 and C1 hardly takes place. In an attempt to improve the photoinduced intramolecular charge transfer ability of the meso-linked zinc porphyrin sensitizer, a strong electron-withdrawing group (CN) was introduced into the anchoring group of analogue 1 forming analogue 2 (A2, B2 and C2). The density difference plot of A2, B2 and C2 shows that the charge transfer properties dramatically improved. The electron injection process has been performed using TDDFT; the direct charge-transfer transition in the A2-(TiO2)38 interacting system takes place; our results strongly indicated that introducing electron-withdrawing groups into the acceptor part of porphyrin dyes can fine-tune the effective conjugation length of the π-spacer and improve intramolecular charge transfer properties, consequently inducing the electron injection process from the anchoring group of the porphyrin dye to the (TiO2)38 surface which may improve the conversion efficiency of the DSSCs. Our calculated results can provide valuable information and a promising outlook for computation-aided sensitizer design with anticipated good properties in further experimental synthesis.

ION SOURCE

DOEpatents

Brobeck, W.M.

1959-04-14

This patent deals with calutrons and more particularly to an arrangement therein whereby charged bottles in a calutron source unit may be replaced without admitting atmospheric air to the calutron vacuum chamber. As described, an ion unit is disposed within a vacuum tank and has a reservoir open toward a wall of the tank. A spike projects from thc source into the reservoir. When a charge bottle is placed in the reservoir, the spike breaks a frangible seal on the bottle. After the contents of the bottle are expended the bottle may be withdrawn and replaced with another charge bottle by a varuum lock arrangement in conjunction with an arm for manipulating the bottle.

Ion source

DOEpatents

Brobeck, W. M.

1959-04-14

This patent deals with calutrons and more particularly to an arrangement therein whereby charged bottles in a calutron source unit may be replaced without admitting atmospheric air to the calutron vacuum chamber. As described, an ion unit is disposed within a vacuum tank and has a reservoir open toward a wall of the tank. A spike projects from the source into the reservoir. When a charge bottle is placed in the reservoir, the spike breaks a frangible seal on the bottle. After the contents of the bottle are expended the bottle may be withdrawn and replaced with another charge bottle by a vacuum lock arrangement in conjunction with an arm for manipulating the bottle.

Modelling charge transfer reactions with the frozen density embedding formalism.

PubMed

Pavanello, Michele; Neugebauer, Johannes

2011-12-21

The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two π-stacked nucleobase dimers of B-DNA: 5'-GG-3' and 5'-GT-3'. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

Theory of nanotube faraday cage

NASA Astrophysics Data System (ADS)

Roxana Margine, Elena; Nisoli, Cristiano; Kolmogorov, Aleksey; Crespi, Vincent H.

2003-03-01

Charge transfer between dopants and double-wall carbon nanotubes is examined theoretically. We model the system as a triple cylindrical capacitor with the dopants forming a shell around the outer wall of the nanotube. The total energy of the system contains three terms: the band structure energies of the inner and outer tube, calculated in a tight-binding model with rigid bands, and the electrostatic energy of the tri-layer distribution. Even for metallic inner and outer tube walls, wherein the diameter dependence of the bandgap does not favor the outer wall, nearly all of the dopant charge resides on the outer layer, a nanometer-scale Faraday cage. The calculated charge distribution is in agreement with recent experimental measurements.

Hydration of excess electrons trapped in charge pockets on molecular surfaces

NASA Astrophysics Data System (ADS)

Jalbout, Abraham F.; Del Castillo, R.; Adamowicz, Ludwik

2007-01-01

In this work we strive to design a novel electron trap located on a molecular surface. The process of electron trapping involves hydration of the trapped electron. Previous calculations on surface electron trapping revealed that clusters of OH groups can form stable hydrogen-bonded networks on one side of a hydrocarbon surface (i.e. cyclohexane sheets), while the hydrogen atoms on the opposite side of the surface form pockets of positive charge that can attract extra negative charge. The excess electron density on such surfaces can be further stabilized by interactions with water molecules. Our calculations show that these anionic systems are stable with respect to vertical electron detachment (VDE).

The attainment of large accelerating gradients using near field synchrotron radiation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Decker, G.

