Sample records for electrostatic potential esp
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Application Potential of Energy Systems at Navy Sites. Volume I. Methodology and Results.
1980-01-01
see Table 5-4). Flue gas desulfurization (FGD), electrostatic precipitators (ESP), and staged combustion (SC) were selected to control SOX...energy sources are required to meet proposed Federal Stationary Source Standards. Flue gas desulfurization (FGD), electrostatic precipitators (ESP...pollution control equipment follows: * FGD -- Flue gas from the furnace is passed counter-currently through a limestone (CaCO3) slurry which reacts with
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Wang, Jimin
2017-06-01
Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point-field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge-fitting procedures from theoretical ESP density obtained from condensed-state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. © 2017 The Protein Society.
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2017-01-01
Abstract Partial charges of atoms in a molecule and electrostatic potential (ESP) density for that molecule are known to bear a strong correlation. In order to generate a set of point‐field force field parameters for molecular dynamics, Kollman and coworkers have extracted atomic partial charges for each of all 20 amino acids using restrained partial charge‐fitting procedures from theoretical ESP density obtained from condensed‐state quantum mechanics. The magnitude of atomic partial charges for neutral peptide backbone they have obtained is similar to that of partial atomic charges for ionized carboxylate side chain atoms. In this study, the effect of these known atomic partial charges on ESP is examined using computer simulations and compared with the experimental ESP density recently obtained for proteins using electron microscopy. It is found that the observed ESP density maps are most consistent with the simulations that include atomic partial charges of protein backbone. Therefore, atomic partial charges are integral part of atomic properties in protein molecules and should be included in model refinement. PMID:28370507
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The manual describes two microcomputer programs written to estimate the performance of electrostatic precipitators (ESPs): the first, to estimate the electrical conditions for round discharge electrodes in the ESP; and the second, a modification of the EPA/SRI ESP model, to estim...
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NASA Astrophysics Data System (ADS)
Wang, Bin; Lou, Zhichao; Zhang, Haiqian; Xu, Bingqian
2016-03-01
The electrostatic surface potential (ESP) of prion oligomers has critical influences on the aggregating processes of the prion molecules. The atomic force microscopy (AFM) and structural simulation were combined to investigate the molecular basis of the full-length human recombinant prion oligomerization on mica surfaces. The high resolution non-intrusive AFM images showed that the prion oligomers formed different patterns on mica surfaces at different buffer pH values. The basic binding units for the large oligomers were determined to be prion momoners (Ms), dimers (Ds), and trimers (Ts). The forming of the D and T units happened through the binding of hydrophobic β-sheets of the M units. In contrast, the α-helices of these M, D, and T units were the binding areas for the formation of large oligomers. At pH 4.5, the binding units M, D, and T showed clear polarized ESP distributions on the surface domains, while at pH 7.0, they showed more evenly distributed ESPs. Based on the conformations of oligomers observed from AFM images, the D and T units were more abundantly on mica surface at pH 4.5 because the ESP re-distribution of M units helped to stabilize these larger oligomers. The amino acid side chains involved in the binding interfaces were stabilized by hydrogen bonds and electrostatic interactions. The detailed analysis of the charged side chains at pH 4.5 indicated that the polarized ESPs induced the aggregations among M, D, and T to form larger oligomers. Therefore, the hydrogen bonds and electrostatic interactions worked together to form the stabilized prion oligomers.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Bin; Xu, Bingqian, E-mail: bxu@engr.uga.edu; Lou, Zhichao
2016-03-21
The electrostatic surface potential (ESP) of prion oligomers has critical influences on the aggregating processes of the prion molecules. The atomic force microscopy (AFM) and structural simulation were combined to investigate the molecular basis of the full-length human recombinant prion oligomerization on mica surfaces. The high resolution non-intrusive AFM images showed that the prion oligomers formed different patterns on mica surfaces at different buffer pH values. The basic binding units for the large oligomers were determined to be prion momoners (Ms), dimers (Ds), and trimers (Ts). The forming of the D and T units happened through the binding of hydrophobicmore » β-sheets of the M units. In contrast, the α-helices of these M, D, and T units were the binding areas for the formation of large oligomers. At pH 4.5, the binding units M, D, and T showed clear polarized ESP distributions on the surface domains, while at pH 7.0, they showed more evenly distributed ESPs. Based on the conformations of oligomers observed from AFM images, the D and T units were more abundantly on mica surface at pH 4.5 because the ESP re-distribution of M units helped to stabilize these larger oligomers. The amino acid side chains involved in the binding interfaces were stabilized by hydrogen bonds and electrostatic interactions. The detailed analysis of the charged side chains at pH 4.5 indicated that the polarized ESPs induced the aggregations among M, D, and T to form larger oligomers. Therefore, the hydrogen bonds and electrostatic interactions worked together to form the stabilized prion oligomers.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Wang, Hao; Yang, Weitao, E-mail: weitao.yang@duke.edu; Department of Physics, Duke University, Durham, North Carolina 27708
We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density. Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations. QM calculations for the linear response to the external electric fields are used as input, fully consistent with the induced dipole model, which itself is a linear response model. The orientation of the uniformmore » external electric fields is integrated in all directions. The integration of orientation and QM linear response calculations together makes the fitting results independent of the orientations and magnitudes of the uniform external electric fields applied. Another advantage of our method is that QM calculation is only needed once, in contrast to the conventional approach, where many QM calculations are needed for many different applied electric fields. The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities. Since ESP is directly fitted, atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better. Our method was used to calculate both transferable atomic polarizabilities for polarizable molecular mechanics’ force fields and nontransferable molecule-specific atomic polarizabilities.« less
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PERFORMANCE AND ECONOMIC EVALUATION OF A HOT-SIDE ELECTROSTATIC PRECIPITATOR
The report gives results of measurements--to determine the overall mass and fractional collection efficiency of a hot-side electrostatic precipitator (ESP)--across 1 chamber of a 16-chambered ESP. Measurements of fractional efficiency were conducted across the entire ESP. In situ...
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Electrostatic Precipitator (ESP) TRAINING MANUAL
The manual assists engineers in using a computer program, the ESPVI 4.0W, that models all elements of an electrostatic precipitator (ESP). The program is a product of the Electric Power Research Institute and runs in the Windows environment. Once an ESP is accurately modeled, the...
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The paper discusses the simulation of the effects of changes to particle loading, particle size distribution, and electrostatic precipitator (ESP) operating temperatures using ESP models. It also illustrates the usefulness of modern ESP models for this type of analysis. Increasin...
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The Brief discusses a demonstration of advanced electrostatic precipitator (ESP) diagnostics and technologies in India. Six Indian ESP specialists were selected by Southern Research Institute and their consultants, with the concurrence of EPA's project officer, to attend a course...
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Jakobsen, Sofie; Jensen, Frank
2014-12-09
We assess the accuracy of force field (FF) electrostatics at several levels of approximation from the standard model using fixed partial charges to conformational specific multipole fits including up to quadrupole moments. Potential-derived point charges and multipoles are calculated using least-squares methods for a total of ∼1000 different conformations of the 20 natural amino acids. Opposed to standard charge fitting schemes the procedure presented in the current work employs fitting points placed on a single isodensity surface, since the electrostatic potential (ESP) on such a surface determines the ESP at all points outside this surface. We find that the effect of multipoles beyond partial atomic charges is of the same magnitude as the effect due to neglecting conformational dependency (i.e., polarizability), suggesting that the two effects should be included at the same level in FF development. The redundancy at both the partial charge and multipole levels of approximation is quantified. We present an algorithm which stepwise reduces or increases the dimensionality of the charge or multipole parameter space and provides an upper limit of the ESP error that can be obtained at a given truncation level. Thereby, we can identify a reduced set of multipole moments corresponding to ∼40% of the total number of multipoles. This subset of parameters provides a significant improvement in the representation of the ESP compared to the simple point charge model and close to the accuracy obtained using the complete multipole parameter space. The selection of the ∼40% most important multipole sites is highly transferable among different conformations, and we find that quadrupoles are of high importance for atoms involved in π-bonding, since the anisotropic electric field generated in such regions requires a large degree of flexibility.
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PARTICULATE CONTROL HIGHLIGHTS: RESEARCH ON ELECTROSTATIC PRECIPITATOR TECHNOLOGY
The report gives highlights of a major EPA research program on electrostatic precipitator (ESP) technology, directed toward improving the performance of ESPs in controlling industrial particulate emissions, notably fly ash from coal combustion in electric power plants. Relationsh...
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NASA Astrophysics Data System (ADS)
Sparks, L. E.; Ramsey, G. H.; Daniel, B. E.
The results of pilot plant experiments of particulate collection by a venturi scrubber downstream from an electrostatic precipitator (ESP) are presented. The data, which cover a range of scrubber operating conditions and ESP efficiencies, show that particle collection by the venturi scrubber is not affected by the upstream ESP; i.e., for a given scrubber pressure drop, particle collection efficiency as a function of particle diameter is the same for both ESP on and ESP off. The experimental results are in excellent agreement with theoretical predictions. Order of magnitude cost estimates indicate that particle collection by ESP scrubber systems may be economically attractive when scrubbers must be used for SO x control.
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A novel electrostatic precipitator
NASA Astrophysics Data System (ADS)
Tang, Minkang; Wang, Liqian; Lin, Zhigui
2013-03-01
ESP (Electrostatic Precipitation) has been widely used in the mining, building materials, metallurgy and power industries. Dust particles or other harmful particles from the airstream can be precipitated by ESP with great collecting efficiency. Because of its' large size, high cost and energy consumption, the scope of application of ESP has been limited to a certain extent. By means of the theory of electrostatics and fluid dynamics, a corona assembly with a self-cleaning function and a threshold voltage automatic tracking technology has been developed and used in ESP. It is indicated that compared with conventional ESP, the electric field length has been reduced to 1/10 of the original, the current density on the collecting electrode increased 3-5 times at the maximum, the approach speed of dust particles in the electric field towards the collecting electrode is 4 times that in conventional ESP and the electric field wind speed may be enhanced by 2-3 times the original. Under the premise of ESP having a high efficiency of dust removal, equipment volume may be actually reduced to 1/5 to 1/10 of the original volume and energy consumption may be reduced by more than 50%.
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The report describes a version of EPA's electrostatic precipitator (ESP) model suitable for use on a Texas Instruments Programmable 59 (TI-59) hand-held calculator. This version of the model allows the calculation of ESP collection efficiency, including corrections for non-ideal ...
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Kramer, Christian; Gedeck, Peter; Meuwly, Markus
2013-03-12
Distributed atomic multipole (MTP) moments promise significant improvements over point charges (PCs) in molecular force fields, as they (a) more realistically reproduce the ab initio electrostatic potential (ESP) and (b) allow to capture anisotropic atomic properties such as lone pairs, conjugated systems, and σ holes. The present work focuses on the question of whether multipolar electrostatics instead of PCs in standard force fields leads to quantitative improvements over point charges in reproducing intermolecular interactions. To this end, the interaction energies of two model systems, benzonitrile (BZN) and formamide (FAM) homodimers, are characterized over a wide range of dimer conformations. It is found that although with MTPs the monomer ab initio ESP can be captured better by about an order of magnitude compared to point charges (PCs), this does not directly translate into better describing ab initio interaction energies compared to PCs. Neither ESP-fitted MTPs nor refitted Lennard-Jones (LJ) parameters alone demonstrate a clear superiority of atomic MTPs. We show that only if both electrostatic and LJ parameters are jointly optimized in standard, nonpolarizable force fields, atomic are MTPs clearly beneficial for reproducing ab initio dimerization energies. After an exhaustive exponent scan, we find that for both BZN and FAM, atomic MTPs and a 9-6 LJ potential can reproduce ab initio interaction energies with ∼30% (RMSD 0.13 vs 0.18 kcal/mol) less error than point charges (PCs) and a 12-6 LJ potential. We also find that the improvement due to using MTPs with a 9-6 LJ potential is considerably more pronounced than with a 12-6 LJ potential (≈ 10%; RMSD 0.19 versus 0.21 kcal/mol).
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PROCEEDINGS: PARTICULATE COLLECTION PROBLEMS USING ESP'S IN THE METALLURGICAL INDUSTRY
The proceedings contain 13 papers on topics selected to present to the metals industry the most recent developments in electrostatic precipitator (ESP) technology. Subjects include the application of ESP's to the collection of fumes from operations in the iron and steel industry:...
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Papers were presented by Soviet specialists from research design institutes and industry, and by representatives of US government agencies and the private sector. Topics included: electrostatic precipitator (ESP) research and application, ESP gas flow modeling, ESP rapping and re...
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Two-stage electrostatic precipitator using induction charging
NASA Astrophysics Data System (ADS)
Takashima, Kazunori; Kohno, Hiromu; Katatani, Atsushi; Kurita, Hirofumi; Mizuno, Akira
2018-05-01
An electrostatic precipitator (ESP) without using corona discharge was investigated herein. The ESP employed a two-stage configuration, consisting of an induction charging-based particle charger and a parallel plate type particle collector. By applying a high voltage of several kV, under which no corona discharge was generated in the charger, particles were charged by induction due to contact with charger electrodes. The amount of charge on the charged particles increased with the applied voltage and turbulent air flow in the charger. Performance of the ESP equipped with the induction charger was investigated using ambient air. The removal efficiency for particles ranging 0.3 µm to 5 µm in diameter increased with applied voltage and turbulence intensity of gas flow in the charger when the applied voltage was sufficiently low not to generate corona discharge. This suggests that induction charging can be used for electrostatic precipitation, which can reduce ozone generation and power consumption significantly.
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Inhibition and promotion of trace pollutant adsorption within electrostatic precipitators.
Clack, Herek L
2017-08-01
Among the technologies available for reducing mercury emissions from coal-fired electric utilities is the injection of a powdered sorbent, often some form of activated carbon, into the flue gas upstream of the particulate control device, most commonly an electrostatic precipitator (ESP). Detailed measurements of mercury removal within ESPs are lacking due to the hazardous environment they pose, increasing the importance of analysis and numerical simulation in understanding the mechanisms involved. Our previous analyses revealed that mercury adsorption by particles suspended in the gas and mercury adsorption by particles collected on internal ESP surfaces are not additive removal mechanisms but rather are competitive. The present study expands on this counterintuitive finding. Presented are results from numerical simulations reflecting the complete range of possible mass transfer boundary conditions representing mercury adsorption by the accumulated dust cake covering internal ESP collection electrodes. Using the two mercury removal mechanisms operating concurrently and interdependently always underperforms the sum of the two mechanisms' individual contributions. The dual use of electrostatic precipitators (ESPs) for particulate removal and adsorption of trace gaseous pollutants such as mercury is increasing as mercury regulations become more widespread. Under such circumstances, mercury adsorption by particles suspended in the gas and mercury adsorption by particles collected on internal ESP surfaces are competitive. Together, the two mercury removal mechanisms always underperform the sum of their two independent contributions. These findings can inform strategies sought by electric utilities for reducing the usage costs of mercury sorbents.
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NASA Astrophysics Data System (ADS)
Arsenov, P. V.; Efimov, A. A.; Protas, N. V.; Ivanov, V. V.
2018-03-01
The influence of the operating parameters (voltage and aerosol flow rate) of the needle-plate electrostatic precipitator (NP-ESP) on the size distribution of aerosol particles has been studied. The NP-ESP consists of a needle and a plate located in the plastic tube used as aerosol transport duct. Alumina (Al2O3) particles were synthesized by a spark discharge and used as a test aerosol with a size range from 25 to 500 nm. It was found that the average particle size decreases with increasing voltage and aerosol flow rate through the NP-ESP. It was also found that the average particle size can be reduced more than in 2 times in comparison with the initial size distribution at a voltage and aerosol flow rate through the NP-ESP are equal to 16 kV and 250 l/min, respectively.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Ettore Guerriero; Antonina Lutri; Rosanna Mabilia
2008-11-15
A monitoring campaign of polychlorinated dibenzo-p-dioxins and dibenzofurans, polyaromatic hydrocarbons (PAHs), and polychlorinated biphenyl was carried out in an Italian iron ore sintering plant by sampling the combustion gases at the electrostatic precipitator (ESP) outlet, at the Wetfine scrubber (WS) outlet, and by collecting the ESP dust. Few data are available on these micropollutants produced in iron ore sintering plants, particularly from Italian plants. This study investigates the PAH emission profiles and the removal efficiency of ESPs and WS. PAHs were determined at the stack, ESP outlet flue gases, and in ESP dust to characterize the emission profiles and themore » performance of the ESP and the WS for reducing PAH emission. The 11 PAHs monitored are listed in the Italian legislative decree 152/2006. The mean total PAH sum concentration in the stack flue gases is 3.96 {mu}g/N m{sup 3}, in ESP outlet flue gases is 9.73 {mu}g/N m{sup 3}, and in ESP dust is 0.53 {mu}g/g. Regarding the emission profiles, the most abundant compound is benzo(b)fluoranthene, which has a relative low BaP toxic equivalency factors (TEF) value, followed by dibenzo(a,l)pyrene, which has a very high BaP(TEF) value. The emission profiles in ESP dust and in the flue gases after the ESP show some changes, whereas the fingerprint in ESP and stack flue gases is very similar. The removal efficiency of the ESP and of WS on the total PAH concentration is 5.2 and 59.5%, respectively. 2 figs., 5 tabs.« less
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A SELF-CONSISTENT DEUTSCHIAN ESP MODEL
The report presents a new version of the EPA I Southern Research Institute electrostatic precipitator (ESP) model. The primary difference between this and the standard (Revision 3) versions is in the treatment of the particulate space charge. Both models apply the Deutsch equatio...
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NASA Astrophysics Data System (ADS)
Zhang, Zisheng; Li, Yanhu; Li, Jiaojiao; Liu, Zhiqiang; Li, Qing
2013-03-01
In order to improve the reliability, stability and automation of electrostatic precipitator, circuits of vibration motor for ESP and vibration control ladder diagram program are investigated using Schneider PLC with high performance and programming software of Twidosoft. Operational results show that after adopting PLC, vibration motor can run automatically; compared with traditional control system of vibration based on single-chip microcomputer, it has higher reliability, better stability and higher dust removal rate, when dust emission concentrations <= 50 mg m-3, providing a new method for vibration controlling of ESP.
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Kim, Jong-Ho; Yoo, Hee-Jung; Hwang, You-Seong; Kim, Hyeok-Gyu
2012-01-01
As one of the effective control devices of air pollutants, the wet electrostatic precipitator (ESP) is an effective technique to eliminate acid mist and fine particles that are re-entrained in a collection electrode. However, its collection efficiency can deteriorate, as its operation is subject to water-induced corrosion of the collection electrode. To overcome this drawback, we modified the wet ESP system with the installation of a PVC dust precipitator wherein water is supplied as a replacement of the collection electrode. With this modification, we were able to construct a compact wet ESP with a small specific collection area (SCA, 0.83 m2/(m3/min)) that can acquire a high collection efficiency of fine particles (99.7%). PMID:22577353
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NEW TECHNOLOGY FOR THE CONTROL OF AEROSOLS FROM STATIONARY SOURCES
The paper discusses an EPA program to develop new technologies for controlling particulate matter from stationary sources, including both electrostatically augmented fabric filtration (ESFF) and electrostatic precipitators (ESPs). The first generation ESFF system, using an electr...
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Nichols, G.B.; Barrett, W.J.
1978-07-01
The report deals with the evaluation of an electrostatic precipitator (ESP) and associated environmental factors during the burning of solvent refined coal (SRC) in a boiler at Plant Mitchell of the Georgia Power Company. The effort was part of an overall study of the use of SRC in a full-scale electric power plant. Results of a performance evaluation of the ESP are reported and interpreted. Samples of stack emissions were collected with a Source Assessment Sampling System (SASS) train for chemical analysis: results of the analysis are to be reported later.
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MODELING WAVE FORM EFFECTS IN ESPS: THE ALGORITHM IN ESPM AND ESPVI
The paper details the ways in which waveform effects in electrostatic precipitators (ESPs) are modeled. he effects of waveforms on particle charging, space charge corona suppression, and sparking are examined. he paper shows how the models extend these results to the case of inte...
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Day, D B; Xiang, J; Mo, J; Clyde, M A; Weschler, C J; Li, F; Gong, J; Chung, M; Zhang, Y; Zhang, J
2018-05-01
High-efficiency particulate air (HEPA) filtration in combination with an electrostatic precipitator (ESP) can be a cost-effective approach to reducing indoor particulate exposure, but ESPs produce ozone. The health effect of combined ESP-HEPA filtration has not been examined. We conducted an intervention study in 89 volunteers. At baseline, the air-handling units of offices and residences for all subjects were comprised of coarse, ESP, and HEPA filtration. During the 5-week long intervention, the subjects were split into 2 groups, 1 with just the ESP removed and the other with both the ESP and HEPA removed. Each subject was measured for cardiopulmonary risk indicators once at baseline, twice during the intervention, and once 2 weeks after baseline conditions were restored. Measured indoor and outdoor PM 2.5 and ozone concentrations, coupled with time-activity data, were used to calculate exposures. Removal of HEPA filters increased 24-hour mean PM 2.5 exposure by 38 (95% CI: 31, 45) μg/m 3 . Removal of ESPs decreased 24-hour mean ozone exposure by 2.2 (2.0, 2.5) ppb. No biomarkers were significantly associated with HEPA filter removal. In contrast, ESP removal was associated with a -16.1% (-21.5%, -10.4%) change in plasma-soluble P-selectin and a -3.0% (-5.1%, -0.8%) change in systolic blood pressure, suggesting reduced cardiovascular risks. © 2017 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.
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OPERATION AND MAINTENANCE MANUAL FOR ELECTROSTATIC PRECIPITATORS
The manual focuses on the operation and maintenance (O/M) of typical electrostatic precipitators (ESPs). It summarizes available information on theory and design in sufficient detail to provide a basic background O/M portions of the manual. Although O/M-related air pollution prob...
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CHARGE MEASUREMENTS OF PARTICLES EXITING ELECTROSTATIC PRECIPITATORS
The report gives results of an investigation of particle charging in positive and negative corona discharge as a function of temperature from 38 to 343C in order to establish, especially at hot-side electrostatic precipitator (ESP) temperatures, the relative effectiveness of the ...
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Electrostatic precipitator performance and trace element emissions from two Kraft recovery boilers.
Lind, Terttaliisa; Hokkinen, Jouni; Jokiniemi, Jorma K; Hillamo, Risto; Makkonen, Ulla; Raukola, Antti; Rintanen, Jaakko; Saviharju, Kari
2006-01-15
Fine particle emissions from combustion sources have gained attention recently due to their adverse effects on human health. The emission depends on the combustion process, fuel, and particulate removal technology. Particle concentrations at Kraft recovery boiler exits are very high, and the boilers are typically equipped with electrostatic precipitators (ESP). However, little data are available on the ESP performance in recovery boilers. Particle concentrations and size distributions were determined at two modern, operating recovery boilers. In addition, we determined the fractional collection efficiency of the ESPs by simultaneous measurements at the ESP inlet and outlet and the particulate emissions of trace metals. The particle mass concentration atthe ESP inlet was 11-24 g/Nm3 at the two boilers. Particle emissions were 30-40 mg/ Nm3 at boiler A and 12-15 mg/Nm3 at boiler B. The particle size distributions had a major particle mode at around 1 microm. These fume particles contained most of the particle mass. The main components in the particles were sodium and sulfate with minor amounts of chloride, potassium, and presumably some carbonate. The ESP collection efficiency was 99.6-99.8% at boiler A and 99.9% at boiler B. The particle penetration through the ESP was below 0.6% in the entire fume particle size range of 0.3-3 microm. Trace element emissions from both boilers were well below the limit values set by EU directive for waste incineration.
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Turbulent particulate transportation during electrostatic precipitation
NASA Astrophysics Data System (ADS)
Choi, Bum Seog
The generation of secondary flows and turbulence by a corona discharge influences particle transport in an electrostatic precipitator (ESP), and is known to play an important role in the particle collection process. However, it is difficult to characterise theoretically and experimentally the ``turbulent'' fluctuations of the gas flow produced by negative tuft corona. Because of this difficulty, only limited studies have been undertaken previously to understand the structure of corona-induced turbulence and its influence on particle transport in ESPs. The present study is aimed at modelling electrohydrodynamic turbulent flows and particle transport, and at establishing an unproved understanding of them. For a multiply interactive coupling of electrostatics, fluid dynamics and particle dynamics, a strongly coupled system of the governing equations has been solved. The present computer model has considered the most important interaction mechanisms including an ionic wind, corona- induced turbulence and the particle space charge effect. Numerical simulations have been performed for the extensive validation of the numerical and physical models. To account for electrically excited turbulence associated with the inhomogeneous and unsteady characteristics of negative corona discharges, a new turbulence model (called the electrostatic turbulence model) has been developed. In this, an additional production or destruction term is included into the turbulent kinetic energy and dissipation rate equations. It employs a gradient type model of the current density and an electrostatic diffusivity concept. The results of the computation show that the electrostatic turbulence model gives much better agreement with the experimental data than the conventional RNG k-ɛ turbulence model when predicting turbulent gas flows and particle distributions in an ESP. Computations of turbulent particulate two-phase flows for both mono-dispersed and poly-dispersed particles have been performed. The effects of coriona-induced turbulence and the particle space charge on particle transport and the collection process have been investigated. The calculated results for the poly-dispersed particulate flow were compared with those of the mono-dispersed particulate flow, and significant differences were demonstrated. It is established that effective particle- particle interaction occurs, due to the influence of the particle space charge, even for dilute gas-particle flows that occur in ESPs.
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ESPVI 4.0 ELECTROSTATIS PRECIPITATOR V-1 AND PERFORMANCE MODEL: USER'S MANUAL
The manual is the companion document for the microcomputer program ESPVI 4.0, Electrostatic Precipitation VI and Performance Model. The program was developed to provide a user- friendly interface to an advanced model of electrostatic precipitation (ESP) performance. The program i...
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Design and Optimisation of Electrostatic Precipitator for Diesel Exhaust
NASA Astrophysics Data System (ADS)
Srinivaas, A.; Sathian, Samanyu; Ramesh, Arjun
2018-02-01
The principle of an industrially used emission reduction technique is employed in automotive diesel exhaust to reduce the diesel particulate emission. As the Emission regulation are becoming more stringent legislations have been formulated, due to the hazardous increase in the air quality index in major cities. Initially electrostatic precipitation principle and working was investigated. The High voltage requirement in an Electrostatic precipitator is obtained by designing an appropriate circuit in MATLAB -SIMULINK. Mechanical structural design of the new model after treatment device for the specific diesel exhaust was done. Fluid flow analysis of the ESP model was carried out using ANSYS CFX for optimized fluid with a reduced back pressure. Design reconsideration was done in accordance with fluid flow analysis. Accordingly, a new design is developed by considering diesel particulate filter and catalytic converter design to ESP model.
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A theoretical study on 3-(4-methoxyphenyl)-1-(pyridin-2-Yl) prop-2-en-1-one
DOE Office of Scientific and Technical Information (OSTI.GOV)
Öner, Nazmiye, E-mail: fizikcinaz@gmail.com; Tamer, Ömer, E-mail: omertamer@sakarya.edu.tr; Avci, Davut, E-mail: davcir@sakarya.edu.tr
This study reports the geometric parameters, vibration frequencies, {sup 13}C and {sup 1}H NMR chemical shifts of 3-(4-Methoxyphenyl)-1-(pyridin-2-yl) prop-2-en-1-one (MPP) molecule calculated by B3LYP level of density functional theory (DFT) with 6-311++G(d,p) basis set. {sup 13}C and {sup 1}H NMR chemical shifts were calculated within GIAO approach which is one of the most common approaches. Additionally, 3D molecular surfaces such as molecular electrostatic potential (MEP) and electrostatic potential (ESP), were simulated by the same level. As a result, obtained theoretical results were found to be consistent with experimental ones. All of calculations were carried out Gaussian 09 package program.
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HIGH RESISTIVITY BEHAVIOR OF HOT-SIDE ELECTROSTATIC PRECIPITATORS
The report gives results of experiments to explain the high resistivity behavior of hot-side electrostatic precipitators (ESPs) collecting fly ash. The working hypothesis is that the behavior is the result of the buildup of a thin layer of sodium-ion-depleted fly ash which has a ...
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Kim, Hak-Joon; Han, Bangwoo; Kim, Yong-Jin; Yoa, Seok-Jun; Oda, Tetsuji
2012-08-01
To remove particles in corrosive gases generated by semiconductor industries, we have developed a novel non-metallic, two-stage electrostatic precipitator (ESP). Carbon brush electrodes and grounded carbon fiber-reinforced polymer (CFRP) form the ionization stage, and polyvinyl chloride collection plates are used in the collection stage of the ESP The collection performance of the ESP downstream of a wet scrubber was evaluated with KC1, silica, and mist particles (0.01-10 pm), changing design and operation parameters such as the ESP length, voltage, and flow rate. A long-term and regeneration performance (12-hr) test was conducted at the maximum operation conditions of the scrubber and ESP and the performance was then demonstrated for 1 month with exhaust gases from wet scrubbers at the rooftop of a semiconductor manufacturing plant in Korea. The results showed that the electrical and collection performance of the ESP (16 channels, 400x400 mm2) was maintained with different grounded plate materials (stainless steel and CFRP) and different lengths of the ionization stage. The collection efficiency of the ESP at high air velocity was enhanced with increases in applied voltages and collection plate lengths. The ESP (16 channels with 100 mm length, 400x400 mm2x540 mm with a 10-mm gap) removed more than 90% of silica and mistparticles with 10 and 12 kV applied to the ESPat the air velocity of 2 m/s and liquid-to-gas ratio of 3.6 L/m3. Decreased performance after 13 hours ofcontinuous operation was recovered to the initial performance level by 5 min of water washing. Moreover during the 1-month operation at the demonstration site, the ESP showed average collection efficiencies of 97% based on particle number and 92% based on total particle mass, which were achieved with a much smaller specific corona power of 0.28 W/m3/hr compared with conventional ESPs.
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Zhang, Jie; Li, Tiezhu; Wang, Tuoyi; Guan, Tianzhu; Yu, Hansong; Li, Zhuolin; Wang, Yongzhi; Wang, Yongjun; Zhang, Tiehua
2018-02-01
The binding of bisphenol A (BPA) and its halogenated derivatives (halogenated BPAs) to mouse peroxisome proliferator-activated receptor α ligand binding domain (mPPARα-LBD) was examined by a combination of in vitro investigation and in silico simulation. Fluorescence polarization (FP) assay showed that halogenated BPAs could bind to mPPARα-LBD* as the affinity ligands. The calculated electrostatic potential (ESP) illustrated the different charge distributions of halogenated BPAs with altered halogenation patterns. As electron-attracting substituents, halogens decrease the positive electrostatic potential and thereby have a significant influence on the electrostatic interactions of halogenated BPAs with mPPARα-LBD*. The docking results elucidated that hydrophobic and hydrogen-bonding interactions may also contribute to stabilize the binding of the halogenated BPAs to their receptor molecule. Comparison of the calculated binding energies with the experimentally determined affinities yielded a good correlation (R 2 =0.6659) that could provide a rational basis for designing environmentally benign chemicals with reduced toxicities. This work can potentially be used for preliminary screening of halogenated BPAs. Copyright © 2017 Elsevier B.V. All rights reserved.
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Devipriya, B; Kumaradhas, P
2013-10-21
A molecular docking and charge density analysis have been carried out to understand the conformational change, charge distribution and electrostatic properties of N-(4-chloro-3-trifluoromethyl-phenyl)-2-ethoxy-6-pentadecyl-benzamide (CTPB) in the active site of p300. The nearest neighbors, shortest intermolecular contacts between CTPB-p300 and the lowest binding energy of CTPB have been analyzed from the docking analysis. Further, a charge density analysis has been carried out for the molecule in gas phase and for the corresponding molecule lifted from the active site of p300. Due to the intermolecular interaction between CTPB and the amino acids of active site, the conformation of the CTPB has been significantly altered (particularly the pentadecyl chain). CTPB forms strong interaction with the amino acid residues Tyr1397 and Trp1436 at the distance 2.12 and 2.72Å, respectively. However, the long pentadecyl alkyl chain of CTPB produces a barrier and reducing the chance of forming hydrogen bonding with p300. The electron density ρbcp(r) of the polar bonds (C-O, C-N, C-F and C-Cl) of CTPB are increased when it present in the active site. The dipole moment of CTPB in the active site is significantly less (5.73D) when compared with the gas phase (8.16D) form. In the gas phase structure, a large region of negative electrostatic potential (ESP) is found at the vicinity of O(2) and CF3 group, which is less around the O(1) atom. Whereas, in the active site, the negative ESP around the CF3 group is decreased and increased at the O(1) and O(2)-atoms. The ESP modifications of CTPB in the active site are mainly attributed to the effect of intermolecular interaction. The gas phase and active site study insights the molecular flexibility and the electrostatic properties of CTPB in the active site. © 2013 Elsevier Ltd. All rights reserved.
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Armendariz, Alfredo; Leith, David; Boundy, Maryanne; Goodman, Randall; Smith, Les; Carlton, Gary
2003-01-01
Aircraft engines emit an aerosol plume during startup in extremely cold weather that can drift into areas occupied by flightline ground crews. This study tested a personal sampler used to assess exposure to particles in the plume under challenging field conditions. Area and personal samples were taken at two U.S. Air Force (USAF) flightlines during the winter months. Small tube-and-wire electrostatic precipitators (ESPs) were mounted on a stationary stand positioned behind the engines to sample the exhaust. Other ESPs were worn by ground crews to sample breathing zone concentrations. In addition, an aerodynamic particle sizer 3320 (APS) was used to determine the size distribution of the particles. Samples collected with the ESP were solvent extracted and analyzed with gas chromatography-mass spectrometry. Results indicated that the plume consisted of up to 75 mg/m(3) of unburned jet fuel particles. The APS showed that nearly the entire particle mass was respirable, because the plumes had mass median diameters less than 2 micro m. These tests demonstrated that the ESP could be used at cold USAF flightlines to perform exposure assessments to the cold start particles.
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Saiyasitpanich, Phirun; Keener, Tim C; Lu, Mingming; Khang, Soon-Jai; Evans, Douglas E
2006-12-15
Long-term exposures to diesel particulate matter (DPM) emissions are linked to increasing adverse human health effects due to the potential association of DPM with carcinogenicity. Current diesel vehicular particulate emission regulations are based solely upon total mass concentration, albeit it is the submicrometer particles that are highly respirable and the most detrimental to human health. In this study, experiments were performed with a tubular single-stage wet electrostatic precipitator (wESP) to evaluate its performance for the removal of number-based DPM emissions. A nonroad diesel generator utilizing a low sulfur diesel fuel (500 ppmw) operating under varying load conditions was used as a stationary DPM emission source. An electrical low-pressure impactor (ELPI) was used to quantify the number concentration distributions of diesel particles in the diluted exhaust gas at each tested condition. The wESP was evaluated with respect to different operational control parameters such as applied voltage, gas residence time, etc., to determine their effect on overall collection efficiency, as well as particle size dependent collection efficiency. The results show that the total DPM number concentrations in the untreated diesel exhaust are in the magnitude of approximately108/cm(3) at all engine loads with the particle diameter modes between 20 and 40 nm. The measured collection efficiency of the wESP operating at 70 kV based on total particle numbers was 86% at 0 kW engine load and the efficiency decreased to 67% at 75 kW due to a decrease in gas residence time and an increase in particle concentrations. At a constant wESP voltage of 70 kV and at 75 kW engine load, the variation of gas residence time within the wESP from approximately 0.1 to approximately 0.4 s led to a substantial increase in the collection efficiency from 67% to 96%. In addition, collection efficiency was found to be directly related to the applied voltage, with increasing collection efficiency measured for increases in applied voltage. The collection efficiency based on particle size had a minimum for sizes between 20 and 50 nm, but at optimal wESP operating conditions it was possible to remove over 90% of all particle sizes. A comparison of measured and calculated collection efficiencies reveals that the measured values are significantly higher than the predicted values based on the well-known Deutsch equation.
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NASA Astrophysics Data System (ADS)
Minezawa, Noriyuki; Kato, Shigeki
2007-02-01
The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.
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Minezawa, Noriyuki; Kato, Shigeki
2007-02-07
The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.
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Jing, He; Wang, Xiaofei; Wang, Wei-Ning; Biswas, Pratim
2015-04-01
Corona discharge based techniques are promising approaches for oxidizing elemental mercury (Hg0) in flue gas from coal combustion. In this study, in-situ soft X-rays were coupled to a DC (direct current) corona-based electrostatic precipitator (ESP). The soft X-rays significantly enhanced Hg0 oxidation, due to generation of electrons from photoionization of gas molecules and the ESP electrodes. This coupling technique worked better in the positive corona discharge mode because more electrons were in the high energy region near the electrode. Detailed mechanisms of Hg0 oxidation are proposed and discussed based on ozone generation measurements and Hg0 oxidation behavior observations in single gas environments (O2, N2, and CO2). The effect of O2 concentration in flue gas, as well as the effects of particles (SiO2, TiO2, and KI) was also evaluated. In addition, the performance of a soft X-rays coupled ESP in Hg0 oxidations was investigated in a lab-scale coal combustion system. With the ESP voltage at +10 kV, soft X-ray enhancement, and KI addition, mercury oxidation was maximized. Mercury is a significant-impact atmospheric pollutant due to its toxicity. Coal-fired power plants are the primary emission sources of anthropogenic releases of mercury; hence, mercury emission control from coal-fired power plant is important. This study provides an alternative mercury control technology for coal-fired power plants. The proposed electrostatic precipitator with in situ soft X-rays has high efficiency on elemental mercury conversion. Effects of flue gas conditions (gas compositions, particles, etc.) on performance of this technology were also evaluated, which provided guidance on the application of the technology for coal-fired power plant mercury control.
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A personal sampler for aircraft engine cold start particles: laboratory development and testing.
Armendariz, Alfredo; Leith, David
2003-01-01
Industrial hygienists in the U.S. Air Force are concerned about exposure of their personnel to jet fuel. One potential source of exposure for flightline ground crews is the plume emitted during the start of aircraft engines in extremely cold weather. The purpose of this study was to investigate a personal sampler, a small tube-and-wire electrostatic precipitator (ESP), for assessing exposure to aircraft engine cold start particles. Tests were performed in the laboratory to characterize the sampler's collection efficiency and to determine the magnitude of adsorption and evaporation artifacts. A low-temperature chamber was developed for the artifact experiments so tests could be performed at temperatures similar to actual field conditions. The ESP collected particles from 0.5 to 20 micro m diameter with greater than 98% efficiency at particle concentrations up to 100 mg/m(3). Adsorption artifacts were less than 5 micro g/m(3) when sampling a high concentration vapor stream. Evaporation artifacts were significantly lower for the ESP than for PVC membrane filters across a range of sampling times and incoming vapor concentrations. These tests indicate that the ESP provides more accurate exposure assessment results than traditional filter-based particle samplers when sampling cold start particles produced by an aircraft engine.
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Dynamics of spherical metallic particles in cylinder electrostatic separators/purifiers.
Lu, Hong-Zhou; Li, Jia; Guo, Jie; Xu, Zhen-Ming
2008-08-15
This paper presents a theoretical analysis of the dynamics of spherical metallic particles in electrostatic separators/purifiers (ESPs). The particle equations of motion are numerically solved in two dimensions using a computational algorithm. The ESPs consist of a pair of conductor cylinder electrodes. The upper cylinder is energized by HVdc, while the lower one is grounded and fixed horizontally on a revolvable axis. Some phenomena and aspects of separation process are explained and depicted including lifting off, impact, "motion collapse" and "sudden bouncing". The results reveal that the several phenomena depend on initial position, radius and density of the particle, curvature of the cylinder electrodes, distance between the electrodes and amplitude of the applied voltage. Optimization of the parameters is presented in order to get better separation/purification processes.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Christoffersen, S.W.; Rouse, G.T.; Krasnopoler, M.J.
1998-07-01
The Dickerson Generating Station evaluated several particulate control options to identify the most cost-effective option. The study's goals were to: eliminate the particulate scrubber and its high maintenance costs, and incorporate flexibility for low-sulfur coal and possible stricter emission limits. Each of the three Dickerson 190 MW units has a small 37-year-old electrostatic precipitator and a wet particulate scrubber. The study evaluated alternatives to replace the scrubber and enhance ESP performance: Existing ESP alternatives--Extend height of existing ESP; Flue gas conditioning. Scrubber stream alternatives--Partial-flow ESP or pulse jet baghouse. Full-flow alternatives--Supplemental ESP; COHPAC baghouse; replacement ESP or baghouse. A technicalmore » and economic prescreening eliminated some of the options. Capital, operating, and life cycle costs were estimated for the remaining options to determine the most cost-effective alternative. This paper will present the technical and economic evaluations done for this study, including performance and costs.« less
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Yu, Zechen; Jang, Myoseon; Sabo-Attwood, Tara; Robinson, Sarah E; Jiang, Huanhuan
2017-08-01
To better characterize biological responses to atmospheric organic aerosols, the efficient delivery of aerosol to in vitro lung cells is necessary. In this study, chamber generated secondary organic aerosol (SOA) entered the commercialized exposure chamber (CULTEX® Radial Flow System Compact) where it interfaced with an electrostatic precipitator (ESP) (CULTEX® Electrical Deposition Device) and then deposited on a particle collection plate. This plate contained human lung cells (BEAS-2B) that were cultured on a membrane insert to produce an air-liquid interface (ALI). To augment in vitro assessment using the ESP exposure device, the particle dose was predicted for various sampling parameters such as particle size, ESP deposition voltage, and sampling flowrate. The dose model was evaluated against the experimental measured mass of collected airborne particles. The high flowrate used in this study increased aerosol dose but failed to achieve cell stability. For example, RNA in the ALI BEAS-2B cells in vitro was stable at 0.15L/minute but decayed at high flowrates. The ESP device and the resulting model were applied to in vitro studies (i.e., viability and IL-8 expression) of toluene SOA using ALI BEAS-2B cells with a flowrate of 0.15L/minute, and no cellular RNA decay occurred. Copyright © 2017. Published by Elsevier Ltd.
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Clack, Herek L
2012-07-03
The behavior of mercury sorbents within electrostatic precipitators (ESPs) is not well-understood, despite a decade or more of full-scale testing. Recent laboratory results suggest that powdered activated carbon exhibits somewhat different collection behavior than fly ash in an ESP and particulate filters located at the outlet of ESPs have shown evidence of powdered activated carbon penetration during full-scale tests of sorbent injection for mercury emissions control. The present analysis considers a range of assumed differential ESP collection efficiencies for powdered activated carbon as compared to fly ash. Estimated emission rates of submicrometer powdered activated carbon are compared to estimated emission rates of particulate carbon on submicrometer fly ash, each corresponding to its respective collection efficiency. To the extent that any emitted powdered activated carbon exhibits size and optical characteristics similar to black carbon, such emissions could effectively constitute an increase in black carbon emissions from coal-based stationary power generation. The results reveal that even for the low injection rates associated with chemically impregnated carbons, submicrometer particulate carbon emissions can easily double if the submicrometer fraction of the native fly ash has a low carbon content. Increasing sorbent injection rates, larger collection efficiency differentials as compared to fly ash, and decreasing sorbent particle size all lead to increases in the estimated submicrometer particulate carbon emissions.
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NASA Technical Reports Server (NTRS)
Clements, J. Sidney; Thompson, Samuel M.; Cox, Nathan D.; Johansen, Michael R.; Williams, Blakeley S.; Hogue, Michael D.; Lowder, M. Loraine; Calle, Carlos I.
2011-01-01
Manned exploration missions to Mars will need dependable in situ resource utilization (ISRU) for the production of oxygen and other commodities. One of these resources is the Martian atmosphere itself, which is composed of carbon dioxide (95.3%), nitrogen (2.7%), argon (1.6%), oxygen (0.13%), carbon monoxide (0.07%), and water vapor (0.03%), as well as other trace gases. However, the Martian atmosphere also contains relatively large amounts of dust, uploaded by frequent dust devils and high Winds. To make this gas usable for oxygen extraction in specialized chambers requires the removal of most of the dust. An electrostatic precipitator (ESP) system is an obvious choice. But with an atmospheric pressure just one-hundredth of Earth's, electrical breakdown at low voltages makes the implementation of the electrostatic precipitator technology very challenging. Ion mobility, drag forces, dust particle charging, and migration velocity are also affected because the low gas pressure results in molecular mean free paths that are approximately one hundred times longer than those at Earth .atmospheric pressure. We report here on our efforts to develop this technology at the Kennedy Space Center, using gases with approximately the same composition as the Martian atmosphere in a vacuum chamber at 9 mbars, the atmospheric pressure on Mars. We also present I-V curves and large particle charging data for various versions of wire-cylinder and rod-cylinder geometry ESPs. Preliminary results suggest that use of an ESP for dust collection on Mars may be feasible, but further testing with Martian dust simulant is required.
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LABORATORY ANALYSES OF CORONA DISCHARGES
The paper discusses an experimental research program to characterize corona generation from different electrode geometries in a range of conditions comparable to those found in electrostatic precipitators (ESPs). A wire-parallel plate device and a wire-cylinder device were used t...
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LABORATORY ANALYSIS OF BACK-CORONA DISCHARGE
The paper discusses an experimental research program to characterize back-corona generation and behavior in a range of environments and geometries common to electrostatic precipitators (ESPs). A wire-parallel plate device was used to monitor the intensity and distribution of back...
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MODELING PARTICULATE CHARGING IN ESPS
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...
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IMPROVED TEST METHODS FOR ELECTRONIC AIR CLEANERS
The objective of this project was to develop a fractional filtration efficiency test protocol for residential electrostatic precipitators (ESPs) that avoids the limitations of the ASHRAE 52.2 method. Specifically, the objectives were to a) determine the change in efficiency that ...
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Code of Federal Regulations, 2012 CFR
2012-07-01
.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...
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Code of Federal Regulations, 2013 CFR
2013-07-01
.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...
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Code of Federal Regulations, 2014 CFR
2014-07-01
.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...
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Code of Federal Regulations, 2011 CFR
2011-07-01
.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...
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Code of Federal Regulations, 2010 CFR
2010-07-01
.... Electrostatic precipitator (ESP) means an air pollution control device in which solid or liquid particulates in... suface. High velocity air filter (HVAF) means an air pollution control filtration device for the removal... Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) STANDARDS OF...
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Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials.
Sun, Shuyang; Lu, Ming
2018-06-23
Multi-tetrazole derivatives with conjugated structures were designed and investigated in this study. Using quantum chemistry methods, the crystal structures, electrostatic potentials (ESPs), multicenter bond orders, HOMO-LUMO energy gaps, and detonation properties of the derivatives were calculated. As expected, these molecules with conjugated structures showed low energies of their crystal structures, molecular layering in their crystals, high average ESPs, high multicenter bond order values, and enhanced detonation properties. The derivative 1,2-di(1H-tetrazol-5-yl)diazene (N2) was predicted to have the best density (1.87 g/cm 3 ), detonation velocity (9006 m/s), and detonation pressure (36.8 GPa) of the designed molecules, while its total crystal energy was low, suggesting that it is relatively stable. Its sensitivity was also low, as the molecular stacking that occurs in its crystal allows external forces to be dissipated into movements of crystal layers. Finally, its multicenter bond order was high, indicating a highly conjugated structure.
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FUNDAMENTAL PROCESSES INVOLVED IN SO2 CAPTURE BY CALCIUM-BASED ADSORBENTS
The paper discusses the fundamental processes in sulfur dioxide (SO2) capture by calcium-based adsorbents for upper furnace, duct, and electrostatic precipitator (ESP) reaction sites. It examines the reactions in light of controlling mechanisms, effect of sorbent physical propert...
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EFFECTS OF TURBULENCE AND ELECTROHYDRODYAMICS ON THE PERFORMANCE OF ELECTROSTATIC PRECIPITATORS
Numerical simulations of the turbulent diffusion equation coupled with the electrohydrodynamics (EHD) are carried out for the plate-plate and wire-plate ESPs. The local particle concentration profiles and fractional collection efficiencies have been evaluated as a function of thr...
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NASA Astrophysics Data System (ADS)
Arjunan, V.; Saravanan, I.; Marchewka, Mariusz K.; Mohan, S.
Experimental FTIR and FT-Raman spectroscopic analysis of 2-chloro-4-methyl-3-nitropyridine (2C4M3NP) and 2-chloro-6-methylpyridine (2C6MP) have been performed. A detailed quantum chemical calculations have been carried out using B3LYP and B3PW91 methods with 6-311++G** and cc-pVTZ basis sets. Conformation analysis was carried for 2C4M3NP and 2C6MP. The temperature dependence of thermodynamic properties has been analysed. The atomic charges, electronic exchange interaction and charge delocalisation of the molecule have been performed by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach.
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The paper reports measurements of charge values on individual particles exiting three different laboratory electrostatic precipitators (ESPs) in an experimental apparatus containing a Millikan cell. Dioctylphthalate (DOP) droplets and fly ash particles were measured at temperatur...
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Huang, Hann-Sheng; Gorski, Anthony J.
1999-01-01
An apparatus and process that utilize a low temperature nonequilibrium plasma reactor, for improving the particulate removal efficiency of an electrostatic precipitator (ESP) are disclosed. A portion of the flue gas, that contains a low level of SO.sub.2 O.sub.2 H.sub.2 O, and particulate matter, is passed through a low temperature plasma reactor, which defines a plasma volume, thereby oxidizing a portion of the SO.sub.2 present in the flue gas into SO.sub.3. An SO.sub.2 rich flue gas is thereby generated. The SO.sub.3 rich flue gas is then returned to the primary flow of the flue gas in the exhaust treatment system prior to the ESP. This allows the SO.sub.3 to react with water to form H.sub.2 SO.sub.4 that is in turn is absorbed by fly ash in the gas stream in order to improve the removal efficiency of the EPS.
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We compared various in vitro exposure systems for their ability to expose cells to particles and gases. The systems tested use different mechanisms to deliver multi-pollutants to the cells: diffusion, sedimentation, thermophoresis (THP) and electrostatic precipitation (ESP). Vari...
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HPAM: Hirshfeld Partitioned Atomic Multipoles
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
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Mercury capture within coal-fired power plant electrostatic precipitators: model evaluation.
Clack, Herek L
2009-03-01
Efforts to reduce anthropogenic mercury emissions worldwide have recently focused on a variety of sources, including mercury emitted during coal combustion. Toward that end, much research has been ongoing seeking to develop new processes for reducing coal combustion mercury emissions. Among air pollution control processes that can be applied to coal-fired boilers, electrostatic precipitators (ESPs) are by far the most common, both on a global scale and among the principal countries of India, China, and the U.S. that burn coal for electric power generation. A previously reported theoretical model of in-flight mercury capture within ESPs is herein evaluated against data from a number of full-scale tests of activated carbon injection for mercury emissions control. By using the established particle size distribution of the activated carbon and actual or estimated values of its equilibrium mercury adsorption capacity, the incremental reduction in mercury concentration across each ESP can be predicted and compared to experimental results. Because the model does not incorporate kinetics associated with gas-phase mercury transformation or surface adsorption, the model predictions representthe mass-transfer-limited performance. Comparing field data to model results reveals many facilities performing at or near the predicted mass-transfer-limited maximum, particularly at low rates of sorbent injection. Where agreement is poor between field data and model predictions, additional chemical or physical phenomena may be responsible for reducing mercury removal efficiencies.
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Mercury in coals and fly ashes from Republika and Bobov dol thermoelectric power plants
Kostova, I.; Vassileva, C.; Hower, J.; Mastalerz, Maria; Vassilev, S.; Nikolova, N.
2011-01-01
Feed coal and y ash samples were collected at Republika and Bobov Dol thermoelectric power plants (TPPs). The y ashes (FAs) were collected fromthree rows of the hot-side electrostatic precipitators (ESPs) array. Each sam- ple was wet-screened at 100, 200, 325 and 500 mesh. The coals and y ashes were characterized with regard to their petrological and chemical composition (including mercury content) and to their surface area properties. The calculated enrichment factor (EF) shows that the Hg concentrations in the bulk coal samples from Republika and Bobov Dol TPPs are 2.19 and 1.41, respectively. In some coal size fractions the EF can be up to 4 times higher than the Clarke value. The calculated EF for fly ashes shows that the Hg concentrations in the bulk samples studied are lower (between 0.03 and 0.32) than the Clarke value. The most enriched in Hg are the fly ashes from the 3rd ESP row of Republika TPP. The Hg distribution in bulk FAs taken from dierent rows of the electrostatic precipitators of both TPPs studied shows well established tendency of gradual increase in the Hg content from the 1st to the 2nd and 3rd ESP rows. The correlation between Hg content and surface area, mesopore and micropore volume of y ashes was also done in the present investigation.
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INITIAL TEST RESULTS OF THE LIMESTONE INJECTION MULTISTAGE BURNER (LIMB) DEMONSTRATION PROJECT
The paper discusses SO2 removal efficiency and low-NOx burner performance obtained during short term tests, as well as the impact of LIMB ash on electrostatic precipitator (ESP) performance at Ohio Edison's Edgewater Station. Project goals are to demonstrate 50% or more SO2 remov...
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The report gives results of parametric test to evaluate the injection powdered activated carbon to control volatile pollutants in municipal waste combustor (MWC) flue gas. he tests were conducted at a spray dryer absorber/electrostatic precipitator (SD/ESP)-equipped MWC in Camden...
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Lin, Guangxing; Penner, Joyce E; Clack, Herek L
2014-09-02
Injection of powdered activated carbon (PAC) adsorbents into the flue gas of coal fired power plants with electrostatic precipitators (ESPs) is the most mature technology to control mercury emissions for coal combustion. However, the PAC itself can penetrate ESPs to emit into the atmosphere. These emitted PACs have similar size and optical properties to submicron black carbon (BC) and thus could increase BC radiative forcing unintentionally. The present paper estimates, for the first time, the potential emission of PAC together with their climate forcing. The global average maximum potential emissions of PAC is 98.4 Gg/yr for the year 2030, arising from the assumed adoption of the maximum potential PAC injection technology, the minimum collection efficiency, and the maximum PAC injection rate. These emissions cause a global warming of 2.10 mW m(-2) at the top of atmosphere and a cooling of -2.96 mW m(-2) at the surface. This warming represents about 2% of the warming that is caused by BC from direct fossil fuel burning and 0.86% of the warming associated with CO2 emissions from coal burning in power plants. Its warming is 8 times more efficient than the emitted CO2 as measured by the 20-year-integrated radiative forcing per unit of carbon input (the 20-year Global Warming Potential).
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Vanquelef, Enguerran; Simon, Sabrina; Marquant, Gaelle; Garcia, Elodie; Klimerak, Geoffroy; Delepine, Jean Charles; Cieplak, Piotr; Dupradeau, François-Yves
2011-07-01
R.E.D. Server is a unique, open web service, designed to derive non-polarizable RESP and ESP charges and to build force field libraries for new molecules/molecular fragments. It provides to computational biologists the means to derive rigorously molecular electrostatic potential-based charges embedded in force field libraries that are ready to be used in force field development, charge validation and molecular dynamics simulations. R.E.D. Server interfaces quantum mechanics programs, the RESP program and the latest version of the R.E.D. tools. A two step approach has been developed. The first one consists of preparing P2N file(s) to rigorously define key elements such as atom names, topology and chemical equivalencing needed when building a force field library. Then, P2N files are used to derive RESP or ESP charges embedded in force field libraries in the Tripos mol2 format. In complex cases an entire set of force field libraries or force field topology database is generated. Other features developed in R.E.D. Server include help services, a demonstration, tutorials, frequently asked questions, Jmol-based tools useful to construct PDB input files and parse R.E.D. Server outputs as well as a graphical queuing system allowing any user to check the status of R.E.D. Server jobs.
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Application of ESP for gas cleaning in cement industry--with reference to India.
Bapat, J D
2001-02-16
Electrostatic precipitators (ESP) are used for gas cleaning in almost every section of cement manufacture. Application of ESP is studied, keeping in view Indian conditions. The characterisation of dust emissions has been done for different units, such as rotary kiln and raw mill, alkali by-pass, clinker cooler, cement and coal mill, in terms of exit gas quantity, temperature, dew point, dust content and particle size. It is seen that all these characteristics have a wide range of variance. The ESP system must effectively deal with these variations. The fundamental analytical expression governing the performance of ESP, i.e. the Deutsch equation, and that for particle migration velocity, were analysed to predict the effect of major operating parameters, namely particle size, temperature and applied voltage. Whereas the migration velocity (and the efficiency) varies directly with the particle size, it is proportional to the square and square root of applied voltage and absolute temperature of the gas, respectively. The increase in efficiency due to temperature is not seen in dc based ESP, perhaps due to more pronounced negative effect on the applied voltage due to the increase in dust resistivity at higher temperatures. The effect of gas and dust characteristics on the collection efficiency of ESP, as seen in the industrial practice, is summarised. Some main process and design improvements effectively dealing with the problem of gas and dust characteristics have been discussed. These are gas conditioning, pulse energization, ESP-fabric filter (FF) combination, improved horizontal flow as well as open top ESP.Generally, gas conditioning entails higher operating and maintenance costs. Pulse energization allows the use of hot gas, besides reducing the dust emission and power consumption. The improved horizontal flow ESP has been successfully used in coal dust cleaning. The open top or vertical flow ESP has a limitation on collection efficiency as it provides for only one electric field.
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Thermal behaviour of ESP ash from municipal solid waste incinerators.
Yang, Y; Xiao, Y; Wilson, N; Voncken, J H L
2009-07-15
Stricter environmental regulations demand safer treatment and disposal of incinerator fly ashes. So far no sound technology or a process is available for a sustainable and ecological treatment of the waste incineration ashes, and only partial treatment is practised for temporary and short-term solutions. New processes and technology need to be developed for comprehensive utilization and detoxification of the municipal solid waste (MSW) incinerator residues. To explore the efficiency of thermal stabilisation and controlled vitrification, the thermal behaviour of electrostatic precipitator (ESP) ash was investigated under controlled conditions. The reaction stages are identified with the initial moisture removal, volatilization, melting and slag formation. At the temperature higher than 1100 degrees C, the ESP ashes have a quicker weight loss, and the total weight loss reaches up to 52%, higher than the boiler ash. At 1400 degrees C a salt layer and a homogeneous glassy slag were formed. The effect of thermal treatment on the leaching characteristics of various elements in the ESP ash was evaluated with the availability-leaching test. The leaching values of the vitrified slag are significantly lowered than that of the original ash.
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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.
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Toward a more complete understanding of noncovalent interactions involving aromatic rings.
Wheeler, Steven E; Bloom, Jacob W G
2014-08-14
Noncovalent interactions involving aromatic rings, which include π-stacking interactions, anion-π interactions, and XH-π interactions, among others, are ubiquitous in chemical and biochemical systems. Despite dramatic advances in our understanding of these interactions over the past decade, many aspects of these noncovalent interactions have only recently been uncovered, with many questions remaining. We summarize our computational studies aimed at understanding the impact of substituents and heteroatoms on these noncovalent interactions. In particular, we discuss our local, direct interaction model of substituent effects in π-stacking interactions. In this model, substituent effects are dominated by electrostatic interactions of the local dipoles associated with the substituents and the electric field of the other ring. The implications of the local nature of substituent effects on π-stacking interactions in larger systems are discussed, with examples given for complexes with carbon nanotubes and a small graphene model, as well as model stacked discotic systems. We also discuss related issues involving the interpretation of electrostatic potential (ESP) maps. Although ESP maps are widely used in discussions of noncovalent interactions, they are often misinterpreted. Next, we provide an alternative explanation for the origin of anion-π interactions involving substituted benzenes and N-heterocycles, and show that these interactions are well-described by simple models based solely on charge-dipole interactions. Finally, we summarize our recent work on the physical nature of substituent effects in XH-π interactions. Together, these results paint a more complete picture of noncovalent interactions involving aromatic rings and provide a firm conceptual foundation for the rational exploitation of these interactions in a myriad of chemical contexts.
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Advances in visual representation of molecular potentials.
Du, Qi-Shi; Huang, Ri-Bo; Chou, Kuo-Chen
2010-06-01
The recent advances in visual representations of molecular properties in 3D space are summarized, and their applications in molecular modeling study and rational drug design are introduced. The visual representation methods provide us with detailed insights into protein-ligand interactions, and hence can play a major role in elucidating the structure or reactivity of a biomolecular system. Three newly developed computation and visualization methods for studying the physical and chemical properties of molecules are introduced, including their electrostatic potential, lipophilicity potential and excess chemical potential. The newest application examples of visual representations in structure-based rational drug are presented. The 3D electrostatic potentials, calculated using the empirical method (EM-ESP), in which the classical Coulomb equation and traditional atomic partial changes are discarded, are highly consistent with the results by the higher level quantum chemical method. The 3D lipophilicity potentials, computed by the heuristic molecular lipophilicity potential method based on the principles of quantum mechanics and statistical mechanics, are more accurate and reliable than those by using the traditional empirical methods. The 3D excess chemical potentials, derived by the reference interaction site model-hypernetted chain theory, provide a new tool for computational chemistry and molecular modeling. For structure-based drug design, the visual representations of molecular properties will play a significant role in practical applications. It is anticipated that the new advances in computational chemistry will stimulate the development of molecular modeling methods, further enriching the visual representation techniques for rational drug design, as well as other relevant fields in life science.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Maziarz, M.; Gallo, F.
1995-12-31
B.L. England Generating Station (BLE) is located in Beesleys Point, NJ. Beesleys Point is on Great Egg Bay, which is 20 minutes south of Atlantic City and one hour east of Philadelphia. BLE has three generating units: No. 1 is a 120 Megawatt (MW) B&W cyclone boiler; No. 2 is a 160 MW B&W cyclone boiler; & No. 3 is a tangential fired Combustion Engineering boiler. Units 1 & 2 burn medium sulfur eastern bituminous coal. Unit 3 burns No. 6 oil. Units 1&2 are equipped with precipitators (ESPs). The two ESPs were manufactured by Environmental Elements Corp. (EEC) andmore » were placed in service in 1980. Units are dual chamber with each having four mechanical fields and eight electrical fields. Each field has two Transformer/Rectifier (T/R) sets for a total of sixteen per ESP. The ESPs are rigid frame design (Rigitrode by EEC) with hammer & anvil rapping. Ash reinjection systems permit direct or cross reinjection of fly ash. Both ESPs have perforated plates for inlet & outlet gas flow distribution. There are three inlet plates and one outlet plate. The first inlet plates and the outlets are cleaned via electric reciprocating vibrators. There was no means of cleaning the remaining plates provided.« less
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Yoshinaga, Sosuke; Sato, Toru; Hirakane, Makoto; Esaki, Kaori; Hamaguchi, Takashi; Haga-Yamanaka, Sachiko; Tsunoda, Mai; Kimoto, Hiroko; Shimada, Ichio; Touhara, Kazushige; Terasawa, Hiroaki
2013-05-31
Exocrine gland-secreting peptide 1 (ESP1) is a sex pheromone that is released in male mouse tear fluids and enhances female sexual receptive behavior. ESP1 is selectively recognized by a specific class C G-protein-coupled receptor (GPCR), V2Rp5, among the hundreds of receptors expressed in vomeronasal sensory neurons (VSNs). The specific sensing mechanism of the mammalian peptide pheromone by the class C GPCR remains to be elucidated. Here we identified the minimal functional region needed to retain VSN-stimulating activity in ESP1 and determined its three-dimensional structure, which adopts a helical fold stabilized by an intramolecular disulfide bridge with extensive charged patches. We then identified the amino acids involved in the activation of VSNs by a structure-based mutational analysis, revealing that the highly charged surface is crucial for the ESP1 activity. We also demonstrated that ESP1 specifically bound to an extracellular region of V2Rp5 by an in vitro pulldown assay. Based on homology modeling of V2Rp5 using the structure of the metabotropic glutamate receptor, we constructed a docking model of the ESP1-V2Rp5 complex in which the binding interface exhibited good electrostatic complementarity. These experimental results, supported by the molecular docking simulations, reveal that charge-charge interactions determine the specificity of ESP1 binding to V2Rp5 in the large extracellular region characteristic of class C GPCRs. The present study provides insights into the structural basis for the narrowly tuned sensing of mammalian peptide pheromones by class C GPCRs.
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Control of diesel gaseous and particulate emissions with a tube-type wet electrostatic precipitator.
Saiyasitpanich, Phirun; Keener, Tim C; Lu, Mingming; Liang, Fuyan; Khang, Soon-Jai
2008-10-01
In this study, experiments were performed with a bench-scale tube-type wet electrostatic precipitator (wESPs) to investigate its effectiveness for the removal of mass- and number-based diesel particulate matter (DPM), hydrocarbons (HCs), carbon monoxide (CO), and oxides of nitrogen (NOx) from diesel exhaust emissions. The concentration of ozone (O3) present in the exhaust that underwent a nonthermal plasma treatment process inside the wESP was also measured. A nonroad diesel generator operating at varying load conditions was used as a stationary diesel emission source. The DPM mass analysis was conducted by means of isokinetic sampling and the DPM mass concentration was determined by a gravimetric method. An electrical low-pressure impactor (ELPI) was used to quantify the DPM number concentration. The HC compounds, n-alkanes, and polycyclic aromatic hydrocarbons (PAHs) were collected on a moisture-free quartz filter together with a PUF/XAD/PUF cartridge and extracted in dichloromethane with sonication. Gas chromatography (GC)/mass spectroscopy (MS) was used to determine HC concentrations in the extracted solution. A calibrated gas combustion analyzer (Testo 350) and an O3 analyzer were used for quantifying the inlet and outlet concentrations of CO and NOx (nitric oxide [NO] + nitrogen dioxide [NO2]), and O3 in the diesel exhaust stream. The wESP was capable of removing approximately 67-86% of mass- and number-based DPM at a 100% exhaust volumetric flow rate generated from 0- to 75-kW engine loads. At 75-kW engine load, increasing gas residence time from approximately 0.1 to 0.4 sec led to a significant increase of DPM removal efficiency from approximately 67 to more than 90%. The removal of n-alkanes, 16 PAHs, and CO in the wESP ranged from 31 to 57% and 5 to 38%, respectively. The use of the wESP did not significantly affect NOx concentration in diesel exhaust. The O3 concentration in diesel exhaust was measured to be less than 1 ppm. The main mechanisms responsible for the removal of these pollutants from diesel exhaust are discussed.
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Atomic Forces for Geometry-Dependent Point Multipole and Gaussian Multipole Models
Elking, Dennis M.; Perera, Lalith; Duke, Robert; Darden, Thomas; Pedersen, Lee G.
2010-01-01
In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise due to 1) the transfer of torque between neighboring atoms, and 2) the dependence of multipole moment on internal geometry (bond lengths, bond angles, etc.) for geometry-dependent multipole models. In the current study, atomic force expressions for geometry-dependent multipoles are presented for use in simulations of flexible molecules. The atomic forces are derived by first proposing a new general expression for Wigner function derivatives ∂Dlm′m/∂Ω. The force equations can be applied to electrostatic models based on atomic point multipoles or Gaussian multipole charge density. Hydrogen bonded dimers are used to test the inter-molecular electrostatic energies and atomic forces calculated by geometry-dependent multipoles fit to the ab initio electrostatic potential (ESP). The electrostatic energies and forces are compared to their reference ab initio values. It is shown that both static and geometry-dependent multipole models are able to reproduce total molecular forces and torques with respect to ab initio, while geometry-dependent multipoles are needed to reproduce ab initio atomic forces. The expressions for atomic force can be used in simulations of flexible molecules with atomic multipoles. In addition, the results presented in this work should lead to further development of next generation force fields composed of geometry-dependent multipole models. PMID:20839297
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The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building.
Dupradeau, François-Yves; Pigache, Adrien; Zaffran, Thomas; Savineau, Corentin; Lelong, Rodolphe; Grivel, Nicolas; Lelong, Dimitri; Rosanski, Wilfried; Cieplak, Piotr
2010-07-28
Deriving atomic charges and building a force field library for a new molecule are key steps when developing a force field required for conducting structural and energy-based analysis using molecular mechanics. Derivation of popular RESP charges for a set of residues is a complex and error prone procedure because it depends on numerous input parameters. To overcome these problems, the R.E.D. Tools (RESP and ESP charge Derive, ) have been developed to perform charge derivation in an automatic and straightforward way. The R.E.D. program handles chemical elements up to bromine in the periodic table. It interfaces different quantum mechanical programs employed for geometry optimization and computing molecular electrostatic potential(s), and performs charge fitting using the RESP program. By defining tight optimization criteria and by controlling the molecular orientation of each optimized geometry, charge values are reproduced at any computer platform with an accuracy of 0.0001 e. The charges can be fitted using multiple conformations, making them suitable for molecular dynamics simulations. R.E.D. allows also for defining charge constraints during multiple molecule charge fitting, which are used to derive charges for molecular fragments. Finally, R.E.D. incorporates charges into a force field library, readily usable in molecular dynamics computer packages. For complex cases, such as a set of homologous molecules belonging to a common family, an entire force field topology database is generated. Currently, the atomic charges and force field libraries have been developed for more than fifty model systems and stored in the RESP ESP charge DDataBase. Selected results related to non-polarizable charge models are presented and discussed.
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Cyclone as a precleaner to ESP--a need for Indian coal based thermal power plants.
George, K V; Manjunath, S; Rao, C V Chalapati; Bopche, A M
2003-11-01
Almost all coal based thermal power plants (CTPP) in India use electrostatic precipitator (ESP) for reduction of particulate matter (PM) in flue gas generated due to the combustion of Indian coal. This coal is characterized by high ash content, low calorific value and low sulfur content resulting in the generation of a very large amount of highly electrically-resistive fly-ash; thereby requiring a very large size ESP to minimize the fly-ash emissions. However, the flue-gas particle size distribution analysis showed that 60% of the particles are above 15 microm size, which can be conveniently removed using a low-cost inertial separator such as a cyclone separator. It is proposed that a cyclone be used, as a pre-cleaner to ESP so that the large size fraction of fly-ash can be removed in the pre-cleaning and the remaining flue-gas entering the ESP will then contain only small size particles with low dust loading, thereby requiring a small ESP, and improving overall efficiency of dust removal. A low efficiency (65%), high throughput cyclone is considered for pre-cleaning flue gas and the ESP is designed for removal of the remaining 35% fly-ash from the flue gas. It is observed that with 100% dust load, the ESP requires six fields per pass, whereas with cyclone as a pre-cleaner, it requires only five fields per pass. Introducing cyclone into the flue gas path results in additional head loss, which needs to be overcome by providing additional power to induced draft (ID) fan. The permissible head loss due to the cyclone is estimated by comparing the power requirement in the bag filter control unit and cyclone-ESP combined unit. It is estimated that a head loss of 10 cm of water can be permitted across the cyclone so as to design the same for 65% efficiency.
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Development of super-clean diesel engine and combustor using nonthermal plasma hybrid aftertreatment
NASA Astrophysics Data System (ADS)
Okubo, Masaaki
2015-10-01
One of important and successful environmental applications of atmospheric-pressure corona discharge or plasma is electrostatic precipitator (ESP), which have been widely used for coal- or oil-fired boilers in electric power plants and particulate matter control emitted from industries such as glass melting furnace system, etc. In the ESPs, steady high voltage is usually applied to a pair of electrodes (at least, one of these has sharp edge). Unsteady pulsed high voltage is often applied for the collection of high-resistivity particulate matter (PM) to avoid reverse corona phenomena which reduce the collection efficiency of the ESPs. It was found that unsteady high voltage can treat hazardous gaseous components (NOx, SOx, hydrocarbon, and CO, etc.) in the exhaust gas, and researches were shifted from PM removal to hazardous gases aftertreatment with unsteady corona discharge induced plasmas. In the paper, recent results on diesel engine and industrial boiler emission controls are mainly reviewed among these our research topics.
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Comparion of Mercury Emissions Between Circulating Fluidized Bed Boiler and Pulverized Coal Boiler
NASA Astrophysics Data System (ADS)
Wang, Y. J.; Duan, Y. F.; Zhao, C. S.
Mercury emissions between a circulating fluidized bed (CFB) utility boiler and two pulverized coal (PC) boilers equipped with electrostatic precipitators (ESP) were in situ measured and compared. The standard Ontario Hydro Method (OHM) was used to sample the flue gas before and after the ESP. Various mercury speciations such as Hg0, Hg2+ and Hgp in flue gas and total mercury in fly ashes were analyzed. The results showed that the mercury removal rate of the CFB boiler is nearly 100%; the mercury emission in stack is only 0.028 g/h. However, the mercury removal rates of the two PC boilers are 27.56% and 33.59% respectively, the mercury emissions in stack are 0.80 and 51.78 g/h respectively. It concluded that components of the ESP fly ashes especially their unburnt carbons have remarkable influence on mercury capture. Pore configurations of fine fly ash particles have non-ignored impacts on mercury emissions.
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The proceedings document the Third U.S./U.S.S.R. Symposium on Particulate Control, September 10-12, 1979, in Suzdal, U.S.S.R. Papers covered such topics as: predicting back-corona formation and fly ash resistivity, improved electrostatic precipitator (ESP) mathematical modeling, ...
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NASA Astrophysics Data System (ADS)
Rai, P.; Gautam, N.; Chandra, H.
2018-06-01
This work deals with the analysis and modification of operational parameters for meeting the emission standards, set by Central Pollution Control Board (CPCB)/State Pollution Control Board (SPCB) from time to time of electrostatic precipitator (ESP). The analysis is carried out by using standard chemical analysis supplemented by the relevant data collected from Korba East Phase (Ph)-III thermal power plant, under Chhattisgarh State Electricity Board (CSEB) operating at Korba, Chhattisgarh. Chemical analysis is used to predict the emission level for different parameters of ESP. The results reveal that for a constant outlet PM concentration and fly ash percentage, the total collection area decreases with the increase in migration velocity. For constant migration velocity and outlet PM concentration, the total collection area increases with the increase in the fly ash percent. For constant migration velocity and outlet e PM concentration, the total collection area increases with the ash content in the coal. i.e. from minimum ash to maximum ash. As far as the efficiency is concerned, it increases with the fly ash percent, ash content and the inlet dust concentration but decreases with the outlet PM concentration at constant migration velocity, fly ash and ash content.
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NASA Astrophysics Data System (ADS)
Rai, P.; Gautam, N.; Chandra, H.
2018-02-01
This work deals with the analysis and modification of operational parameters for meeting the emission standards, set by Central Pollution Control Board (CPCB)/State Pollution Control Board (SPCB) from time to time of electrostatic precipitator (ESP). The analysis is carried out by using standard chemical analysis supplemented by the relevant data collected from Korba East Phase (Ph)-III thermal power plant, under Chhattisgarh State Electricity Board (CSEB) operating at Korba, Chhattisgarh. Chemical analysis is used to predict the emission level for different parameters of ESP. The results reveal that for a constant outlet PM concentration and fly ash percentage, the total collection area decreases with the increase in migration velocity. For constant migration velocity and outlet PM concentration, the total collection area increases with the increase in the fly ash percent. For constant migration velocity and outlet e PM concentration, the total collection area increases with the ash content in the coal. i.e. from minimum ash to maximum ash. As far as the efficiency is concerned, it increases with the fly ash percent, ash content and the inlet dust concentration but decreases with the outlet PM concentration at constant migration velocity, fly ash and ash content.
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Predictive Model for Jet Engine Test Cell Opacity
1981-09-30
precipitators or venturi scrubbers to treat the exhaust emissions. These predictions indicate that control devices larger than the test cells would have...made to see under what conditions electrostatic precipitators or venturi scrubbers might satisfy opacity regu- lations. 3 SECTION I I SMOKE NUMBER j...high energy venturi scrubber . As with the ESP model, this also required an empirical factor (f) to make the model agree approximately with actual data
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Five years of full-scale utility demonstration of pulsed energization of electric precipitators
DOE Office of Scientific and Technical Information (OSTI.GOV)
Schultz, S.A.; Jacobus, P.L.; Casey, P.J.
1996-11-01
In a conventional electrostatic precipitator (ESP) the applied dc voltage fulfills three functions: (1) generation of negative ions, (2) charging of particles, and (3) transport of the charged particles to the collecting plates. In the case of high resistivity fly-ash (often associated with the burning of low sulfur coal) the dc voltage is limited by repeated electrical discharges and in extreme cases by back-corona. Lowering the applied dc voltage reduces sparking and back-corona, but also reduces the field on the discharge wires and leads to poorly distributed ion generation as well as reduced charging and particle transport forces. Pulsed energization,more » which consists of superimposing high voltage pulses of short duration onto the existing base dc voltage, offers an attractive way to improve the collection efficiency of ESPs suffering from poor energization. The superimposed pulses become responsible for uniform ion generation while the underlying dc field continues to fulfill the function of particle charging and transport. This paper describes the five-year test of the ESP at Madison Gas and Electric`s Blount Station.« less
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Flue gas conditioning for improved particle collection in electrostatic precipitators
DOE Office of Scientific and Technical Information (OSTI.GOV)
Durham, M.D.
1992-04-27
The purpose of this research program is to identify and evaluate a variety of additives capable of increasing particle cohesion which could be used for improving collection efficiency in an ESP. A three-phase screening process will be used to provide the, evaluation of many additives in a logical and cost-effective manner. The three step approach involves the following experimental setups: 1. Provide a preliminary screening in the laboratory by measuring the effects of various conditioning agents on reentrainment of flyash particles in an electric field operating at simulated flue gas conditions. 2. Evaluate the successful additives using a 100 acfmmore » bench-scale ESP operating on actual flue gas. 3. Obtain the data required for scaling up the technology by testing the two or three most promising conditioning agents at the pilot scale.« less
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Microenvironmental air quality impact of a commercial-scale biomass heating system.
Tong, Zheming; Yang, Bo; Hopke, Philip K; Zhang, K Max
2017-01-01
Initiatives to displace petroleum and climate change mitigation have driven a recent increase in space heating with biomass combustion. However, there is ample evidence that biomass combustion emits significant quantities of health damaging pollutants. We investigated the near-source micro-environmental air quality impact of a biomass-fueled combined heat and power system equipped with an electrostatic precipitator (ESP) in Syracuse, NY. Two rooftop sampling stations with PM 2.5 and CO 2 analyzers were established in such that one could capture the plume while the other one served as the background for comparison depending on the wind direction. Four sonic anemometers were deployed around the stack to quantify spatially and temporally resolved local wind patterns. Fuel-based emission factors were derived based on near-source measurement. The Comprehensive Turbulent Aerosol Dynamics and Gas Chemistry (CTAG) model was then applied to simulate the spatial variations of primary PM 2.5 without ESP. Our analysis shows that the absence of ESP could lead to an almost 7 times increase in near-source primary PM 2.5 concentrations with a maximum concentration above 100 μg m -3 at the building rooftop. The above-ground "hotspots" would pose potential health risks to building occupants since particles could penetrate indoors via infiltration, natural ventilation, and fresh air intakes on the rooftop of multiple buildings. Our results demonstrated the importance of emission control for biomass combustion systems in urban area, and the need to take above-ground pollutant "hotspots" into account when permitting distributed generation. The effects of ambient wind speed and stack temperature, the suitability of airport meteorological data on micro-environmental air quality were explored, and the implications on mitigating near-source air pollution were discussed. Copyright © 2016 Elsevier Ltd. All rights reserved.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
James C. Hower; Uschi M. Graham; Alan Dozier
2008-11-15
A combination of high-resolution transmission electron microscopy, scanning transmission electron microscopy, and electron energy-loss spectroscopy (HRTEM-STEM-EELS) was used to study fly ashes produced from the combustion of an eastern Kentucky coal at a southeastern-Kentucky wall-fired pulverized coal utility boiler retrofitted for low-NOx combustion. Fly ash was collected from individual hoppers in each row of the electrostatic precipitators (ESP) pollution-control system, with multiple hoppers sampled within each of the three rows. Temperatures within the ESP array range from about 200 {degree}C at the entry to the first row to <150{degree}C at the exit of the third row. HRTEM-STEM-EELS study demonstrated themore » presence of nanoscale (10 s nm) C agglomerates with typical soot-like appearance and others with graphitic fullerene-like nanocarbon structures. The minute carbon agglomerates are typically juxtaposed and intergrown with slightly larger aluminosilicate spheres and often form an ultrathin halo or deposit on the fly ash particles. The STEM-EELS analyses revealed that the nanocarbon agglomerates host even finer (<3 nm) metal and metal oxide particles. Elemental analysis indicated an association of Hg with the nanocarbon. Arsenic, Se, Pb, Co, and traces of Ti and Ba are often associated with Fe-rich particles within the nanocarbon deposits. 57 refs., 5 figs.« less
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Reducing power production costs by utilizing petroleum coke. Annual report
DOE Office of Scientific and Technical Information (OSTI.GOV)
Galbreath, K.C.
1998-07-01
A Powder River Basin subbituminous coal from the North Antelope mine and a petroleum shot coke were received from Northern States Power Company (NSP) for testing the effects of parent fuel properties on coal-coke blend grindability and evaluating the utility of petroleum coke blending as a strategy for improving electrostatic precipitator (ESP) particulate collection efficiency. Petroleum cokes are generally harder than coals, as indicated by Hardgrove grindability tests. Therefore, the weaker coal component may concentrate in the finer size fractions during the pulverizing of coal-coke blends. The possibility of a coal-coke size fractionation effect is being investigated because it maymore » adversely affect combustion performance, it may enhance ESP particulate collection efficiency. Petroleum cokes contain much higher concentrations of V relative to coals. Consequently, coke blending can significantly increase the V content of fly ash resulting from coal-coke combustion. Pentavalent vanadium oxide (V{sub 2}O{sub 5}) is a known catalyst for transforming gaseous sulfur dioxide (SO{sub 2}[g]) to gaseous sulfur trioxide (SO{sub 3}[g]). The presence of SO{sub 3}(g) strongly affects fly ash resistivity and, thus, ESP performance.« less
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REDUCING POWER PRODUCTION COSTS BY UTILIZING PETROLEUM COKE
DOE Office of Scientific and Technical Information (OSTI.GOV)
NONE
1998-09-01
A Powder River Basin subbituminous coal from the North Antelope mine and a petroleum shot coke were received from Northern States Power Company (NSP) for testing the effects of parent fuel properties on coal-coke blend grindability and evaluating the utility of petroleum coke blending as a strategy for improving electrostatic precipitator (ESP) particulate collection efficiency. Petroleum cokes are generally harder than coals, as indicated by Hardgrove grindability tests. Therefore, the weaker coal component may concentrate in the finer size fractions during the pulverizing of coal-coke blends. The possibility of a coal-coke size fractionation effect is being investigated because it maymore » adversely affect combustion performance. Although the blending of petroleum coke with coal may adversely affect combustion performance, it may enhance ESP particulate collection efficiency. Petroleum cokes contain much higher concentrations of V relative to coals. Consequently, coke blending can significantly increase the V content of fly ash resulting from coal-coke combustion. Pentavalent vanadium oxide (V{sub 2}O{sub 5}) is a known catalyst for transforming gaseous sulfur dioxide (SO{sub 2}[g]) to gaseous sulfur trioxide (SO{sub 3}[g]). The presence of SO{sub 3}(g) strongly affects fly ash resistivity and, thus, ESP performance.« less
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NASA Astrophysics Data System (ADS)
Pudasainee, Deepak; Kim, Jeong-Hun; Seo, Yong-Chil
2009-12-01
Regulatory control of mercury emission from anthropogenic sources has become a global concern in the recent past. Coal-fired power plants are one of the largest sources of anthropogenic mercury emission into the atmosphere. This paper summarizes the current reducing trend of mercury emission as co-beneficial effect by more stringent regulation changes to control primary air pollutants with introducing test results from the commercial coal-fired facilities and suggesting a guideline for future regulatory development in Korea. On average, mercury emission concentrations ranged 16.3-2.7 μg Sm -3, 2.4-1.1 μg Sm -3, 3.1-0.7 μg Sm -3 from anthracite coal-fired power plants equipped with electrostatic precipitator (ESP), bituminous coal-fired power plants with ESP + flue gas desulphurization (FGD) and bituminous coal-fired power plants with selective catalytic reactor (SCR) + cold side (CS) - ESP + wet FGD, respectively. Among the existing air pollution control devices, the best configuration for mercury removal in coal-fired power plants was SCR + CS - ESP + wet FGD, which were installed due to the stringent regulation changes to control primary air pollutants emission such as SO 2, NOx and dust. It was estimated that uncontrolled and controlled mercury emission from coal-fired power plants as 10.3 ton yr -1 and 3.2 ton yr -1 respectively. After the installation of ESP, FGD and SCR system, following the enforcement of the stringent regulation, 7.1 ton yr -1 of mercury emission has been reduced (nearly 69%) from coal-fired power plants as a co-benefit control. Based on the overall study, a sample guideline including emission limits were suggested which will be applied to develop a countermeasure for controlling mercury emission from coal-fired power plants.
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NASA Astrophysics Data System (ADS)
Faizan, Mohd; Afroz, Ziya; Bhat, Sheeraz Ahmad; Alam, Mohamad Jane; Ahmad, Shabbir; Ahmad, Afaq
2018-04-01
The charge transfer (CT) complex of the 2-amino-4-hydroxy-6-methylpyrimidine and 2,3 pyrazinedicarboxylic acid (PDCA-.AHMP+) was synthesized and its single crystal was grown by solution method. The structure of the crystalline complex has been investigated by single crystal X-ray diffraction (SCXRD). The vibrational features of the complex have been studied with the help of FTIR spectra and DFT computation. The anharmonic corrections in vibrational frequencies are made using the GVPT2 method at B3LYP/6-311++G(d,p) level of theory. The frontier molecular orbitals and global chemical reactivity have been calculated to understand the pharmacological aspect of the synthesized crystal. Furthermore, Hirshfeld electrostatic potential (ESP) surface, void space in the crystal structure and natural as well as Mulliken atomic charges are studied.
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Investigation of the biofuel flue and producer gases cleaning efficiency using ESP
NASA Astrophysics Data System (ADS)
Poškas, Robertas; Sirvydas, Arūnas; Poškas, Povilas; Striūgas, Nerijus; Pedišius, Nerijus; Valinčius, Vitas
2017-11-01
The use of biofuel has been increasing in Europe over the last years, and the reason for that is acceptable cost and the least negative impact on the environment. However, NOx and emissions of fine particulates are important, and biofuel is still a disadvantage compared to oil and natural gas fired systems. Usually, flue gas is filtered in multicyclones or fibre filters before discharge into the atmosphere. Yet, in the case of fine particulates, the filters of such type do not show high effectiveness, thus electrostatic precipitators are used. In this comparative study on biofuel (wood pellets), the collection efficiency of solid particles from a class 3 boiler (50 kW) and from a gasification unit (100 kW) was investigated. Although releases of solid particles from modern boilers are low, a combination of such a boiler with an electrostatic precipitator may reduce the releases of particles to the minimum, and the collection efficiency of the electrostatic precipitator obtained during the investigation was 98-99%. There is a big difference in particle concentrations comparing the systems with flue gas and producer gas. As the working conditions in the test section with producer gas were harder, it led to lower efficiency of the electrostatic precipitator ( 75%).
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Southam, B.J.; Coe, E.L. Jr.
1995-12-01
Many relatively small electrostatic precipitators (ESP`s) exist which collect fly ash at remarkably high efficiencies and have been tested consistently at correspondingly high migration velocities. But the majority of the world`s coal supplies produce ashes which are collected at much lower migration velocities for a given efficiency and therefore require correspondingly large specific collection areas to achieve acceptable results. Early trials of flue gas conditioning (FGC) showed benefits in maximizing ESP performance and minimizing expense which justified continued experimentation. Trials of several dozen ways of doing it wrong eventually developed a set of reliable rules for doing it right. Onemore » result is that the use of sulfur trioxide (SO{sub 3}) for adjustment of the resistivity of fly ash from low sulfur coal has been widely applied and has become an automatically accepted part of the option of burning low sulfur coal for compliance with the Clean Air Act of l990 in the U.S.A. Currently, over 100,000 MW of generating capacity is using FGC, and it is estimated that approximately 45,800 MW will utilize coal-switching with FGC for Clean Air Act emission compliance. Guarantees that this equipment will be available to operate at least 98 percent of the time it is called upon are routinely fulfilled.« less
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Mercury content of the Springfield coal, Indiana and Kentucky
Hower, J.C.; Mastalerz, Maria; Drobniak, A.; Quick, J.C.; Eble, C.F.; Zimmerer, M.J.
2005-01-01
With pending regulation of mercury emissions in United States power plants, its control at every step of the combustion process is important. An understanding of the amount of mercury in coal at the mine is the first step in this process. The Springfield coal (Middle Pennsylvanian) is one of the most important coal resources in the Illinois Basin. In Indiana and western Kentucky, Hg contents range from 0.02 to 0.55 ppm. The variation within small areas is comparable to the variation on a basin basis. Considerable variation also exists within the coal column, ranging from 0.04 to 0.224 ppm at one Kentucky site. Larger variations likely exist, since that site does not represent the highest whole-seam Hg nor was the collection of samples done with optimization of trace element variations in mind. Estimates of Hg capture by currently installed pollution control equipment range from 9-53% capture by cold-side electrostatic precipitators (ESP) and 47-81% Hg capture for ESP + flue-gas desulfurization (FGD). The high Cl content of many Illinois basin coals and the installation of Selective Catalytic Reduction of NOx enhances the oxidation of Hg species, improving the ability of ESPs and FGDs to capture Hg. ?? 2005 Elsevier B.V. All rights reserved.