1989-01-01

Lienard-Wiechert potentials are used to find the electromagnetic field everywhere in free space resulting from a point charge moving on a helical trajectory. The total power emitted as synchrotron radiation from a particle on a circular path is calculated. The point charge results are generalized to the case of a line charge, and formulae are presented which can easily be evaluated numerically. A useful gradient of 80 MeV/m per kA of peak driving beam current over a distance of 1 cm is calculated using two 5 MeV driving beams moving on 1 cm radius helical orbits with bunch length 1more » mm. 11 refs., 5 figs.« less

Organic transistor memory with a charge storage molecular double-floating-gate monolayer.

PubMed

Tseng, Chiao-Wei; Huang, Ding-Chi; Tao, Yu-Tai

2015-05-13

A flexible, low-voltage, and nonvolatile memory device was fabricated by implanting a functional monolayer on an aluminum oxide dielectric surface in a pentacene-based organic transistor. The monolayer-forming molecule contains a phosphonic acid group as the anchoring moiety and a charge-trapping core group flanked between two alkyl chain spacers as the charge trapping site. The memory characteristics strongly depend on the monolayer used due to the localized charge-trapping capability for different core groups, including the diacetylenic (DA) unit as the hole carrier trap, the naphthalenetetracarboxyldiimide (ND) unit as the electron carrier trap, and the one with both DA and ND units present, respectively. The device with the monolayer carrying both DA and ND groups has a larger memory window than that for the one containing DA only and a longer retention time than that for the one containing DA or ND only, giving a memory window of 1.4 V and a retention time around 10(9) s. This device with hybrid organic monolayer/inorganic dielectrics also exhibited rather stable device characteristics upon bending of the polymeric substrate.

46 CFR 109.109 - Responsibilities of master or person in charge.

Code of Federal Regulations, 2013 CFR

2013-10-01

... 46 Shipping 4 2013-10-01 2013-10-01 false Responsibilities of master or person in charge. 109.109 Section 109.109 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.109 Responsibilities of master or person in charge. (a) The master...

46 CFR 109.109 - Responsibilities of master or person in charge.

Code of Federal Regulations, 2011 CFR

2011-10-01

... 46 Shipping 4 2011-10-01 2011-10-01 false Responsibilities of master or person in charge. 109.109 Section 109.109 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.109 Responsibilities of master or person in charge. (a) The master...

46 CFR 109.109 - Responsibilities of master or person in charge.

Code of Federal Regulations, 2014 CFR

2014-10-01

... 46 Shipping 4 2014-10-01 2014-10-01 false Responsibilities of master or person in charge. 109.109 Section 109.109 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.109 Responsibilities of master or person in charge. (a) The master...

46 CFR 109.109 - Responsibilities of master or person in charge.

Code of Federal Regulations, 2010 CFR

2010-10-01

... 46 Shipping 4 2010-10-01 2010-10-01 false Responsibilities of master or person in charge. 109.109 Section 109.109 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.109 Responsibilities of master or person in charge. (a) The master...

46 CFR 109.109 - Responsibilities of master or person in charge.

Code of Federal Regulations, 2012 CFR

2012-10-01

... 46 Shipping 4 2012-10-01 2012-10-01 false Responsibilities of master or person in charge. 109.109 Section 109.109 Shipping COAST GUARD, DEPARTMENT OF HOMELAND SECURITY (CONTINUED) A-MOBILE OFFSHORE DRILLING UNITS OPERATIONS General § 109.109 Responsibilities of master or person in charge. (a) The master...

36 CFR 404.9 - Miscellaneous fee provisions.

Code of Federal Regulations, 2012 CFR

2012-07-01

... United States Code and will accrue from the date of the billing. (b) Charges for unsuccessful search. ABMC may assess charges for time spent searching, even if it fails to locate the records or if records located are determined to be exempt from disclosure. If ABMC estimates that search charges are likely to...

36 CFR § 404.9 - Miscellaneous fee provisions.

Code of Federal Regulations, 2013 CFR

2013-07-01

... United States Code and will accrue from the date of the billing. (b) Charges for unsuccessful search. ABMC may assess charges for time spent searching, even if it fails to locate the records or if records located are determined to be exempt from disclosure. If ABMC estimates that search charges are likely to...

36 CFR 404.9 - Miscellaneous fee provisions.

Code of Federal Regulations, 2011 CFR

2011-07-01

... United States Code and will accrue from the date of the billing. (b) Charges for unsuccessful search. ABMC may assess charges for time spent searching, even if it fails to locate the records or if records located are determined to be exempt from disclosure. If ABMC estimates that search charges are likely to...