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Techno-economic analysis of wood biomass boilers for the greenhouse industry
DOE Office of Scientific and Technical Information (OSTI.GOV)
Chau, J.; Sowlati, T.; Sokhansanj, Shahabaddine
2009-01-01
The objective of this study is to perform a techno-economic analysis on a typical wood pellet and wood residue boiler for generation of heat to an average-sized greenhouse in British Columbia. The variables analyzed included greenhouse size and structure, boiler efficiency, fuel types, and source of carbon dioxide (CO2) for crop fertilization. The net present value (NPV) show that installing a wood pellet or a wood residue boiler to provide 40% of the annual heat demand is more economical than using a natural gas boiler to provide all the heat at a discount rate of 10%. For an assumed lifespanmore » of 25 years, a wood pellet boiler system could generate NPV of C$259,311 without electrostatic precipitator (ESP) and C$74,695 with ESP, respectively. While, installing a wood residue boiler with or without an ESP could provide NPV of C$919,922 or C$1,104,538, respectively. Using a wood biomass boiler could also eliminate over 3000 tonne CO2 equivalents of greenhouse gases annually. Wood biomass combustion generates more particulate matters than natural gas combustion. However, an advanced emission control system could significantly reduce particulate matters emission from wood biomass combustion which would bring the particulate emission to a relatively similar level as for natural gas.« less
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Study of boron behaviour in two Spanish coal combustion power plants.
Ochoa-González, Raquel; Cuesta, Aida Fuente; Córdoba, Patricia; Díaz-Somoano, Mercedes; Font, Oriol; López-Antón, M Antonia; Querol, Xavier; Martínez-Tarazona, M Rosa; Giménez, Antonio
2011-10-01
A full-scale field study was carried out at two Spanish coal-fired power plants equipped with electrostatic precipitator (ESP) and wet flue gas desulfurisation (FGD) systems to investigate the distribution of boron in coals, solid by-products, wastewater streams and flue gases. The results were obtained from the simultaneous sampling of solid, liquid and gaseous streams and their subsequent analysis in two different laboratories for purposes of comparison. Although the final aim of this study was to evaluate the partitioning of boron in a (co-)combustion power plant, special attention was paid to the analytical procedure for boron determination. A sample preparation procedure was optimised for coal and combustion by-products to overcome some specific shortcomings of the currently used acid digestion methods. In addition boron mass balances and removal efficiencies in ESP and FGD devices were calculated. Mass balance closures between 83 and 149% were obtained. During coal combustion, 95% of the incoming boron was collected in the fly ashes. The use of petroleum coke as co-combustible produced a decrease in the removal efficiency of the ESP (87%). Nevertheless, more than 90% of the remaining gaseous boron was eliminated via the FGD in the wastewater discharged from the scrubber, thereby causing environmental problems. Copyright © 2011 Elsevier Ltd. All rights reserved.
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Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly
DOE Office of Scientific and Technical Information (OSTI.GOV)
Surbella, Robert G.; Ducati, Lucas C.; Pellegrini, Kristi L.
A family of twelve supramolecular [AnO2Cl4]2- (An = U, Np, Pu) containing compounds assembled via hydrogen and halogen bonds donated by substituted 4-X-pyridinium cations (X = H, Cl, Br, I) is reported. These materials were prepared from a room-temperature synthesis wherein crystallization of unhydrolyzed and valence pure [An(VI)O2Cl4]2- (An = U, Np, Pu) tectons are the norm. We present a hierarchy of assembly criteria based on crystallographic observations, and subsequently quantify the strengths of the non-covalent interactions using Kohn-Sham density functional calculations. We provide, for the first time, a detailed description of the electrostatic potentials (ESPs) of the actinyl tetrahalidemore » dianions and reconcile crystallographically observed structural motifs and non-covalent interaction (NCI) acceptor-donor pairings. Our findings indicate that the average electrostatic potential across the halogen ligands (the acceptors) changes by only ~2 kJ mol-1 across the AnO22+ series, indicating the magnitude of the potential is independent of the metal center. The role of the cation is therefore critical in directing structural motifs and dictating the resulting hydrogen and halogen bond strengths, the former being stronger due to the positive charge centralized on the pyridyl nitrogen N-H+. Subsequent analyses using the Quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) approaches support this conclusion and highlight the structure directing role of the cations. Whereas one can infer that the 2 Columbic attraction is the driver for assembly, the contribution of the non-covalent interaction is to direct the molecular-level arrangement (or disposition) of the tectons.« less
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Inkaya, Ersin; Dinçer, Muharrem; Sahan, Emine; Yıldırım, Ismail
2013-10-01
In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, (1)H NMR, (13)C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z=2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values. Copyright © 2013 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail
2013-10-01
In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.
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DFT study of CO2 and H2O co-adsorption on carbon models of coal surface.
Gao, Zhengyang; Ding, Yi
2017-06-01
The moisture content of coal affects the adsorption capacity of CO 2 on the coal surface. Since the hydrogen bonds are formed between H 2 O and oxygen functional group, the H 2 O cluster more easily adsorbs on the coal micropore than CO 2 molecule. The coal micropores are occupied by H 2 O molecules that cannot provide extra space for CO 2 adsorption, which may leads to the reduction of CO 2 adsorption capacity. However, without considering factors of micropore and oxygen functional groups, the co-adsorption mechanisms of CO 2 and adsorbed H 2 O molecule are not clear. Density functional theory (DFT) calculations were performed to elucidate the effect of adsorbed H 2 O to CO 2 adsorption. This study reports some typical coal-H 2 O···CO 2 complexes, along with a detailed analysis of the geometry, energy, electrostatic potential (ESP), atoms in molecules (AIM), reduced density gradient (RDG), and energy decomposition analysis (EDA). The results show that H 2 O molecule can more stably adsorb on the aromatic ring surface than CO 2 molecule, and the absolute values of local ESP maximum and minimum of H 2 O cluster are greater than CO 2 . AIM analysis shows a detailed interaction path and strength between atoms in CO 2 and H 2 O, and RDG analysis shows that the interactions among CO 2 , H 2 O, and coal model belong to weak van der Waals force. EDA indicates that electrostatic and long-range dispersion terms play a primary role in the co-adsorption of CO 2 and H 2 O. According to the DFT calculated results without considering micropore structure and functional group, it is shown that the adsorbed H 2 O can promote CO 2 adsorption on the coal surface. These results demonstrate that the micropore factor plays a dominant role in affecting CO 2 adsorption capacity, the attractive interaction of adsorbed H 2 O to CO 2 makes little contribution.
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Karademir, Aykan; Korucu, M Kemal
2013-07-01
A study was conducted to observe the changes in polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F) levels and congener profiles in the flue gas of a hazardous waste incinerator during two start-up periods. Flue gas samplings were performed simultaneously through Air Pollution Control Devices (APCDs) (including boiler outlet, electrostatic precipitator (ESP) outlet, wet scrubbers (WS) outlet, and activated carbon (AC) filter outlet) in different combustion temperatures during a planned cold (long) start-up and an unplanned warm (short) start-up. The results showed that PCDD/F concentrations could be elevated during the start-up periods up to levels 3-4 times higher than those observed in the normal operation. Especially lower combustion temperatures in the short start-ups may cause high PCDD/F concentrations in the raw flue gas. Assessment of combustion temperatures and Furans/Dioxins values indicated that surface-catalyzed de novo synthesis was the dominant pathway in the formation of PCDD/Fs in the combustion units. PCDD/F removal efficiencies of Air Pollution Control Devices suggested that formation by de novo synthesis existed in ESP also when in operation, leading to increase of gaseous phase PCDD/Fs in ESP Particle-bound PCDD/Fs were removed mainly by ESP and WS, while gaseous phase PCDD/Fs were removed by WS, and more efficiently by AC filter. This paper evaluates PCDD/F emissions and removal performances of APCDs (ESP, wet scrubbers, and activated carbon) during two start-up periods in an incinerator. The main implications are the following: (1) start-up periods increase PCDD/F emissions up to 2-3 times in the incinerator; (2) low combustion temperatures in start-ups cause high PCDD/F emissions in raw gas; (3) formation of PCDD/Fs by de novo synthesis occurs in ESP; (4) AC is efficient in removing gaseous PCDD/Fs, but may increase particle-bound ones; and (5) scrubbers remove both gaseous and particle-bound PCDD/Fs efficiently.
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NASA Astrophysics Data System (ADS)
Wallace, Lance A.; Emmerich, Steven J.; Howard-Reed, Cynthia
Airborne particles are implicated in morbidity and mortality of certain high-risk subpopulations. Exposure to particles occurs mostly indoors, where a main removal mechanism is deposition to surfaces. Deposition can be affected by the use of forced-air circulation through ducts or by air filters. In this study, we calculate the deposition rates of particles in an occupied house due to forced-air circulation and the use of in-duct filters such as electrostatic precipitators (ESP) and fibrous mechanical filters (MECH). Deposition rates are calculated for 128 size categories ranging from 0.01 to 2.5 μm. More than 110 separate "events" (mostly cooking, candle burning, and pouring kitty litter) were used to calculate deposition rates for four conditions: fan off, fan on, MECH installed, ESP installed. For all cases, deposition rates varied in a "U"-shaped distribution with the minimum occurring near 0.1 μm, as predicted by theory. The use of the central fan with no filter or with a standard furnace filter increased deposition rates by amounts on the order of 0.1-0.5 h -1. The MECH increased deposition rates by up to 2 h -1 for ultrafine and fine particles but was ineffective for particles in the 0.1-0.5 μm range. The ESP increased deposition rates by 2-3 h -1 and was effective for all sizes. However, the ESP lost efficiency after several weeks and needed regular cleaning to maintain its effectiveness. A reduction of particle levels by 50% or more could be achieved by use of the ESP when operating properly. Since the use of fans and filters reduces particle concentrations from both indoor and outdoor sources, it is more effective than the alternative approach of reducing ventilation by closing windows or insulating homes more tightly. For persons at risk, use of an air filter may be an effective method of reducing exposure to particles.
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Chen, Bingyu; Liu, Guijian; Sun, Ruoyu
2016-05-01
A better understanding on the partitioning behavior of mercury (Hg) during coal combustion in large-scale coal-fired power plants is fundamental for drafting Hg-emission control regulations. Two large coal-fired utility boilers, equipped with electrostatic precipitators (ESPs) and a wet flue gas desulfurization (WFGD) system, respectively, in coal energy-dominant Huainan City, China, were selected to investigate the distribution and fate of Hg during coal combustion. In three sampling campaigns, we found that Hg in bottom ash was severely depleted with a relative enrichment (RE) index <7 %, whereas the RE index for fly ash (9-54%) was comparatively higher and variable. Extremely high Hg was concentrated in gypsum (≤4500 ng/g), which is produced in the WFGD system. Mass balance calculation shows that the shares of Hg in bottom ash, fly ash, WFGD products (gypsum, effluents, sludge), and stack emissions were <2, 17-32, 7-22, and 54-82%, respectively. The Hg-removal efficiencies of ESPs, WFGD, and ESPs + WFGD were 17-32, 10-29, and 36-46%, respectively. The Hg-emission factor of studied boilers was in a high range of 0.24-0.29 g Hg/t coal. We estimated that Hg emissions in all Huainan coal-fired power plants varied from 1.8 Mg in 2003 to 7.3 Mg in 2010.
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Mercury emission and speciation of coal-fired power plants in China
NASA Astrophysics Data System (ADS)
Wang, S. X.; Zhang, L.; Li, G. H.; Wu, Y.; Hao, J. M.; Pirrone, N.; Sprovieri, F.; Ancora, M. P.
2010-02-01
Comprehensive field measurements are needed to understand the mercury emissions from Chinese power plants and to improve the accuracy of emission inventories. Characterization of mercury emissions and their behavior were measured in six typical coal-fired power plants in China. During the tests, the flue gas was sampled simultaneously at inlet and outlet of Selective Catalytic Reduction (SCR), electrostatic precipitators (ESP), and flue gas desulfurization (FGD) using the Ontario Hydro Method (OHM). The pulverized coal, bottom ash, fly ash and gypsum were also sampled in the field. Mercury concentrations in coal burned in the measured power plants ranged from 17 to 385 μg/kg. The mercury mass balances for the six power plants varied from 87 to 116% of the input coal mercury for the whole system. The total mercury concentrations in the flue gas from boilers were at the range of 1.92-27.15 μg/m3, which were significantly related to the mercury contents in burned coal. The mercury speciation in flue gas right after the boiler is influenced by the contents of halogen, mercury, and ash in the burned coal. The average mercury removal efficiencies of ESP, ESP plus wet FGD, and ESP plus dry FGD-FF systems were 24%, 73% and 66%, respectively, which were similar to the average removal efficiencies of pollution control device systems in other countries such as US, Japan and South Korea. The SCR system oxidized 16% elemental mercury and reduced about 32% of total mercury. Elemental mercury, accounting for 66-94% of total mercury, was the dominant species emitted to the atmosphere. The mercury emission factor was also calculated for each power plant.
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Mercury emission and speciation of coal-fired power plants in China
NASA Astrophysics Data System (ADS)
Wang, S.; Zhang, L.; Li, G.; Wu, Y.; Hao, J.; Pirrone, N.; Sprovieri, F.; Ancora, M. P.
2009-11-01
Comprehensive field measurements are needed to understand the mercury emissions from Chinese power plants and to improve the accuracy of emission inventories. Characterization of mercury emissions and their behavior were measured in six typical coal-fired power plants in China. During the tests, the flue gas was sampled simultaneously at inlet and outlet of selective catalyst reduction (SCR), electrostatic precipitators (ESP), and flue gas desulfurization (FGD) using the Ontario Hydro Method (OHM). The pulverized coal, bottom ash, fly ash and gypsum were also sampled in the field. Mercury concentrations in coal burned in the measured power plants ranged from 17 to 385 μg/kg. The mercury mass balances for the six power plants varied from 87 to 116% of the input coal mercury for the whole system. The total mercury concentrations in the flue gas from boilers were at the range of 1.92-27.15 μg/m3, which were significantly related to the mercury contents in burned coal. The mercury speciation in flue gas right after the boiler is influenced by the contents of halogen, mercury, and ash in the burned coal. The average mercury removal efficiencies of ESP, ESP plus wet FGD, and ESP plus dry FGD-FF systems were 24%, 73% and 66%, respectively, which were similar to the average removal efficiencies of pollution control device systems in other countries such as US, Japan and South Korea. The SCR system oxidized 16% elemental mercury and reduced about 32% of total mercury. Elemental mercury, accounting for 66-94% of total mercury, was the dominant species emitted to the atmosphere. The mercury emission factor was also calculated for each power plant.
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Wang, Xiangyu; Du, Yanli; Hua, Ying; Fu, Muqing; Niu, Cong; Zhang, Bao; Zhao, Wei; Zhang, Qiwei; Wan, Chengsong
2017-01-01
Enterohemorrhagic Escherichia coli (EHEC) O157:H7 EspF is an important multifunctional protein that destroys the tight junctions of intestinal epithelial cells and promotes host cell apoptosis. However, its molecular mechanism remains elusive. We knocked out the espF sequence (747 bp, ΔespF), N-terminal sequence (219 bp, ΔespFN), and C-terminal sequence (528 bp, ΔespFC) separately using the pKD46-mediated λ Red homologous recombination system. Then, we built the corresponding complementation strains, namely, ΔespF/pespF, ΔespFN/pespFN, and ΔespFC/pespFC by overlap PCR, which were used in infecting HT-29 cells and BALB/C mice. The level of reactive oxygen species, cell apoptosis, mitochondrial trans-membrane potential, inflammatory factors, transepithelial electrical resistance (TER), and animal mortality were evaluated by DCFH-DA, double staining of Annexin V-FITC/PI, JC-1 staining, ELISA kit, and a mouse assay. The wild-type (WT), ΔespF, ΔespF/pespF, ΔespFC, ΔespFC/pespFC, ΔespFN, and ΔespFN/pespFN groups exhibited apoptotic rates of 68.3, 27.9, 64.9, 65.7, 73.4, 41.3, and 35.3% respectively, and mean TNF-α expression levels of 428 pg/mL, 342, 466, 446, 381, 383, and 374 pg/mL, respectively. In addition, the apoptotic rates and TNF-α levels of the WT, ΔespF/pespF, and ΔespFC were significantly higher than that of ΔespF, ΔespFN, ΔespFC/pespFC, and ΔespFN/pespFN group (p < 0.05). The N-terminal of EspF resulted in an increase in the number of apoptotic cells, TNF-α secretion, ROS generation, mitochondria apoptosis, and pathogenicity in BalB/c mice. In conclusion, the N-terminal domain of the Enterohemorrhagic E. coli O157:H7 EspF more strongly promotes apoptosis and inflammation than the C-terminal domain. PMID:28983470
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NASA Astrophysics Data System (ADS)
Zhang, Rui; Jiang, Shuai; Liu, Yi-Rong; Wen, Hui; Feng, Ya-Juan; Huang, Teng; Huang, Wei
2018-05-01
Despite the very important role of atmospheric aerosol nucleation in climate change and air quality, the detailed aerosol nucleation mechanism is still unclear. Here we investigated the formic acid (FA) involved multicomponent nucleation molecular clusters including sulfuric acid (SA), dimethylamine (DMA) and water (W) through a quantum chemical method. The thermodynamics and kinetics analysis was based on the global minima given by Basin-Hopping (BH) algorithm coupled with Density Functional Theory (DFT) and subsequent benchmarked calculations. Then the interaction analysis based on ElectroStatic Potential (ESP), Topological and Atomic Charges analysis was made to characterize the binding features of the clusters. The results show that FA binds weakly with the other molecules in the cluster while W binds more weakly. Further kinetic analysis about the time evolution of the clusters show that even though the formic acid's weak interaction with other nucleation precursors, its effect on sulfuric acid dimer steady state concentration cannot be neglected due to its high concentration in the atmosphere.
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Puri, Swati; Chickos, James S; Welsh, William J
2002-01-01
Three-dimensional Quantitative Structure-Property Relationship (QSPR) models have been derived using Comparative Molecular Field Analysis (CoMFA) to correlate the vaporization enthalpies of a representative set of polychlorinated biphenyls (PCBs) at 298.15 K with their CoMFA-calculated physicochemical properties. Various alignment schemes, such as inertial, as is, and atom fit, were employed in this study. The CoMFA models were also developed using different partial charge formalisms, namely, electrostatic potential (ESP) charges and Gasteiger-Marsili (GM) charges. The most predictive model for vaporization enthalpy (Delta(vap)H(m)(298.15 K)), with atom fit alignment and Gasteiger-Marsili charges, yielded r2 values 0.852 (cross-validated) and 0.996 (conventional). The vaporization enthalpies of PCBs increased with the number of chlorine atoms and were found to be larger for the meta- and para-substituted isomers. This model was used to predict Delta(vap)H(m)(298.15 K) of the entire set of 209 PCB congeners.
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Wang, Xiangyu; Du, Yanli; Hua, Ying; Fu, Muqing; Niu, Cong; Zhang, Bao; Zhao, Wei; Zhang, Qiwei; Wan, Chengsong
2017-01-01
Enterohemorrhagic Escherichia coli (EHEC) O157:H7 EspF is an important multifunctional protein that destroys the tight junctions of intestinal epithelial cells and promotes host cell apoptosis. However, its molecular mechanism remains elusive. We knocked out the espF sequence (747 bp, Δ espF ), N-terminal sequence (219 bp, Δ espF N ), and C-terminal sequence (528 bp, Δ espF C ) separately using the pKD46-mediated λ Red homologous recombination system. Then, we built the corresponding complementation strains, namely, Δ espF/pespF , Δ espF N /pespF N , and Δ espF C /pespF C by overlap PCR, which were used in infecting HT-29 cells and BALB/C mice. The level of reactive oxygen species, cell apoptosis, mitochondrial trans-membrane potential, inflammatory factors, transepithelial electrical resistance (TER), and animal mortality were evaluated by DCFH-DA, double staining of Annexin V-FITC/PI, JC-1 staining, ELISA kit, and a mouse assay. The wild-type (WT), Δ espF , Δ espF/pespF , Δ espF C , Δ espF C /pespF C , Δ espF N , and Δ espF N /pespF N groups exhibited apoptotic rates of 68.3, 27.9, 64.9, 65.7, 73.4, 41.3, and 35.3% respectively, and mean TNF-α expression levels of 428 pg/mL, 342, 466, 446, 381, 383, and 374 pg/mL, respectively. In addition, the apoptotic rates and TNF-α levels of the WT, Δ espF/pespF , and Δ espF C were significantly higher than that of Δ espF , Δ espF N , Δ espF C /pespF C , and Δ espF N /pespF N group ( p < 0.05). The N-terminal of EspF resulted in an increase in the number of apoptotic cells, TNF-α secretion, ROS generation, mitochondria apoptosis, and pathogenicity in BalB/c mice. In conclusion, the N-terminal domain of the Enterohemorrhagic E. coli O157:H7 EspF more strongly promotes apoptosis and inflammation than the C-terminal domain.
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2009-01-01
Background Enterococcus faecium has globally emerged as a cause of hospital-acquired infections with high colonization rates in hospitalized patients. The enterococcal surface protein Esp, identified as a potential virulence factor, is specifically linked to nosocomial clonal lineages that are genetically distinct from indigenous E. faecium strains. To investigate whether Esp facilitates bacterial adherence and intestinal colonization of E. faecium, we used human colorectal adenocarcinoma cells (Caco-2 cells) and an experimental colonization model in mice. Results No differences in adherence to Caco-2 cells were found between an Esp expressing strain of E. faecium (E1162) and its isogenic Esp-deficient mutant (E1162Δesp). Mice, kept under ceftriaxone treatment, were inoculated orally with either E1162, E1162Δesp or both strains simultaneously. Both E1162 and E1162Δesp were able to colonize the murine intestines with high and comparable numbers. No differences were found in the contents of cecum and colon. Both E1162 and E1162Δesp were able to translocate to the mesenteric lymph nodes. Conclusion These results suggest that Esp is not essential for Caco-2 cell adherence and intestinal colonization or translocation of E. faecium in mice. PMID:19178704
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Effects of water vapor on flue gas conditioning in the electric fields with corona discharge.
Liqiang, Qi; Yajuan, Zhang
2013-07-15
Sulfur dioxide (SO2) removal via pulsed discharge nonthermal plasma in the absence of ammonia was investigated to determine how electrostatic precipitators (ESPs) can effectively collect particulate matter less than 2.5μm in diameter from flue gas. SO2 removal increased as water vapor concentration increased. In a wet-type plasma reactor, directing a gas-phase discharge plasma toward the water film surface significantly enhanced the liquid-phase oxidation of HSO3(-) to SO4(2-). Comparisons of various absorbents revealed that the hydroxyl radical is a key factor in plasma-induced liquid-phase reactions. The resistivity, size distribution, and cohesive force of fly ash at different water vapor contents were measured using a Bahco centrifuge, which is a dust electrical resistivity test instrument, as well as a cohesive force test apparatus developed by the researchers. When water vapor content increased by 5%, fly ash resistivity in flue gas decreased by approximately two orders of magnitude, adhesive force and size increased, and specific surface area decreased. Therefore, ESP efficiency increased. Copyright © 2013 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib
2015-04-01
Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases.
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PCE: web tools to compute protein continuum electrostatics
Miteva, Maria A.; Tufféry, Pierre; Villoutreix, Bruno O.
2005-01-01
PCE (protein continuum electrostatics) is an online service for protein electrostatic computations presently based on the MEAD (macroscopic electrostatics with atomic detail) package initially developed by D. Bashford [(2004) Front Biosci., 9, 1082–1099]. This computer method uses a macroscopic electrostatic model for the calculation of protein electrostatic properties, such as pKa values of titratable groups and electrostatic potentials. The MEAD package generates electrostatic energies via finite difference solution to the Poisson–Boltzmann equation. Users submit a PDB file and PCE returns potentials and pKa values as well as color (static or animated) figures displaying electrostatic potentials mapped on the molecular surface. This service is intended to facilitate electrostatics analyses of proteins and thereby broaden the accessibility to continuum electrostatics to the biological community. PCE can be accessed at . PMID:15980492
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Nelson, Sidney [Hudson, OH
2011-02-15
Methods are provided for reducing emission of mercury from a gas stream by treating the gas with carbonaceous mercury sorbent particles to reduce the mercury content of the gas; collecting the carbonaceous mercury sorbent particles on collection plates of a hot-side ESP; periodically rapping the collection plates to release a substantial portion of the collected carbonaceous mercury sorbent particles into hoppers; and periodically emptying the hoppers, wherein such rapping and emptying are done at rates such that less than 70% of mercury adsorbed onto the mercury sorbent desorbs from the collected mercury sorbent into the gas stream.
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Electrostatics in protein–protein docking
Heifetz, Alexander; Katchalski-Katzir, Ephraim; Eisenstein, Miriam
2002-01-01
A novel geometric-electrostatic docking algorithm is presented, which tests and quantifies the electrostatic complementarity of the molecular surfaces together with the shape complementarity. We represent each molecule to be docked as a grid of complex numbers, storing information regarding the shape of the molecule in the real part and information regarding the electrostatic character of the molecule in the imaginary part. The electrostatic descriptors are derived from the electrostatic potential of the molecule. Thus, the electrostatic character of the molecule is represented as patches of positive, neutral, or negative values. The potential for each molecule is calculated only once and stored as potential spheres adequate for exhaustive rotation/translation scans. The geometric-electrostatic docking algorithm is applied to 17 systems, starting form the structures of the unbound molecules. The results—in terms of the complementarity scores of the nearly correct solutions, their ranking in the lists of sorted solutions, and their statistical uniqueness—are compared with those of geometric docking, showing that the inclusion of electrostatic complementarity in docking is very important, in particular in docking of unbound structures. Based on our results, we formulate several "good electrostatic docking rules": The geometric-electrostatic docking procedure is more successful than geometric docking when the potential patches are large and when the potential extends away from the molecular surface and protrudes into the solvent. In contrast, geometric docking is recommended when the electrostatic potential around the molecules to be docked appears homogenous, that is, with a similar sign all around the molecule. PMID:11847280
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Ellett, Alberta J; Ellett, Chad D; Ellis, Jacquelyn; Lerner, Betsy
2009-01-01
This article describes the development and initial implementation of a new employee selection protocol (ESP) for child welfare grounded in the results of recent large-scale employee retention studies and a set of research-based, minimally essential knowledge, skills, abilities, and values. The complete ESP consists of a sequenced set of Web- and site-based assessment processes and procedures for potential applicants. Using the ESP, applicants and employers make informed decisions about the goodness of fit between the applicant and the demands of a career in child welfare. To date, the new ESP has been piloted in three Georgia Division of Family and Children Services (DFCS) regions and implemented by all nine colleges and universities participating in IV-E child welfare education programs. Evaluation data collected from students and new employees in one DFCS region strongly support the value of the ESP Web-based activities to make a more informed decision about whether to apply for the IV-E stipends and child welfare positions. Feedback from trained ESP assessors supports the value of various ESP activities. A major goal of implementing the ESP is to select more professionally committed and highly qualified applicants to strengthen employee retention and outcomes for children and families.
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Deppdb--DNA electrostatic potential properties database: electrostatic properties of genome DNA.
Osypov, Alexander A; Krutinin, Gleb G; Kamzolova, Svetlana G
2010-06-01
The electrostatic properties of genome DNA influence its interactions with different proteins, in particular, the regulation of transcription by RNA-polymerases. DEPPDB--DNA Electrostatic Potential Properties Database--was developed to hold and provide all available information on the electrostatic properties of genome DNA combined with its sequence and annotation of biological and structural properties of genome elements and whole genomes. Genomes in DEPPDB are organized on a taxonomical basis. Currently, the database contains all the completely sequenced bacterial and viral genomes according to NCBI RefSeq. General properties of the genome DNA electrostatic potential profile and principles of its formation are revealed. This potential correlates with the GC content but does not correspond to it exactly and strongly depends on both the sequence arrangement and its context (flanking regions). Analysis of the promoter regions for bacterial and viral RNA polymerases revealed a correspondence between the scale of these proteins' physical properties and electrostatic profile patterns. We also discovered a direct correlation between the potential value and the binding frequency of RNA polymerase to DNA, supporting the idea of the role of electrostatics in these interactions. This matches a pronounced tendency of the promoter regions to possess higher values of the electrostatic potential.
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Effect of coal ash on growth and metal uptake by some selected ectomycorrhizal fungi in vitro
DOE Office of Scientific and Technical Information (OSTI.GOV)
Ray, P.; Reddy, U.G.; Lapeyrie, F.
2005-07-01
Six isolates of ectomycorrhizal fungi namely, Laccaria fraterna (EM-1083), Pisolithus tinctorius (EM-1081), Pisolithus tinctorius (EM-1290), Pisolithus tinctorius (EM-1293), Scleroderma verucosurn (EM-1283), and Scleroderma cepa (EM-1233), were grown on three variants of coal ash, namely electrostatically precipitated (ESP) ash, pond ash, and bottom ash moistened with Modified Melin-Norkans (MMN) medium in vitro. The colony diameter reflected the growth of the isolates on the coal ash. Metal accumulation in the mycelia was assayed by atomic absorption spectrophotometry. Six metals, namely aluminum, cadmium, chromium, iron, lead, and nickel were selected on the basis of their abundance in coal ash and toxicity potential formore » the present work. Growth of vegetative mycelium on fly ash variants and metal accumulation data indicated that Pisolithus tinctorius (EM-1290) was the most tolerant among the isolates tested for most of the metals. Since this isolate is known to be mycorrhizal with Eucalyptus, it could be used for the reclamation of coal ash over burdened sites.« less
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Bin, Hu; Yang, Yi; Cai, Liang; Yang, Linjun; Roszak, Szczepan
2017-10-09
Desulfurization wastewater evaporation technology is used to enhance the removal of gaseous mercury (Hg) in conventional air pollution control devices (APCDs) for coal-fired power plants. Studies have affirmed that gaseous Hg is oxidized and removed by selective catalytic reduction (SCR), an electrostatic precipitator (ESP) and wet flue gas desulfurization (WFGD) in a coal-fired thermal experiment platform with WFGD wastewater evaporation. Effects of desulfurization wastewater evaporation position, evaporation temperature and chlorine ion concentration on Hg oxidation were studied as well. The Hg 0 oxidation efficiency was increased ranging from 30% to 60%, and the gaseous Hg removal efficiency was 62.16% in APCDs when wastewater evaporated before SCR. However, the Hg 0 oxidation efficiency was 18.99% and the gaseous Hg removal efficiency was 40.19% in APCDs when wastewater evaporated before ESP. The results show that WFGD wastewater evaporation before SCR is beneficial to improve the efficiency of Hg oxidized and removed in APCDs. Because Hg 2+ can be easily removed in ACPDs and WFGD wastewater in power plants is enriched with chlorine ions, this method realizes WFGD wastewater zero discharge and simultaneously enhances Hg removal in APCDs.
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Sampling and detection of airborne influenza virus towards point-of-care applications.
Ladhani, Laila; Pardon, Gaspard; Meeuws, Hanne; van Wesenbeeck, Liesbeth; Schmidt, Kristiane; Stuyver, Lieven; van der Wijngaart, Wouter
2017-01-01
Airborne transmission of the influenza virus contributes significantly to the spread of this infectious pathogen, particularly over large distances when carried by aerosol droplets with long survival times. Efficient sampling of virus-loaded aerosol in combination with a low limit of detection of the collected virus could enable rapid and early detection of airborne influenza virus at the point-of-care setting. Here, we demonstrate a successful sampling and detection of airborne influenza virus using a system specifically developed for such applications. Our system consists of a custom-made electrostatic precipitation (ESP)-based bioaerosol sampler that is coupled with downstream quantitative polymerase chain reaction (qPCR) analysis. Aerosolized viruses are sampled directly into a miniaturized collector with liquid volume of 150 μL, which constitutes a simple and direct interface with subsequent biological assays. This approach reduces sample dilution by at least one order of magnitude when compared to other liquid-based aerosol bio-samplers. Performance of our ESP-based sampler was evaluated using influenza virus-loaded sub-micron aerosols generated from both cultured and clinical samples. Despite the miniaturized collection volume, we demonstrate a collection efficiency of at least 10% and sensitive detection of a minimum of 3721 RNA copies. Furthermore, we show that an improved extraction protocol can allow viral recovery of down to 303 RNA copies and a maximum sampler collection efficiency of 47%. A device with such a performance would reduce sampling times dramatically, from a few hours with current sampling methods down to a couple of minutes with our ESP-based bioaerosol sampler.
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Yi, Honghong; Hao, Jiming; Duan, Lei; Li, Xinghua; Guo, Xingming
2006-09-01
In this investigation, the collection efficiency of particulate emission control devices (PECDs), particulate matter (PM) emissions, and PM size distribution were determined experimentally at the inlet and outlet of PECDs at five coal-fired power plants. Different boilers, coals, and PECDs are used in these power plants. Measurement in situ was performed by an electrical low-pressure impactor with a sampling system, which consisted of an isokinetic sampler probe, precut cyclone, and two-stage dilution system with a sample line to the instruments. The size distribution was measured over a range from 0.03 to 10 microm. Before and after all of the PECDs, the particle number size distributions display a bimodal distribution. The PM2.5 fraction emitted to atmosphere includes a significant amount of the mass from the coarse particle mode. The controlled and uncontrolled emission factors of total PM, inhalable PM (PM10), and fine PM P(M2.5) were obtained. Electrostatic precipitator (ESP) and baghouse total collection efficiencies are 96.38-99.89% and 99.94%, respectively. The minimum collection efficiency of the ESP and the baghouse both appear in the particle size range of 0.1-1 microm. In this size range, ESP and baghouse collection efficiencies are 85.79-98.6% and 99.54%. Real-time measurement shows that the mass and number concentration of PM10 will be greatly affected by the operating conditions of the PECDs. The number of emitted particles increases with increasing boiler load level because of higher combustion temperature. During test run periods, the data reproducibility is satisfactory.
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Density functional theory and phytochemical study of 8-hydroxyisodiospyrin
NASA Astrophysics Data System (ADS)
Ullah, Zakir; Ata-ur-Rahman; Fazl-i-Sattar; Rauf, Abdur; Yaseen, Muhammad; Hassan, Waseem; Tariq, Muhammad; Ayub, Khurshid; Tahir, Asif Ali; Ullah, Habib
2015-09-01
Comprehensive theoretical and experimental studies of a natural product, 8-hydroxyisodiospyrin (HDO) have been carried out. Based on the correlation of experimental and theoretical data, an appropriate computational model was developed for obtaining the electronic, spectroscopic, and thermodynamic parameters of HDO. First of all, the exact structure of HDO is confirmed from the nice correlation of theory and experiment, prior to determination of its electroactive nature. Hybrid density functional theory (DFT) is employed for all theoretical simulations. The experimental and predicted IR and UV-vis spectra [B3LYP/6-31+G(d,p) level of theory] have excellent correlation. Inter-molecular non-covalent interaction of HDO with different gases such as NH3, CO2, CO, H2O is investigated through geometrical counterpoise (gCP) i.e., B3LYP-gCP-D3/6-31G∗ method. Furthermore, the inter-molecular interaction is also supported by geometrical parameters, electronic properties, thermodynamic parameters and charge analysis. All these characterizations have corroborated each other and confirmed the electroactive nature (non-covalent interaction ability) of HDO for the studied gases. Electronic properties such as Ionization Potential (IP), Electron Affinities (EA), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap of HDO have been estimated for the first time theoretically.
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Fazl-i-Sattar; Ullah, Zakir; Ata-ur-Rahman; Rauf, Abdur; Tariq, Muhammad; Tahir, Asif Ali; Ayub, Khurshid; Ullah, Habib
2015-04-15
Density functional theory (DFT) and phytochemical study of a natural product, Diospyrin (DO) have been carried out. A suitable level of theory was developed, based on correlating the experimental and theoretical data. Hybrid DFT method at B3LYP/6-31G (d,p) level of theory is employed for obtaining the electronic, spectroscopic, inter-molecular interaction and thermodynamic properties of DO. The exact structure of DO is confirmed from the nice validation of the theory and experiment. Non-covalent interactions of DO with different atmospheric gases such as NH3, CO2, CO, and H2O were studied to find out its electroactive nature. The experimental and predicted geometrical parameters, IR and UV-vis spectra (B3LYP/6-31+G (d,p) level of theory) show excellent correlation. Inter-molecular non-bonding interaction of DO with atmospheric gases is investigated through geometrical parameters, electronic properties, charge analysis, and thermodynamic parameters. Electronic properties include, ionization potential (I.P.), electron affinities (E.A.), electrostatic potential (ESP), density of states (DOS), HOMO, LUMO, and band gap. All these characterizations have corroborated each other and confirmed the presence of non-covalent nature in DO with the mentioned gases. Copyright © 2015 Elsevier B.V. All rights reserved.
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Energy Efficient Clothes Dryer with IR Heating and Electrostatic Precipitator
DOE Office of Scientific and Technical Information (OSTI.GOV)
Weaver, Stanton
The project goal was to develop a revolutionary energy saving technology for residential clothes drying. The team developed an IR (infrared) heating system and NESP (Nebulizer and Electro-Static Precipitator) for integration into a ventless clothes dryer. The proposed technology addresses two of the major inefficiencies in current electric vented dryers by providing effective energy transfer for the removal of the water and recapture of the vapor latent heat. The IR heaters operating in the mid wave (2.5-10um) are very efficient as they target the 3-micron peak absorption of the water molecule. This allows direct energy absorption, unlike conventional element heatersmore » where heat is transferred by convection. The low power NESP removes water vapor from the exhausted stream and recaptures the latent heat in the ESP (Electro-Static Precipitator) exchanger section. This allows the warm dry air to be recirculated back into the drum for additional efficiency savings. The remaining majority of the dryer hardware stays the same. Summing the efficiency gain from the two subcomponents we anticipated the EF (Efficiency Factor) to exceed the goal of 4.04. EF is obtained by dividing the weight (lbs) of water removed by the energy (kWhr) used, where the test load size is 8.45 lbs of bone dry clothing wetted to 57.5% or 4.8lbs of water, and dried to a remaining moisture content of 2.5-5%. Additional benefits include not having to recondition (heat or cool) the large amounts of make-up air to replace the air exhausted by a vented dryer. It was anticipated that the NESP/heat exchanger would be the most challenging and highest risk element in the program. Therefore, the team focused their efforts during Phase 1 of the program on the design, construction, testing, and optimization of the NESP/heat exchanger. At the end Phase 1, the team compared the performance of the NESP/heat exchanger with the system level requirements and made a Go/No-Go decision on proceeding with the second portion of the program. Phase 2 of the program was structured to develop the IR heating system and then integrate it and the NESP/heat exchanger into a residential clothes dryer prototype for final testing. The proposed technology utilizes heat recovery which is known to have the biggest impact on dryer efficiency. The two current mainstream recovery approaches are air to air exchangers and heat pump condenser systems. Air to air exchanges can be very efficient but require large surface areas which are prone to fouling from uncaptured lint. Dryers based on heat pump condenser recovery systems have shown efficiency improvements of 20–60% and are commercially available. The issue with a heat pump condenser approach is the added cost, as typical prices are twice that of standard vented dryers and they are only available in small to medium capacities. The energy factor (EF) for these systems is 5.50 to 6.88 pounds/kWh compared to conventional dryers at 2.75 to 3.67 pounds/kWh. The efficiency improvements for the proposed technology come from the use of IR heating and the NESP. As the concept is in its infancy, and these improvements were difficult to predict without experimental data, assumptions were made based on available literature. IR radiant drying times, when compared to convection, are typically 30% less. This is a result of the fact that radiant energy heats directly and is absorbed at and below the surface, unlike convection heating, that must conduct the heat through the boundary film of air at the clothes surface and rely on wicking of the moisture to the surface. The second area of improvement comes from the NESP. The NESP operation is as follows: 1. Highly charged, micron sized, droplets of water are injected into the dryer exhaust by the Nebulizer. 2. These charged droplets attract water molecules and continue to grow in size, until losing their charge. During this process, latent heat is rejected back into the air stream. 3. The large droplets enter the ESP, where they are recharged and drawn to the ESP wall, to be extracted at the bottom of the ESP. The warm dry air is then recirculated back into the dryer. The proposed technology, at the time of the proposal submission was estimated to have an EF of 4.79. At program completion we have designed, built, tested, integrated and optimized the proposed technologies into a prototype “high efficiency” residential clothes dryer. Testing of the integrated prototype dryer provided insight into the technical effectiveness and economic feasibility of the proposed technologies. The program has the potential of greatly impacting energy savings. The predicted EF of the proposed technology is 4.79, yielding an energy savings of 42% when compared to conventional electric vented dryers. Given there are approximately 84 million dryers in the US consuming ~64 billion kWh per year, a net savings of 27 billion kWh per year or 0.092 quads could be realized. Since the dryer is not vented, make up air from the room is not needed, adding an additional savings of ~1kWh per load, or 23.8 billion kWh per year. In addition, it is envisioned that the proposed ESP, when successful, would potentially find applications in industrial and residential dehumidification.« less
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NASA Astrophysics Data System (ADS)
Cakir, I.; Soykan, U.; Cetin, S.; Karaboga, F.; Zalaoglu, Y.; Dogruer, M.; Terzioglu, C.; Yildirim, G.
2014-11-01
The purpose of this multidisciplinary work is to characterize title compounds, p-acryloyloxybenzoyl chloride (ABC) and p-acryloyloxybenzoic acid (ABA) by means of experimental and theoretical evidences. As experimental research, Fourier transformation-infrared spectra (in the region 400-4000 cm-1) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz) are examined for spectroscopic properties belonging to the new synthesized compounds. Moreover, the compounds are investigated for antimicrobial activity against various microorganisms (Gram-positive and Gram-negative) by means of the visual inhibition zone technique on the agar media. The experimental results observed indicate that ABA exhibits more powerful inhibitors of microorganisms due to the presence of the hydroxyl group leading to higher reactive system, one of the most striking features of the paper. As for the theoretical studies, the optimized molecular structures, vibrational frequencies, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, atomic charges, thermodynamic properties at different temperature, 1H NMR chemical shifts by way of density functional theory (DFT) with the standard (B3LYP) methods at 6-311G++(d,p) basis set combination for the first time. According to findings, the 1H NMR chemical shifts and vibrational frequencies are obtained to be in good agreement with the suitable experimental results. Thus, it would be more precise to say that the calculation level chosen is powerful approach for understanding in the identification of the molecules investigated. At the same time, we determine the electrochemical characteristics belonging to the samples via the simulation of translation energy (HOMO-LUMO), molecular electrostatic potential (MEP) and electrostatic potential (ESP) investigations. It is observed that the strong intra-molecular charge transfer (ICT) appears between the donor and acceptor in the both compounds (especially ABA) due to the existence of the strong electronic donating groups and effective π-π* conjugated segments with high electronic donor ability for the electrophilic attack (intermolecular interactions).
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Hsi, Hsing-Cheng; Lee, Hsiu-Hsia; Hwang, Jyh-Feng; Chen, Wang
2010-05-01
Mercury speciation and distribution in a 660-MW tangential-fired utility boiler in Taiwan burning Australian and Chinese bituminous coal blends was investigated. Flue gases were simultaneously sampled at the selective catalytic reduction (SCR) inlet, the SCR outlet, the electrostatic precipitator (ESP) outlet, and the stack. Samplings of coal, lime, bottom ash/slag, fly ash, and gypsum slurry were also conducted. Results indicated that flue gases at the inlet to SCR contained a great potion of particle-bound mercury (Hg(p)), 59-92% of the total mercury. Removal of mercury was not observed for the SCR system. However, repartitioning of mercury species across the SCR occurred that significantly increased the portion of elemental mercury (Hg0) to up to 29% and oxidized mercury (Hg2+) to up to 33% in the SCR outlet gas. Overreporting of Hg(p) at the inlet of SCR may cause the observed repartitioning; the high ammonia/nitric oxide circumstance in the SCR unit was also speculated to cause the mercury desorption from ash particles and subsequent reentrance into the gas phase. ESP can remove up to 99% of Hg(p), and wet flue gas desulfurization (FGD) can remove up to 84% of Hg2+. Mercury mass balances were calculated to range between 81 and 127.4%, with an average of 95.7% wherein 56-82% was in ESP fly ash, 8.7-18.6% was retained in the FGD gypsum, and 6.2-26.1% was emitted from the stack. Data presented here suggest that mercury removal can be largely enhanced by increasing the conversion of Hg0 into Hg(p) and Hg2+.
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Mallon, Dermot H; Bradley, J Andrew; Winn, Peter J; Taylor, Craig J; Kosmoliaptsis, Vasilis
2015-02-01
We have previously shown that qualitative assessment of surface electrostatic potential of HLA class I molecules helps explain serological patterns of alloantibody binding. We have now used a novel computational approach to quantitate differences in surface electrostatic potential of HLA B-cell epitopes and applied this to explain HLA Bw4 and Bw6 antigenicity. Protein structure models of HLA class I alleles expressing either the Bw4 or Bw6 epitope (defined by sequence motifs at positions 77 to 83) were generated using comparative structure prediction. The electrostatic potential in 3-dimensional space encompassing the Bw4/Bw6 epitope was computed by solving the Poisson-Boltzmann equation and quantitatively compared in a pairwise, all-versus-all fashion to produce distance matrices that cluster epitopes with similar electrostatics properties. Quantitative comparison of surface electrostatic potential at the carboxyl terminal of the α1-helix of HLA class I alleles, corresponding to amino acid sequence motif 77 to 83, produced clustering of HLA molecules in 3 principal groups according to Bw4 or Bw6 epitope expression. Remarkably, quantitative differences in electrostatic potential reflected known patterns of serological reactivity better than Bw4/Bw6 amino acid sequence motifs. Quantitative assessment of epitope electrostatic potential allowed the impact of known amino acid substitutions (HLA-B*07:02 R79G, R82L, G83R) that are critical for antibody binding to be predicted. We describe a novel approach for quantitating differences in HLA B-cell epitope electrostatic potential. Proof of principle is provided that this approach enables better assessment of HLA epitope antigenicity than amino acid sequence data alone, and it may allow prediction of HLA immunogenicity.
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Miyazaki, Kaoru; Maruyama, Tetsuo; Masuda, Hirotaka; Yamasaki, Akiko; Uchida, Sayaka; Oda, Hideyuki; Uchida, Hiroshi; Yoshimura, Yasunori
2012-01-01
Background Endometrial stem/progenitor cells contribute to the cyclical regeneration of human endometrium throughout a woman's reproductive life. Although the candidate cell populations have been extensively studied, no consensus exists regarding which endometrial population represents the stem/progenitor cell fraction in terms of in vivo stem cell activity. We have previously reported that human endometrial side population cells (ESP), but not endometrial main population cells (EMP), exhibit stem cell-like properties, including in vivo reconstitution of endometrium-like tissues when xenotransplanted into immunodeficient mice. The reconstitution efficiency, however, was low presumably because ESP cells alone could not provide a sufficient microenvironment (niche) to support their stem cell activity. The objective of this study was to establish a novel in vivo endometrial stem cell assay employing cell tracking and tissue reconstitution systems and to examine the stem cell properties of ESP through use of this assay. Methodology/Principal Findings ESP and EMP cells isolated from whole endometrial cells were infected with lentivirus to express tandem Tomato (TdTom), a red fluorescent protein. They were mixed with unlabeled whole endometrial cells and then transplanted under the kidney capsule of ovariectomized immunodeficient mice. These mice were treated with estradiol and progesterone for eight weeks and nephrectomized. All of the grafts reconstituted endometrium-like tissues under the kidney capsules. Immunofluorescence revealed that TdTom-positive cells were significantly more abundant in the glandular, stromal, and endothelial cells of the reconstituted endometrium in mice transplanted with TdTom-labeled ESP cells than those with TdTom-labeled EMP cells. Conclusions/Significance We have established a novel in vivo endometrial stem cell assay in which multi-potential differentiation can be identified through cell tracking during in vivo endometrial tissue reconstitution. Using this assay, we demonstrated that ESP cells differentiated into multiple endometrial lineages in the niche provided by whole endometrial cells, indicating that ESP cells are genuine endometrial stem/progenitor cells. PMID:23226538
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Electrostatic potential map modelling with COSY Infinity
NASA Astrophysics Data System (ADS)
Maloney, J. A.; Baartman, R.; Planche, T.; Saminathan, S.
2016-06-01
COSY Infinity (Makino and Berz, 2005) is a differential-algebra based simulation code which allows accurate calculation of transfer maps to arbitrary order. COSY's existing internal procedures were modified to allow electrostatic elements to be specified using an array of field potential data from the midplane. Additionally, a new procedure was created allowing electrostatic elements and their fringe fields to be specified by an analytic function. This allows greater flexibility in accurately modelling electrostatic elements and their fringe fields. Applied examples of these new procedures are presented including the modelling of a shunted electrostatic multipole designed with OPERA, a spherical electrostatic bender, and the effects of different shaped apertures in an electrostatic beam line.
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Electrostatic complementarity at protein/protein interfaces.
McCoy, A J; Chandana Epa, V; Colman, P M
1997-05-02
Calculation of the electrostatic potential of protein-protein complexes has led to the general assertion that protein-protein interfaces display "charge complementarity" and "electrostatic complementarity". In this study, quantitative measures for these two terms are developed and used to investigate protein-protein interfaces in a rigorous manner. Charge complementarity (CC) was defined using the correlation of charges on nearest neighbour atoms at the interface. All 12 protein-protein interfaces studied had insignificantly small CC values. Therefore, the term charge complementarity is not appropriate for the description of protein-protein interfaces when used in the sense measured by CC. Electrostatic complementarity (EC) was defined using the correlation of surface electrostatic potential at protein-protein interfaces. All twelve protein-protein interfaces studied had significant EC values, and thus the assertion that protein-protein association involves surfaces with complementary electrostatic potential was substantially confirmed. The term electrostatic complementarity can therefore be used to describe protein-protein interfaces when used in the sense measured by EC. Taken together, the results for CC and EC demonstrate the relevance of the long-range effects of charges, as described by the electrostatic potential at the binding interface. The EC value did not partition the complexes by type such as antigen-antibody and proteinase-inhibitor, as measures of the geometrical complementarity at protein-protein interfaces have done. The EC value was also not directly related to the number of salt bridges in the interface, and neutralisation of these salt bridges showed that other charges also contributed significantly to electrostatic complementarity and electrostatic interactions between the proteins. Electrostatic complementarity as defined by EC was extended to investigate the electrostatic similarity at the surface of influenza virus neuraminidase where the epitopes of two monoclonal antibodies, NC10 and NC41, overlap. Although NC10 and NC41 both have quite high values of EC for their interaction with neuraminidase, the similarity in electrostatic potential generated by the two on the overlapping region of the epitopes is insignificant. Thus, it is possible for two antibodies to recognise the electrostatic surface of a protein in dissimilar ways.
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Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary
2014-03-25
The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.
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Sah, Chitranjan; Yadav, Ajit Kumar; Venkataramani, Sugumar
2018-06-21
Computational studies on five-membered heterocycles with single heteroatom and their isomeric dehydro-borole 1a-1c, cyclopentadiene 2a-2c, pyrrole 3a-3c, furan 4b-4c, phosphole 5a-5c, and thiophene 6b-6c radicals have been carried out. Geometrical aspects through ground state electronic structures and stability aspects using bond dissociation energies (BDE) and radical stabilization energies (RSE) have been envisaged in this regard. Spin densities, electrostatic potentials (ESP), and natural bond orbital (NBO) analysis unveiled the extent of spin delocalization. The estimated nucleus-independent chemical shifts (NICS) values revealed the difference in aromaticity characteristics of radicals. Particularly the heteroatom centered radicals exhibit odd electron π-delocalized systems with a quasi-antiaromatic character. Various factors such as, the relative position of the radical center with respect to heteroatoms, resonance, ring strain and orbital interactions influence the stability that follows the order: heteroatom centered > β-centered > α-centered radicals. Among the influences of various factors, we confirmed the existence of a competition between delocalization and the ring strain, and the interplay of both decides the overall stability order.
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Submolecular Gates Self-Assemble for Hot-Electron Transfer in Proteins.
Filip-Granit, Neta; Goldberg, Eran; Samish, Ilan; Ashur, Idan; van der Boom, Milko E; Cohen, Hagai; Scherz, Avigdor
2017-07-27
Redox reactions play key roles in fundamental biological processes. The related spatial organization of donors and acceptors is assumed to undergo evolutionary optimization facilitating charge mobilization within the relevant biological context. Experimental information from submolecular functional sites is needed to understand the organization strategies and driving forces involved in the self-development of structure-function relationships. Here we exploit chemically resolved electrical measurements (CREM) to probe the atom-specific electrostatic potentials (ESPs) in artificial arrays of bacteriochlorophyll (BChl) derivatives that provide model systems for photoexcited (hot) electron donation and withdrawal. On the basis of computations we show that native BChl's in the photosynthetic reaction center (RC) self-assemble at their ground-state as aligned gates for functional charge transfer. The combined computational and experimental results further reveal how site-specific polarizability perpendicular to the molecular plane enhances the hot-electron transport. Maximal transport efficiency is predicted for a specific, ∼5 Å, distance above the center of the metalized BChl, which is in remarkably close agreement with the distance and mutual orientation of corresponding native cofactors. These findings provide new metrics and guidelines for analysis of biological redox centers and for designing charge mobilizing machines such as artificial photosynthesis.
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ERIC Educational Resources Information Center
White, Michael
2011-01-01
While press materials, are widely used both as an ESP materials resource and as a research source by ESP practitioners, press headlines in English confront the Non Native Speaker (NNS) and to some extent the Native Speaker (NS) with a notorious paradox: headlines are crafted to raise communication potential and yet, rather than communicate, they…
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ERIC Educational Resources Information Center
Schonborn, Konrad; Host, Gunnar; Palmerius, Karljohan
2010-01-01
To help in interpreting the polarity of a molecule, charge separation can be visualized by mapping the electrostatic potential at the van der Waals surface using a color gradient or by indicating positive and negative regions of the electrostatic potential using different colored isosurfaces. Although these visualizations capture the molecular…
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Osypov, Alexander A; Krutinin, Gleb G; Krutinina, Eugenia A; Kamzolova, Svetlana G
2012-04-01
Electrostatic properties of genome DNA are important to its interactions with different proteins, in particular, related to transcription. DEPPDB - DNA Electrostatic Potential (and other Physical) Properties Database - provides information on the electrostatic and other physical properties of genome DNA combined with its sequence and annotation of biological and structural properties of genomes and their elements. Genomes are organized on taxonomical basis, supporting comparative and evolutionary studies. Currently, DEPPDB contains all completely sequenced bacterial, viral, mitochondrial, and plastids genomes according to the NCBI RefSeq, and some model eukaryotic genomes. Data for promoters, regulation sites, binding proteins, etc., are incorporated from established DBs and literature. The database is complemented by analytical tools. User sequences calculations are available. Case studies discovered electrostatics complementing DNA bending in E.coli plasmid BNT2 promoter functioning, possibly affecting host-environment metabolic switch. Transcription factors binding sites gravitate to high potential regions, confirming the electrostatics universal importance in protein-DNA interactions beyond the classical promoter-RNA polymerase recognition and regulation. Other genome elements, such as terminators, also show electrostatic peculiarities. Most intriguing are gene starts, exhibiting taxonomic correlations. The necessity of the genome electrostatic properties studies is discussed.
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Długosz, Maciej; Trylska, Joanna
2008-01-01
We present a method for describing and comparing global electrostatic properties of biomolecules based on the spherical harmonic decomposition of electrostatic potential data. Unlike other approaches our method does not require any prior three dimensional structural alignment. The electrostatic potential, given as a volumetric data set from a numerical solution of the Poisson or Poisson–Boltzmann equation, is represented with descriptors that are rotation invariant. The method can be applied to large and structurally diverse sets of biomolecules enabling to cluster them according to their electrostatic features. PMID:18624502
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NASA Astrophysics Data System (ADS)
Srivastava, Mayuri; Singh, N. P.; Yadav, R. A.
2014-08-01
Vibrational spectrum of Pantothenic acid has been investigated using experimental IR and Raman spectroscopies and density functional theory methods available with the Gaussian 09 software. Vibrational assignments of the observed IR and Raman bands have been proposed in light of the results obtained from computations. In order to assign the observed IR and Raman frequencies the potential energy distributions (PEDs) have also been computed using GAR2PED software. Optimized geometrical parameters suggest that the overall symmetry of the molecule is C1. The molecule is found to possess eight conformations. Conformational analysis was carried out to obtain the most stable configuration of the molecule. In the present paper the vibrational features of the lowest energy conformer C-I have been studied. The two methyl groups have slightly distorted symmetries from C3V. The acidic Osbnd H bond is found to be the smallest one. To investigate molecular stability and bond strength we have used natural bond orbital analysis (NBO). Charge transfer occurs in the molecule have been shown by the calculated highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energies. The mapping of electron density iso-surface with electrostatic potential (ESP), has been carried out to get the information about the size, shape, charge density distribution and site of chemical reactivity of the molecule.
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Diagnostic potential of endotoxin scattering photometry for sepsis and septic shock.
Shimizu, Tomoharu; Obata, Toru; Sonoda, Hiromichi; Akabori, Hiroya; Miyake, Tohru; Yamamoto, Hiroshi; Tabata, Takahisa; Eguchi, Yutaka; Tani, Tohru
2013-12-01
Endotoxin scattering photometry (ESP) is a novel Limulus amebocyte lysate (LAL) assay that uses a laser light-scattering particle-counting method. In the present study, we compared ESP, standard turbidimetric LAL assay, and procalcitonin assay for the evaluation of sepsis after emergency gastrointestinal surgery. A total of 174 samples were collected from 40 adult patients undergoing emergency gastrointestinal surgery and 10 patients with colorectal cancer undergoing elective surgery as nonseptic controls. Plasma endotoxin levels were measured with ESP and turbidimetric LAL assay, and plasma procalcitonin levels were assessed with a standard procalcitonin assay. Plasma endotoxin and procalcitonin levels increased corresponding to the degree of sepsis. Endotoxin scattering photometry significantly discriminated between patients with or without septic shock: sensitivity, 81.1%; specificity, 76.6%; positive predictive value, 48.4%; negative predictive value, 93.8%; and accuracy, 77.6%. The area under the receiver operating characteristic curve for septic shock with the ESP assay (endotoxin cutoff value, 23.8 pg/mL) was 0.8532 ± 0.0301 (95% confidence interval, 0.7841-0.9030; P < 0.0001). The predictive power of ESP was superior to that of turbidimetric assay (difference, 0.1965 ± 0.0588; 95% confidence interval, 0.0812-0.3117; P = 0.0008). There was no significant difference in predictive power between ESP and procalcitonin assay. Endotoxin scattering photometry also discriminated between patients with and without sepsis. Area under the receiver operating characteristic curve analysis showed that ESP had the best predictive power for diagnosing sepsis. In conclusion, compared with turbidimetric LAL assay, ESP more sensitively detected plasma endotoxin and significantly discriminated between sepsis and septic shock in patients undergoing gastrointestinal emergency surgery.
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The electrostatic interaction is a critical component of intermolecular interactions in biological processes. Rapid methods for the computation and characterization of the molecular electrostatic potential (MEP) that segment the molecular charge distribution and replace this cont...
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Zhitnikova, M Y; Shestopalova, A V
2017-11-01
The structural adjustments of the sugar-phosphate DNA backbone (switching of the γ angle (O5'-C5'-C4'-C3') from canonical to alternative conformations and/or C2'-endo → C3'-endo transition of deoxyribose) lead to the sequence-specific changes in accessible surface area of both polar and non-polar atoms of the grooves and the polar/hydrophobic profile of the latter ones. The distribution of the minor groove electrostatic potential is likely to be changing as a result of such conformational rearrangements in sugar-phosphate DNA backbone. Our analysis of the crystal structures of the short free DNA fragments and calculation of their electrostatic potentials allowed us to determine: (1) the number of classical and alternative γ angle conformations in the free B-DNA; (2) changes in the minor groove electrostatic potential, depending on the conformation of the sugar-phosphate DNA backbone; (3) the effect of the DNA sequence on the minor groove electrostatic potential. We have demonstrated that the structural adjustments of the DNA double helix (the conformations of the sugar-phosphate backbone and the minor groove dimensions) induce changes in the distribution of the minor groove electrostatic potential and are sequence-specific. Therefore, these features of the minor groove sizes and distribution of minor groove electrostatic potential can be used as a signal for recognition of the target DNA sequence by protein in the implementation of the indirect readout mechanism.
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NASA Astrophysics Data System (ADS)
Ghosh, Uddipta; Chakraborty, Suman
2016-06-01
In this study, we attempt to bring out a generalized formulation for electro-osmotic flows over inhomogeneously charged surfaces in presence of non-electrostatic ion-ion interactions. To this end, we start with modified electro-chemical potential of the individual species and subsequently use it to derive modified Nernst-Planck equation accounting for the ionic fluxes generated because of the presence of non-electrostatic potential. We establish what we refer to as the Poisson-Helmholtz-Nernst-Planck equations, coupled with the Navier-Stokes equations, to describe the complete transport process. Our analysis shows that the presence of non-electrostatic interactions between the ions results in an excess body force on the fluid, and modifies the osmotic pressure as well, which has hitherto remained unexplored. We further apply our analysis to a simple geometry, in an effort to work out the Smoluchowski slip velocity for thin electrical double layer limits. To this end, we employ singular perturbation and develop a general framework for the asymptotic analysis. Our calculations reveal that the final expression for slip velocity remains the same as that without accounting for non-electrostatic interactions. However, the presence of non-electrostatic interactions along with ion specificity can significantly change the quantitative behavior of Smoluchowski slip velocity. We subsequently demonstrate that the presence of non-electrostatic interactions may significantly alter the effective interfacial potential, also termed as the "Zeta potential." Our analysis can potentially act as a guide towards the prediction and possibly quantitative determination of the implications associated with the existence of non-electrostatic potential, in an electrokinetic transport process.
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2016-04-01
2 Fig. 2 Electrostatic potential map of AMDNNM: a) without and b) with molecule overlay...3 Fig. 3 Electrostatic potential map of BAFDAONAB: a) without and b) with molecule...overlay ....................................................................................4 Fig. 4 Electrostatic potential map of BNFDAONAB: a) without
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Linear energy relationships for the octahedral preference of Mg, Ca and transition metal ions.
Pontikis, George; Borden, James; Martínek, Václav; Florián, Jan
2009-04-16
The geometry, atomic charges, force constants, and relative energies of the symmetric and distorted M(2+)(H(2)O)(4)(F(-))(2), M(3+)(H(2)O)(4)(F(-))(2), M(2+)(H(2)O)(3)(F(-))(2), and M(3+)(H(2)O)(3)(F(-))(2) metal complexes, M = Mg, Ca, Co, Cu, Fe, Mn, Ni, Zn, Cr, V, were calculated by using the B3LYP/TZVP density functional method in both gas phase and aqueous solution, modeled using the polarized continuum model. The deformation energy associated with moving one water ligand 12 degrees from the initial "octahedral" arrangement, in which all O-M-O, O-M-F, and F-M-F angles are either 90 degrees or 180 degrees, was calculated to examine the angular ligand flexibility. For all M(2+)(H(2)O)(4)(F(-))(2) complexes, this distortion increased the energy of the complex in proportion to the electrostatic potential-derived (ESP) charge of the metal, and in proportion to D(-10), where D is the distance from the distorted ligand to its closest neighbor. The octahedral stability was further examined by calculating the energies for the removal of a water ligand from the octahedral complex to form a square-pyramidal or trigonal-bipyramidal complex. The octahedral preference, defined as the negative of the corresponding binding energy of the ligand, was found to linearly correlate with the ESP charge of the metal in both the gas phase and aqueous solution. The obtained results indicate that quantum-mechanical covalent effects are of secondary importance for both the flexibility and the octahedral preference of M(2+)(H(2)O)(4)(F(-))(2) and M(3+)(H(2)O)(4)(F(-))(2) complexes. This conclusion and supporting data are important for the development of consistent molecular mechanical force fields of the studied metal ions.
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2016-04-01
dioxabicyclo(3:3:0)octan-2-one molecule .............................................1 Fig. 2 Electrostatic potential map of 5,7-dinitro-5,7-diaza-1,3...the impact sensitivities, the electrostatic maps on the 0.001 isosurfaces were generated with the scalar range of the electrostatic surface potential... Electrostatic potential map of 5,7-dinitro-5,7-diaza-1,3-dioxabicyclo(3:3:0)octan-2- one, a) with and b-c) without molecule overlay. Image c) shows the opposite
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Electrostatic potential of B-DNA: effect of interionic correlations.
Gavryushov, S; Zielenkiewicz, P
1998-01-01
Modified Poisson-Boltzmann (MPB) equations have been numerically solved to study ionic distributions and mean electrostatic potentials around a macromolecule of arbitrarily complex shape and charge distribution. Results for DNA are compared with those obtained by classical Poisson-Boltzmann (PB) calculations. The comparisons were made for 1:1 and 2:1 electrolytes at ionic strengths up to 1 M. It is found that ion-image charge interactions and interionic correlations, which are neglected by the PB equation, have relatively weak effects on the electrostatic potential at charged groups of the DNA. The PB equation predicts errors in the long-range electrostatic part of the free energy that are only approximately 1.5 kJ/mol per nucleotide even in the case of an asymmetrical electrolyte. In contrast, the spatial correlations between ions drastically affect the electrostatic potential at significant separations from the macromolecule leading to a clearly predicted effect of charge overneutralization. PMID:9826596
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The Poisson-Helmholtz-Boltzmann model.
Bohinc, K; Shrestha, A; May, S
2011-10-01
We present a mean-field model of a one-component electrolyte solution where the mobile ions interact not only via Coulomb interactions but also through a repulsive non-electrostatic Yukawa potential. Our choice of the Yukawa potential represents a simple model for solvent-mediated interactions between ions. We employ a local formulation of the mean-field free energy through the use of two auxiliary potentials, an electrostatic and a non-electrostatic potential. Functional minimization of the mean-field free energy leads to two coupled local differential equations, the Poisson-Boltzmann equation and the Helmholtz-Boltzmann equation. Their boundary conditions account for the sources of both the electrostatic and non-electrostatic interactions on the surface of all macroions that reside in the solution. We analyze a specific example, two like-charged planar surfaces with their mobile counterions forming the electrolyte solution. For this system we calculate the pressure between the two surfaces, and we analyze its dependence on the strength of the Yukawa potential and on the non-electrostatic interactions of the mobile ions with the planar macroion surfaces. In addition, we demonstrate that our mean-field model is consistent with the contact theorem, and we outline its generalization to arbitrary interaction potentials through the use of a Laplace transformation. © EDP Sciences / Società Italiana di Fisica / Springer-Verlag 2011
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Ionic strength independence of charge distributions in solvation of biomolecules
NASA Astrophysics Data System (ADS)
Virtanen, J. J.; Sosnick, T. R.; Freed, K. F.
2014-12-01
Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other.
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Advanced Clinical Decision Support for Vaccine Adverse Event Detection and Reporting.
Baker, Meghan A; Kaelber, David C; Bar-Shain, David S; Moro, Pedro L; Zambarano, Bob; Mazza, Megan; Garcia, Crystal; Henry, Adam; Platt, Richard; Klompas, Michael
2015-09-15
Reporting of adverse events (AEs) following vaccination can help identify rare or unexpected complications of immunizations and aid in characterizing potential vaccine safety signals. We developed an open-source, generalizable clinical decision support system called Electronic Support for Public Health-Vaccine Adverse Event Reporting System (ESP-VAERS) to assist clinicians with AE detection and reporting. ESP-VAERS monitors patients' electronic health records for new diagnoses, changes in laboratory values, and new allergies following vaccinations. When suggestive events are found, ESP-VAERS sends the patient's clinician a secure electronic message with an invitation to affirm or refute the message, add comments, and submit an automated, prepopulated electronic report to VAERS. High-probability AEs are reported automatically if the clinician does not respond. We implemented ESP-VAERS in December 2012 throughout the MetroHealth System, an integrated healthcare system in Ohio. We queried the VAERS database to determine MetroHealth's baseline reporting rates from January 2009 to March 2012 and then assessed changes in reporting rates with ESP-VAERS. In the 8 months following implementation, 91 622 vaccinations were given. ESP-VAERS sent 1385 messages to responsible clinicians describing potential AEs. Clinicians opened 1304 (94.2%) messages, responded to 209 (15.1%), and confirmed 16 for transmission to VAERS. An additional 16 high-probability AEs were sent automatically. Reported events included seizure, pleural effusion, and lymphocytopenia. The odds of a VAERS report submission during the implementation period were 30.2 (95% confidence interval, 9.52-95.5) times greater than the odds during the comparable preimplementation period. An open-source, electronic health record-based clinical decision support system can increase AE detection and reporting rates in VAERS. © The Author 2015. Published by Oxford University Press on behalf of the Infectious Diseases Society of America. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.
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Iyoda, Sunao; Izumiya, Hidemasa; Watanabe, Haruo; Ohnishi, Makoto; Terajima, Jun
2013-01-01
Enterohemorrhagic Escherichia coli (EHEC) Sakai strain encodes two homologous type III effectors, EspO1-1 and EspO1-2. These EspO1s have amino acid sequence homology with Shigella OspE, which targets integrin-linked kinase to stabilize formation of focal adhesions (FAs). Like OspE, EspO1-1 was localized to FAs in EHEC-infected cells, but EspO1-2 was localized in the cytoplasm. An EHEC ΔespO1-1ΔespO1-2 double mutant induced cell rounding and FA loss in most of infected cells, but neither the ΔespO1-1 nor ΔespO1-2 single mutant did. These results suggested that EspO1-2 functioned in the cytoplasm by a different mechanism from EspO1-1 and OspE. Since several type III effectors modulate Rho GTPase, which contributes to FA formation, we investigated whether EspO1-2 modulates the function of these type III effectors. We identified a direct interaction between EspO1-2 and EspM2, which acts as a RhoA guanine nucleotide exchange factor. Upon ectopic co-expression, EspO1-2 co-localized with EspM2 in the cytoplasm and suppressed EspM2-mediated stress fiber formation. Consistent with these findings, an ΔespO1-1ΔespO1-2ΔespM2 triple mutant did not induce cell rounding in epithelial cells. These results indicated that EspO1-2 interacted with EspM2 to regulate EspM2-mediated RhoA activity and stabilize FA formation during EHEC infection. PMID:23409096
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Dutta, Saheb; Choudhury, Kaberi; Banik, Sindrila Dutta; Nandi, Nilashis
2014-03-01
The present work is aimed at understanding the origin of the difference in the molecular organization of the active site nanospaces of the class I and class II aminoacyl tRNA synthetases (aaRSs) which are tunnel-like structures. The active site encloses the cognate amino acid (AA) and the adenosine triphosphate (ATP) to carry out aminoacylation reaction. Comparison of the structures of the active site of the class I and class II (aaRSs) shows that the nanodimensional tunnels are curved in opposite directions in the two classes. We investigated the origin of this difference using quantum mechanical computation of electrostatic potential (ESP) of substrates, surrounding residues and ions, using Atoms in Molecule (AIM) Theory and charge population analysis. We show that the difference is principally due to the variation in the spatial charge distribution of ATP in the two classes which correspond to extended and bent conformations of ATP. The present computation shows that the most feasible pathway for nucleophilic attack to alphaP is oppositely directed for class I and class II aaRSs. The available crystal structures show that the cognate AA is indeed located along the channel favorable for nucleophilic attack as predicted by the ESP analysis. It is also shown that the direction of the channel changes its orientation when the orientation of ATP is changed from extended to a bent like structure. We further used the AIM theory to confirm the direction of the approach of AA in each case and the results corroborate the results from the ESP analysis. The opposite curvatures of the active site nanospaces in class I and class II aaRSs are related with the influence of the charge distributions of the extended and bent conformations of ATP, respectively. The results of the computation of electrostatic potential by successive addition of active site residues show that their roles on the reaction are similar in both classes despite the difference in the organization of the active sites of class I and class II aaRSs. The difference in mechanism in two classes as pointed out in recent study (S. Dutta Banik and N. Nandi, J. Biomol. Struct. Dyn. 30, 701 (2012)) is related with the fact that the relative arrangement of the ATP with respect to the AA is opposite in class I and class II aaRSs as explained in the present work. The charge population difference between the reacting centers (which are the alphaP atom of ATP (q(p)) and the attacking oxygen atom of carboxylic acid group (q(o)), respectively) denoted by delta(q), is a measure of the propensity of nucleophilic attack. The population analysis of the substrate AA shows that a non-negligible difference exists between the attacking oxygens of AA in class I (syn) and in class II (anti) which is one reason for the lower value of delta(q) in class II relative to class I. The population analysis of the AA, ATP, Mg+2 ions and active site residues shows that the difference in delta(q) values of the two classes is substantially reduced. When ions and residues are considered. Thus, the bent state of ATP, Mg+2 ions and active site residues complements it cognate AA to carry out the nucleophilic reaction in class I as efficiently as occurs in class I (with the extended state of ATP, single Mg+2 ion and active site residues). This could be one reason for the two different conformations of ATP in the two classes. The mutual arrangements of AA and ATP in each aaRS are guided by the spatial charge distribution of ATP (extended and bent). The present work shows that the construction of nanospace complements the arrangement of the substrate (AA and ATP).
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Evaluation of air-liquid interface exposure systems for in vitro ...
Exposure of cells to airborne pollutants at the air-liquid interface (ALI) is a more realistic approach than exposures of submerged cells. The published literature, however, describes irreproducible and/or unrealistic experimental conditions using ALI systems. We have compared five ALI systems for their ability to deliver both particulate matter (PM) and gases to cells cultured on porous membrane inserts. The ALI systems use different mechanisms to deliver pollutants to the inserts: diffusion, sedimentation, electrostatic precipitation (ESP), and thermophoresis (THP). We used fluorescent polystyrene latex spheres (PSLs) as a surrogate for PM to assess the efficacy of particle deposition in each system. PM loading in each insert was determined by dissolving the PSLs in ethyl acetate and measuring the fluorescence. Results show that using ESP as an external force enhances deposition of 50-nm PSLs by 5.5-fold and 11-fold for 1-µm PSLs when compared to diffusion alone. Similarly, THP enhances deposition of 50-nm and 1-µm PSLs by 4.5-fold and 2.7-fold, respectively. The interaction of ozone with an indigo dye on the surface of the insert showed that diffusion alone permitted gas-cell interaction. For each system there were various design and operational factors, such as the flow rate, surface materials and flow path geometry that adversely affected performance. Increased flow rates correlated with increased efficacy of the systems to deliver the gas to the inserts.
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Probing lipid membrane electrostatics
NASA Astrophysics Data System (ADS)
Yang, Yi
The electrostatic properties of lipid bilayer membranes play a significant role in many biological processes. Atomic force microscopy (AFM) is highly sensitive to membrane surface potential in electrolyte solutions. With fully characterized probe tips, AFM can perform quantitative electrostatic analysis of lipid membranes. Electrostatic interactions between Silicon nitride probes and supported zwitterionic dioleoylphosphatidylcholine (DOPC) bilayer with a variable fraction of anionic dioleoylphosphatidylserine (DOPS) were measured by AFM. Classical Gouy-Chapman theory was used to model the membrane electrostatics. The nonlinear Poisson-Boltzmann equation was numerically solved with finite element method to provide the potential distribution around the AFM tips. Theoretical tip-sample electrostatic interactions were calculated with the surface integral of both Maxwell and osmotic stress tensors on tip surface. The measured forces were interpreted with theoretical forces and the resulting surface charge densities of the membrane surfaces were in quantitative agreement with the Gouy-Chapman-Stern model of membrane charge regulation. It was demonstrated that the AFM can quantitatively detect membrane surface potential at a separation of several screening lengths, and that the AFM probe only perturbs the membrane surface potential by <2%. One important application of this technique is to estimate the dipole density of lipid membrane. Electrostatic analysis of DOPC lipid bilayers with the AFM reveals a repulsive force between the negatively charged probe tips and the zwitterionic lipid bilayers. This unexpected interaction has been analyzed quantitatively to reveal that the repulsion is due to a weak external field created by the internai membrane dipole moment. The analysis yields a dipole moment of 1.5 Debye per lipid with a dipole potential of +275 mV for supported DOPC membranes. This new ability to quantitatively measure the membrane dipole density in a noninvasive manner will be useful in identifying the biological effects of the dipole potential. Finally, heterogeneous model membranes were studied with fluid electric force microscopy (FEFM). Electrostatic mapping was demonstrated with 50 nm resolution. The capabilities of quantitative electrostatic measurement and lateral charge density mapping make AFM a unique and powerful probe of membrane electrostatics.
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The involvement of the cysteine proteases of Clonorchis sinensis metacercariae in excystment.
Li, Shunyu; Chung, Young-Bae; Chung, Byung-Suk; Choi, Min-Ho; Yu, Jae-Ran; Hong, Sung-Tae
2004-05-01
The effects of trypsin, bile, trypsin-bile, pepsin, dithiothreitol (DTT) and metacercarial excretory-secretory product (ESP) on the in vitro excystment of Clonorchis sinensis metacercariae were investigated. The majority of metacercariae excysted immediately in trypsin-bile in PBS solution, a process which was complete after 30 min of incubation. When incubated in metacercarial ESP in PBS, excystment was potentiated in the presence of 5 mM DTT, but was inhibited dose-dependently by a cysteine protease inhibitor, iodoacetic acid. Two active protease bands of 28 and 40 kDa were identified in the ESP of metacercariae by gelatin substrate SDS-PAGE. Scanning electron microscopy demonstrated that the larvae in solutions of DTT and ESP migrated through a small hole on the metacercarial wall, whereas larvae were liberated by entire wall disruption in trypsin solution. These results suggest that trypsin is a major extrinsic factor of the rapid excystment of C. sinensis metacercariae, and that endogenous cysteine proteases are also involved in metacercarial excystment. Copyright 2004 Springer-Verlag
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Numerical Investigation of Two-Phase Flows With Charged Droplets in Electrostatic Field
NASA Technical Reports Server (NTRS)
Kim, Sang-Wook
1996-01-01
A numerical method to solve two-phase turbulent flows with charged droplets in an electrostatic field is presented. The ensemble-averaged Navier-Stokes equations and the electrostatic potential equation are solved using a finite volume method. The transitional turbulence field is described using multiple-time-scale turbulence equations. The equations of motion of droplets are solved using a Lagrangian particle tracking scheme, and the inter-phase momentum exchange is described by the Particle-In-Cell scheme. The electrostatic force caused by an applied electrical potential is calculated using the electrostatic field obtained by solving a Laplacian equation and the force exerted by charged droplets is calculated using the Coulombic force equation. The method is applied to solve electro-hydrodynamic sprays. The calculated droplet velocity distributions for droplet dispersions occurring in a stagnant surrounding are in good agreement with the measured data. For droplet dispersions occurring in a two-phase flow, the droplet trajectories are influenced by aerodynamic forces, the Coulombic force, and the applied electrostatic potential field.
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AESOP: A Python Library for Investigating Electrostatics in Protein Interactions.
Harrison, Reed E S; Mohan, Rohith R; Gorham, Ronald D; Kieslich, Chris A; Morikis, Dimitrios
2017-05-09
Electric fields often play a role in guiding the association of protein complexes. Such interactions can be further engineered to accelerate complex association, resulting in protein systems with increased productivity. This is especially true for enzymes where reaction rates are typically diffusion limited. To facilitate quantitative comparisons of electrostatics in protein families and to describe electrostatic contributions of individual amino acids, we previously developed a computational framework called AESOP. We now implement this computational tool in Python with increased usability and the capability of performing calculations in parallel. AESOP utilizes PDB2PQR and Adaptive Poisson-Boltzmann Solver to generate grid-based electrostatic potential files for protein structures provided by the end user. There are methods within AESOP for quantitatively comparing sets of grid-based electrostatic potentials in terms of similarity or generating ensembles of electrostatic potential files for a library of mutants to quantify the effects of perturbations in protein structure and protein-protein association. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.
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Functional analysis of the EspR binding sites upstream of espR in Mycobacterium tuberculosis.
Cao, Guangxiang; Howard, Susan T; Zhang, Peipei; Hou, Guihua; Pang, Xiuhua
2013-11-01
The ESX-1 secretion system exports substrate proteins into host cells and is crucial for the pathogenesis of Mycobacterium tuberculosis. EspR is one of the characterized transcriptional regulators that modulates the ESX-1 system by binding the conserved EspR binding sites in the promoter of espA, the encoding gene of EspA, which is also a substrate protein of the ESX-1 system and is required for the ESX-1 activity. EspR is autoregulatory and conserved EspR binding sites are present upstream of espR. In this study, we showed that these EspR sites had varying affinities for EspR, with site B being the strongest one. Point mutations of the DNA sequence at site B abolished binding of EspR to oligonucleotides containing site B alone or with other sites, further suggesting that site B is a major binding site for EspR. Complementation studies showed that constructs containing espR, and the upstream intergenic region fully restored espR expression in a ΔespR mutant strain. Although recombinant strains with mutations at more than one EspR site showed minimal differences in espR expression, reduced expression of other EspR target genes was observed, suggesting that slight changes in EspR levels can have downstream regulatory effects. These findings contribute to our understanding of the regulation of the ESX-1 system.
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PBEQ-Solver for online visualization of electrostatic potential of biomolecules.
Jo, Sunhwan; Vargyas, Miklos; Vasko-Szedlar, Judit; Roux, Benoît; Im, Wonpil
2008-07-01
PBEQ-Solver provides a web-based graphical user interface to read biomolecular structures, solve the Poisson-Boltzmann (PB) equations and interactively visualize the electrostatic potential. PBEQ-Solver calculates (i) electrostatic potential and solvation free energy, (ii) protein-protein (DNA or RNA) electrostatic interaction energy and (iii) pKa of a selected titratable residue. All the calculations can be performed in both aqueous solvent and membrane environments (with a cylindrical pore in the case of membrane). PBEQ-Solver uses the PBEQ module in the biomolecular simulation program CHARMM to solve the finite-difference PB equation of molecules specified by users. Users can interactively inspect the calculated electrostatic potential on the solvent-accessible surface as well as iso-electrostatic potential contours using a novel online visualization tool based on MarvinSpace molecular visualization software, a Java applet integrated within CHARMM-GUI (http://www.charmm-gui.org). To reduce the computational time on the server, and to increase the efficiency in visualization, all the PB calculations are performed with coarse grid spacing (1.5 A before and 1 A after focusing). PBEQ-Solver suggests various physical parameters for PB calculations and users can modify them if necessary. PBEQ-Solver is available at http://www.charmm-gui.org/input/pbeqsolver.
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Towards a Mobile Ecogenomic sensor: the Third Generation Environmental Sample Processor (3G-ESP).
NASA Astrophysics Data System (ADS)
Birch, J. M.; Pargett, D.; Jensen, S.; Roman, B.; Preston, C. M.; Ussler, W.; Yamahara, K.; Marin, R., III; Hobson, B.; Zhang, Y.; Ryan, J. P.; Scholin, C. A.
2016-02-01
Researchers are increasingly using one or more autonomous platforms to characterize ocean processes that change in both space and time. Conceptually, studying processes that change quickly both spatially and temporally seems relatively straightforward. One needs to sample in many locations synoptically over time, or follow a coherent water mass and sample it repeatedly. However, implementing either approach presents many challenges. For example, acquiring samples over days to weeks far from shore, without human intervention, requires multiple systems to work together seamlessly, and the level of autonomy, navigation and communications needed to conduct the work exposes the complexity of these requirements. We are addressing these challenges by developing a new generation of robotic systems that are primarily aimed at studies of microbial-mediated processes. As a step towards realizing this new capability, we have taken lessons learned from our second-generation Environmental Sample Processor (2G-ESP), a robotic microbiology "lab-in-a-can" and have re-engineered the system for use on a Tethys-class Long Range AUV (LRAUV). The new instrument is called the third-generation ESP (3G-ESP), and its integration with the LRAUV provides mobility and a persistent presence not seen before in microbial oceanography. The 3G-ESP autonomously filters a water sample and then either preserves that material for eventual return to a laboratory, or processes the sample in real-time for further downstream molecular analytical analyses. The 3G ESP modularizes hardware needed for the collection and preparation of a sample from subsequent molecular analyses by the use of self-contained "cartridges". Cartridges currently come in two forms: one for the preservation of a sample, and the other for onboard homogenization and handoff for downstream processing via one or more analytical devices. The 3G-ESP is designed as a stand-alone instrument, and thus could be deployed on a variety of platforms. This presentation will focus on results from early deployments of the prototype 3G-ESP/LRAUV, the challenges encountered in cartridge design, ESP/LRAUV integration, and operational capabilities that show the potential of mobile, ecogenomic sensors in the ocean sciences.
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Hydration effects on the electrostatic potential around tuftsin.
Valdeavella, C V; Blatt, H D; Yang, L; Pettitt, B M
1999-08-01
The electrostatic potential and component dielectric constants from molecular dynamics (MD) trajectories of tuftsin, a tetrapeptide with the amino acid sequence Thr-Lys-Pro-Arg in water and in saline solution are presented. The results obtained from the analysis of the MD trajectories for the total electrostatic potential at points on a grid using the Ewald technique are compared with the solution to the Poisson-Boltzmann (PB) equation. The latter was solved using several sets of dielectric constant parameters. The effects of structural averaging on the PB results were also considered. Solute conformational mobility in simulations gives rise to an electrostatic potential map around the solute dominated by the solute monopole (or lowest order multipole). The detailed spatial variation of the electrostatic potential on the molecular surface brought about by the compounded effects of the distribution of water and ions close to the peptide, solvent mobility, and solute conformational mobility are not qualitatively reproducible from a reparametrization of the input solute and solvent dielectric constants to the PB equation for a single structure or for structurally averaged PB calculations. Nevertheless, by fitting the PB to the MD electrostatic potential surfaces with the dielectric constants as fitting parameters, we found that the values that give the best fit are the values calculated from the MD trajectories. Implications of using such field calculations on the design of tuftsin peptide analogues are discussed.
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Krüger, Alejandra; Lucchesi, Paula M. A.; Sanso, A. Mariel; Etcheverría, Analía I.; Bustamante, Ana V.; Burgán, Julia; Fernández, Luciana; Fernández, Daniel; Leotta, Gerardo; Friedrich, Alexander W.; Padola, Nora L.; Rossen, John W. A.
2015-01-01
The Shiga-toxin producing Escherichia coli (STEC) may cause serious illness in human. Here we analyze O26:H11 strains known to be among the most reported STEC strains causing human infections. Genetic characterization of strains isolated from animal, food, and clinical specimens in Argentina showed that most carried either stx1a or stx2a subtypes. Interestingly, stx2a-positive O26:H11 rarely isolated from cattle in other countries showed to be an important proportion of O26:H11 strains circulating in cattle and food in our region. Seventeen percent of the isolates harbored more than one gene associated with antimicrobial resistance. In addition to stx, all strains contained the virulence genes eae-β, tir, efa, iha, espB, cif, espA, espF, espJ, nleA, nleB, nleC, and iss; and all except one contained ehxA, espP, and cba genes. On the other hand, toxB and espI genes were exclusively observed in stx2-positive isolates, whereas katP was only found in stx1a-positive isolates. Our results show that O26:H11 STEC strains circulating in Argentina, including those isolated from humans, cattle, and meat products, present a high pathogenic potential, and evidence that cattle can be a reservoir of O26:H11 strains harboring stx2a. PMID:26539413
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Krüger, Alejandra; Lucchesi, Paula M A; Sanso, A Mariel; Etcheverría, Analía I; Bustamante, Ana V; Burgán, Julia; Fernández, Luciana; Fernández, Daniel; Leotta, Gerardo; Friedrich, Alexander W; Padola, Nora L; Rossen, John W A
2015-01-01
The Shiga-toxin producing Escherichia coli (STEC) may cause serious illness in human. Here we analyze O26:H11 strains known to be among the most reported STEC strains causing human infections. Genetic characterization of strains isolated from animal, food, and clinical specimens in Argentina showed that most carried either stx 1a or stx 2a subtypes. Interestingly, stx 2a-positive O26:H11 rarely isolated from cattle in other countries showed to be an important proportion of O26:H11 strains circulating in cattle and food in our region. Seventeen percent of the isolates harbored more than one gene associated with antimicrobial resistance. In addition to stx, all strains contained the virulence genes eae-β, tir, efa, iha, espB, cif, espA, espF, espJ, nleA, nleB, nleC, and iss; and all except one contained ehxA, espP, and cba genes. On the other hand, toxB and espI genes were exclusively observed in stx 2-positive isolates, whereas katP was only found in stx 1a-positive isolates. Our results show that O26:H11 STEC strains circulating in Argentina, including those isolated from humans, cattle, and meat products, present a high pathogenic potential, and evidence that cattle can be a reservoir of O26:H11 strains harboring stx 2a.
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NASA Astrophysics Data System (ADS)
Kaivosoja, T.; Jalava, P. I.; Lamberg, H.; Virén, A.; Tapanainen, M.; Torvela, T.; Tapper, U.; Sippula, O.; Tissari, J.; Hillamo, R.; Hirvonen, M.-R.; Jokiniemi, J.
2013-10-01
The aim of this study was to compare four alternatives for providing decentralized energy production in small communities in terms of their flue gas emissions and toxicological properties of the emissions. In this study, two different size classes of boilers were examined and the use of fossil fuel oils was compared against wood fuels. The lowest PM1 emission, 0.1 mg MJ-1, was observed from small-scale light fuel oil combustion. In medium-scale wood combustion, PM1 emission values from a grate fired wood combustion boiler (10 MW) without particulate filtration were the highest (264 mg MJ-1) but were substantially reduced down to 0.6 mg MJ-1 due to the usage of an electrostatic precipitator (ESP). The wood combustion particles were mainly formed of potassium salts. In light fuel oil combustion, one of the main components in the particles was sulphate whereas in heavy fuel oil combustion also significant amounts of V and Ni were emitted. Pellet combustion produced the lowest PAH emissions. Overall, oil combustion produced higher amount of PAHs than wood combustion. This was indicated also as a higher cytotoxicity of the oil combustion samples when compared to those from wood combustion in the corresponding scale of boilers. However, when calculated on an equal mass basis, the particles collected after ESP were even more cytotoxic which can be explained by the altered chemical characteristics of the emissions in the ESP. Due to the variation in the emissions and in the toxicity of the emissions, we propose that in the long term, not only the emission levels but also the toxicity of the emissions should be taken into account in the regulations of the emission limits of the combustion plants.
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The enrichment behavior of natural radionuclides in pulverized oil shale-fired power plants.
Vaasma, Taavi; Kiisk, Madis; Meriste, Tõnis; Tkaczyk, Alan Henry
2014-12-01
The oil shale industry is the largest producer of NORM (Naturally Occurring Radioactive Material) waste in Estonia. Approximately 11-12 million tons of oil shale containing various amounts of natural radionuclides is burned annually in the Narva oil shale-fired power plants, which accounts for approximately 90% of Estonian electricity production. The radionuclide behavior characteristics change during the fuel combustion process, which redistributes the radionuclides between different ash fractions. Out of 24 operational boilers in the power plants, four use circulating fluidized bed (CFB) technology and twenty use pulverized fuel (PF) technology. Over the past decade, the PF boilers have been renovated, with the main objective to increase the efficiency of the filter systems. Between 2009 and 2012, electrostatic precipitators (ESP) in four PF energy blocks were replaced with novel integrated desulphurization technology (NID) for the efficient removal of fly ash and SO2 from flue gases. Using gamma spectrometry, activity concentrations and enrichment factors for the (238)U ((238)U, (226)Ra, (210)Pb) and (232)Th ((232)Th, (228)Ra) family radionuclides as well as (40)K were measured and analyzed in different PF boiler ash fractions. The radionuclide activity concentrations in the ash samples increased from the furnace toward the back end of the flue gas duct. The highest values in different PF boiler ash fractions were in the last field of the ESP and in the NID ash, where radionuclide enrichment factors were up to 4.2 and 3.3, respectively. The acquired and analyzed data on radionuclide activity concentrations in different PF boiler ashes (operating with an ESP and a NID system) compared to CFB boiler ashes provides an indication that changes in the fuel (oil shale) composition and boiler working parameters, as well as technological enhancements in Estonian oil shale fired power plants, have had a combined effect on the distribution patterns of natural radionuclides in the oil shale combustion products. Copyright © 2014 Elsevier Ltd. All rights reserved.
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Takahashi, Fumitake; Kida, Akiko; Shimaoka, Takayuki
2010-10-15
Although representative removal efficiencies of gaseous mercury for air pollution control devices (APCDs) are important to prepare more reliable atmospheric emission inventories of mercury, they have been still uncertain because they depend sensitively on many factors like the type of APCDs, gas temperature, and mercury speciation. In this study, representative removal efficiencies of gaseous mercury for several types of APCDs of municipal solid waste incineration (MSWI) were offered using a statistical method. 534 data of mercury removal efficiencies for APCDs used in MSWI were collected. APCDs were categorized as fixed-bed absorber (FA), wet scrubber (WS), electrostatic precipitator (ESP), and fabric filter (FF), and their hybrid systems. Data series of all APCD types had Gaussian log-normality. The average removal efficiency with a 95% confidence interval for each APCD was estimated. The FA, WS, and FF with carbon and/or dry sorbent injection systems had 75% to 82% average removal efficiencies. On the other hand, the ESP with/without dry sorbent injection had lower removal efficiencies of up to 22%. The type of dry sorbent injection in the FF system, dry or semi-dry, did not make more than 1% difference to the removal efficiency. The injection of activated carbon and carbon-containing fly ash in the FF system made less than 3% difference. Estimation errors of removal efficiency were especially high for the ESP. The national average of removal efficiency of APCDs in Japanese MSWI plants was estimated on the basis of incineration capacity. Owing to the replacement of old APCDs for dioxin control, the national average removal efficiency increased from 34.5% in 1991 to 92.5% in 2003. This resulted in an additional reduction of about 0.86Mg emission in 2003. Further study using the methodology in this study to other important emission sources like coal-fired power plants will contribute to better emission inventories. Copyright © 2010 Elsevier B.V. All rights reserved.
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Swanson, Sharon M.; Engle, Mark A.; Ruppert, Leslie F.; Affolter, Ronald H.; Jones, Kevin B.
2013-01-01
Samples of feed coal (FC), bottom ash (BA), economizer fly ash (EFA), and fly ash (FA) were collected from power plants in the Central Appalachian basin and Colorado Plateau to determine the partitioning of As, Cr, Hg, Pb, and Se in coal combustion products (CCPs). The Appalachian plant burns a high-sulfur (about 3.9 wt.%) bituminous coal from the Upper Pennsylvanian Pittsburgh coal bed and operates with electrostatic precipitators (ESPs), with flue gas temperatures of about 163 °C in the ESPs. At this plant, As, Pb, Hg, and Se have the greatest median concentrations in FA samples, compared to BA and EFA. A mass balance (not including the FGD process) suggests that the following percentages of trace elements are captured in FA: As (48%), Cr (58%), Pb (54%), Se (20%), and Hg (2%). The relatively high temperatures of the flue gas in the ESPs and low amounts of unburned C in FA (0.5% loss-on-ignition for FA) may have led to the low amount of Hg captured in FA. The Colorado Plateau plant burns a blend of three low-S (about 0.74 wt.%) bituminous coals from the Upper Cretaceous Fruitland Formation and operates with fabric filters (FFs). Flue gas temperatures in the baghouses are about 104 °C. The elements As, Cr, Pb, Hg, and Se have the greatest median concentrations in the fine-grained fly ash product (FAP) produced by cyclone separators, compared to the other CCPs at this plant. The median concentration of Hg in FA (0.0983 ppm) at the Colorado Plateau plant is significantly higher than that for the Appalachian plant (0.0315 ppm); this higher concentration is related to the efficiency of FFs in Hg capture, the relatively low temperatures of flue gas in the baghouses (particularly in downstream compartments), and the amount of unburned C in FA (0.29% loss-on-ignition for FA).
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A Paramagnetic Molecular Voltmeter
Surek, Jack T.; Thomas, David D.
2008-01-01
We have developed a general electron paramagnetic resonance (EPR) method to measure electrostatic potential at spin labels on proteins to millivolt accuracy. Electrostatic potential is fundamental to energy-transducing proteins like myosin, because molecular energy storage and retrieval is primarily electrostatic. Quantitative analysis of protein electrostatics demands a site-specific spectroscopic method sensitive to millivolt changes. Previous electrostatic potential studies on macromolecules fell short in sensitivity, accuracy and/or specificity. Our approach uses fast-relaxing charged and neutral paramagnetic relaxation agents (PRAs) to increase nitroxide spin label relaxation rate solely through collisional spin exchange. These PRAs were calibrated in experiments on small nitroxides of known structure and charge to account for differences in their relaxation efficiency. Nitroxide longitudinal (R1) and transverse (R2) relaxation rates were separated by applying lineshape analysis to progressive saturation spectra. The ratio of measured R1 increases for each pair of charged and neutral PRAs measures the shift in local PRA concentration due to electrostatic potential. Voltage at the spin label is then calculated using the Boltzmann equation. Measured voltages for two small charged nitroxides agree with Debye-Hückel calculations. Voltage for spin-labeled myosin fragment S1 also agrees with calculation based on the pK shift of the reacted cysteine. PMID:17964835
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NASA Technical Reports Server (NTRS)
Reiff, P. H.; Collin, H. L.; Craven, J. D.; Burch, J. L.; Winningham, J. D.
1988-01-01
The auroral electrostatic potential differences were determined from the particle distribution functions obtained nearly simultaneously above and below the auroral acceleration region by DE-1 at altitudes 9000-15,000 km and DE-2 at 400-800 km. Three independent techniques were used: (1) the peak energies of precipitating electrons observed by DE-2, (2) the widening of loss cones for upward traveling electrons observed by DE-1, and (3) the energies of upgoing ions observed by DE-1. The assumed parallel electrostatic potential difference calculated by the three methods was nearly the same. The results confirmed the hypothesis that parallel electrostatic fields of 1-10 kV potential drop at 1-2 earth radii altitude are an important source for auroral particle acceleration.
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Cakir, I; Soykan, U; Cetin, S; Karaboga, F; Zalaoglu, Y; Dogruer, M; Terzioglu, C; Yildirim, G
2014-11-11
The purpose of this multidisciplinary work is to characterize title compounds, p-acryloyloxybenzoyl chloride (ABC) and p-acryloyloxybenzoic acid (ABA) by means of experimental and theoretical evidences. As experimental research, Fourier transformation-infrared spectra (in the region 400-4000 cm(-1)) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz) are examined for spectroscopic properties belonging to the new synthesized compounds. Moreover, the compounds are investigated for antimicrobial activity against various microorganisms (Gram-positive and Gram-negative) by means of the visual inhibition zone technique on the agar media. The experimental results observed indicate that ABA exhibits more powerful inhibitors of microorganisms due to the presence of the hydroxyl group leading to higher reactive system, one of the most striking features of the paper. As for the theoretical studies, the optimized molecular structures, vibrational frequencies, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, atomic charges, thermodynamic properties at different temperature, 1H NMR chemical shifts by way of density functional theory (DFT) with the standard (B3LYP) methods at 6-311G++(d,p) basis set combination for the first time. According to findings, the 1H NMR chemical shifts and vibrational frequencies are obtained to be in good agreement with the suitable experimental results. Thus, it would be more precise to say that the calculation level chosen is powerful approach for understanding in the identification of the molecules investigated. At the same time, we determine the electrochemical characteristics belonging to the samples via the simulation of translation energy (HOMO-LUMO), molecular electrostatic potential (MEP) and electrostatic potential (ESP) investigations. It is observed that the strong intra-molecular charge transfer (ICT) appears between the donor and acceptor in the both compounds (especially ABA) due to the existence of the strong electronic donating groups and effective π-π* conjugated segments with high electronic donor ability for the electrophilic attack (intermolecular interactions). Copyright © 2014 Elsevier B.V. All rights reserved.
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Benchmarking quantum mechanical calculations with experimental NMR chemical shifts of 2-HADNT
NASA Astrophysics Data System (ADS)
Liu, Yuemin; Junk, Thomas; Liu, Yucheng; Tzeng, Nianfeng; Perkins, Richard
2015-04-01
In this study, both GIAO-DFT and GIAO-MP2 calculations of nuclear magnetic resonance (NMR) spectra were benchmarked with experimental chemical shifts. The experimental chemical shifts were determined experimentally for carbon-13 (C-13) of seven carbon atoms for the TNT degradation product 2-hydroxylamino-4,6-dinitrotoluene (2-HADNT). Quantum mechanics GIAO calculations were implemented using Becke-3-Lee-Yang-Parr (B3LYP) and other six hybrid DFT methods (Becke-1-Lee-Yang-Parr (B1LYP), Becke-half-and-half-Lee-Yang-Parr (BH and HLYP), Cohen-Handy-3-Lee-Yang-Parr (O3LYP), Coulomb-attenuating-B3LYP (CAM-B3LYP), modified-Perdew-Wang-91-Lee-Yang-Parr (mPW1LYP), and Xu-3-Lee-Yang-Parr (X3LYP)) which use the same correlation functional LYP. Calculation results showed that the GIAO-MP2 method gives the most accurate chemical shift values, and O3LYP method provides the best prediction of chemical shifts among the B3LYP and other five DFT methods. Three types of atomic partial charges, Mulliken (MK), electrostatic potential (ESP), and natural bond orbital (NBO), were also calculated using MP2/aug-cc-pVDZ method. A reasonable correlation was discovered between NBO partial charges and experimental chemical shifts of carbon-13 (C-13).
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Liu, Qing; Huang, Si-Yang; Yue, Dong-Mei; Wang, Jin-Lei; Wang, Yujian; Li, Xiangrui; Zhu, Xing-Quan
2017-02-01
Fasciola hepatica is a helminth parasite with a worldwide distribution, which can cause chronic liver disease, fasciolosis, leading to economic losses in the livestock and public health in many countries. Control is mostly reliant on the use of drugs, and as a result, drug resistance has now emerged. The identification of F. hepatica genes involved in interaction between the parasite and host immune system is utmost important to elucidate the evasion mechanisms of the parasite and develop more effective strategies against fasciolosis. In this study, we aimed to identify molecules in F. hepatica excretory and secretory products (FhESPs) interacting with the host peripheral blood mononuclear cells (PBMCs), Th1-like cytokines (IL2 and IFN-γ), and Th17-like cytokines (IL17) by Co-IP combined with tandem mass spectrometry. The results showed that 14, 16, and 9 proteins in FhESPs could bind with IL2, IL17, and IFN-γ, respectively, which indicated that adult F. hepatica may evade the host immune responses through directly interplaying with cytokines. In addition, nine proteins in FhESPs could adhere to PBMCs. Our findings provided potential targets as immuno-regulators, and will be helpful to elucidate the molecular basis of host-parasite interactions and search for new potential proteins as vaccine and drug target candidates.
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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.)
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Effect of Base Sequence "Defects" on the Electrostatic Potential of Dissolved DNA
NASA Astrophysics Data System (ADS)
Adams, Scott V.; Wagner, Katrina; Kephart, Thomas S.; Edwards, Glenn
1997-11-01
An analytical model of the electrostatic potential surrounding dissolved DNA has been developed. The model consists of an all-atom, mathematically helical structure for DNA, in which the atoms are arranged in infinite lines of discrete point charges on concentric cylindrical surfaces. The surrounding solvent and counterions are treated with the Debye-Huckel approximation (Wagner et al., Biophysical Journal 73, 21-30, 1997). Variation in the electrostatic potential due to structural differences between A, B, and Z conformations and homopolymer base sequence is apparent. The most recent modification to the model exploits the principle of superposition to calculate the potential of DNA with a base sequence containing `defects.' That is, the base sequence is no longer uniform along the polymer. Differences between the potential of homopolymer DNA and the potential of DNA containing base `defects' are immediately obvious. These results may aid in understanding the role of electrostatics in base-sequence specificity exhibited by DNA-binding proteins.
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Including diverging electrostatic potential in 3D-RISM theory: The charged wall case.
Vyalov, Ivan; Rocchia, Walter
2018-03-21
Although three-dimensional site-site molecular integral equations of liquids are a powerful tool of the modern theoretical chemistry, their applications to the problem of characterizing the electrical double layer originating at the solid-liquid interface with a macroscopic substrate are severely limited by the fact that an infinitely extended charged plane generates a divergent electrostatic potential. Such potentials cannot be treated within the standard 3D-Reference Interaction Site Model equation solution framework since it leads to functions that are not Fourier transformable. In this paper, we apply a renormalization procedure to overcome this obstacle. We then check the validity and numerical accuracy of the proposed computational scheme on the prototypical gold (111) surface in contact with water/alkali chloride solution. We observe that despite the proposed method requires, to achieve converged charge densities, a higher spatial resolution than that suited to the estimation of biomolecular solvation with either 3D-RISM or continuum electrostatics approaches, it still is computationally efficient. Introducing the electrostatic potential of an infinite wall, which is periodic in 2 dimensions, we avoid edge effects, permit a robust integration of Poisson's equation, and obtain the 3D electrostatic potential profile for the first time in such calculations. We show that the potential within the electrical double layer presents oscillations which are not grasped by the Debye-Hückel and Gouy-Chapman theories. This electrostatic potential deviates from its average of up to 1-2 V at small distances from the substrate along the lateral directions. Applications of this theoretical development are relevant, for example, for liquid scanning tunneling microscopy imaging.
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Including diverging electrostatic potential in 3D-RISM theory: The charged wall case
NASA Astrophysics Data System (ADS)
Vyalov, Ivan; Rocchia, Walter
2018-03-01
Although three-dimensional site-site molecular integral equations of liquids are a powerful tool of the modern theoretical chemistry, their applications to the problem of characterizing the electrical double layer originating at the solid-liquid interface with a macroscopic substrate are severely limited by the fact that an infinitely extended charged plane generates a divergent electrostatic potential. Such potentials cannot be treated within the standard 3D-Reference Interaction Site Model equation solution framework since it leads to functions that are not Fourier transformable. In this paper, we apply a renormalization procedure to overcome this obstacle. We then check the validity and numerical accuracy of the proposed computational scheme on the prototypical gold (111) surface in contact with water/alkali chloride solution. We observe that despite the proposed method requires, to achieve converged charge densities, a higher spatial resolution than that suited to the estimation of biomolecular solvation with either 3D-RISM or continuum electrostatics approaches, it still is computationally efficient. Introducing the electrostatic potential of an infinite wall, which is periodic in 2 dimensions, we avoid edge effects, permit a robust integration of Poisson's equation, and obtain the 3D electrostatic potential profile for the first time in such calculations. We show that the potential within the electrical double layer presents oscillations which are not grasped by the Debye-Hückel and Gouy-Chapman theories. This electrostatic potential deviates from its average of up to 1-2 V at small distances from the substrate along the lateral directions. Applications of this theoretical development are relevant, for example, for liquid scanning tunneling microscopy imaging.
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Anandakrishnan, Ramu; Scogland, Tom R. W.; Fenley, Andrew T.; Gordon, John C.; Feng, Wu-chun; Onufriev, Alexey V.
2010-01-01
Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multiscale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. PMID:20452792
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webPIPSA: a web server for the comparison of protein interaction properties
Richter, Stefan; Wenzel, Anne; Stein, Matthias; Gabdoulline, Razif R.; Wade, Rebecca C.
2008-01-01
Protein molecular interaction fields are key determinants of protein functionality. PIPSA (Protein Interaction Property Similarity Analysis) is a procedure to compare and analyze protein molecular interaction fields, such as the electrostatic potential. PIPSA may assist in protein functional assignment, classification of proteins, the comparison of binding properties and the estimation of enzyme kinetic parameters. webPIPSA is a web server that enables the use of PIPSA to compare and analyze protein electrostatic potentials. While PIPSA can be run with downloadable software (see http://projects.eml.org/mcm/software/pipsa), webPIPSA extends and simplifies a PIPSA run. This allows non-expert users to perform PIPSA for their protein datasets. With input protein coordinates, the superposition of protein structures, as well as the computation and analysis of electrostatic potentials, is automated. The results are provided as electrostatic similarity matrices from an all-pairwise comparison of the proteins which can be subjected to clustering and visualized as epograms (tree-like diagrams showing electrostatic potential differences) or heat maps. webPIPSA is freely available at: http://pipsa.eml.org. PMID:18420653
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FINITE EXPANSION METHOD FOR THE CALCULATION AND INTERPRETATION OF MOLECULAR ELECTROSTATIC POTENTIALS
Because it is useful to have the molecular electrostatic potential as an element in a complex scheme to assess the toxicity of large molecules, efficient and reliable methods are needed for the calculation and characterization of these potentials. A multicenter multipole expansio...
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Pethica, Brian A
2007-12-21
As indicated by Gibbs and made explicit by Guggenheim, the electrical potential difference between two regions of different chemical composition cannot be measured. The Gibbs-Guggenheim Principle restricts the use of classical electrostatics in electrochemical theories as thermodynamically unsound with some few approximate exceptions, notably for dilute electrolyte solutions and concomitant low potentials where the linear limit for the exponential of the relevant Boltzmann distribution applies. The Principle invalidates the widespread use of forms of the Poisson-Boltzmann equation which do not include the non-electrostatic components of the chemical potentials of the ions. From a thermodynamic analysis of the parallel plate electrical condenser, employing only measurable electrical quantities and taking into account the chemical potentials of the components of the dielectric and their adsorption at the surfaces of the condenser plates, an experimental procedure to provide exceptions to the Principle has been proposed. This procedure is now reconsidered and rejected. No other related experimental procedures circumvent the Principle. Widely-used theoretical descriptions of electrolyte solutions, charged surfaces and colloid dispersions which neglect the Principle are briefly discussed. MD methods avoid the limitations of the Poisson-Bolzmann equation. Theoretical models which include the non-electrostatic components of the inter-ion and ion-surface interactions in solutions and colloid systems assume the additivity of dispersion and electrostatic forces. An experimental procedure to test this assumption is identified from the thermodynamics of condensers at microscopic plate separations. The available experimental data from Kelvin probe studies are preliminary, but tend against additivity. A corollary to the Gibbs-Guggenheim Principle is enunciated, and the Principle is restated that for any charged species, neither the difference in electrostatic potential nor the sum of the differences in the non-electrostatic components of the thermodynamic potential difference between regions of different chemical compositions can be measured.
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Value of medium range weather forecasts in the improvement of seasonal hydrologic prediction skill
DOE Office of Scientific and Technical Information (OSTI.GOV)
Shukla, Shraddhanand; Voisin, Nathalie; Lettenmaier, D. P.
2012-08-15
We investigated the contribution of medium range weather forecasts with lead times up to 14 days to seasonal hydrologic prediction skill over the Conterminous United States (CONUS). Three different Ensemble Streamflow Prediction (ESP)-based experiments were performed for the period 1980-2003 using the Variable Infiltration Capacity (VIC) hydrology model to generate forecasts of monthly runoff and soil moisture (SM) at lead-1 (first month of the forecast period) to lead-3. The first experiment (ESP) used a resampling from the retrospective period 1980-2003 and represented full climatological uncertainty for the entire forecast period. In the second and third experiments, the first 14 daysmore » of each ESP ensemble member were replaced by either observations (perfect 14-day forecast) or by a deterministic 14-day weather forecast. We used Spearman rank correlations of forecasts and observations as the forecast skill score. We estimated the potential and actual improvement in baseline skill as the difference between the skill of experiments 2 and 3 relative to ESP, respectively. We found that useful runoff and SM forecast skill at lead-1 to -3 months can be obtained by exploiting medium range weather forecast skill in conjunction with the skill derived by the knowledge of initial hydrologic conditions. Potential improvement in baseline skill by using medium range weather forecasts, for runoff (SM) forecasts generally varies from 0 to 0.8 (0 to 0.5) as measured by differences in correlations, with actual improvement generally from 0 to 0.8 of the potential improvement. With some exceptions, most of the improvement in runoff is for lead-1 forecasts, although some improvement in SM was achieved at lead-2.« less
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Skilful seasonal forecasts of streamflow over Europe?
NASA Astrophysics Data System (ADS)
Arnal, Louise; Cloke, Hannah L.; Stephens, Elisabeth; Wetterhall, Fredrik; Prudhomme, Christel; Neumann, Jessica; Krzeminski, Blazej; Pappenberger, Florian
2018-04-01
This paper considers whether there is any added value in using seasonal climate forecasts instead of historical meteorological observations for forecasting streamflow on seasonal timescales over Europe. A Europe-wide analysis of the skill of the newly operational EFAS (European Flood Awareness System) seasonal streamflow forecasts (produced by forcing the Lisflood model with the ECMWF System 4 seasonal climate forecasts), benchmarked against the ensemble streamflow prediction (ESP) forecasting approach (produced by forcing the Lisflood model with historical meteorological observations), is undertaken. The results suggest that, on average, the System 4 seasonal climate forecasts improve the streamflow predictability over historical meteorological observations for the first month of lead time only (in terms of hindcast accuracy, sharpness and overall performance). However, the predictability varies in space and time and is greater in winter and autumn. Parts of Europe additionally exhibit a longer predictability, up to 7 months of lead time, for certain months within a season. In terms of hindcast reliability, the EFAS seasonal streamflow hindcasts are on average less skilful than the ESP for all lead times. The results also highlight the potential usefulness of the EFAS seasonal streamflow forecasts for decision-making (measured in terms of the hindcast discrimination for the lower and upper terciles of the simulated streamflow). Although the ESP is the most potentially useful forecasting approach in Europe, the EFAS seasonal streamflow forecasts appear more potentially useful than the ESP in some regions and for certain seasons, especially in winter for almost 40 % of Europe. Patterns in the EFAS seasonal streamflow hindcast skill are however not mirrored in the System 4 seasonal climate hindcasts, hinting at the need for a better understanding of the link between hydrological and meteorological variables on seasonal timescales, with the aim of improving climate-model-based seasonal streamflow forecasting.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Not Available
In this quarterly technical progress report, UTSI reports on progress on a multitask contract to develop the necessary technology for the steam bottoming plant of the MHD Steam Combined Cycle power plant. A Proof-Of-Concept (POC) test was conducted during the quarter and the results are reported. This POC test was terminated after 88 hours of operation due to the failure of the coal pulverizer main shaft. Preparations for the test and post-test activities are summarized. Modifications made to the dry electrostatic precipitator (ESP) are described and measurements of its performance are reported. The baghouse performance is summarized, together with actionsmore » being taken to improve bag cleaning using reverse air. Data on the wet ESP performance is included at two operating conditions, including verification that it met State of Tennessee permit conditions for opacity with all the flow through it. The results of experiments to determine the effect of potassium seed on NO{sub x} emissions and secondary combustion are reported. The status of efforts to quantify the detailed mass balance for all POC testing is summarized. The work to develop a predictive ash deposition model is discussed and results compared with deposition actually encountered during the test. Plans to measure the kinetics of potassium and sulfur on flames like the secondary combustor, are included. Advanced diagnostic work by both UTSI and MSU is reported. Efforts to develop the technology for a high temperature air heater using ceramic tubes are summarized.« less
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You, Changfu; Li, Yuan
2013-03-19
Semidry flue gas desulfurization (FGD) experiments were conducted using rapidly hydrated sorbents with four different adhesive carrier particles: circulation ash from a circulating fluidized bed boiler (CFBB circulation ash), fly ash from the first electrical field of the electrostatic precipitator of a circulating fluidized bed boiler (CFBB ESP ash), fly ash from a chain boiler (chain boiler ash), and river sand smaller than 1 mm. The influences of various adhesive carrier particles and operating conditions on the desulfurization characteristics of the sorbents were investigated, including sprayed water, reaction temperature, and the ratio of calcium to sulfur (Ca/S). The experimental results indicated that the rapidly hydrated sorbents had better desulfurization characteristics by using adhesive carrier particles which possessed better pore, adhesion, and fluidization characteristics. The desulfurization efficiency of the system increased as the reaction temperature decreased, it improved from 35% to 90% as the mass flow rate of the sprayed water increased from 0 to 10 kg/h, and it increased from 65.6% to 82.7% as Ca/S increased from 1.0 to 2.0. Based on these findings, a new semidry circulating fluidized bed (CFB)-FGD system using rapidly hydrated sorbent was developed. Using the rapidly hydrated sorbent, this system uses a cyclone separator instead of an ESP or a bag filter to recycle the sorbent particles, thereby decreasing the system flow resistance, saving investment and operating costs of the solids collection equipment.
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Chialvo, Ariel A.; Vlcek, Lukas
2014-11-01
We present a detailed derivation of the complete set of expressions required for the implementation of an Ewald summation approach to handle the long-range electrostatic interactions of polar and ionic model systems involving Gaussian charges and induced dipole moments with a particular application to the isobaricisothermal molecular dynamics simulation of our Gaussian Charge Polarizable (GCP) water model and its extension to aqueous electrolytes solutions. The set comprises the individual components of the potential energy, electrostatic potential, electrostatic field and gradient, the electrostatic force and the corresponding virial. Moreover, we show how the derived expressions converge to known point-based electrostatic counterpartsmore » when the parameters, defining the Gaussian charge and induced-dipole distributions, are extrapolated to their limiting point values. Finally, we illustrate the Ewald implementation against the current reaction field approach by isothermal-isobaric molecular dynamics of ambient GCP water for which we compared the outcomes of the thermodynamic, microstructural, and polarization behavior.« less
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[Emotional stress psychotherapy].
Rozhnov, V E
1989-01-01
The concept of emotional stress psychotherapy (ESP) is based on the theoretical understanding of mental process as a system of cross-potentiating synergism of consciousness and the unconscious. Therefore, one can regard this kind of treatment as an appeal to the spiritual components of personality arousing its need of self-perfectioning. Owing to this, ESP turns the demands and higher interests creating a personality dominant to oppose the illness with ensuing depression and apathy. In a sense, this method is a qualitative contrast to S. Freud's psychoanalysis digging in the dark compartments of the soul. As a result of treatment of thousands of neurotic patients and those with psychosomatic disorders and alcoholism, the following techniques of ESP were elaborated: rational, shaped as a socratic dialogue; hypnosuggestive comprising individual or collective hypnosis, extremely loaded with emotions; autosuggestive like mental self-regulation and autogenic training filled with specific emotions.
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Rocchia, W; Neshich, G
2007-10-05
STING and Java Protein Dossier provide a collection of physical-chemical parameters, describing protein structure, stability, function, and interaction, considered one of the most comprehensive among the available protein databases of similar type. Particular attention in STING is paid to the electrostatic potential. It makes use of DelPhi, a well-known tool that calculates this physical-chemical quantity for biomolecules by solving the Poisson Boltzmann equation. In this paper, we describe a modification to the DelPhi program aimed at integrating it within the STING environment. We also outline how the "amino acid electrostatic potential" and the "surface amino acid electrostatic potential" are calculated (over all Protein Data Bank (PDB) content) and how the corresponding values are made searchable in STING_DB. In addition, we show that the STING and Java Protein Dossier are also capable of providing these particular parameter values for the analysis of protein structures modeled in computers or being experimentally solved, but not yet deposited in the PDB. Furthermore, we compare the calculated electrostatic potential values obtained by using the earlier version of DelPhi and those by STING, for the biologically relevant case of lysozyme-antibody interaction. Finally, we describe the STING capacity to make queries (at both residue and atomic levels) across the whole PDB, by looking at a specific case where the electrostatic potential parameter plays a crucial role in terms of a particular protein function, such as ligand binding. BlueStar STING is available at http://www.cbi.cnptia.embrapa.br.
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Expression and purification of mouse peptide ESP4 in Escherichia coli.
Hirakane, Makoto; Taniguchi, Masahiro; Yoshinaga, Sosuke; Misumi, Shogo; Terasawa, Hiroaki
2014-04-01
Pheromones are species-specific chemical signals that regulate a wide range of social and sexual behaviors in many animals. In mice, the male-specific peptide ESP1 (exocrine gland-secreting peptide 1) is secreted into tear fluids and enhances female sexual receptive behavior. ESP1 belongs to the ESP family, a multigene family with 38 genes in mice. ESP1 shares the highest homology with ESP4. ESP1 is expressed in the extraorbital lacrimal gland, whereas ESP4 is expressed in some exocrine glands. Thus, ESP4 is expected to have a function that has not been elucidated yet. Large amounts of the purified ESP4 protein are required for structural and biochemical studies. Here we present an expression and purification scheme for the recombinant ESP4 protein. The N-terminally histidine-tagged ESP4 fusion protein was expressed in Escherichia coli as inclusion bodies, which were solubilized and purified by nickel affinity chromatography. The histidine tag was cleaved with thrombin and removed by a second nickel affinity chromatography step. The ESP4 protein was isolated with high purity by reversed-phase chromatography. For NMR analyses, we prepared a stable isotope-labeled ESP4 protein. Three repeated freeze-drying steps after the reversed-phase chromatography were required, to remove a volatile contaminating compound and to obtain an NMR spectrum with a homogeneous line shape. AMS-modification and far-UV CD spectroscopic analyses suggested that ESP4 has an intramolecular disulfide bridge and a helical structure, respectively. The present study provides a powerful tool for structural and biochemical studies of ESP4, leading toward the elucidation of the roles of the ESP family members. Copyright © 2014 Elsevier Inc. All rights reserved.
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Limiting assumptions in molecular modeling: electrostatics.
Marshall, Garland R
2013-02-01
Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.
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2017-01-01
The high charge density of nucleic acids and resulting ion atmosphere profoundly influence the conformational landscape of RNA and DNA and their association with small molecules and proteins. Electrostatic theories have been applied to quantitatively model the electrostatic potential surrounding nucleic acids and the effects of the surrounding ion atmosphere, but experimental measures of the potential and tests of these models have often been complicated by conformational changes and multisite binding equilibria, among other factors. We sought a simple system to further test the basic predictions from electrostatics theory and to measure the energetic consequences of the nucleic acid electrostatic field. We turned to a DNA system developed by Bevilacqua and co-workers that involves a proton as a ligand whose binding is accompanied by formation of an internal AH+·C wobble pair [Siegfried, N. A., et al. Biochemistry, 2010, 49, 3225]. Consistent with predictions from polyelectrolyte models, we observed logarithmic dependences of proton affinity versus salt concentration of −0.96 ± 0.03 and −0.52 ± 0.01 with monovalent and divalent cations, respectively, and these results help clarify prior results that appeared to conflict with these fundamental models. Strikingly, quantitation of the ion atmosphere content indicates that divalent cations are preferentially lost over monovalent cations upon A·C protonation, providing experimental indication of the preferential localization of more highly charged cations to the inner shell of the ion atmosphere. The internal AH+·C wobble system further allowed us to parse energetic contributions and extract estimates for the electrostatic potential at the position of protonation. The results give a potential near the DNA surface at 20 mM Mg2+ that is much less substantial than at 20 mM K+ (−120 mV vs −210 mV). These values and difference are similar to predictions from theory, and the potential is substantially reduced at higher salt, also as predicted; however, even at 1 M K+ the potential remains substantial, counter to common assumptions. The A·C protonation module allows extraction of new properties of the ion atmosphere and provides an electrostatic meter that will allow local electrostatic potential and energetics to be measured within nucleic acids and their complexes with proteins. PMID:28489947
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AN ELECTROSTATIC PRECIPITATOR BACKUP FOR SAMPLING SYSTEMS
The report describes a program carried out to design and evaluate the performance of an electrostatic collector to be used as an alternative to filters as a fine particle collector. Potential advantages of an electrostatic precipitator are low pressure drop and high capacity. Pot...
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Lindström, Fredrick; Williamson, Philip T F; Gröbner, Gerhard
2005-05-11
Exploiting naturally abundant (14)N and (31)P nuclei by high-resolution MAS NMR (magic angle spinning nuclear magnetic resonance) provides a molecular view of the electrostatic potential present at the surface of biological model membranes, the electrostatic charge distribution across the membrane interface, and changes that occur upon peptide association. The spectral resolution in (31)P and (14)N MAS NMR spectra is sufficient to probe directly the negatively charged phosphate and positively charged choline segment of the electrostatic P(-)-O-CH(2)-CH(2)-N(+)(CH(3))(3) headgroup dipole of zwitterionic DMPC (dimyristoylphosphatidylcholine) in mixed-lipid systems. The isotropic shifts report on the size of the potential existing at the phosphate and ammonium group within the lipid headgroup while the chemical shielding anisotropy ((31)P) and anisotropic quadrupolar interaction ((14)N) characterize changes in headgroup orientation in response to surface potential. The (31)P/(14)N isotropic chemical shifts for DMPC show opposing systematic changes in response to changing membrane potential, reflecting the size of the electrostatic potential at opposing ends of the P(-)-N(+) dipole. The orientational response of the DMPC lipid headgroup to electrostatic surface variations is visible in the anisotropic features of (14)N and (31)P NMR spectra. These features are analyzed in terms of a modified "molecular voltmeter" model, with changes in dynamic averaging reflecting the tilt of the C(beta)-N(+)(CH)(3) choline and PO(4)(-) segment. These properties have been exploited to characterize the changes in surface potential upon the binding of nociceptin to negatively charged membranes, a process assumed to proceed its agonistic binding to its opoid G-protein coupled receptor.
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Electrostatic orientation of the electron-transfer complex between plastocyanin and cytochrome c.
Roberts, V A; Freeman, H C; Olson, A J; Tainer, J A; Getzoff, E D
1991-07-15
To understand the specificity and efficiency of protein-protein interactions promoting electron transfer, we evaluated the role of electrostatic forces in precollision orientation by the development of two new methods, computer graphics alignment of protein electrostatic fields and a systematic orientational search of intermolecular electrostatic energies for two proteins at present separation distances. We applied these methods to the plastocyanin/cytochrome c interaction, which is faster than random collision, but too slow for study by molecular dynamics techniques. Significant electrostatic potentials were concentrated on one-fourth (969 A2) of the plastocyanin surface, with the greatest negative potential centered on the Tyr-83 hydroxyl within the acidic patch, and on one-eighth (632 A2) of the cytochrome c surface, with the greatest positive potential centered near the exposed heme edge. Coherent electrostatic fields occurred only over these regions, suggesting that local, rather than global, charge complementarity controls productive recognition. The three energetically favored families of pre-collision orientations all directed the positive region surrounding the heme edge of cytochrome c toward the acidic patch of plastocyanin but differed in heme plane orientation. Analysis of electrostatic fields, electrostatic energies of precollision orientations with 12 and 6 A separation distances, and surface topographies suggested that the favored orientations should converge to productive complexes promoting a single electron-transfer pathway from the cytochrome c heme edge to Tyr-83 of plastocyanin. Direct interactions of the exposed Cu ligand in plastocyanin with the cytochrome c heme edge are not unfavorable sterically or electrostatically but should occur no faster than randomly, indicating that this is not the primary pathway for electron transfer.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Hsu, F.E.; Hedenhag, J.G.; Marchant, S.K.
1997-12-31
AirPol Inc., with the cooperation of the Tennessee Valley Authority (TVA) under a Cooperative Agreement with the United States Department of Energy, installed and tested a 10 MWe Gas Suspension Absorption (GSA) Demonstration system at TVA`s Shawnee Fossil Plant near Paducah, Kentucky. This low-cost retrofit project demonstrated that the GSA system can remove more than 90% of the sulfur dioxide from high-sulfur coal-fired flue gas, while achieving a relatively high utilization of reagent lime. This paper presents a detailed technical description of the Clean Coal Technology demonstration project. Test results and data analysis from the preliminary testing, factorial tests, airmore » toxics texts, 28-day continuous demonstration run of GSA/electrostatic precipitator (ESP), and 14-day continuous demonstration run of GSA/pulse jet baghouse (PJBH) are also discussed within this paper.« less
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Environmental monitoring for the DOE coolside and LIMB demonstration extension projects
DOE Office of Scientific and Technical Information (OSTI.GOV)
White, T.; Contos, L.; Adams, L.
1992-03-01
The purpose of this document is to present environmental monitoring data collected during the US Department of Energy Limestone Injection Multistage Burner (DOE LIMB) Demonstration Project Extension at the Ohio Edison Edgewater Generating Station in Lorain, Ohio. The DOE project is an extension of the US Environmental Protection Agency's (EPA's) original LIMB Demonstration. The program is operated nuclear DOE's Clean Coal Technology Program of emerging clean coal technologies'' under the categories of in boiler control of oxides of sulfur and nitrogen'' as well as post-combustion clean-up.'' The objective of the LIMB program is to demonstrate the sulfur dioxide (SO{sub 2})more » and nitrogen oxide (NO{sub x}) emission reduction capabilities of the LIMB system. The LIMB system is a retrofit technology to be used for existing coal-fired boilers equipped with electrostatic precipitators (ESPs).« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
White, T.; Contos, L.; Adams, L.
1992-03-01
The purpose of this document is to present environmental monitoring data collected during the US Department of Energy Limestone Injection Multistage Burner (DOE LIMB) Demonstration Project Extension at the Ohio Edison Edgewater Generating Station in Lorain, Ohio. The DOE project is an extension of the US Environmental Protection Agency`s (EPA`s) original LIMB Demonstration. The program is operated nuclear DOE`s Clean Coal Technology Program of ``emerging clean coal technologies`` under the categories of ``in boiler control of oxides of sulfur and nitrogen`` as well as ``post-combustion clean-up.`` The objective of the LIMB program is to demonstrate the sulfur dioxide (SO{sub 2})more » and nitrogen oxide (NO{sub x}) emission reduction capabilities of the LIMB system. The LIMB system is a retrofit technology to be used for existing coal-fired boilers equipped with electrostatic precipitators (ESPs).« less
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Using Programmable Calculators to Solve Electrostatics Problems.
ERIC Educational Resources Information Center
Yerian, Stephen C.; Denker, Dennis A.
1985-01-01
Provides a simple routine which allows first-year physics students to use programmable calculators to solve otherwise complex electrostatic problems. These problems involve finding electrostatic potential and electric field on the axis of a uniformly charged ring. Modest programing skills are required of students. (DH)
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A Nonlinear Elasticity Model of Macromolecular Conformational Change Induced by Electrostatic Forces
Zhou, Y. C.; Holst, Michael; McCammon, J. Andrew
2008-01-01
In this paper we propose a nonlinear elasticity model of macromolecular conformational change (deformation) induced by electrostatic forces generated by an implicit solvation model. The Poisson-Boltzmann equation for the electrostatic potential is analyzed in a domain varying with the elastic deformation of molecules, and a new continuous model of the electrostatic forces is developed to ensure solvability of the nonlinear elasticity equations. We derive the estimates of electrostatic forces corresponding to four types of perturbations to an electrostatic potential field, and establish the existance of an equilibrium configuration using a fixed-point argument, under the assumption that the change in the ionic strength and charges due to the additional molecules causing the deformation are sufficiently small. The results are valid for elastic models with arbitrarily complex dielectric interfaces and cavities, and can be generalized to large elastic deformation caused by high ionic strength, large charges, and strong external fields by using continuation methods. PMID:19461946
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Geometric and electrostatic modeling using molecular rigidity functions
DOE Office of Scientific and Technical Information (OSTI.GOV)
Mu, Lin; Xia, Kelin; Wei, Guowei
Geometric and electrostatic modeling is an essential component in computational biophysics and molecular biology. Commonly used geometric representations admit geometric singularities such as cusps, tips and self-intersecting facets that lead to computational instabilities in the molecular modeling. Our present work explores the use of flexibility and rigidity index (FRI), which has a proved superiority in protein B-factor prediction, for biomolecular geometric representation and associated electrostatic analysis. FRI rigidity surfaces are free of geometric singularities. We propose a rigidity based Poisson–Boltzmann equation for biomolecular electrostatic analysis. These approaches to surface and electrostatic modeling are validated by a set of 21 proteins.more » Our results are compared with those of established methods. Finally, being smooth and analytically differentiable, FRI rigidity functions offer excellent curvature analysis, which characterizes concave and convex regions on protein surfaces. Polarized curvatures constructed by using the product of minimum curvature and electrostatic potential is shown to predict potential protein–ligand binding sites.« less
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Geometric and electrostatic modeling using molecular rigidity functions
Mu, Lin; Xia, Kelin; Wei, Guowei
2017-03-01
Geometric and electrostatic modeling is an essential component in computational biophysics and molecular biology. Commonly used geometric representations admit geometric singularities such as cusps, tips and self-intersecting facets that lead to computational instabilities in the molecular modeling. Our present work explores the use of flexibility and rigidity index (FRI), which has a proved superiority in protein B-factor prediction, for biomolecular geometric representation and associated electrostatic analysis. FRI rigidity surfaces are free of geometric singularities. We propose a rigidity based Poisson–Boltzmann equation for biomolecular electrostatic analysis. These approaches to surface and electrostatic modeling are validated by a set of 21 proteins.more » Our results are compared with those of established methods. Finally, being smooth and analytically differentiable, FRI rigidity functions offer excellent curvature analysis, which characterizes concave and convex regions on protein surfaces. Polarized curvatures constructed by using the product of minimum curvature and electrostatic potential is shown to predict potential protein–ligand binding sites.« less
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Temperature Controlled Electrostatic Disorder and Polymorphism in Ultrathin Films of α-Sexithiophene
NASA Astrophysics Data System (ADS)
Hoffman, Benjamin; Jafari, Sara; McAfee, Terry; Apperson, Aubrey; O'Connor, Brendan; Dougherty, Daniel
Competing phases in well-ordered alpha-sexithiophene (α-6T) are shown to contribute to electrostatic disorder observed by differences in surface potential between mono- and bi-layer crystallites. Ultrathin films are of key importance to devices in which charge transport occurs in the first several monolayers nearest to a dielectric interface (e.g. thin film transistors) and complex structures in this regime impact the general electrostatic landscape. This study is comprised of 1.5 ML sample crystals grown via organic molecular beam deposition onto a temperature controlled hexamethyldisilazane (HMDS) passivated SiO2 substrate to produce well-ordered layer-by-layer type growth. Sample topography and surface potential were characterized simultaneously using Kelvin Probe Force Microscopy to then isolate contact potential differences by first and second layer α-6T regions. Films grown on 70° C, 120° C substrates are observed to have a bilayer with lower, higher potential than the monolayer, respectively. Resulting interlayer potential differences are a clear source of electrostatic disorder and are explained as subtle shifts in tilt-angles between layers relative to the substrate. These empirical results continue our understanding of how co-existing orientations contribute to the complex electrostatics influencing charge transport. NSF CAREER award DMR-1056861.
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Anandakrishnan, Ramu; Scogland, Tom R W; Fenley, Andrew T; Gordon, John C; Feng, Wu-chun; Onufriev, Alexey V
2010-06-01
Tools that compute and visualize biomolecular electrostatic surface potential have been used extensively for studying biomolecular function. However, determining the surface potential for large biomolecules on a typical desktop computer can take days or longer using currently available tools and methods. Two commonly used techniques to speed-up these types of electrostatic computations are approximations based on multi-scale coarse-graining and parallelization across multiple processors. This paper demonstrates that for the computation of electrostatic surface potential, these two techniques can be combined to deliver significantly greater speed-up than either one separately, something that is in general not always possible. Specifically, the electrostatic potential computation, using an analytical linearized Poisson-Boltzmann (ALPB) method, is approximated using the hierarchical charge partitioning (HCP) multi-scale method, and parallelized on an ATI Radeon 4870 graphical processing unit (GPU). The implementation delivers a combined 934-fold speed-up for a 476,040 atom viral capsid, compared to an equivalent non-parallel implementation on an Intel E6550 CPU without the approximation. This speed-up is significantly greater than the 42-fold speed-up for the HCP approximation alone or the 182-fold speed-up for the GPU alone. Copyright (c) 2010 Elsevier Inc. All rights reserved.
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Stigmatellin Probes the Electrostatic Potential in the QB Site of the Photosynthetic Reaction Center
DOE Office of Scientific and Technical Information (OSTI.GOV)
Gerencsér, László; Boros, Bogáta; Derrien, Valerie
2015-01-01
The electrostatic potential in the secondary quinone (QB) binding site of the reaction center (RC) of the photosynthetic bacterium Rhodobacter sphaeroides determines the rate and free energy change (driving force) of electron transfer to QB. It is controlled by the ionization states of residues in a strongly interacting cluster around the QB site. Reduction of the QB induces change of the ionization states of residues and binding of protons from the bulk. Stigmatellin, an inhibitor of the mitochondrial and photosynthetic respiratory chain, has been proven to be a unique voltage probe of the QB binding pocket. It binds to themore » QB site with high affinity, and the pK value of its phenolic group monitors the local electrostatic potential with high sensitivity. Investigations with different types of detergent as a model system of isolated RC revealed that the pK of stigmatellin was controlled overwhelmingly by electrostatic and slightly by hydrophobic interactions. Measurements showed a high pK value (>11) of stigmatellin in the QB pocket of the dark-state wild-type RC, indicating substantial negative potential. When the local electrostatics of the QB site was modulated by a single mutation, L213Asp/Ala, or double mutations, L213Asp-L212Glu/Ala-Ala (AA), the pK of stigmatellin dropped to 7.5 and 7.4, respectively, which corresponds to a >210 mV increase in the electrostatic potential relative to the wild-type RC. This significant pK drop (DpK > 3.5) decreased dramatically to (DpK > 0.75) in the RC of the compensatory mutant (AAþM44Asn/AAþM44Asp). Our results indicate that the L213Asp is the most important actor in the control of the electrostatic potential in the QB site of the dark-state wild-type RC, in good accordance with conclusions of former studies using theoretical calculations or light-induced charge recombination assay.« less
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Schramm, Andreas; Lee, Bongsoo; Higgs, Penelope I.
2012-01-01
Histidine-aspartate phosphorelay signaling systems are used to couple stimuli to cellular responses. A hallmark feature is the highly modular signal transmission modules that can form both simple “two-component” systems and sophisticated multicomponent systems that integrate stimuli over time and space to generate coordinated and fine-tuned responses. The deltaproteobacterium Myxococcus xanthus contains a large repertoire of signaling proteins, many of which regulate its multicellular developmental program. Here, we assign an orphan hybrid histidine protein kinase, EspC, to the Esp signaling system that negatively regulates progression through the M. xanthus developmental program. The Esp signal system consists of the hybrid histidine protein kinase, EspA, two serine/threonine protein kinases, and a putative transport protein. We demonstrate that EspC is an essential component of this system because ΔespA, ΔespC, and ΔespA ΔespC double mutants share an identical developmental phenotype. Neither substitution of the phosphoaccepting histidine residue nor deletion of the entire catalytic ATPase domain in EspC produces an in vivo mutant developmental phenotype. In contrast, substitution of the receiver phosphoaccepting residue yields the null phenotype. Although the EspC histidine kinase can efficiently autophosphorylate in vitro, it does not act as a phosphodonor to its own receiver domain. Our in vitro and in vivo analyses suggest the phosphodonor is instead the EspA histidine kinase. We propose EspA and EspC participate in a novel hybrid histidine protein kinase signaling mechanism involving both inter- and intraprotein phosphotransfer. The output of this signaling system appears to be the combined phosphorylated state of the EspA and EspC receiver modules. This system regulates the proteolytic turnover of MrpC, an important regulator of the developmental program. PMID:22661709
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Fonseca, Lineu Corrêa; Tedrus, Gloria M A S
2012-01-01
Somatosensory-evoked spikes (ESp) are high-voltage potentials registered on the EEG, which accompany each of the percussions on the feet or hands. The objective of this research was to study the longitudinal clinical and EEG aspects of children with ESp. A total of 313 children, 53.7% male, showing ESp on the EEG and with an average initial age of 6.82 (range from 2 to 14 years) were followed for a mean period of 35.7 months. In the initial evaluation, 118 (37.7%) had a history of nonfebrile epileptic seizures (ES). Epileptiform activity (EA) was observed on the EEG in 61% and showed a significantly greater occurrence in children with ES than in those without (P = .000). Of the 118 showing seizures from the start, 53 (44.9%) continued to have seizures; of the 195 without seizures at the start, only 13 (6.67%) developed them. Thus, only 66 (21.1%) children showed ES during the follow-up. ESp disappeared in 237 (75.7%) cases and EA in 221 (70.6%). In the children with ES, it was found that the presence of EA on the first EEG did not indicate continuation of the ES throughout the remaining period, while the 13 children who presented their first ES in a later period showed a greater occurrence of EA on the initial EEG than those who did not develop ES (P = .001). Evidence of brain injury was observed in 43 (13.7%) children and was associated with a greater continuity of the ES during the study (P = .018). ESp, EA, and ES tend to disappear, suggesting an age-dependent phenomenon. The finding of ESp, particularly in the absence of any evidence of brain injury, indicates a low association with ES and benign outcome.
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NASA Astrophysics Data System (ADS)
Morita, Hiroshi; Hatanaka, Ayumu; Yokosuka, Toshiyuki; Seki, Yoshitaka; Tsumuraya, Yoshiaki; Doi, Motomichi
The measurement system of the surface electrostatic potential on a solid insulation board in vacuum has been developed. We used this system to measure the electrostatic potential distribution of the surface of a borosilicate glass plate applied a high voltage. A local increase in the electric field was observed. It is considered that this phenomenon is caused by a positive electrostatic charge generated by a secondary emission of field emission electrons from an electrode. On the other hand, a local increase in the electric field was not observed on a glass plate coated with silica particles and a glass plate roughened by sandblast. We reasoned that this could be because the electrons were trapped by the roughness of the surface. It is considered that these phenomena make many types of equipment using the vacuum insulation more reliable.
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Electrostatic Similarity Analysis of Human β-Defensin Binding in the Melanocortin System
Nix, Matthew A.; Kaelin, Christopher B.; Palomino, Rafael; Miller, Jillian L.; Barsh, Gregory S.; Millhauser, Glenn L.
2015-01-01
Summary The β-defensins are a class of small cationic proteins that serve as components of numerous systems in vertebrate biology, including the immune and melanocortin systems. Human β-defensin 3 (HBD3), which is produced in the skin, has been found to bind to melanocortin receptors 1 and 4 through complementary electrostatics, a unique mechanism of ligand-receptor interaction. This finding indicates that electrostatics alone, and not specific amino acid contact points, could be sufficient for function in this ligand-receptor system, and further suggests that other small peptide ligands could interact with these receptors in a similar fashion. Here, we conducted molecular-similarity analyses and functional studies of additional members of the human β-defensin family, examining their potential as ligands of melanocortin-1 receptor, through selection based on their electrostatic similarity to HBD3. Using Poisson-Boltzmann electrostatic calculations and molecular-similarity analysis, we identified members of the human β-defensin family that are both similar and dissimilar to HBD3 in terms of electrostatic potential. Synthesis and functional testing of a subset of these β-defensins showed that peptides with an HBD3-like electrostatic character bound to melanocortin receptors with high affinity, whereas those that were anticorrelated to HBD3 showed no binding affinity. These findings expand on the central role of electrostatics in the control of this ligand-receptor system and further demonstrate the utility of employing molecular-similarity analysis. Additionally, we identified several new potential ligands of melanocortin-1 receptor, which may have implications for our understanding of the role defensins play in melanocortin physiology. PMID:26536271
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Conservation and Role of Electrostatics in Thymidylate Synthase.
Garg, Divita; Skouloubris, Stephane; Briffotaux, Julien; Myllykallio, Hannu; Wade, Rebecca C
2015-11-27
Conservation of function across families of orthologous enzymes is generally accompanied by conservation of their active site electrostatic potentials. To study the electrostatic conservation in the highly conserved essential enzyme, thymidylate synthase (TS), we conducted a systematic species-based comparison of the electrostatic potential in the vicinity of its active site. Whereas the electrostatics of the active site of TS are generally well conserved, the TSs from minimal organisms do not conform to the overall trend. Since the genomes of minimal organisms have a high thymidine content compared to other organisms, the observation of non-conserved electrostatics was surprising. Analysis of the symbiotic relationship between minimal organisms and their hosts, and the genetic completeness of the thymidine synthesis pathway suggested that TS from the minimal organism Wigglesworthia glossinidia (W.g.b.) must be active. Four residues in the vicinity of the active site of Escherichia coli TS were mutated individually and simultaneously to mimic the electrostatics of W.g.b TS. The measured activities of the E. coli TS mutants imply that conservation of electrostatics in the region of the active site is important for the activity of TS, and suggest that the W.g.b. TS has the minimal activity necessary to support replication of its reduced genome.
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Neves-Petersen, Maria Teresa; Petersen, Steffen B
2003-01-01
The molecular understanding of the initial interaction between a protein and, e.g., its substrate, a surface or an inhibitor is essentially an understanding of the role of electrostatics in intermolecular interactions. When studying biomolecules it is becoming increasingly evident that electrostatic interactions play a role in folding, conformational stability, enzyme activity and binding energies as well as in protein-protein interactions. In this chapter we present the key basic equations of electrostatics necessary to derive the equations used to model electrostatic interactions in biomolecules. We will also address how to solve such equations. This chapter is divided into two major sections. In the first part we will review the basic Maxwell equations of electrostatics equations called the Laws of Electrostatics that combined will result in the Poisson equation. This equation is the starting point of the Poisson-Boltzmann (PB) equation used to model electrostatic interactions in biomolecules. Concepts as electric field lines, equipotential surfaces, electrostatic energy and when can electrostatics be applied to study interactions between charges will be addressed. In the second part we will arrive at the electrostatic equations for dielectric media such as a protein. We will address the theory of dielectrics and arrive at the Poisson equation for dielectric media and at the PB equation, the main equation used to model electrostatic interactions in biomolecules (e.g., proteins, DNA). It will be shown how to compute forces and potentials in a dielectric medium. In order to solve the PB equation we will present the continuum electrostatic models, namely the Tanford-Kirkwood and the modified Tandord-Kirkwood methods. Priority will be given to finding the protonation state of proteins prior to solving the PB equation. We also present some methods that can be used to map and study the electrostatic potential distribution on the molecular surface of proteins. The combination of graphical visualisation of the electrostatic fields combined with knowledge about the location of key residues on the protein surface allows us to envision atomic models for enzyme function. Finally, we exemplify the use of some of these methods on the enzymes of the lipase family.
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Pb-210 and Po-210 atmospheric releases via fly ash from oil shale-fired power plants.
Vaasma, Taavi; Loosaar, Jüri; Gyakwaa, Francis; Kiisk, Madis; Özden, Banu; Tkaczyk, Alan H
2017-03-01
During high temperature processes in the furnace volatile and semi-volatile elements and radionuclides are partially emitted to the environment, depending on their chemical form in the original fuel, the technological set-up of the combustion system, and the prevailing combustion conditions. Two of the world's largest oil shale-fired power plants (PPs) have been operational in Estonia from the 1960s, during which time creation of significant environmental emissions and waste containing naturally occurring radionuclides has occurred. Pb-210 and 210 Po are considered natural radionuclides with the highest emission rates from PPs and possess elevated potential radiation exposure risks to humans and the environment. These radionuclides have the highest activity concentration values in fine ash fractions, especially in fractions remaining below 2.5 μm. To determine the activity concentrations of 210 Pb and 210 Po in the PPs' outlet, sampling was conducted from boilers operating on pulverized fuel (PF) technology with novel integrated desulphurization (NID) system and bag filters as well as with electrostatic precipitators (ESPs). The 210 Pb and 210 Po activity concentrations remained around 300 Bq kg -1 for the NID system compared to 60-80 Bq kg -1 in the ESP system. The dominant ash fraction in both systems was PM2.5, constituting over 50% of the fly ash mass collected from the outlet. The authors estimate that the total atmospherically emitted activity for the modernized PPs remains dominantly below 1% of the activity that is inserted via fuel. The implementation of higher efficiency purifications systems has significantly reduced the negative effect of these PPs. Based on annually emitted fly ash and boilers' working hours, the 210 Pb and 210 Po activity released relative to energy production were up to 68.3 kBq GWh el -1 for 210 Pb and 64.6 kBq GWh el -1 for 210 Po. These values are 1 to 2 orders of magnitude lower compared to the situation in the 1980s. These findings represent the first publicly available quantitative results estimating the 210 Po emissions from large oil shale-fired PPs. Copyright © 2016 Elsevier Ltd. All rights reserved.
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A substance P-opioid chimeric peptide as a unique nontolerance-forming analgesic
Foran, Stacy E.; Carr, Daniel B.; Lipkowski, Andrzej W.; Maszczynska, Iwona; Marchand, James E.; Misicka, Aleksandra; Beinborn, Martin; Kopin, Alan S.; Kream, Richard M.
2000-01-01
To elucidate mechanisms of acute and chronic pain, it is important to understand how spinal excitatory systems influence opioid analgesia. The tachykinin substance P (SP) represents the prototypic spinal excitatory peptide neurotransmitter/neuromodulator, acting in concert with endogenous opioid systems to regulate analgesic responses to nociceptive stimuli. We have synthesized and pharmacologically characterized a chimeric peptide containing overlapping NH2- and COOH-terminal functional domains of the endogenous opioid endomorphin-2 (EM-2) and the tachykinin SP, respectively. Repeated administration of the chimeric molecule YPFFGLM-NH2, designated ESP7, into the rat spinal cord produces opioid-dependent analgesia without loss of potency over 5 days. In contrast, repeated administration of ESP7 with concurrent SP receptor (SPR) blockade results in a progressive loss of analgesic potency, consistent with the development of tolerance. Furthermore, tolerant animals completely regain opioid sensitivity after post hoc administration of ESP7 alone, suggesting that coactivation of SPRs is essential to maintaining opioid responsiveness. Radioligand binding and signaling assays, using recombinant receptors, confirm that ESP7 can coactivate μ-opioid receptors (MOR) and SPRs in vitro. We hypothesize that coincidental activation of the MOR- and SPR-expressing systems in the spinal cord mimics an ongoing state of reciprocal excitation and inhibition, which is normally encountered in nociceptive processing. Due to the ability of ESP7 to interact with both MOR and SPRs, it represents a unique prototypic, anti-tolerance-forming analgesic with future therapeutic potential. PMID:10852965
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Andriessen, Rob; Snetselaar, Janneke; Suer, Remco A.; Osinga, Anne J.; Deschietere, Johan; Lyimo, Issa N.; Mnyone, Ladslaus L.; Brooke, Basil D.; Ranson, Hilary; Knols, Bart G. J.; Farenhorst, Marit
2015-01-01
Insecticide resistance poses a significant and increasing threat to the control of malaria and other mosquito-borne diseases. We present a novel method of insecticide application based on netting treated with an electrostatic coating that binds insecticidal particles through polarity. Electrostatic netting can hold small amounts of insecticides effectively and results in enhanced bioavailability upon contact by the insect. Six pyrethroid-resistant Anopheles mosquito strains from across Africa were exposed to similar concentrations of deltamethrin on electrostatic netting or a standard long-lasting deltamethrin-coated bednet (PermaNet 2.0). Standard WHO exposure bioassays showed that electrostatic netting induced significantly higher mortality rates than the PermaNet, thereby effectively breaking mosquito resistance. Electrostatic netting also induced high mortality in resistant mosquito strains when a 15-fold lower dose of deltamethrin was applied and when the exposure time was reduced to only 5 s. Because different types of particles adhere to electrostatic netting, it is also possible to apply nonpyrethroid insecticides. Three insecticide classes were effective against strains of Aedes and Culex mosquitoes, demonstrating that electrostatic netting can be used to deploy a wide range of active insecticides against all major groups of disease-transmitting mosquitoes. Promising applications include the use of electrostatic coating on walls or eave curtains and in trapping/contamination devices. We conclude that application of electrostatically adhered particles boosts the efficacy of WHO-recommended insecticides even against resistant mosquitoes. This innovative technique has potential to support the use of unconventional insecticide classes or combinations thereof, potentially offering a significant step forward in managing insecticide resistance in vector-control operations. PMID:26324912
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Electric potential and electric field imaging
NASA Astrophysics Data System (ADS)
Generazio, E. R.
2017-02-01
The technology and methods for remote quantitative imaging of electrostatic potentials and electrostatic fields in and around objects and in free space is presented. Electric field imaging (EFI) technology may be applied to characterize intrinsic or existing electric potentials and electric fields, or an externally generated electrostatic field made be used for "illuminating" volumes to be inspected with EFI. The baseline sensor technology (e-Sensor) and its construction, optional electric field generation (quasi-static generator), and current e-Sensor enhancements (ephemeral e-Sensor) are discussed. Demonstrations for structural, electronic, human, and memory applications are shown. This new EFI capability is demonstrated to reveal characterization of electric charge distribution creating a new field of study embracing areas of interest including electrostatic discharge (ESD) mitigation, crime scene forensics, design and materials selection for advanced sensors, dielectric morphology of structures, tether integrity, organic molecular memory, and medical diagnostic and treatment efficacy applications such as cardiac polarization wave propagation and electromyography imaging.
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A FRET sensor enables quantitative measurements of membrane charges in live cells.
Ma, Yuanqing; Yamamoto, Yui; Nicovich, Philip R; Goyette, Jesse; Rossy, Jérémie; Gooding, J Justin; Gaus, Katharina
2017-04-01
Membrane charge has a critical role in protein trafficking and signaling. However, quantification of the effective electrostatic potential of cellular membranes has remained challenging. We developed a fluorescence membrane charge sensor (MCS) that reports changes in the membrane charge of live cells via Förster resonance energy transfer (FRET). MCS is permanently attached to the inner leaflet of the plasma membrane and shows a linear, reversible and fast response to changes of the electrostatic potential. The sensor can monitor a wide range of cellular treatments that alter the electrostatic potential, such as incorporation and redistribution of charged lipids and alterations in cytosolic ion concentration. Applying the sensor to T cell biology, we used it to identify charged membrane domains in the immunological synapse. Further, we found that electrostatic interactions prevented spontaneous phosphorylation of the T cell receptor and contributed to the formation of signaling clusters in T cells.
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NASA Astrophysics Data System (ADS)
Song, Liang; Chen, Lizhen; Cao, Duanlin; Wang, Jianlong
2018-02-01
In this article, a method was performed to predict the morphology of needle-shaped crystals by analyzing the growth mechanisms for the various crystal faces. As an example, the crystal morphology of a nitroguanidine (NQ) was investigated via molecular dynamics simulations. The modified attachment energy (MEA) model was constructed by introducing surface chemistry terms and the relevant morphology of the habit crystal faces. The results indicate that the growth morphology of NQ in vacuum is dominated by {2 2 0}, {0 4 0}, {1 1 1}, {1 3 1} and {3 1 1} faces. The {2 2 0} and {0 4 0} faces are parallel to the elongation direction of the crystal, while the other faces are at the needle tips direction. The atoms or atomic groups exposed in crystal surface were used to analyze the relationship between structure and morphology. Compared to the surrounding faces, the needle tip faces have a large number of polar atoms or atomic groups. The needle tip faces have a high electronegativity on N, O atoms via molecular electrostatic potential (ESP) analysis. Furthermore, the protic solvent was used to reduce the attachment energy of the tip surfaces for achieving the purpose of inhibiting the growth of needle tips. Gamma-butyrolactone as the selected solvent inhibited effectively the growth of the needle tip faces. The predicted result is serviceable for the formation design.
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Selvarani, C; Balachandran, V; Vishwanathan, K
2014-11-11
Quantum mechanical calculations of energies, geometries and vibrational wave numbers of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine have been performed by DFT level of theory using B3LYP/6-31+G(d) and B3LYP/6-311++G(d,p) as basis sets. The optimized geometrical parameters obtained by B3LYP method show good agreement with experimental data. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the FT-IR and FT-Raman spectra of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine were also reported. Molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. Information about the size, shape, charge density distribution, and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Thermodynamic properties (heat capacity, entropy and enthalpy and Gibb's free energy) of the title compounds at different temperatures were calculated. Copyright © 2014 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Shukla, Rahul; Panini, Piyush; McAdam, C. John; Robinson, Brian H.; Simpson, Jim; Tagg, Tei; Chopra, Deepak
2017-03-01
Amongst the halogens, the involvement of bromine atoms in various types of intermolecular interactions is comparatively the least studied. In this manuscript, we report the formation of Csbnd Br⋯π interactions, with the π-rings being the cyclopentadienyl (Cp) rings of a ferrocene molecule in a newly synthesized compound (E)-1,3-dibromo-5-(2-(ferrocenyl)vinyl)benzene. We have also performed a detailed quantitative analysis on Csbnd Br⋯π interactions observed in the synthesized molecule and in several related molecules found in the Cambridge Structure Database (CSD) showing the presence of these interactions. A topological analysis based upon QTAIM theory and electrostatic potential ESP mapped on the Hirshfeld surface of these molecules confirm that these interactions are better described as "halogen bonds" wherein the electropositive region (σ-hole) on the Br-atom interacts with the electronegative region over the Cp-ring of the ferrocene. Further, the electronegative region on the bromine atom (perpendicular to the Csbnd Br bond) was observed to be involved in the formation of highly directional Csbnd H⋯Br interactions with the ∠Csbnd Br⋯H close to 90°. Thus the bromine atom is acting as both a "halogen bond donor" and "hydrogen bond acceptor" in the crystal packing with the two interactions being mutually orthogonal.
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Hua, Ying; Sun, Qi; Wang, Xiangyu; DU, Yanli; Shao, Na; Zhang, Qiwei; Zhao, Wei; Wan, Chengsong
2015-11-01
To construct enterohemorrhagic Escherichia coli (EHEC) O157:H7 strains with delection espF gene and its nucleotide fragment and with espF gene complementation. A pair of homologous arm primers was designed to amplify the gene fragment of kanamycin resistance, which was transformed into EHEC O157:H7 EDL933w strain via the PKD46 plasmid by electroporation. The replacement of the espF gene by kanamycin resistance gene through the PKD46-mediated red recombination system was confirmed by PCR and sequencing. The entire coding region of espF along with its nucleotide fragment was amplified by PCR and cloned into pBAD33 plasmid, which was transformed into a mutant strain to construct the strain with espF complementation. RT-PCR was used to verify the transcription of espF and its nucleotide fragment in the complemented mutant strain. We established EHEC O157:H7 EDL933w strains with espF gene deletion and with espF gene complementation. Both espF and its nucleotide fragment were transcribed in the complemented mutant strain. The two strains provide a basis for further study of the regulatory mechanism of espF.
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NASA Technical Reports Server (NTRS)
Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.
1992-01-01
The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.
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Confusing Aspects in the Calculation of the Electrostatic Potential of an Infinite Line of Charge
ERIC Educational Resources Information Center
Jimenez, J. L.; Campos, I.; Roa-Neri, J. A. E.
2012-01-01
In this work we discuss the trick of eliminating infinite potential of reference arguing that it corresponds to a constant of integration, in the problem of determining the electrostatic potential of an infinite line of charge with uniform density, and show how the problem must be tackled properly. The usual procedure is confusing for most…
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Bernoulli potential in type-I and weak type-II superconductors: II. Surface dipole
NASA Astrophysics Data System (ADS)
Lipavský, P.; Morawetz, K.; Koláček, J.; Mareš, J. J.; Brandt, E. H.; Schreiber, M.
2004-09-01
The Budd-Vannimenus theorem is modified to apply to superconductors in the Meissner state. The obtained identity links the surface value of the electrostatic potential to the density of free energy at the surface which allows one to evaluate the electrostatic potential observed via the capacitive pickup without the explicit solution of the charge profile.
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On the theory of electric double layer with explicit account of a polarizable co-solvent.
Budkov, Yu A; Kolesnikov, A L; Kiselev, M G
2016-05-14
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer. We formulate a modified Poisson-Boltzmann theory, using the formalism of density functional approach on the level of local density approximation taking into account the electrostatic interactions of ions and co-solvent molecules as well as their excluded volume. We derive the modified Poisson-Boltzmann equation, considering the three-component symmetric lattice gas model as a reference system and minimizing the grand thermodynamic potential with respect to the electrostatic potential. We apply present modified Poisson-Boltzmann equation to the electric double layer theory, showing that accounting for the excluded volume of co-solvent molecules and ions slightly changes the main result of our previous simplified theory. Namely, in the case of small co-solvent polarizability with its increase under the enough small surface potentials of electrode, the differential capacitance undergoes the significant growth. Oppositely, when the surface potential exceeds some threshold value (which is slightly smaller than the saturation potential), the increase in the co-solvent polarizability results in a differential capacitance decrease. However, when the co-solvent polarizability exceeds some threshold value, its increase generates a considerable enhancement of the differential capacitance in a wide range of surface potentials. We demonstrate that two qualitatively different behaviors of the differential capacitance are related to the depletion and adsorption of co-solvent molecules at the charged electrode. We show that an additive of the strongly polarizable co-solvent to an electrolyte solution can shift significantly the saturation potential in two qualitatively different manners. Namely, a small additive of strongly polarizable co-solvent results in a shift of saturation potential to higher surface potentials. On the contrary, a sufficiently large additive of co-solvent shifts the saturation potential to lower surface potentials. We obtain that an increase in the co-solvent polarizability makes the electrostatic potential profile longer-ranged. However, increase in the co-solvent concentration in the bulk leads to non-monotonic behavior of the electrostatic potential profile. An increase in the co-solvent concentration in the bulk at its sufficiently small values makes the electrostatic potential profile longer-ranged. Oppositely, when the co-solvent concentration in the bulk exceeds some threshold value, its further increase leads to decrease in electrostatic potential at all distances from the electrode.
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Control strategies of atmospheric mercury emissions from coal-fired power plants in China.
Tian, Hezhong; Wang, Yan; Cheng, Ke; Qu, Yiping; Hao, Jiming; Xue, Zhigang; Chai, Fahe
2012-05-01
Atmospheric mercury (Hg) emission from coal is one of the primary sources of anthropogenic discharge and pollution. China is one of the few countries in the world whose coal consumption constitutes about 70% of total primary energy, and over half of coals are burned directly for electricity generation. Atmospheric emissions of Hg and its speciation from coal-fired power plants are of great concern owing to their negative impacts on regional human health and ecosystem risks, as well as long-distance transport. In this paper, recent trends of atmospheric Hg emissions and its species split from coal-fired power plants in China during the period of 2000-2007 are evaluated, by integrating each plant's coal consumption and emission factors, which are classified by different subcategories of boilers, particulate matter (PM) and sulfur dioxide (SO2) control devices. Our results show that the total Hg emissions from coal-fired power plants have begun to decrease from the peak value of 139.19 t in 2005 to 134.55 t in 2007, though coal consumption growing steadily from 1213.8 to 1532.4 Mt, which can be mainly attributed to the co-benefit Hg reduction by electrostatic precipitators/fabric filters (ESPs/FFs) and wet flue gas desulfurization (WFGD), especially the sharp growth in installation of WFGD both in the new and existing power plants since 2005. In the coming 12th five-year-plan, more and more plants will be mandated to install De-NO(x) (nitrogen oxides) systems (mainly selective catalytic reduction [SCR] and selective noncatalytic reduction [SNCR]) for minimizing NO(x) emission, thus the specific Hg emission rate per ton of coal will decline further owing to the much higher co-benefit removal efficiency by the combination of SCR + ESPs/FFs + WFGD systems. Consequently, SCR + ESPs/FFs + WFGD configuration will be the main path to abate Hg discharge from coal-fired power plants in China in the near future. However advanced specific Hg removal technologies are necessary for further reduction of elemental Hg discharge in the long-term.
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Most current electrostatic surface complexation models describing ionic binding at the particle/water interface rely on the use of Poisson - Boltzmann (PB) theory for relating diffuse layer charge densities to diffuse layer electrostatic potentials. PB theory is known to contain ...
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2016-02-01
Figures Fig. 1 Optimized structure of a) 1 and b) 2 ......................................................2 Fig. 2 Electrostatic potential map of 1...3 Electrostatic potential map of 2, without a) and with b) molecule overlay...previous report.7 For the estimation of the impact sensitivities, the electrostatic maps on the 0.001 isosurfaces were generated with the scalar range
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Sharma, Vijay K.; Kudva, Indira T.; Bearson, Bradley L.; Stasko, Judith A.
2016-01-01
In Escherichia coli O157:H7 (O157), the filamentous structure of the type III secretion system is produced from the polymerization of the EspA protein. EspA filaments are essential for O157 adherence to epithelial cells. In previous studies, we demonstrated that O157 hha deletion mutants showed increased adherence to HEp-2 cells and produced abundant biofilms. Transcriptional analysis revealed increased expression of espA as well as the csgA gene, which encodes curli fimbriae that are essential for biofilm formation. In the present study, we constructed hha espA, hha csgA, and hha csgA espA deletion mutants to determine the relative importance of EspA and CsgA in O157 adherence to HEp-2 cells and biofilm formation. In vitro adherence assays, conducted at 37°C in a tissue culture medium containing 0.1% glucose, showed that HEp-2 cell adherence required EspA because hha espA and hha csgA espA mutants adhered to HEp-2 cells at higher levels only when complemented with an espA-expressing plasmid. Biofilm assays performed at 28°C in a medium lacking glucose showed dependency of biofilm formation on CsgA; however EspA was not produced under these conditions. Despite production of detectable levels of EspA at 37°C in media supplemented with 0.1% glucose, the biofilm formation occurred independent of EspA. These results indicate dependency of O157 adherence to epithelial cells on EspA filaments, while CsgA promoted biofilm formation under conditions mimicking those found in the environment (low temperature with nutrient limitations) and in the digestive tract of an host animal (higher temperature and low levels of glucose). PMID:26900701
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Surface electrostatics of lipid bilayers by EPR of a pH-sensitive spin-labeled lipid.
Voinov, Maxim A; Rivera-Rivera, Izarys; Smirnov, Alex I
2013-01-08
Many biophysical processes such as insertion of proteins into membranes and membrane fusion are governed by bilayer electrostatic potential. At the time of this writing, the arsenal of biophysical methods for such measurements is limited to a few techniques. Here we describe a, to our knowledge, new spin-probe electron paramagnetic resonance (EPR) approach for assessing the electrostatic surface potential of lipid bilayers that is based on a recently synthesized EPR probe (IMTSL-PTE) containing a reversibly ionizable nitroxide tag attached to the lipids' polar headgroup. EPR spectra of the probe directly report on its ionization state and, therefore, on electrostatic potential through changes in nitroxide magnetic parameters and the degree of rotational averaging. Further, the lipid nature of the probe provides its full integration into lipid bilayers. Tethering the nitroxide moiety directly to the lipid polar headgroup defines the location of the measured potential with respect to the lipid bilayer interface. Electrostatic surface potentials measured by EPR of IMTSL-PTE show a remarkable (within ±2%) agreement with the Gouy-Chapman theory for anionic DMPG bilayers in fluid (48°C) phase at low electrolyte concentration (50 mM) and in gel (17°C) phase at 150-mM electrolyte concentration. This agreement begins to diminish for DMPG vesicles in gel phase (17°C) upon varying electrolyte concentration and fluid phase bilayers formed from DMPG/DMPC and POPG/POPC mixtures. Possible reasons for such deviations, as well as the proper choice of an electrostatically neutral reference interface, have been discussed. Described EPR method is expected to be fully applicable to more-complex models of cellular membranes. Copyright © 2013 Biophysical Society. Published by Elsevier Inc. All rights reserved.
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Surface Electrostatics of Lipid Bilayers by EPR of a pH-Sensitive Spin-Labeled Lipid
Voinov, Maxim A.; Rivera-Rivera, Izarys; Smirnov, Alex I.
2013-01-01
Many biophysical processes such as insertion of proteins into membranes and membrane fusion are governed by bilayer electrostatic potential. At the time of this writing, the arsenal of biophysical methods for such measurements is limited to a few techniques. Here we describe a, to our knowledge, new spin-probe electron paramagnetic resonance (EPR) approach for assessing the electrostatic surface potential of lipid bilayers that is based on a recently synthesized EPR probe (IMTSL-PTE) containing a reversibly ionizable nitroxide tag attached to the lipids’ polar headgroup. EPR spectra of the probe directly report on its ionization state and, therefore, on electrostatic potential through changes in nitroxide magnetic parameters and the degree of rotational averaging. Further, the lipid nature of the probe provides its full integration into lipid bilayers. Tethering the nitroxide moiety directly to the lipid polar headgroup defines the location of the measured potential with respect to the lipid bilayer interface. Electrostatic surface potentials measured by EPR of IMTSL-PTE show a remarkable (within ±2%) agreement with the Gouy-Chapman theory for anionic DMPG bilayers in fluid (48°C) phase at low electrolyte concentration (50 mM) and in gel (17°C) phase at 150-mM electrolyte concentration. This agreement begins to diminish for DMPG vesicles in gel phase (17°C) upon varying electrolyte concentration and fluid phase bilayers formed from DMPG/DMPC and POPG/POPC mixtures. Possible reasons for such deviations, as well as the proper choice of an electrostatically neutral reference interface, have been discussed. Described EPR method is expected to be fully applicable to more-complex models of cellular membranes. PMID:23332063
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Hyperforin alleviates mood deficits of adult rats suffered from early separation.
Zhu, Minghui; Liu, Chunhua; Qin, Xuan; Yang, Zhuo
2015-11-03
In this study, we aimed to explore the effect of hyperforin (Hyp) on adult rats suffered from early separation. Wistar infant rats were randomly divided into three groups: control group (CON), early separation from parents group (ESP), and early separation from parents+treatment with 3mg/kg/day Hyp group (ESP+Hyp). Postnatal rats of ESP group and ESP+Hyp group were separated from their mothers for 6h every day on the 14th day after birth, and this separation lasted for 3 weeks, while rats of CON group had no separation. Hyperforin was intragastric administrated on the 21th day after birth, and lasted for 2 weeks in ESP+Hyp group. After separation, adult rats were evaluated by using the open field test (OFT), novelty suppressed feeding test (NSF) and forced swimming test (FST). In OFT, time spent in central grids was much shorter in ESP group compared with that of CON group. After treatment with hyperforin, time spent in central area was much longer compared with that of ESP group. In NSF, the feeding latency of ESP group was much longer than that of CON group. After treatment with hyperforin, the feeding latency was shorter compared with that of ESP group. In FST, score of ESP group was markedly higher than that of CON group. Interestingly, the score was obviously lower in ESP+Hyp group than that of ESP group. In conclusion, these results suggest that hyperforin is able to alleviate anxiety and remit depression in ESP rats. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.
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Kostova, I.J.; Hower, J.C.; Mastalerz, Maria; Vassilev, S.V.
2011-01-01
Mercury capture by fly ash C was investigated at five lignite- and subbituminous-coal-burning Bulgarian power plants (Republika, Bobov Dol, Maritza East 2, Maritza East 3, and Sliven). Although the C content of the ashes is low, never exceeding 1.6%, the Hg capture on a unit C basis demonstrates that the low-rank-coal-derived fly ash carbons are more efficient in capturing Hg than fly ash carbons from bituminous-fired power plants. While some low-C and low-Hg fly ashes do not reveal any trends of Hg versus C, the 2nd and, in particular, the 3rd electrostatic precipitator (ESP) rows at the Republika power plant do have sufficient fly ash C range and experience flue gas sufficiently cool to capture measurable amounts of Hg. The Republika 3rd ESP row exhibits an increase in Hg with increasing C, as observed in other power plants, for example, in Kentucky power plants burning Appalachian-sourced bituminous coals. Mercury/C decreases with an increase in fly ash C, suggesting that some of the C is isolated from the flue gas stream and does not contribute to Hg capture. Mercury capture increases with an increase in Brunauer-Emmett-Teller (BET) surface area and micropore surface area. The differences in Hg capture between the Bulgarian plants burning low-rank coal and high volatile bituminous-fed Kentucky power plants suggests that the variations in C forms resulting from the combustion of the different ranks also influence the efficiency of Hg capture. ?? 2010 Elsevier Ltd.
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On-Orbit 3-Dimensional Electrostatic Detumble for Generic Spacecraft Geometries
NASA Astrophysics Data System (ADS)
Bennett, Trevor J.
In recent years, there is a growing interest in active debris removal and on-orbit servicing of Earth orbiting assets. The growing need for such approaches is often exemplified by the Iridium-Kosmos collision in 2009 that generated thousands of debris fragments. There exists a variety of active debris removal and on-orbit servicing technologies in development. Conventional docking mechanisms and mechanical capture by actuated manipulators, exemplified by NASA's Restore-L mission, require slow target tumble rates or more aggressive circumnavigation rate matching. The tumble rate limitations can be overcome with flexible capture systems such nets, harpoons, or tethers yet these systems require complex deployment, towing, and/or interfacing strategies to avoid servicer and target damage. Alternatively, touchless methods overcome the tumble rate limitations by provide detumble control prior to a mechanical interface. This thesis explores electrostatic detumble technology to touchlessly reduce large target rotation rates of Geostationary satellites and debris. The technical challenges preceding flight implementation largely reside in the long-duration formation flying guidance, navigation, and control of a servicer spacecraft equipped with electrostatic charge transfer capability. Leveraging prior research into the electrostatic charging of spacecraft, electrostatic detumble control formulations are developed for both axisymmetric and generic target geometries. A novel relative position vector and associated relative orbit control approach is created to manage the long-duration proximity operations. Through detailed numerical simulations, the proposed detumble and relative motion control formulations demonstrate detumble of several thousand kilogram spacecraft tumbling at several degrees per second in only several days. The availability, either through modeling or sensing, of the relative attitude, relative position, and electrostatic potential are among key concerns with implementation of electrostatic detumble control on-orbit. Leveraging an extended Kalman filter scheme, the relative position information is readily obtained. In order to touchlessly acquire the target electrostatic potential, a nested two-time scale Kalman filter is employed to provide real-time estimates of both relative position and electrostatic potential while on-orbit. The culmination of the presented control formulations for generic spacecraft geometries, the proximity and formation flying control capability, and the availability of necessary state information provide significant contributions towards the viability of electrostatic detumble mission concepts.
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Sum rules for the uniform-background model of an atomic-sharp metal corner
NASA Astrophysics Data System (ADS)
Streitenberger, P.
1994-04-01
Analytical results are derived for the electrostatic potential of an atomic-sharp 90° metal corner in the uniform-background model. The electrostatic potential at a free jellium edge and the jellium corner, respectively, is determined exactly in terms of the energy per electron of the uniform electron gas integrated over the background density. The surface energy, the edge formation energy and the derivative of the corner formation energy with respect to the background density are given as integrals over the electrostatic potential. The present approach represents a novel approach to such sum rules, inclusive of the Budd-Vannimenus sum rules for a free jellium surface, based on general properties of linear response functions.
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Is electronic stability program effective on French roads?
Page, Yves; Cuny, Sophie
2006-03-01
This paper proposes an evaluation of the effectiveness of the electronic stability program (ESP) in terms of reduction of injury accidents in France. The method consists of 3 steps: The identification, in the French National injury accident census, of accident-involved cars for which the determination of whether or not the car was fitted with ESP is possible. A sampler of 136 cars involved in injury accidents occurred in 2000, 2001, 2002 and 2003 was then selected. But we had to restrict the analysis to only 588 Renalut Laguna's. The identification of accident situations for which we can determine whether or not ESP is pertinent ( for example ESP is pertinent for loss of control accidents whilst it is not for cars pulling out of a junction). The calculation, via a logistic regression, of the relative risk of being involved in an ESP-pertinent accident for ESP equipped cars versus unequipped cars, divided by the relative risk of being involved in a non-ESP-pertinent accident for ESP equipped cars versus unequipped cars. This relative risk is assumed to be the best estimator of ESP effectiveness. The arguments for such a method, effectiveness indicator and implicit hypothesis are presented and discussed in the paper. Based on a few assumptions, ESP is proved to be likely effective. Currently, the relative risk of being involved in an ESP-pertinent accident for ESP-equipped cars is lower (-44%, although not statistically significant) than for other cars.
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Oliva, Romina; Calamita, Giuseppe; Thornton, Janet M.; Pellegrini-Calace, Marialuisa
2010-01-01
Aquaporins are homotetrameric channel proteins, which allow the diffusion of water and small solutes across biological membranes. According to their transport function, aquaporins can be divided into “orthodox aquaporins”, which allow the flux of water molecules only, and “aquaglyceroporins”, which facilitate the diffusion of glycerol and other small solutes in addition to water. The contribution of individual residues in the pore to the selectivity of orthodox aquaporins and aquaglyceroporins is not yet fully understood. To gain insights into aquaporin selectivity, we focused on the sequence variation and electrostatics of their channels. The continuum Poisson-Boltzmann electrostatic potential along the channel was calculated and compared for ten three-dimensional-structures which are representatives of different aquaporin subfamilies, and a panel of functionally characterized mutants, for which high-accuracy three-dimensional-models could be derived. Interestingly, specific electrostatic profiles associated with the main selectivity to water or glycerol could be identified. In particular: (i) orthodox aquaporins showed a distinctive electrostatic potential maximum at the periplasmic side of the channel around the aromatic/Arg (ar/R) constriction site; (ii) aquaporin-0 (AQP0), a mammalian aquaporin with considerably low water permeability, had an additional deep minimum at the cytoplasmic side; (iii) aquaglyceroporins showed a rather flat potential all along the channel; and (iv) the bifunctional protozoan PfAQP had an unusual all negative profile. Evaluation of electrostatics of the mutants, along with a thorough sequence analysis of the aquaporin pore-lining residues, illuminated the contribution of specific residues to the electrostatics of the channels and possibly to their selectivity. PMID:20147624
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Photopolymerization Of Levitated Droplets
NASA Technical Reports Server (NTRS)
Rembaum, Alan; Rhim, Won-Kyu; Hyson, Michael T.; Chang, Manchium
1989-01-01
Experimental containerless process combines two established techniques to make variety of polymeric microspheres. In single step, electrostatically-levitated monomer droplets polymerized by ultraviolet light. Faster than multiple-step emulsion polymerization process used to make microspheres. Droplets suspended in cylindrical quadrupole electrostatic levitator. Alternating electrostatic field produces dynamic potential along axis. Process enables tailoring of microspheres for medical, scientific, and industrial applications.
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Fowler, Nicholas J.; Blanford, Christopher F.
2017-01-01
Abstract Blue copper proteins, such as azurin, show dramatic changes in Cu2+/Cu+ reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high‐level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long‐range electrostatic changes and hence can be modeled accurately with continuum electrostatics. PMID:28815759
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Parsaee, Zohreh; Haratipour, Pouya; Lariche, Milad Janghorban; Vojood, Arash
2018-03-01
A novel high selective colorimetric chemosensor was introduced based on a nano diphenyl-based Schiff base (H 2 L), 2,2'-((1E,1'E)-(((hexylazanediyl)bis(4,1-phenylene))bis(methanylylidene))bis(azanylylidene))bis(4-methylphenol) that synthesized using sonochemical method. H 2 L was characterized by FT-IR, MS, TGA, 1 H NMR, 13 C NMR, SEM and elemental analysis techniques, then fabricated as the portable strips for sensing copper (II) ions in aqueous media. The binding interaction between H 2 L and various metal ions was investigated by UV-Vis spectroscopic that showed favorable coordination toward Cu 2+ ion. H 2 L exhibited binding-induced color changes from yellow to pink and practically no interference in the presence of other metal ions, i.e., Cr 2+ , Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Zn 2+ , Cd 2+ , Hg 2+ , Pb 2+ , Mg 2+ and Ca 2+ . The chemsensor showd the color change from yellow to pink in presence of copper (II) ion in aqueous media due to binging of H 2 L and Cu (II). This sensor can determine the copper (II) at in the rang of 7.5 × 10 -8 -1.8 × 10 -5 mol L -1 with a correlation equation: Absorbance = 0.0450[Cu 2+ ] × 10 -6 + 0.71 and R 2 = 0.975 and low detection limit of 1.89 × 10 -8 mol L -1 . Density functional theory (DFT) calculations were carried out at the B3LYP levels of theory with B3LYP/6-311+G(d,p) and LANL2DZ/6-311+G(d,p) basis sets for chemosensor and its copper complex respectively. The optimized geometry, harmonic vibrational frequencies, 1 H NMR and 13 C NMR chemical, Molecular orbital (M.O.), Mulliken population analysis (MPA), contour of Electrostatic Potential (ESP) and Molecular Electrostatic Potential (MEP) map of H 2 L were calculated which show good agreement with behavior of sensor for detection of Cu 2+ ion. Copyright © 2017 Elsevier B.V. All rights reserved.
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Energetic storm particle events in coronal mass ejection-driven shocks
NASA Astrophysics Data System (ADS)
Mäkelä, P.; Gopalswamy, N.; Akiyama, S.; Xie, H.; Yashiro, S.
2011-08-01
We investigate the variability in the occurrence of energetic storm particle (ESP) events associated with shocks driven by coronal mass ejections (CMEs). The interplanetary shocks were detected during the period from 1996 to 2006. First, we analyze the CME properties near the Sun. The CMEs with an ESP-producing shock are faster ($\\langle$VCME$\\rangle$ = 1088 km/s) than those driving shocks without an ESP event ($\\langle$VCME$\\rangle$ = 771 km/s) and have a larger fraction of halo CMEs (67% versus 38%). The Alfvénic Mach numbers of shocks with an ESP event are on average 1.6 times higher than those of shocks without. We also contrast the ESP event properties and frequency in shocks with and without a type II radio burst by dividing the shocks into radio-loud (RL) and radio-quiet (RQ) shocks, respectively. The shocks seem to be organized into a decreasing sequence by the energy content of the CMEs: RL shocks with an ESP event are driven by the most energetic CMEs, followed by RL shocks without an ESP event, then RQ shocks with and without an ESP event. The ESP events occur more often in RL shocks than in RQ shocks: 52% of RL shocks and only ˜33% of RQ shocks produced an ESP event at proton energies above 1.8 MeV; in the keV energy range the ESP frequencies are 80% and 65%, respectively. Electron ESP events were detected in 19% of RQ shocks and 39% of RL shocks. In addition, we find that (1) ESP events in RQ shocks are less intense than those in RL shocks; (2) RQ shocks with ESP events are predominately quasi-perpendicular shocks; (3) their solar sources are located slightly to the east of the central meridian; and (4) ESP event sizes show a modest positive correlation with the CME and shock speeds. The observation that RL shocks tend to produce more frequently ESP events with larger particle flux increases than RQ shocks emphasizes the importance of type II bursts in identifying solar events prone to producing high particle fluxes in the near-Earth space. However, the trend is not definitive. If there is no type II emission, an ESP event is less likely but not absent. The variability in the probability and size of ESP events most likely reflects differences in the shock formation in the low corona and changes in the properties of the shocks as they propagate through interplanetary space and the escape efficiency of accelerated particles from the shock front.
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Textbook Treatments of Electrostatic Potential Maps in General and Organic Chemistry
ERIC Educational Resources Information Center
Hinze, Scott R.; Williamson, Vickie M.; Deslongchamps, Ghislain; Shultz, Mary Jane; Williamson, Kenneth C.; Rapp, David N.
2013-01-01
Electrostatic potential maps (EPMs) allow for representation of key molecular-level information in a relatively simple and inexpensive format. As these visualizations become more prevalent in instruction, it is important to determine how students are exposed to them and supported in their use. A systematic review of current general and organic…
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ERIC Educational Resources Information Center
Lindsey, Beth A.
2014-01-01
This paper describes an investigation into student reasoning about potential energy in the context of introductory electrostatics. Similar incorrect reasoning patterns emerged both in written questions administered after relevant instruction and in one-on-one interviews. These reasoning patterns are also prevalent in responses to questions posed…
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Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.
Zimmermann, Nils E R; Hannah, Daniel C; Rong, Ziqin; Liu, Miao; Ceder, Gerbrand; Haranczyk, Maciej; Persson, Kristin A
2018-02-01
We report on a scheme for estimating intercalant jump-diffusion barriers that are typically obtained from demanding density functional theory-nudged elastic band calculations. The key idea is to relax a chain of states in the field of the electrostatic potential that is averaged over a spherical volume using different finite-size ion models. For magnesium migrating in typical intercalation materials such as transition-metal oxides, we find that the optimal model is a relatively large shell. This data-driven result parallels typical assumptions made in models based on Onsager's reaction field theory to quantitatively estimate electrostatic solvent effects. Because of its efficiency, our potential of electrostatics-finite ion size (PfEFIS) barrier estimation scheme will enable rapid identification of materials with good ionic mobility.
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Pak, Jhang Ho; Bashir, Qudsia; Kim, In Ki; Hong, Sung-Jong; Maeng, Sejung; Bahk, Young Yil; Kim, Tong-Soo
2017-06-01
Cholangiocarcinoma (CCA) is a slow-growing but highly metastatic cancer. Its metastatic potential largely explains its high mortality rate. A recognized risk factor for CCA development is infection with the liver flukes Opisthorchis viverrini and Clonorchis sinensis. We previously reported that the excretory-secretory products (ESPs) of C. sinensis promoted the three-dimensional aggregation and invasion of CCA cells. In the present study, a quantitative real-time PCR array of extracellular matrix (ECM) and adhesion molecules was used to examine the regulatory mechanism of ESP-mediated CCA cell migration and invasion. In particular, the expression levels of integrin α isoforms and β4 were upregulated in response to ESPs. Increased expression of integrin β4 was probably correlated with activation of focal adhesion kinase (FAK) and the steroid receptor coactivator (Src) family kinase and the subsequent activation of two downstream focal adhesion molecules, paxillin and vinculin. Moreover, inhibition of FAK/Src activation reduced paxillin and vinculin phosphorylation and attenuated ESP-induced CCA cell migration and invasion. These findings suggest that the integrin β4-FAK/Src signaling axis may play a crucial role in clonorchiasis-associated CCA metastasis during tumor progression. Copyright © 2017 Elsevier B.V. All rights reserved.
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Chen, Chun-Yen; Chang, Yu-Han
2018-06-01
Microalgae cultivation using wastewater is an approach for simultaneous wastewater treatment and biofuels/chemicals productions. In this study, three microalgae species Chorella vulgaris ESP-31, Chorella sorokiniana CY-1 and Scenedesmus sp. were cultivated using coke-making wastewater generated from a steel-making company. Of these, C.vulgaris ESP-31 had the best tolerance towards wastewater, with maximal biomass concentration of 2.82 g/l and lipid productivity of 32.3 mg/l/d. The highest biomass concentration 3.98 g/l and lipid productivity of 47.1 mg/l/d was obtained in 20% wastewater. Immobilization approach was applied to boost biomass growth and lipid production. Both maximal biomass growth (5.17 g/l) and lipid productivity (68.4 mg/l/d) was significantly enhanced with activated charcoal addition. Semi-batch cultivation resulted in stable biomass production and lipid productivity of 5.18 g/l and 77.3 mg/l/d, respectively. This study has revealed that C. vulgaris ESP-31 is a potential candidate for growth in coke making wastewater and biofuel production. Copyright © 2018 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.
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Kappus, Rebecca M.; Ranadive, Sushant M.; Yan, Huimin; Lane, Abbi D.; Cook, Marc D.; Hall, Grenita; Harvey, I. Shevon; Wilund, Kenneth R.; Woods, Jeffrey A.; Fernhall, Bo
2012-01-01
Objective Left ventricular end systolic pressure (LV ESP) is important in assessing left ventricular performance. LV ESP is usually derived from prediction equations. It is unknown whether these equations are accurate at rest or following exercise in a young, healthy population. Design We compared measured LV ESP versus LV ESP values from the prediction equations at rest, 15 minutes and 30 minutes following peak aerobic exercise in 60 participants. Methods LV ESP was obtained by applanation tonometry at rest, 15 minutes post and 30 minutes post peak cycle exercise. Results Measured LV ESP was significantly lower (p<0.05) at all time points in comparison to the two calculated values. Measured LV ESP decreased significantly from rest at both the post15 and post30 time points (p<0.05) and changed differently in comparison to the calculated values (significant interaction; p<0.05). The two LV ESP equations were also significantly different from each other (p<0.05) and changed differently over time (significant interaction; p<0.05). Conclusions These data indicate that the two prediction equations commonly used did not accurately predict either resting or post exercise LV ESP in a young, healthy population. Thus, LV ESP needs to be individually determined in young healthy participants. Non-invasive measurement through applanation tonometry appears to allow for a more accurate determination of LV ESP. PMID:22721862
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Kieslich, Chris A; Morikis, Dimitrios
2012-01-01
The interaction between complement fragment C3d and complement receptor 2 (CR2) is a key aspect of complement immune system activation, and is a component in a link between innate and adaptive immunities. The complement immune system is an ancient mechanism for defense, and can be found in species that have been on Earth for the last 600 million years. However, the link between the complement system and adaptive immunity, which is formed through the association of the B-cell co-receptor complex, including the C3d-CR2 interaction, is a much more recent adaptation. Human C3d and CR2 have net charges of -1 and +7 respectively, and are believed to have evolved favoring the role of electrostatics in their functions. To investigate the role of electrostatics in the function and evolution of human C3d and CR2, we have applied electrostatic similarity methods to identify regions of evolutionarily conserved electrostatic potential based on 24 homologues of complement C3d and 4 homologues of CR2. We also examine the effects of structural perturbation, as introduced through molecular dynamics and mutations, on spatial distributions of electrostatic potential to identify perturbation resistant regions, generated by so-called electrostatic "hot-spots". Distributions of electrostatic similarity based on families of perturbed structures illustrate the presence of electrostatic "hot-spots" at the two functional sites of C3d, while the surface of CR2 lacks electrostatic "hot-spots" despite its excessively positive nature. We propose that the electrostatic "hot-spots" of C3d have evolved to optimize its dual-functionality (covalently attaching to pathogen surfaces and interaction with CR2), which are both necessary for the formation B-cell co-receptor complexes. Comparison of the perturbation resistance of the electrostatic character of the homologues of C3d suggests that there was an emergence of a new role of electrostatics, and a transition in the function of C3d, after the divergence of jawless fish.
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Kieslich, Chris A.; Morikis, Dimitrios
2012-01-01
The interaction between complement fragment C3d and complement receptor 2 (CR2) is a key aspect of complement immune system activation, and is a component in a link between innate and adaptive immunities. The complement immune system is an ancient mechanism for defense, and can be found in species that have been on Earth for the last 600 million years. However, the link between the complement system and adaptive immunity, which is formed through the association of the B-cell co-receptor complex, including the C3d-CR2 interaction, is a much more recent adaptation. Human C3d and CR2 have net charges of −1 and +7 respectively, and are believed to have evolved favoring the role of electrostatics in their functions. To investigate the role of electrostatics in the function and evolution of human C3d and CR2, we have applied electrostatic similarity methods to identify regions of evolutionarily conserved electrostatic potential based on 24 homologues of complement C3d and 4 homologues of CR2. We also examine the effects of structural perturbation, as introduced through molecular dynamics and mutations, on spatial distributions of electrostatic potential to identify perturbation resistant regions, generated by so-called electrostatic “hot-spots”. Distributions of electrostatic similarity based on families of perturbed structures illustrate the presence of electrostatic “hot-spots” at the two functional sites of C3d, while the surface of CR2 lacks electrostatic “hot-spots” despite its excessively positive nature. We propose that the electrostatic “hot-spots” of C3d have evolved to optimize its dual-functionality (covalently attaching to pathogen surfaces and interaction with CR2), which are both necessary for the formation B-cell co-receptor complexes. Comparison of the perturbation resistance of the electrostatic character of the homologues of C3d suggests that there was an emergence of a new role of electrostatics, and a transition in the function of C3d, after the divergence of jawless fish. PMID:23300422
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[Bacteriophage λ: electrostatic properties of the genome and its elements].
Krutinina, G G; Krutinin, E A; Kamzolova, S G; Osypov, A A
2015-01-01
Bacteriophage λ is a classical model object in molecular biology, but little is still known on the physical properties of its DNA and regulatory elements. A study was made of the electrostatic properties of phage λ DNA and regulatory elements. A global electrostatic potential distribution along the phage genome was found to be nonuniform with main regulatory elements being located in a limited region with a high potential. The RNA polymerase binding frequency on the linearized phage chromosome directly correlates with its local potential. Strong promoters of the phage and its host Escherichia coli have distinct electrostatic upstream elements, which differ in nucleotide sequence. Attachment and recombination sites of phage λ and its host have a higher potential, which possibly facilitates their recognition by integrase. Phage λ and host Rho-independent terminators have a symmetrical M-shaped potential profile, which only slightly depends on the annotated terminator palindrome length, and occur in a region with a substantially higher potential, which may cause polymerase retention, facilitating the formation of a terminator hairpin in RNA. It was concluded that virtually all elements of phage λ genome have potential distribution specifics, which are related to their structural properties and may play a role in their biological function. The global potential distribution along the phage genome reflects the architecture of the regulation of its transcription and integration in the host genome.
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Electrostatic potential profiles of molecular conductors
NASA Astrophysics Data System (ADS)
Liang, G. C.; Ghosh, A. W.; Paulsson, M.; Datta, S.
2004-03-01
The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by influencing its energy levels and wave functions. We illustrate some of the issues involved by evaluating the potential profiles for a conducting gold wire and an aromatic phenyl dithiol molecule in various geometries. The potential profile is obtained by solving Poisson’s equation with boundary conditions set by the contact electrochemical potentials and coupling the result self-consistently with a nonequilibrium Green’s function formulation of transport. The overall shape of the potential profile (ramp versus flat) depends on the feasibility of transverse screening of electric fields. Accordingly, the screening is better for a thick wire, a multiwalled nanotube, or a close-packed self-assembled monolayer, in comparison to a thin wire, a single-walled nanotube, or an isolated molecular conductor. The electrostatic potential further governs the alignment or misalignment of intramolecular levels, which can strongly influence the molecular current voltage (I V) characteristic. An external gate voltage can modify the overall potential profile, changing the I V characteristic from a resonant conducting to a saturating one. The degree of saturation and gate modulation depends on the availability of metal-induced-gap states and on the electrostatic gate control parameter set by the ratio of the gate oxide thickness to the channel length.
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2012-01-01
Background The Poisson-Boltzmann (PB) equation and its linear approximation have been widely used to describe biomolecular electrostatics. Generalized Born (GB) models offer a convenient computational approximation for the more fundamental approach based on the Poisson-Boltzmann equation, and allows estimation of pairwise contributions to electrostatic effects in the molecular context. Results We have implemented in a single program most common analyses of the electrostatic properties of proteins. The program first computes generalized Born radii, via a surface integral and then it uses generalized Born radii (using a finite radius test particle) to perform electrostic analyses. In particular the ouput of the program entails, depending on user's requirement: 1) the generalized Born radius of each atom; 2) the electrostatic solvation free energy; 3) the electrostatic forces on each atom (currently in a dvelopmental stage); 4) the pH-dependent properties (total charge and pH-dependent free energy of folding in the pH range -2 to 18; 5) the pKa of all ionizable groups; 6) the electrostatic potential at the surface of the molecule; 7) the electrostatic potential in a volume surrounding the molecule; Conclusions Although at the expense of limited flexibility the program provides most common analyses with requirement of a single input file in PQR format. The results obtained are comparable to those obtained using state-of-the-art Poisson-Boltzmann solvers. A Linux executable with example input and output files is provided as supplementary material. PMID:22536964
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Electric Potential and Electric Field Imaging with Applications
NASA Technical Reports Server (NTRS)
Generazio, Ed
2016-01-01
The technology and techniques for remote quantitative imaging of electrostatic potentials and electrostatic fields in and around objects and in free space is presented. Electric field imaging (EFI) technology may be applied to characterize intrinsic or existing electric potentials and electric fields, or an externally generated electrostatic field may be used for (illuminating) volumes to be inspected with EFI. The baseline sensor technology, electric field sensor (e-sensor), and its construction, optional electric field generation (quasistatic generator), and current e-sensor enhancements (ephemeral e-sensor) are discussed. Demonstrations for structural, electronic, human, and memory applications are shown. This new EFI capability is demonstrated to reveal characterization of electric charge distribution, creating a new field of study that embraces areas of interest including electrostatic discharge mitigation, crime scene forensics, design and materials selection for advanced sensors, dielectric morphology of structures, inspection of containers, inspection for hidden objects, tether integrity, organic molecular memory, and medical diagnostic and treatment efficacy applications such as cardiac polarization wave propagation and electromyography imaging.
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Warwicker, J
1989-03-20
A method of calculating the electrostatic potential energy between two molecules, using finite difference potential, is presented. A reduced charge set is used so that the interaction energy can be calculated as the two static molecules explore their full six-dimensional configurational space. The energies are contoured over surfaces fixed to each molecule with an interactive computer graphics program. For two crystal structures (trypsin-trypsin inhibitor and anti-lysozyme Fab-lysozyme), it is found that the complex corresponds to highly favourable interacting regions in the contour plots. These matches arise from a small number of protruding basic residues interacting with enhanced negative potential in each case. The redox pair cytochrome c peroxidase-cytochrome c exhibits an extensive favourably interacting surface within which a possible electron transfer complex may be defined by an increased electrostatic complementarity, but a decreased electrostatic energy. A possible substrate transfer configuration for the glycolytic enzyme pair glyceraldehyde phosphate dehydrogenase-phosphoglycerate kinase is presented.
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ERIC Educational Resources Information Center
Guerin, Stephen M.; Guerin, Clark L.
1979-01-01
Discusses a phenomenon called Extrasensory Perception (ESP) whereby information is gained directly by the mind without the use of the ordinary senses. Experiments in ESP and the basic equipment and methods are presented. Statistical evaluation of ESP experimental results are also included. (HM)
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Potential Polymeric Sphere Construction Materials for a Spacecraft Electrostatic Shield
NASA Technical Reports Server (NTRS)
Smith, Joseph G., Jr.; Smith, Trent; Williams, Martha; Youngquist, Robert; Mendell, Wendell
2006-01-01
An electrostatic shielding concept for spacecraft radiation protection under NASA s Exploration Systems Research and Technology Program was evaluated for its effectiveness and feasibility. The proposed shield design is reminiscent of a classic quadrupole with positively and negatively charged spheres surrounding the spacecraft. The project addressed materials, shield configuration, power supply, and compared its effectiveness to that of a passive shield. The report herein concerns the identification of commercially available materials that could be used in sphere fabrication. It was found that several materials were needed to potentially construct the spheres for an electrostatic shield operating at 300 MV.
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Monitoring system including an electronic sensor platform and an interrogation transceiver
Kinzel, Robert L.; Sheets, Larry R.
2003-09-23
A wireless monitoring system suitable for a wide range of remote data collection applications. The system includes at least one Electronic Sensor Platform (ESP), an Interrogator Transceiver (IT) and a general purpose host computer. The ESP functions as a remote data collector from a number of digital and analog sensors located therein. The host computer provides for data logging, testing, demonstration, installation checkout, and troubleshooting of the system. The IT transmits signals from one or more ESP's to the host computer to the ESP's. The IT host computer may be powered by a common power supply, and each ESP is individually powered by a battery. This monitoring system has an extremely low power consumption which allows remote operation of the ESP for long periods; provides authenticated message traffic over a wireless network; utilizes state-of-health and tamper sensors to ensure that the ESP is secure and undamaged; has robust housing of the ESP suitable for use in radiation environments; and is low in cost. With one base station (host computer and interrogator transceiver), multiple ESP's may be controlled at a single monitoring site.
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A pure polysaccharide from Ephedra sinica treating on arthritis and inhibiting cytokines expression.
Wang, Qiuhong; Shu, Zunpeng; Xing, Na; Xu, Bingqing; Wang, Changfu; Sun, Guibo; Sun, Xiaobo; Kuang, Haixue
2016-05-01
In our previous study, we found that the acidic polysaccharides of Ephedra sinica had immunosuppressive effect to treat rheumatoid arthritis and the pure polysaccharide ESP-B4 was the main composition of the acidic polysaccharides. At present, the exact molecular mechanism of ESP-B4 on treating arthritis is unclear. We are thus evaluating the properties of ESP-B4 on LPS-induced THP-1 pro-monocytic cells and adjuvant-induced arthritis in Wistar rats via TLR4. In vitro, ESP-B4 decreased the production of cytokines induced by LPS. In addition, ESP-B4 reduced the LPS-stimulated nuclear translocation of p65 subunit of NF-κB. Pretreatment with ESP-B4 significantly down-regulated the phosphorylation of MAPKs induced by LPS. Furthermore, in vivo, after 12 days of disease induced by adjuvant, rats were treated with ESP-B4 for 16 days. ESP-B4 significantly improved all parameters of inflammation. ESP-B4 reduced the release of inflammatory factors and cytokines by inhibiting the TLR4 signaling pathway to treat rheumatoid arthritis. Copyright © 2016 Elsevier B.V. All rights reserved.
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Electrostatic particle trap for ion beam sputter deposition
Vernon, Stephen P.; Burkhart, Scott C.
2002-01-01
A method and apparatus for the interception and trapping of or reflection of charged particulate matter generated in ion beam sputter deposition. The apparatus involves an electrostatic particle trap which generates electrostatic fields in the vicinity of the substrate on which target material is being deposited. The electrostatic particle trap consists of an array of electrode surfaces, each maintained at an electrostatic potential, and with their surfaces parallel or perpendicular to the surface of the substrate. The method involves interception and trapping of or reflection of charged particles achieved by generating electrostatic fields in the vicinity of the substrate, and configuring the fields to force the charged particulate material away from the substrate. The electrostatic charged particle trap enables prevention of charged particles from being deposited on the substrate thereby enabling the deposition of extremely low defect density films, such as required for reflective masks of an extreme ultraviolet lithography (EUVL) system.
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Månsson, Maria; Phipps, Richard K; Gram, Lone; Munro, Murray H G; Larsen, Thomas O; Nielsen, Kristian F
2010-06-25
Microbial natural products (NP) cover a high chemical diversity, and in consequence extracts from microorganisms are often complex to analyze and purify. A distribution analysis of calculated pK(a) values from the 34390 records in Antibase2008 revealed that within pH 2-11, 44% of all included compounds had an acidic functionality, 17% a basic functionality, and 9% both. This showed a great potential for using ion-exchange chromatography as an integral part of the separation procedure, orthogonal to the classic reversed-phase strategy. Thus, we investigated the use of an "explorative solid-phase extraction" (E-SPE) protocol using SAX, Oasis MAX, SCX, and LH-20 columns for targeted exploitation of chemical functionalities. E-SPE provides a minimum of fractions (15) for chemical and biological analyses and implicates development into a preparative scale methodology. Overall, this allows fast extract prioritization, easier dereplication, mapping of biological activities, and formulation of a purification strategy.
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Palm Oil Fuel Ash (POFA) and Eggshell Powder (ESP) as Partial Replacement for Cement in Concrete
NASA Astrophysics Data System (ADS)
Ezdiani Mohamad, Mazizah; Mahmood, Ali A.; Min, Alicia Yik Yee; Nur Nadhira A., R.
2018-03-01
This study is an attempt to partially replace Ordinary Portland cement (OPC) in concrete with palm oil fuel ash (POFA) and eggshell powder (ESP). The mix proportions of POFA and ESP were varied at 10% of cement replacement and compared with OPC concrete as control specimen. The fineness of POFA is characterized by passing through 300 μm sieve and ESP by passing through 75 μm sieve. Compressive strength testing was conducted on concrete specimens to determine the optimum mix proportion of POFA and ESP. Generally the compressive strength of OPC concrete is higher compared to POFA-ESP concrete. Based on the results of POFA-ESP concrete overall, it shows that the optimum mix proportion of concrete is 6%POFA:4% ESP achieved compressive strength of 38.60 N/mm2 at 28 days. The compressive strength of OPC concrete for the same period was 42.37 N/mm2. Higher water demand in concrete is needed due to low fineness of POFA that contributing to low compressive strength of POFA-ESP concrete. However, the compressive strength and workability of the POFA-ESP concrete were within the ranges typically encountered in regular concrete mixtures indicating the viability of this replacement procedure for structural and non-structural applications.
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Electrostatics of a Family of Conducting Toroids
ERIC Educational Resources Information Center
Lekner, John
2009-01-01
An exact solution is found for the electrostatic potential of a family of conducting charged toroids. The toroids are characterized by two lengths "a" and "b", with "a" greater than or equal to "2b". They are closed, with no hole in the "doughnut". The results are obtained by considering the potential of two equal charges, displaced from the…
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ERIC Educational Resources Information Center
Williamson, Vickie M.; Hegarty, Mary; Deslongchamps, Ghislain; Williamson, Kenneth C., III
2013-01-01
This pilot study examined students' use of ball-and-stick images versus electrostatic potential maps when asked questions about electron density, positive charge, proton attack, and hydroxide attack with six different molecules (two alcohols, two carboxylic acids, and two hydroxycarboxylic acids). Students' viewing of these dual images…
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NASA Astrophysics Data System (ADS)
Khasanshin, Rashid; Novikov, Lev
Action of charged particles on low-conductive dielectrics causes formation of areas with a high charge density inside; their fields may give rise to development of electrostatic discharge between the charged area and the surface of the dielectric. Discharge channels are growing due to breakdown of dielectric and formation of a conducting phase. Generation of the channels is a complex stochastic process accompanied by such physical and chemical processes as ionization, gas formation, heating, and so on, which cause formation of conducting phase in a glass. That is why no quantitative theory describing formation of conductive channels has been formulated yet. The study of electrostatic discharges in dielectrics under radiation is essential both from a scientific point of view and for the solution of applied problems. In particular, interaction of a spacecraft with ambient plasma causes accumulation of electric charges on its surface producing, as a consequence, electric potential between the spacecraft surface and the plasma. For example, potentials on the surface of satellites operating on a geostationary orbit reach up to 20 kV. Elec-trostatic discharges caused by such potentials can produce not only the considerable electromag-netic interference, but also lead to the destruction of hardware components and structural ele-ments. Electrostatic charging due to electrons from the Earth’s radiation belts causes degradation of solar arrays as a result of surface and internal electrostatic discharges. In the work, surface of K-208 spacecraft solar array protective coatings irradiated by 20 and 40 keV electrons and protons has studied using by AFM methods. Traces of electrostatic dis-charges at different radiation flux densities were analyzed.
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LEO high voltage solar array arcing response model, continuation 5
NASA Technical Reports Server (NTRS)
Metz, Roger N.
1989-01-01
The modeling of the Debye Approximation electron sheaths in the edge and strip geometries was completed. Electrostatic potentials in these sheaths were compared to NASCAP/LEO solutions for similar geometries. Velocity fields, charge densities and particle fluxes to the biased surfaces were calculated for all cases. The major conclusion to be drawn from the comparisons of our Debye Approximation calculations with NASCAP-LEO output is that, where comparable biased structures can be defined and sufficient resolution obtained, these results are in general agreement. Numerical models for the Child-Langmuir, high-voltage electron sheaths in the edge and strip geometries were constructed. Electrostatic potentials were calculated for several cases in each of both geometries. Velocity fields and particle fluxes were calculated. The self-consistent solution process was carried through one cycle and output electrostatic potentials compared to NASCAP-type input potentials.
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Electrostatic Field Invisibility Cloak
NASA Astrophysics Data System (ADS)
Lan, Chuwen; Yang, Yuping; Geng, Zhaoxin; Li, Bo; Zhou, Ji
2015-11-01
The invisibility cloak has been drawing much attention due to its new concept for manipulating many physical fields, from oscillating wave fields (electromagnetic, acoustic and elastic) to static magnetic fields, dc electric fields, and diffusive fields. Here, an electrostatic field invisibility cloak has been theoretically investigated and experimentally demonstrated to perfectly hide two dimensional objects without disturbing their external electrostatic fields. The desired cloaking effect has been achieved via both cancelling technology and transformation optics (TO). This study demonstrates a novel way for manipulating electrostatic fields, which shows promise for a wide range of potential applications.
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First-principles simulations of electrostatic interactions between dust grains
NASA Astrophysics Data System (ADS)
Itou, H.; Amano, T.; Hoshino, M.
2014-12-01
We investigated the electrostatic interaction between two identical dust grains of an infinite mass immersed in homogeneous plasma by employing first-principles N-body simulations combined with the Ewald method. We specifically tested the possibility of an attractive force due to overlapping Debye spheres (ODSs), as was suggested by Resendes et al. [Phys. Lett. A 239, 181-186 (1998)]. Our simulation results demonstrate that the electrostatic interaction is repulsive and even stronger than the standard Yukawa potential. We showed that the measured electric field acting on the grain is highly consistent with a model electrostatic potential around a single isolated grain that takes into account a correction due to the orbital motion limited theory. Our result is qualitatively consistent with the counterargument suggested by Markes and Williams [Phys. Lett. A 278, 152-158 (2000)], indicating the absence of the ODS attractive force.
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NASA Astrophysics Data System (ADS)
Scaduto, David A.; Lubinsky, Anthony R.; Rowlands, John A.; Kenmotsu, Hidenori; Nishimoto, Norihito; Nishino, Takeshi; Tanioka, Kenkichi; Zhao, Wei
2014-03-01
We have previously proposed SAPHIRE (scintillator avalanche photoconductor with high resolution emitter readout), a novel detector concept with potentially superior spatial resolution and low-dose performance compared with existing flat-panel imagers. The detector comprises a scintillator that is optically coupled to an amorphous selenium photoconductor operated with avalanche gain, known as high-gain avalanche rushing photoconductor (HARP). High resolution electron beam readout is achieved using a field emitter array (FEA). This combination of avalanche gain, allowing for very low-dose imaging, and electron emitter readout, providing high spatial resolution, offers potentially superior image quality compared with existing flat-panel imagers, with specific applications to fluoroscopy and breast imaging. Through the present collaboration, a prototype HARP sensor with integrated electrostatic focusing and nano- Spindt FEA readout technology has been fabricated. The integrated electron-optic focusing approach is more suitable for fabricating large-area detectors. We investigate the dependence of spatial resolution on sensor structure and operating conditions, and compare the performance of electrostatic focusing with previous technologies. Our results show a clear dependence of spatial resolution on electrostatic focusing potential, with performance approaching that of the previous design with external mesh-electrode. Further, temporal performance (lag) of the detector is evaluated and the results show that the integrated electrostatic focusing design exhibits comparable or better performance compared with the mesh-electrode design. This study represents the first technical evaluation and characterization of the SAPHIRE concept with integrated electrostatic focusing.
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Electrostatic steering and ionic tethering in enzyme-ligand binding: insights from simulations.
Wade, R C; Gabdoulline, R R; Lüdemann, S K; Lounnas, V
1998-05-26
To bind at an enzyme's active site, a ligand must diffuse or be transported to the enzyme's surface, and, if the binding site is buried, the ligand must diffuse through the protein to reach it. Although the driving force for ligand binding is often ascribed to the hydrophobic effect, electrostatic interactions also influence the binding process of both charged and nonpolar ligands. First, electrostatic steering of charged substrates into enzyme active sites is discussed. This is of particular relevance for diffusion-influenced enzymes. By comparing the results of Brownian dynamics simulations and electrostatic potential similarity analysis for triose-phosphate isomerases, superoxide dismutases, and beta-lactamases from different species, we identify the conserved features responsible for the electrostatic substrate-steering fields. The conserved potentials are localized at the active sites and are the primary determinants of the bimolecular association rates. Then we focus on a more subtle effect, which we will refer to as "ionic tethering." We explore, by means of molecular and Brownian dynamics simulations and electrostatic continuum calculations, how salt links can act as tethers between structural elements of an enzyme that undergo conformational change upon substrate binding, and thereby regulate or modulate substrate binding. This is illustrated for the lipase and cytochrome P450 enzymes. Ionic tethering can provide a control mechanism for substrate binding that is sensitive to the electrostatic properties of the enzyme's surroundings even when the substrate is nonpolar.
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Effect of Membrane Tension on the Electric Field and Dipole Potential of Lipid Bilayer Membrane
Warshaviak, Dora Toledo; Muellner, Michael J.; Chachisvilis, Mirianas
2011-01-01
The dipole potential of lipid bilayer membrane controls the difference in permeability of the membrane to oppositely charged ions. We have combined molecular dynamics (MD) simulations and experimental studies to determine changes in electric field and electrostatic potential of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) lipid bilayer in response to applied membrane tension. MD simulations based on CHARMM36 force field showed that electrostatic potential of DOPC bilayer decreases by ~45 mV in the physiologically relevant range of membrane tension values (0 to 15 dyn/cm). The electrostatic field exhibits a peak (~0.8×109 V/m) near the water/lipid interface which shifts by 0.9 Å towards the bilayer center at 15 dyn/cm. Maximum membrane tension of 15 dyn/cm caused 6.4% increase in area per lipid, 4.7% decrease in bilayer thickness and 1.4% increase in the volume of the bilayer. Dipole-potential sensitive fluorescent probes were used to detect membrane tension induced changes in DOPC vesicles exposed to osmotic stress. Experiments confirmed that dipole potential of DOPC bilayer decreases at higher membrane tensions. These results are suggestive of a potentially new mechanosensing mechanism by which mechanically induced structural changes in the lipid bilayer membrane could modulate the function of membrane proteins by altering electrostatic interactions and energetics of protein conformational states. PMID:21722624
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NASA Astrophysics Data System (ADS)
Sawada, Asuka; Hatano, Hironori; Akimitsu, Moe; Cao, Qinghong; Yamasaki, Kotaro; Tanabe, Hiroshi; Ono, Yasushi; TS-Group Team
2017-10-01
We have been investigating 2D potential profile of global merging tokamaks to solve high-power heating of magnetic reconnection in TS-3 and TS-3U (ST, FRC:R =0.2m, 1985-, 2017-) and TS-4 (ST, FRC:R =0.5m, 2000-), UTST (ST:R =0.45m, 2008-) and MAST (ST:R = 0.9m, 2000-) devices. These experiments made clear that the electrostatic potential well is formed not only in the downstream area of magnetic reconnection but also in the whole common (reconnected) flux area of two merging flux tubes: tokamak plasmas. This fact suggests that the ion acceleration/heating occurs in much wider region than the reconnection downstream. We studied how the potential structure depends on key reconnection parameters:guide toroidal field and plasma collisionality. We found the polarity of the guide toroidal field determines those of potential hills and wells, indicating their formation is affected by the Hall effect. The peak value of the electrostatic potential well decreased with gas pressure increasing, suggesting plasma collisionality suppresses the Hall effect. The relationship between the electrostatic potential structure and anomalous ion heating is being studied as a possible cause for the high-power heating of fast magnetic reconnection. This work was supported by JSPS KAKENHI Grant Numbers 15H05750, 15K14279 and 17H04863.
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Benchmarking ensemble streamflow prediction skill in the UK
NASA Astrophysics Data System (ADS)
Harrigan, Shaun; Prudhomme, Christel; Parry, Simon; Smith, Katie; Tanguy, Maliko
2018-03-01
Skilful hydrological forecasts at sub-seasonal to seasonal lead times would be extremely beneficial for decision-making in water resources management, hydropower operations, and agriculture, especially during drought conditions. Ensemble streamflow prediction (ESP) is a well-established method for generating an ensemble of streamflow forecasts in the absence of skilful future meteorological predictions, instead using initial hydrologic conditions (IHCs), such as soil moisture, groundwater, and snow, as the source of skill. We benchmark when and where the ESP method is skilful across a diverse sample of 314 catchments in the UK and explore the relationship between catchment storage and ESP skill. The GR4J hydrological model was forced with historic climate sequences to produce a 51-member ensemble of streamflow hindcasts. We evaluated forecast skill seamlessly from lead times of 1 day to 12 months initialized at the first of each month over a 50-year hindcast period from 1965 to 2015. Results showed ESP was skilful against a climatology benchmark forecast in the majority of catchments across all lead times up to a year ahead, but the degree of skill was strongly conditional on lead time, forecast initialization month, and individual catchment location and storage properties. UK-wide mean ESP skill decayed exponentially as a function of lead time with continuous ranked probability skill scores across the year of 0.75, 0.20, and 0.11 for 1-day, 1-month, and 3-month lead times, respectively. However, skill was not uniform across all initialization months. For lead times up to 1 month, ESP skill was higher than average when initialized in summer and lower in winter months, whereas for longer seasonal and annual lead times skill was higher when initialized in autumn and winter months and lowest in spring. ESP was most skilful in the south and east of the UK, where slower responding catchments with higher soil moisture and groundwater storage are mainly located; correlation between catchment base flow index (BFI) and ESP skill was very strong (Spearman's rank correlation coefficient = 0.90 at 1-month lead time). This was in contrast to the more highly responsive catchments in the north and west which were generally not skilful at seasonal lead times. Overall, this work provides scientific justification for when and where use of such a relatively simple forecasting approach is appropriate in the UK. This study, furthermore, creates a low cost benchmark against which potential skill improvements from more sophisticated hydro-meteorological ensemble prediction systems can be judged.
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Voinov, Maxim A.; Smirnov, Alex I.
2016-01-01
Electrostatic interactions are known to play one of the major roles in the myriad of biochemical and biophysical processes. In this Chapter we describe biophysical methods to probe local electrostatic potentials of proteins and lipid bilayer systems that is based on an observation of reversible protonation of nitroxides by EPR. Two types of the electrostatic probes are discussed. The first one includes methanethiosulfonate derivatives of protonatable nitroxides that could be used for highly specific covalent modification of the cysteine’s sulfhydryl groups. Such spin labels are very similar in magnetic parameters and chemical properties to conventional MTSL making them suitable for studying local electrostatic properties of protein-lipid interfaces. The second type of EPR probes is designed as spin-labeled phospholipids having a protonatable nitroxide tethered to the polar head group. The probes of both types report on their ionization state through changes in magnetic parameters and a degree of rotational averaging, thus, allowing one to determine the electrostatic contribution to the interfacial pKa of the nitroxide, and, therefore, determining the local electrostatic potential. Due to their small molecular volume these probes cause a minimal perturbation to the protein or lipid system while covalent attachment secure the position of the reporter nitroxides. Experimental procedures to characterize and calibrate these probes by EPR and also the methods to analyze the EPR spectra by least-squares simulations are also outlined. The ionizable nitroxide labels and the nitroxide-labeled phospholipids described so far cover an exceptionally wide pH range from ca. 2.5 to 7.0 pH units making them suitable to study a broad range of biophysical phenomena especially at the negatively charged lipid bilayer surfaces. The rationale for selecting proper electrostatically neutral interface for calibrating such probes and example of studying surface potential of lipid bilayer is also described. PMID:26477252
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Fowler, Nicholas J; Blanford, Christopher F; Warwicker, Jim; de Visser, Sam P
2017-11-02
Blue copper proteins, such as azurin, show dramatic changes in Cu 2+ /Cu + reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high-level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights the factors contributing to the reduction potential change. Finally, reduction potentials are predicted for a series of 124 new mutants that have not yet been investigated experimentally. Several mutants are identified that are located well over 10 Å from the copper center that change the reduction potential by more than 85 mV. The work shows that secondary coordination sphere mutations mostly lead to long-range electrostatic changes and hence can be modeled accurately with continuum electrostatics. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.
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ESP IMPROVEMENTS AT POWER PLANTS
An on-going ORD and OIA collaborative project in the Newly Independent States (NIS) is designed to upgrade ESPs used in NIS power plants and has laid the foundation for implementing cost-effective ESP modernization efforts at power plants. Thus far, state-of-the-art ESP performan...
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NASA Astrophysics Data System (ADS)
Oh, Y. J.; Jo, W.; Yang, Y.; Park, S.
2007-04-01
The authors report growth media dependence of electrostatic force characteristics in Escherichia coli O157:H7 biofilm through local measurement by electrostatic force microscopy (EFM). The difference values of electrostatic interaction between the bacterial surface and the abiotic surface show an exponential decay behavior during biofilm development. In the EFM data, the biofilm in the low nutrient media shows a faster decay than the biofilm in the rich media. The surface potential in the bacterial cells was changed from 957to149mV. Local characterization of extracellular materials extracted from the bacteria reveals the progress of the biofilm formation and functional complexities.
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NASA Astrophysics Data System (ADS)
Prathap Reddy, K.
2016-11-01
An ‘electrostatic bathtub potential’ is defined and analytical expressions for the time period and amplitude of charged particles in this potential are obtained and compared with simulations. These kinds of potentials are encountered in linear electrostatic ion traps, where the potential along the axis appears like a bathtub. Ion traps are used in basic physics research and mass spectrometry to store ions; these stored ions make oscillatory motion within the confined volume of the trap. Usually these traps are designed and studied using ion optical software, but in this work the bathtub potential is reproduced by making two simple modifications to the harmonic oscillator potential. The addition of a linear ‘k 1|x|’ potential makes the simple harmonic potential curve steeper with a sharper turn at the origin, while the introduction of a finite-length zero potential region at the centre reproduces the flat region of the bathtub curve. This whole exercise of modelling a practical experimental situation in terms of a well-known simple physics problem may generate interest among readers.
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2014-01-01
Background Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulate solutions of bovine serum albumin and of hen egg white lysozyme. Results We found that the inclusion of the long-range electrostatic correction increased the accuracy of both the protein-protein interaction profiles and the protein diffusion coefficients at low ionic strength. Conclusions An advantage of this method is the low additional computational cost required to treat long-range electrostatic interactions in large biomacromolecular systems. Moreover, the implementation described here for BD simulations of protein solutions can also be applied in implicit solvent molecular dynamics simulations that make use of gridded interaction potentials. PMID:25045516
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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.
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Kappus, Rebecca M; Ranadive, Sushant M; Yan, Huimin; Lane, Abbi D; Cook, Marc D; Hall, Grenita; Harvey, I Shevon; Wilund, Kenneth R; Woods, Jeffrey A; Fernhall, Bo
2013-01-01
Left ventricular end systolic pressure (LV ESP) is important in assessing left ventricular performance and is usually derived from prediction equations. It is unknown whether these equations are accurate at rest or following exercise in a young, healthy population. Measured LV ESP vs. LV ESP values from the prediction equations were compared at rest, 15 min and 30 min following peak aerobic exercise in 60 participants. LV ESP was obtained by applanation tonometry at rest, 15 min post and 30 min post peak cycle exercise. Measured LV ESP was significantly lower (p<0.05) at all time points in comparison to the two calculated values. Measured LV ESP decreased significantly from rest at both the post15 and post30 time points (p<0.05) and changed differently in comparison to the calculated values (significant interaction; p<0.05). The two LV ESP equations were also significantly different from each other (p<0.05) and changed differently over time (significant interaction; p<0.05). The two commonly used prediction equations did not accurately predict either resting or post exercise LV ESP in a young, healthy population. Thus, LV ESP needs to be individually determined in young, healthy participants. Non-invasive measurement through applanation tonometry appears to allow for a more accurate determination of LV ESP. Copyright © 2012 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.
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Somodi, P K; Twitchett-Harrison, A C; Midgley, P A; Kardynał, B E; Barnes, C H W; Dunin-Borkowski, R E
2013-11-01
Two-dimensional finite element simulations of electrostatic dopant potentials in parallel-sided semiconductor specimens that contain p-n junctions are used to assess the effect of the electrical state of the surface of a thin specimen on projected potentials measured using off-axis electron holography in the transmission electron microscope. For a specimen that is constrained to have an equipotential surface, the simulations show that the step in the projected potential across a p-n junction is always lower than would be predicted from the properties of the bulk device, but is relatively insensitive to the value of the surface state energy, especially for thicker specimens and higher dopant concentrations. The depletion width measured from the projected potential, however, has a complicated dependence on specimen thickness. The results of the simulations are of broader interest for understanding the influence of surfaces and interfaces on electrostatic potentials in nanoscale semiconductor devices. © 2013 Elsevier B.V. All rights reserved.
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State, Emotionality, Belief, and Absorption in ESP Scoring.
ERIC Educational Resources Information Center
Reid, Gordon; And Others
1982-01-01
Incorporated both the state and emotionality aspects of extrasensory perception (ESP) using subjects (N=50) in three groups: hypnotic, relaxed, and control. An ESP sender attempted to transmit highly emotional stimuli. Found no evidence for the occurrence of ESP, and instructional variables and subject characteristics had no effect. (JAC)
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A Study of ESP in Hyperkinetic Children.
ERIC Educational Resources Information Center
Jampolsky, Gerald G.; Haight, Maryellen J.
Evaluated with 10 hyperkinetic Ss (9- to 13-years-old) was whether hyperkinetic children have more extrasensory perception (ESP) than normal children and learn ESP skills more rapidly than other children. Ss were administered the Operational Assessment Tool ESP teaching instrument. Results did not support the hypothesis that hyperkinetic children…
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ERIC Educational Resources Information Center
Waters, Alan
This paper asserts that a gap is developing in English for Special Purposes (ESP) between theory and practice, between received wisdom and grassroots activity that are important to understand when considering the future of ESP. Evidence for these gaps in ESP are discussed in detail in the context of course design, academic input, and the…
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Li, Junhui; Zhang, Yue; Song, Yanzhai; Zhang, Hui; Fan, Jiangbo; Li, Qun; Zhang, Dongfen; Xue, Yongbiao
2017-01-01
Self-incompatibility (SI) is a self/non-self discrimination system found widely in angiosperms and, in many species, is controlled by a single polymorphic S-locus. In the Solanaceae, Rosaceae and Plantaginaceae, the S-locus encodes a single S-RNase and a cluster of S-locus F-box (SLF) proteins to control the pistil and pollen expression of SI, respectively. Previous studies have shown that their cytosolic interactions determine their recognition specificity, but the physical force between their interactions remains unclear. In this study, we show that the electrostatic potentials of SLF contribute to the pollen S specificity through a physical mechanism of 'like charges repel and unlike charges attract' between SLFs and S-RNases in Petunia hybrida. Strikingly, the alteration of a single C-terminal amino acid of SLF reversed its surface electrostatic potentials and subsequently the pollen S specificity. Collectively, our results reveal that the electrostatic potentials act as a major physical force between cytosolic SLFs and S-RNases, providing a mechanistic insight into the self/non-self discrimination between cytosolic proteins in angiosperms. © 2016 The Authors The Plant Journal © 2016 John Wiley & Sons Ltd.
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The PDI genes of wheat and their syntenic relationship to the esp2 locus of rice.
Johnson, Joshua C; Appels, Rudi; Bhave, Mrinal
2006-04-01
The storage protein polymers in the endosperm, stabilised by disulphide bonds, determine a number of processing qualities of wheat dough. The enzyme protein disulphide isomerase (PDI), involved in the formation of disulphide bonds, is strongly suggested to play a role in the formation of wheat storage protein bodies. Reports of the rice mutant esp2 exhibiting aberrant storage protein deposition in conjunction with a lack of PDI expression provided strong indications of a direct role for PDI in storage protein deposition. The potential significance of wheat PDI prompted the present studies into exploring any orthology between wheat PDI genes and rice PDI and esp2 loci. By designing allele-specific (AS)-polymerase chain reaction (PCR) markers, two of the three wheat PDI genes could be genetically mapped to group 4 chromosomes and showed close association with GERMIN genes. Physical mapping led to localisation of wheat PDI genes to chromosomal "bins" on the proximal section of chromosome 4AL and distal sections of 4BS and 4DS. Identification of the putative PDI gene of rice and its comparison to the esp2 locus revealed that they were present at similar positions on the short arm of chromosome 11. Analysis of a large section of the PDI-containing section of rice chromosome 11S revealed a number of putative orthologues from The Institute for Genomic Research Triticum aestivum Gene Index database, of which five had been mapped, each localising to group 4 chromosomes, many in good agreement with our mapping results. The results strongly suggest a close linkage between the esp2 marker and the PDI gene of rice and an orthology between the PDI loci of rice and wheat and predict quantitative-trait loci involved in storage protein deposition at the PDI loci.
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Pan, Wei; Shen, Yujuan; Han, Xiuming; Wang, Ying; Liu, Hua; Jiang, Yanyan; Zhang, Yumei; Wang, Yanjuan; Xu, Yuxin; Cao, Jianping
2014-01-01
Background Cystic hydatid disease (CHD) is caused by the larval stages of the cestode and affects humans and domestic animals worldwide. Protoscoleces (PSCs) are one component of the larval stages that can interact with both definitive and intermediate hosts. Previous genomic and transcriptomic data have provided an overall snapshot of the genomics of the growth and development of this parasite. However, our understanding of how PSCs subvert the immune response of hosts and maintains metabolic adaptation remains unclear. In this study, we used Roche 454 sequencing technology and in silico secretome analysis to explore the transcriptome profiles of the PSCs from E. granulosus and elucidate the potential functions of the excretory-secretory proteins (ESPs) released by the parasite. Methodology/Principal Findings A large number of nonredundant sequences as unigenes were generated (26,514), of which 22,910 (86.4%) were mapped to the newly published E. granulosus genome and 17,705 (66.8%) were distributed within the coding sequence (CDS) regions. Of the 2,280 ESPs predicted from the transcriptome, 138 ESPs were inferred to be involved in the metabolism of carbohydrates, while 124 ESPs were inferred to be involved in the metabolism of protein. Eleven ESPs were identified as intracellular enzymes that regulate glycolysis/gluconeogenesis (GL/GN) pathways, while a further 44 antigenic proteins, 25 molecular chaperones and four proteases were highly represented. Many proteins were also found to be significantly enriched in development-related signaling pathways, such as the TGF-β receptor pathways and insulin pathways. Conclusions/Significance This study provides valuable information on the metabolic adaptation of parasites to their hosts that can be used to aid the development of novel intervention targets for hydatid treatment and control. PMID:25500817
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Combining technologies to create bioactive hybrid scaffolds for bone tissue engineering.
Nandakumar, Anandkumar; Barradas, Ana; de Boer, Jan; Moroni, Lorenzo; van Blitterswijk, Clemens; Habibovic, Pamela
2013-01-01
Combining technologies to engineer scaffolds that can offer physical and chemical cues to cells is an attractive approach in tissue engineering and regenerative medicine. In this study, we have fabricated polymer-ceramic hybrid scaffolds for bone regeneration by combining rapid prototyping (RP), electrospinning (ESP) and a biomimetic coating method in order to provide mechanical support and a physico-chemical environment mimicking both the organic and inorganic phases of bone extracellular matrix (ECM). Poly(ethylene oxide terephthalate)-poly(buthylene terephthalate) (PEOT/PBT) block copolymer was used to produce three dimensional scaffolds by combining 3D fiber (3DF) deposition, and ESP, and these constructs were then coated with a Ca-P layer in a simulated physiological solution. Scaffold morphology and composition were studied using scanning electron microscopy (SEM) coupled to energy dispersive X-ray analyzer (EDX) and Fourier Tranform Infrared Spectroscopy (FTIR). Bone marrow derived human mesenchymal stromal cells (hMSCs) were cultured on coated and uncoated 3DF and 3DF + ESP scaffolds for up to 21 d in basic and mineralization medium and cell attachment, proliferation, and expression of genes related to osteogenesis were assessed. Cells attached, proliferated and secreted ECM on all the scaffolds. There were no significant differences in metabolic activity among the different groups on days 7 and 21. Coated 3DF scaffolds showed a significantly higher DNA amount in basic medium at 21 d compared with the coated 3DF + ESP scaffolds, whereas in mineralization medium, the presence of coating in 3DF+ESP scaffolds led to a significant decrease in the amount of DNA. An effect of combining different scaffolding technologies and material types on expression of a number of osteogenic markers (cbfa1, BMP-2, OP, OC and ON) was observed, suggesting the potential use of this approach in bone tissue engineering.
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Byappanahalli, M.N.; Przybyla-Kelly, K.; Shively, D.A.; Whitman, R.L.
2008-01-01
The enterococcal surface protein (esp) gene found in Enterococcus faecalis and E. faecium has recently been explored as a marker of sewage pollution in recreational waters but its occurrence and distribution in environmental enterococci has not been well-documented. If the esp gene is found in environmental samples, there are potential implications for microbial source tracking applications. In the current study, a total of 452 samples (lake water, 100; stream water, 129; nearshore sand, 96; and backshore sand, 71; Cladophora sp. (Chlorophyta), 41; and periphyton (mostly Bacillariophyceae), 15) collected from the coastal watersheds of southern Lake Michigan were selectively cultured for enterococci and then analyzed for the esp gene by PCR, targeting E. faecalis/ E. faecium (espfs/fm) and E. faecium (espfm). Overall relative frequencies for espfs/fm and espfm were 27.4 and 5.1%. Respective percent frequency for the espfs/fm and espfm was 36 and 14% in lake water; 38.8 and 2.3% in stream water; 24 and 6.3% in nearshore sand; 0% in backshore sand; 24.4 and 0% in Cladophora sp.; and 33.3 and 0% in periphyton. The overall occurrence of both espfs/fm and espfm was significantly related (χ2 = 49, P espfs/fm increased in lake and stream water and nearshore sand. Further, E. coli and enterococci cell densities were significant predictors for espfs/fm occurrence in post-rain lake water, but espfm was not. F+ coliphage densities were not significant predictors for espfm or espfs/fm gene incidence. In summary, the differential occurrence of the esp gene in the environment suggests that it is not limited to human fecal sources and thus may weaken its use as a reliable tool in discriminating contaminant sources (i.e., human vs nonhuman).
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2016-09-01
2 Fig. 2 Electrostatic potential map of 1, without a) and with b) molecule overlay...3 Fig. 3 Electrostatic potential map of 2, without a) and with b) molecule overlay...3 Fig. 4 Electrostatic potential map of 3, without a) and
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The use of nano-sized eggshell powder for calcium fortification of cow?s and buffalo?s milk yogurts.
El-Shibiny, Safinaze; El-Gawad, Mona Abd El-Kader Mohamed Abd; Assem, Fayza Mohamed; El-Sayed, Samah Mosbah
2018-01-01
Calcium is an essential element for the growth, activity, and maintenance of the human body. Eggshells are a waste product which has received growing interest as a cheap and effective source of dietary calcium. Yogurt is a food which can be fortified with functional additives, including calcium. The aim of this study was to produce yogurt with a high calcium content by fortification with nano-sized eggshell powder (nano-ESP). Nano-sized ESP was prepared from pre-boiled and dried eggshell, using a ball mill. Yogurt was prepared from cow’s milk supplemented with 3% skimmed milk powder, and from buffalo’s milk fortified with 0.1, 0.2 and 0.3% and 0.1, 0.3 and 0.5% nano-ESP respectively. Electron microscopic transmission showed that the powder consisted of nano-sized crystalline struc- tures (~10 nm). Laser scattering showed that particles followed a normal distribution pattern with z-average of 590.5 nm, and had negative zeta-potential of –9.33 ±4.2 mV. Results regarding changes in yogurt composi- tion, acid development, calcium distribution, biochemical changes, textural parameters and sensory attributes have been presented and discussed. The addition of up to 0.3% nano-ESP made cow and buffalo high-calcium yogurts with an acceptable composition and quality. High-calcium yogurt may offer better health benefits, such as combating osteoporosis.
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Development and Applications of a Mobile Ecogenomic Sensor
NASA Astrophysics Data System (ADS)
Yamahara, K.; Preston, C. M.; Pargett, D.; Jensen, S.; Roman, B.; Walz, K.; Birch, J. M.; Hobson, B.; Kieft, B.; Zhang, Y.; Ryan, J. P.; Chavez, F.; Scholin, C. A.
2016-12-01
Modern molecular biological analytical methods have revolutionized our understanding of organism diversity in the ocean. Such advancements have profound implications for use in environmental research and resource management. However, the application of such technology to comprehensively document biodiversity and understand ecosystem processes in an ocean setting will require repeated observations over vast space and time scales. A fundamental challenge associated with meeting that requirement is acquiring discrete samples over spatial scales and frequencies necessary to document cause-and-effect relationships that link biological processes to variable physical and chemical gradients in rapidly changing water masses. Accomplishing that objective using ships alone is not practical. We are working to overcome this fundamental challenge by developing a new generation of biological instrumentation, the third generation ESP (3G ESP). The 3G ESP is a robotic device that automates sample collection, preservation, and/or in situ processing for real-time target molecule detection. Here we present the development of the 3G ESP and its integration with a Tethys-class Long Range AUV (LRAUV), and demonstrate its ability to collect and preserve material for subsequent metagenomic and quantitative PCR (qPCR) analyses. Further, we elucidate the potential of employing multiple mobile ecogenomic sensors to monitor ocean biodiversity, as well as following ecosystems over time to reveal time/space relationships of biological processes in response to changing environmental conditions.
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Electrostatic forces in planetary rings
NASA Technical Reports Server (NTRS)
Goertz, C. K.; Shan, Linhua; Havnes, O.
1988-01-01
The average charge on a particle in a particle-plasma cloud, the plasma potential inside the cloud, and the Coulomb force acting on the particle are calculated. The net repulsive electrostatic force on a particle depends on the plasma density, temperature, density of particles, particle size, and the gradient of the particle density. In a uniformly dense ring the electrostatic repulsion is zero. It is also shown that the electrostatic force acts like a pressure force, that even a collisionless ring can be stable against gravitational collapse, and that a finite ring thickness does not necessarily imply a finite velocity dispersion. A simple criterion for the importance of electrostatic forces in planetary rings is derived which involves the calculation of the vertical ring thickness which would result if only electrostatic repulsion were responsible for the finite ring thickness. Electrostatic forces are entirely negligible in the main rings of Saturn and the E and G rings. They may also be negligible in the F ring. However, the Uranian rings and Jupiter's ring seem to be very much influenced by electrostatic repulsion. In fact, electrostatic forces could support a Jovian ring which is an order of magnitude more dense than observed.
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NASA Astrophysics Data System (ADS)
Jiang, Fan; Chen, Jingwen; Bi, Han; Li, Luying; Jing, Wenkui; Zhang, Jun; Dai, Jiangnan; Che, Renchao; Chen, Changqing; Gao, Yihua
2018-01-01
Non-polar a-plane n-ZnO/p-AlGaN and n-ZnO/i-ZnO/p-AlGaN heterojunction film light-emitting diodes (LEDs) are fabricated with good crystalline quality. The optical measurements show obvious performance enhancement with i-ZnO layer insertion. Off-axis electron holography reveals a potential drop of ˜1.5 V across the heterojunctions with typical p-n junction characteristics. It is found that the electrostatic potentials are inclined and the corresponding electrostatic fields are opposite to each other in n-ZnO and p-AlGaN regions. The electrostatic fields are mainly attributed to strain induced piezoelectric polarizations. After an insertion of an i-ZnO layer into the p-n heterojunction, comparatively flat electrostatic potential generates in the intrinsic ZnO region and contributes to faster movements of the injected electrons and holes, making the i-ZnO layer more conductive to the radiative recombination with enhanced exciton recombination possibilities and at last the LED performance enhancement.
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A retrospective of the career of Ray Herb
NASA Astrophysics Data System (ADS)
Norton, G. A.; Ferry, J. A.; Daniel, R. E.; Klody, G. M.
1999-04-01
Ray Herb's career in the development of electrostatic accelerators spans 65 years. He began in 1933 by pressurizing a Van de Graaff generator, for the first time. Over the next six years, the group at the University of Wisconsin, under his direction, developed the fundamentals of equipotential rings, potential grading, corona triode control, and other basic mechanisms for the practical use of electrostatic accelerators while making fundamental contributions to experimental nuclear physics. This group held the world's record in sustaining potential difference of 4.5 MV. During World War II, he worked on radar at the Radiation Laboratory. After the war, Herb resumed his career with further fundamental contributions including metal/ceramic bonding, ultrahigh vacuum pumping, negative ion source development and metal charge carriers. The company, National Electrostatics, under his direction manufactured the accelerator which still holds the world's record for the highest sustained potential difference of 32±1.5 MV. Throughout his career he led teams which made the electrostatic accelerator a valuable tool for applications in a wide variety of scientific fields, well beyond nuclear physics.
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Hower, J.C.; Trimble, A.S.; Eble, C.F.; Palmer, C.A.; Kolker, A.
1999-01-01
Fly ash samples were collected in November and December of 1994, from generating units at a Kentucky power station using high- and low-sulfur feed coals. The samples are part of a two-year study of the coal and coal combustion byproducts from the power station. The ashes were wet screened at 100, 200, 325, and 500 mesh (150, 75, 42, and 25 ??m, respectively). The size fractions were then dried, weighed, split for petrographic and chemical analysis, and analyzed for ash yield and carbon content. The low-sulfur "heavy side" and "light side" ashes each have a similar size distribution in the November samples. In contrast, the December fly ashes showed the trend observed in later months, the light-side ash being finer (over 20 % more ash in the -500 mesh [-25 ??m] fraction) than the heavy-side ash. Carbon tended to be concentrated in the coarse fractions in the December samples. The dominance of the -325 mesh (-42 ??m) fractions in the overall size analysis implies, though, that carbon in the fine sizes may be an important consideration in the utilization of the fly ash. Element partitioning follows several patterns. Volatile elements, such as Zn and As, are enriched in the finer sizes, particularly in fly ashes collected at cooler, light-side electrostatic precipitator (ESP) temperatures. The latter trend is a function of precipitation at the cooler-ESP temperatures and of increasing concentration with the increased surface area of the finest fraction. Mercury concentrations are higher in high-carbon fly ashes, suggesting Hg adsorption on the fly ash carbon. Ni and Cr are associated, in part, with the spinel minerals in the fly ash. Copyright ?? 1999 Taylor & Francis.
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Introduction to investigations of the negative corona and EHD flow in gaseous two-phase fluids
NASA Astrophysics Data System (ADS)
Jerzy, MIZERACZYK; Artur, BERENDT
2018-05-01
Research interests have recently been directed towards electrical discharges in multi-phase environments. Natural electrical discharges, such as lightning and coronas, occur in the Earth’s atmosphere, which is actually a mixture of gaseous phase (air) and suspended solid and liquid particulate matters (PMs). An example of an anthropogenic gaseous multi-phase environment is the flow of flue gas through electrostatic precipitators (ESPs), which are generally regarded as a mixture of a post-combustion gas with solid PM and microdroplets suspended in it. Electrical discharges in multi-phase environments, the knowledge of which is scarce, are becoming an attractive research subject, offering a wide variety of possible discharges and multi-phase environments to be studied. This paper is an introduction to electrical discharges in multi-phase environments. It is focused on DC negative coronas and accompanying electrohydrodynamic (EHD) flows in a gaseous two-phase fluid formed by air (a gaseous phase) and solid PM (a solid phase), run under laboratory conditions. The introduction is based on a review of the relevant literature. Two cases will be considered: the first case is of a gaseous two-phase fluid, initially motionless in a closed chamber before being subjected to a negative corona (with the needle-to-plate electrode arrangement), which afterwards induces an EHD flow in the chamber, and the second, of a gaseous two-phase fluid flowing transversely with respect to the needle-to-plate electrode axis along a chamber with a corona discharge running between the electrodes. This review-based introductory paper should be of interest to theoretical researchers and modellers in the field of negative corona discharges in single- or two-phase fluids, and for engineers who work on designing EHD devices (such as ESPs, EHD pumps, and smoke detectors).
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Surgical Training and the Early Specialization Program: Analysis of a National Program.
Klingensmith, Mary E; Potts, John R; Merrill, Walter H; Eberlein, Timothy J; Rhodes, Robert S; Ashley, Stanley W; Valentine, R James; Hunter, John G; Stain, Steven C
2016-04-01
The Early Specialization Program (ESP) in surgery was designed by the American Board of Surgery, the American Board of Thoracic Surgery, and the Residency Review Committees for Surgery and Thoracic Surgery to allow surgical trainees dual certification in general surgery (GS) and either vascular surgery (VS) or cardiothoracic surgery (CTS) after 6 to 7 years of training. After more than 10 years' experience, this analysis was undertaken to evaluate efficacy. American Board of Surgery and American Board of Thoracic Surgery records of VS and CTS ESP trainees were queried to evaluate qualifying exam and certifying exam performance. Case logs were examined and compared with contemporaneous non-ESP trainees. Opinions of programs directors of GS, VS, and CTS and ESP participants were solicited via survey. Twenty-six CTS ESP residents have completed training at 10 programs and 16 VS ESP at 6 programs. First-time pass rates on American Board of Surgery qualifying and certifying exams were superior to time-matched peers; greater success in specialty specific examinations was also found. Trainees met required case minimums for GS despite shortened time in GS. By survey, 85% of programs directors endorsed satisfaction with ESP, and 90% endorsed graduate readiness for independent practice. Early Specialization Program participants report increased mentorship and independence, greater competence for practice, and overall satisfaction with ESP. Individuals in ESP programs in VS and CTS were successful in passing GS and specialty exams and achieving required operative cases, despite an accelerated training track. Programs directors and participants report satisfaction with the training and confidence that ESP graduates are prepared for independent practice. This documented success supports ESP training in any surgical subspecialty, including comprehensive GS. Copyright © 2016 American College of Surgeons. Published by Elsevier Inc. All rights reserved.
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Weiss, André; Joerss, Hanna; Brockmeyer, Jens
2014-01-01
EspPα and EspI are serine protease autotransporters found in enterohemorrhagic Escherichia coli. They both belong to the SPATE autotransporter family and are believed to contribute to pathogenicity via proteolytic cleavage and inactivation of different key host proteins during infection. Here, we describe the specific cleavage and functional inactivation of serine protease inhibitors (serpins) by EspPα and compare this activity with the related SPATE EspI. Serpins are structurally related proteins that regulate vital protease cascades, such as blood coagulation and inflammatory host response. For the rapid determination of serpin cleavage sites, we applied direct MALDI-TOF-MS or ESI-FTMS analysis of coincubations of serpins and SPATE proteases and confirmed observed cleavage positions using in-gel-digest of SDS-PAGE-separated degradation products. Activities of both serpin and SPATE protease were assessed in a newly developed photometrical assay using chromogenic peptide substrates. EspPα cleaved the serpins α1-protease inhibitor (α1-PI), α1-antichymotrypsin, angiotensinogen, and α2-antiplasmin. Serpin cleavage led to loss of inhibitory function as demonstrated for α1-PI while EspPα activity was not affected. Notably, EspPα showed pronounced specificity and cleaved procoagulatory serpins such as α2-antiplasmin while the anticoagulatory antithrombin III was not affected. Together with recently published research, this underlines the interference of EspPα with hemostasis or inflammatory responses during infection, while the observed interaction of EspI with serpins is likely to be not physiologically relevant. EspPα-mediated serpin cleavage occurred always in flexible loops, indicating that this structural motif might be required for substrate recognition. PMID:25347319
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Ferroelectric hydration shells around proteins: electrostatics of the protein-water interface.
LeBard, David N; Matyushov, Dmitry V
2010-07-22
Numerical simulations of hydrated proteins show that protein hydration shells are polarized into a ferroelectric layer with large values of the average dipole moment magnitude and the dipole moment variance. The emergence of the new polarized mesophase dramatically alters the statistics of electrostatic fluctuations at the protein-water interface. The linear response relation between the average electrostatic potential and its variance breaks down, with the breadth of the electrostatic fluctuations far exceeding the expectations of the linear response theories. The dynamics of these non-Gaussian electrostatic fluctuations are dominated by a slow (approximately = 1 ns) component that freezes in at the temperature of the dynamical transition of proteins. The ferroelectric shell propagates 3-5 water diameters into the bulk.
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Voinov, Maxim A; Smirnov, Alex I
2015-01-01
Electrostatic interactions are known to play a major role in the myriad of biochemical and biophysical processes. Here, we describe biophysical methods to probe local electrostatic potentials of proteins and lipid bilayer systems that are based on an observation of reversible protonation of nitroxides by electron paramagnetic resonance (EPR). Two types of probes are described: (1) methanethiosulfonate derivatives of protonatable nitroxides for highly specific covalent modification of the cysteine's sulfhydryl groups and (2) spin-labeled phospholipids with a protonatable nitroxide tethered to the polar head group. The probes of both types report on their ionization state through changes in magnetic parameters and degree of rotational averaging, thus, allowing the electrostatic contribution to the interfacial pKa of the nitroxide, and, therefore, the local electrostatic potential to be determined. Due to their small molecular volume, these probes cause a minimal perturbation to the protein or lipid system. Covalent attachment secures the position of the reporter nitroxides. Experimental procedures to characterize and calibrate these probes by EPR, and also the methods to analyze the EPR spectra by simulations are outlined. The ionizable nitroxide labels and the nitroxide-labeled phospholipids described so far cover an exceptionally wide range of ca. 2.5-7.0 pH units, making them suitable to study a broad range of biophysical phenomena, especially at the negatively charged lipid bilayer surfaces. The rationale for selecting proper electrostatically neutral interface for probe calibration, and examples of lipid bilayer surface potential studies, are also described. © 2015 Elsevier Inc. All rights reserved.
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Electrostatic steering and ionic tethering in enzyme–ligand binding: Insights from simulations
Wade, Rebecca C.; Gabdoulline, Razif R.; Lüdemann, Susanna K.; Lounnas, Valère
1998-01-01
To bind at an enzyme’s active site, a ligand must diffuse or be transported to the enzyme’s surface, and, if the binding site is buried, the ligand must diffuse through the protein to reach it. Although the driving force for ligand binding is often ascribed to the hydrophobic effect, electrostatic interactions also influence the binding process of both charged and nonpolar ligands. First, electrostatic steering of charged substrates into enzyme active sites is discussed. This is of particular relevance for diffusion-influenced enzymes. By comparing the results of Brownian dynamics simulations and electrostatic potential similarity analysis for triose-phosphate isomerases, superoxide dismutases, and β-lactamases from different species, we identify the conserved features responsible for the electrostatic substrate-steering fields. The conserved potentials are localized at the active sites and are the primary determinants of the bimolecular association rates. Then we focus on a more subtle effect, which we will refer to as “ionic tethering.” We explore, by means of molecular and Brownian dynamics simulations and electrostatic continuum calculations, how salt links can act as tethers between structural elements of an enzyme that undergo conformational change upon substrate binding, and thereby regulate or modulate substrate binding. This is illustrated for the lipase and cytochrome P450 enzymes. Ionic tethering can provide a control mechanism for substrate binding that is sensitive to the electrostatic properties of the enzyme’s surroundings even when the substrate is nonpolar. PMID:9600896
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Report on Lessons Learned from the NP 2010 Early Site Permit Program FINAL REPORT
DOE Office of Scientific and Technical Information (OSTI.GOV)
None, None
2008-03-26
This report provides a summary of lessons learned from the demonstration of the licensing process for three Early Site Permit (ESP) applications supported as part of the Department of Energy’s (DOE) Nuclear Power 2010 (NP 2010) program. The ESP process was established by the Nuclear Regulatory Commission (NRC) to enable completion of the site evaluation component of nuclear power plant licensing under 10 CFR Part 52 before a utility makes a decision to build a plant. Early Site Permits are valid for 10 to 20 years and can be renewed for an additional 10 to 20 years. NRC review ofmore » an ESP application addresses site safety issues, environmental protection issues, and plans for coping with emergencies. Successful completion of the ESP process will establish that a site is suitable for possible future construction and operation of a nuclear power plant. Most importantly, an ESP resolves significant site-related safety and environmental issues early in the decision process and helps achieve acceptance by the public. DOE competitively selected Dominion Nuclear Energy North Anna, LLC (Dominion); System Energy Resources, Inc. (an Entergy subsidiary); and Exelon Generation Company, LLC (Exelon) in 2002 to demonstrate the ESP process and provided cost-shared support through the NP 2010 program. Dominion pursued an ESP for the North Anna site in Virginia; System Energy Resources, Inc. pursued an ESP for the Grand Gulf site in Mississippi; and Exelon pursued an ESP for the Clinton site in Illinois. After successfully demonstrating the process, the NRC issued an ESP for Clinton on March 17, 2007; Grand Gulf on April 5, 2007; and North Anna on November 27, 2007. As with all successful projects, there are lessons to be learned from the NP 2010 early site permitting demonstration that can help improve future implementation guidance documents and regulatory review standards. In general, these lessons pertain to the effectiveness of the regulatory process, experience related to guidance for developing and reviewing ESP applications, issues involving ESP plant parameters, and suggestions for future ESP applicants. The development, submittal, and issuance of these first ESPs under DOE’s NP 2010 program started the momentum to exercise NRC’s new 10 CFR Part 52 licensing process. Several key questions that define critical issues regarding the effectiveness of regulations pertaining to ESPs have been identified and summarized in this report. However, the final resolution of whether the ESP component of the Part 52 process significantly contributes to the predictability in nuclear power plant licensing requires more experience and time, such as the completion of the ongoing combined Construction and Operating License (COL) process for the North Anna and Grand Gulf sites. The three ESP project participants prepared and submitted to DOE lessons learned reports from their experience in developing, submitting, and receiving an ESP. This document summarizes these reports, which are appended hereto. The Nuclear Energy Institute (http://www.nei.org/) and NRC (http://www.nrc.gov/) have also prepared reports regarding their perspectives on lessons learned during the ESP process. Their documents can be accessed on their respective web sites. Following is a summary of the lessons learned from the NP 2010 ESP projects. Effectiveness of the ESP Process: In general, the ESP process is expected (subject to demonstration of the ESP finality provisions in the North Anna and Grand Gulf ESPs) to provide high value for applicants as a site banking and risk mitigation strategy. However, several aspects of the initial process, such as NRC hearings and determining an acceptable approach to the NRC’s Emergency Planning requirements, proved challenging for the applicants. Project Execution: Initial regulatory and industry guidance for planning and executing an ESP application program proved to be insufficient to address NRC’s document review expectations. However, continuous communication between NRC and the applicants helped establish an acceptable framework for the applications and resulted in the successful issuance of three ESPs. Still, formal guidance from both NRC and industry is needed for issues involving merchant plants; data collection issues; and interactions between NRC, the public, and the applicants. Specific Plant Parameter Issues: The use of the Plant Parameter Envelope (PPE) approach, when the applicant has not yet chosen a reactor technology, proved to be a major source of confusion between applicants and NRC. This issue had also been a topic of discussion during the NRC ESP hearings. Based upon North Anna and Grand Gulf COLA experiences, the need should be evaluated for future NRC guidance pertaining to the PPE approach to clarify these issues. In addition, NRC, applicants, and industry spent considerable time and resources deciding how to employ new seismic analysis approaches. Future guidance in this area would also be very useful. Best Project Practices: A variety of good practices were identified, such as using specific project tracking and milestone items, handling very large documents electronically, employing a formal and rigorous document review process, and sharing large files across organizational sites. This report also includes a set of general recommendations to assist future ESP applicants. Several recommendations highlight the need for NRC and industry to continue to work together to improve the ESP process.« less
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Berente, Imre; Czinki, Eszter; Náray-Szabó, Gábor
2007-09-01
We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not suffer from the mathematical instability of other electrostatic potential fit methods. Copyright 2007 Wiley Periodicals, Inc.
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Mokhtar, Mutahharah M; Taib, Rozainee M; Hassim, Mimi H
2014-08-01
The Proposed New Environmental Quality (Clean Air) Regulation 201X (Draft), which replaces the Malaysia Environmental Quality (Clean Air) 1978, specifies limits to additional pollutants from power generation using fossil fuel. The new pollutants include Hg, HCl, and HF with limits of 0.03, 100, and 15 mg/N-m3 at 6% O2, respectively. These pollutants are normally present in very small concentrations (known as trace elements [TEs]), and hence are often neglected in environmental air quality monitoring in Malaysia. Following the enactment of the new regulation, it is now imperative to understand the TEs behavior and to assess the capability of the existing abatement technologies to comply with the new emission limits. This paper presents the comparison of TEs behavior of the most volatile (Hg, Cl, F) and less volatile (As, Be, Cd, Cr, Ni, Se, Pb) elements in subbituminous and bituminous coal and coal combustion products (CCP) (i.e., fly ash and bottom ash) from separate firing of subbituminous and bituminous coal in a coal-fired power plant in Malaysia. The effect of air pollution control devices configuration in removal of TEs was also investigated to evaluate the effectiveness of abatement technologies used in the plant. This study showed that subbituminous and bituminous coals and their CCPs have different TEs behavior. It is speculated that ash content could be a factor for such diverse behavior In addition, the type of coal and the concentrations of TEs in feed coal were to some extent influenced by the emission of TEs in flue gas. The electrostatic precipitator (ESP) and seawater flue gas desulfurization (FGD) used in the studied coal-fired power plant were found effective in removing TEs in particulate and vapor form, respectively, as well as complying with the new specified emission limits. Implications: Coals used by power plants in Peninsular Malaysia come from the same supplier (Tenaga Nasional Berhad Fuel Services), which is a subsidiary of the Malaysia electricity provider (Tenaga Nasional Berhad). Therefore, this study on trace elements behavior in a coal-fired power plant in Malaysia could represent emission from other plants in Peninsular Malaysia. By adhering to the current coal specifications and installation of electrostatic precipitator (ESP) and flue gas desulfurization, the plants could comply with the limits specified in the Malaysian Department of Environment (DOE) Scheduled Waste Guideline for bottom ash and fly ash and the Proposed New Environmental Quality (Clean Air) Regulation 201X (Draft).
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Federal Register 2010, 2011, 2012, 2013, 2014
2013-02-05
... NUCLEAR REGULATORY COMMISSION [NRC-2008-0476; Docket No. 52-008 Early Site Permit No. ESP-003] In... North Anna ESP Site; Order Approving Direct Transfer of Early Site Permit and Approving Conforming... Dominion Electric Cooperative (ODEC), hold Early Site Permit 003 (ESP-003) for North Anna Site issued on...
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The Emission Scenario Projection (ESP) method produces future-year air pollutant emissions for mesoscale air quality modeling applications. We present ESP v2.0, which expands upon ESP v1.0 by spatially allocating future-year emissions to account for projected population and land ...
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ERIC Educational Resources Information Center
Ghanbari, Batoul; Rasekh, Abbas Eslami
2012-01-01
English for specific purposes (ESP), the popular catchphrase of presently English language teaching programs, has been investigated from different perspectives. However, there have been occasional forays in to the role of ESP practitioner as one of the most distinctive features in the literature. In addition to fulfilling the usual role of a…
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A Functional-Notional Approach for English for Specific Purposes (ESP) Programs.
ERIC Educational Resources Information Center
Kim, Young-Min
English for Specific Purposes (ESP) programs, characterized by the special needs of the language learners, are described and a review of the literature on a functional-notional approach to the syllabus design of ESP programs is presented. It is suggested that effective ESP programs should teach the language skills necessary to function and perform…
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2011-08-01
composite (Z350 flowable: 3M ESPE), and a silorane-based composite (P90: 3M ESPE). Scotchbond multipurpose adhesive ( 3M ESPE) was applied prior to...syringe. Composites used for filling the cavities were a methacrylate-based universal hybrid composite (Z250: 3M ESPE, St. Paul, MN, USA), a flowable... adhesive was light cured for 10 s using a LED light curing unit (S10: 3M ESPE), and the light intensity was 1200 mW/cm 2 . An acrylic case with
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A small-gap electrostatic micro-actuator for large deflections
Conrad, Holger; Schenk, Harald; Kaiser, Bert; Langa, Sergiu; Gaudet, Matthieu; Schimmanz, Klaus; Stolz, Michael; Lenz, Miriam
2015-01-01
Common quasi-static electrostatic micro actuators have significant limitations in deflection due to electrode separation and unstable drive regions. State-of-the-art electrostatic actuators achieve maximum deflections of approximately one third of the electrode separation. Large electrode separation and high driving voltages are normally required to achieve large actuator movements. Here we report on an electrostatic actuator class, fabricated in a CMOS-compatible process, which allows high deflections with small electrode separation. The concept presented makes the huge electrostatic forces within nanometre small electrode separation accessible for large deflections. Electrostatic actuations that are larger than the electrode separation were measured. An analytical theory is compared with measurement and simulation results and enables closer understanding of these actuators. The scaling behaviour discussed indicates significant future improvement on actuator deflection. The presented driving concept enables the investigation and development of novel micro systems with a high potential for improved device and system performance. PMID:26655557
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Electrostatics at the nanoscale.
Walker, David A; Kowalczyk, Bartlomiej; de la Cruz, Monica Olvera; Grzybowski, Bartosz A
2011-04-01
Electrostatic forces are amongst the most versatile interactions to mediate the assembly of nanostructured materials. Depending on experimental conditions, these forces can be long- or short-ranged, can be either attractive or repulsive, and their directionality can be controlled by the shapes of the charged nano-objects. This Review is intended to serve as a primer for experimentalists curious about the fundamentals of nanoscale electrostatics and for theorists wishing to learn about recent experimental advances in the field. Accordingly, the first portion introduces the theoretical models of electrostatic double layers and derives electrostatic interaction potentials applicable to particles of different sizes and/or shapes and under different experimental conditions. This discussion is followed by the review of the key experimental systems in which electrostatic interactions are operative. Examples include electroactive and "switchable" nanoparticles, mixtures of charged nanoparticles, nanoparticle chains, sheets, coatings, crystals, and crystals-within-crystals. Applications of these and other structures in chemical sensing and amplification are also illustrated.
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Direct Analysis of Large Living Organism by Megavolt Electrostatic Ionization Mass Spectrometry
NASA Astrophysics Data System (ADS)
Ng, Kwan-Ming; Tang, Ho-Wai; Man, Sin-Heng; Mak, Pui-Yuk; Choi, Yi-Ching; Wong, Melody Yee-Man
2014-09-01
A new ambient ionization method allowing the direct chemical analysis of living human body by mass spectrometry (MS) was developed. This MS method, namely Megavolt Electrostatic Ionization Mass Spectrometry, is based on electrostatic charging of a living individual to megavolt (MV) potential, illicit drugs, and explosives on skin/glove, flammable solvent on cloth/tissue paper, and volatile food substances in breath were readily ionized and detected by a mass spectrometer.
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Direct analysis of large living organism by megavolt electrostatic ionization mass spectrometry.
Ng, Kwan-Ming; Tang, Ho-Wai; Man, Sin-Heng; Mak, Pui-Yuk; Choi, Yi-Ching; Wong, Melody Yee-Man
2014-09-01
A new ambient ionization method allowing the direct chemical analysis of living human body by mass spectrometry (MS) was developed. This MS method, namely Megavolt Electrostatic Ionization Mass Spectrometry, is based on electrostatic charging of a living individual to megavolt (MV) potential, illicit drugs, and explosives on skin/glove, flammable solvent on cloth/tissue paper, and volatile food substances in breath were readily ionized and detected by a mass spectrometer.
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Ganguly, Debabani; Zhang, Weihong; Chen, Jianhan
2013-01-01
Achieving facile specific recognition is essential for intrinsically disordered proteins (IDPs) that are involved in cellular signaling and regulation. Consideration of the physical time scales of protein folding and diffusion-limited protein-protein encounter has suggested that the frequent requirement of protein folding for specific IDP recognition could lead to kinetic bottlenecks. How IDPs overcome such potential kinetic bottlenecks to viably function in signaling and regulation in general is poorly understood. Our recent computational and experimental study of cell-cycle regulator p27 (Ganguly et al., J. Mol. Biol. (2012)) demonstrated that long-range electrostatic forces exerted on enriched charges of IDPs could accelerate protein-protein encounter via “electrostatic steering” and at the same time promote “folding-competent” encounter topologies to enhance the efficiency of IDP folding upon encounter. Here, we further investigated the coupled binding and folding mechanisms and the roles of electrostatic forces in the formation of three IDP complexes with more complex folded topologies. The surface electrostatic potentials of these complexes lack prominent features like those observed for the p27/Cdk2/cyclin A complex to directly suggest the ability of electrostatic forces to facilitate folding upon encounter. Nonetheless, similar electrostatically accelerated encounter and folding mechanisms were consistently predicted for all three complexes using topology-based coarse-grained simulations. Together with our previous analysis of charge distributions in known IDP complexes, our results support a prevalent role of electrostatic interactions in promoting efficient coupled binding and folding for facile specific recognition. These results also suggest that there is likely a co-evolution of IDP folded topology, charge characteristics, and coupled binding and folding mechanisms, driven at least partially by the need to achieve fast association kinetics for cellular signaling and regulation. PMID:24278008
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Searching the Force Field Electrostatic Multipole Parameter Space.
Jakobsen, Sofie; Jensen, Frank
2016-04-12
We show by tensor decomposition analyses that the molecular electrostatic potential for amino acid peptide models has an effective rank less than twice the number of atoms. This rank indicates the number of parameters that can be derived from the electrostatic potential in a statistically significant way. Using this as a guideline, we investigate different strategies for deriving a reduced set of atomic charges, dipoles, and quadrupoles capable of reproducing the reference electrostatic potential with a low error. A full combinatorial search of selected parameter subspaces for N-methylacetamide and a cysteine peptide model indicates that there are many different parameter sets capable of providing errors close to that of the global minimum. Among the different reduced multipole parameter sets that have low errors, there is consensus that atoms involved in π-bonding require higher order multipole moments. The possible correlation between multipole parameters is investigated by exhaustive searches of combinations of up to four parameters distributed in all possible ways on all possible atomic sites. These analyses show that there is no advantage in considering combinations of multipoles compared to a simple approach where the importance of each multipole moment is evaluated sequentially. When combined with possible weighting factors related to the computational efficiency of each type of multipole moment, this may provide a systematic strategy for determining a computational efficient representation of the electrostatic component in force field calculations.
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Benay, G; Wipff, G
2014-03-20
We report a molecular dynamics (MD) study of biphasic systems involved in the liquid-liquid extraction of uranyl nitrate by tri-n-butylphosphate (TBP) to hexane, from "pH neutral" or acidic (3 M nitric acid) aqueous solutions, to assess the model dependence of the surface activity and partitioning of TBP alone, of its UO2(NO3)2(TBP)2 complex, and of UO2(NO3)2 or UO2(2+) uncomplexed. For this purpose, we first compare several electrostatic representations of TBP with regards to its polarity and conformational properties, its interactions with H2O, HNO3, and UO2(NO3)2 species, its relative free energies of solvation in water or oil environments, the properties of the pure TBP liquid and of the pure-TBP/water interface. The free energies of transfer of TBP, UO2(NO3)2, UO2(2+), and the UO2(NO3)2(TBP)2 complex across the water/oil interface are then investigated by potential of mean force (PMF) calculations, comparing different TBP models and two charge models of uranyl nitrate. Describing uranyl and nitrate ions with integer charges (+2 and -1, respectively) is shown to exaggerate the hydrophilicity and surface activity of the UO2(NO3)2(TBP)2 complex. With more appropriate ESP charges, mimicking charge transfer and polarization effects in the UO2(NO3)2 moiety or in the whole complex, the latter is no more surface active. This feature is confirmed by MD, PMF, and mixing-demixing simulations with or without polarization. Furthermore, with ESP charges, pulling the UO2(NO3)2 species to the TBP phase affords the formation of UO2(NO3)2(TBP)2 at the interface, followed by its energetically favorable extraction. The neutral complexes should therefore not accumulate at the interface during the extraction process, but diffuse to the oil phase. A similar feature is found for an UO2(NO3)2(Amide)2 neutral complex with fatty amide extracting ligands, calling for further simulations and experimental studies (e.g., time evolution of the nonlinear spectroscopic signature and of surface tension) on the interfacial landscape upon ion extraction.
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ERIC Educational Resources Information Center
Aiguo, Wang
2007-01-01
This note introduces readers to the development of English for specific purposes (ESP) teaching and research in China and, more specifically, aviation English curriculum development in the Chinese context, so that ESP professionals can be acquainted with the recent development of ESP theory and practice in a non-English speaking country like…
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Nakasone, Noboru; Toma, Claudia; Higa, Naomi; Koizumi, Yukiko; Ogura, Yasunori; Suzuki, Toshihiko
2011-02-01
The effects of detergents (cholic acid, deoxycholic acid, Triton X-100, and Nonidet P-40) on the secretion of EspB from the locus for enterocyte effacement (LEE) gene-positive Escherichia coli strains were examined. Clinical isolates of eight EPEC strains and seven STEC strains were used to detect EspB after they had been cultivated in Luria-Bertani (LB) broth containing one of the detergents. When the bacteria were cultured in LB broth supplemented with one of the detergents, the amount of EspB produced was increased by 2-32-fold depending on the detergent and the strain used. EspB was detected in all strains when they were cultured in LB broth containing all of the detergents. The results obtained in this study can be applied to immunological diagnostic methods for detecting EspB and also to the production of EspB for research purposes. © 2010 Federation of European Microbiological Societies. Published by Blackwell Publishing Ltd. All rights reserved.
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ERIC Educational Resources Information Center
McCormack, Alan J.
1974-01-01
Describes several well documented cases of Extra Sensory Perception (ESP), and discusses ways in which ESP experiments can be conducted in the science classroom to investigate telepathy, pyschokinesis, and clairvoyance. (JR)
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Yigit, Cemil; Heyda, Jan; Dzubiella, Joachim
2015-08-14
We introduce a set of charged patchy particle models (CPPMs) in order to systematically study the influence of electrostatic charge patchiness and multipolarity on macromolecular interactions by means of implicit-solvent, explicit-ion Langevin dynamics simulations employing the Gromacs software. We consider well-defined zero-, one-, and two-patched spherical globules each of the same net charge and (nanometer) size which are composed of discrete atoms. The studied mono- and multipole moments of the CPPMs are comparable to those of globular proteins with similar size. We first characterize ion distributions and electrostatic potentials around a single CPPM. Although angle-resolved radial distribution functions reveal the expected local accumulation and depletion of counter- and co-ions around the patches, respectively, the orientation-averaged electrostatic potential shows only a small variation among the various CPPMs due to space charge cancellations. Furthermore, we study the orientation-averaged potential of mean force (PMF), the number of accumulated ions on the patches, as well as the CPPM orientations along the center-to-center distance of a pair of CPPMs. We compare the PMFs to the classical Derjaguin-Verwey-Landau-Overbeek theory and previously introduced orientation-averaged Debye-Hückel pair potentials including dipolar interactions. Our simulations confirm the adequacy of the theories in their respective regimes of validity, while low salt concentrations and large multipolar interactions remain a challenge for tractable theoretical descriptions.
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Kurnikov, Igor V; Ratner, Mark A; Pacheco, A Andrew
2005-02-15
We report results of continuum electrostatics calculations of the cofactor redox potentials, and of the titratable group pK(a) values, in hydroxylamine oxidoreductase (HAO). A picture of a sophisticated multicomponent control of electron flow in the protein emerged from the studies. First, we found that neighboring heme cofactors strongly interact electrostatically, with energies of 50-100 mV. Thus, cofactor redox potentials depend on the oxidation state of other cofactors, and cofactor redox potentials in the active (partially oxidized) enzyme differ substantially from the values obtained in electrochemical redox titration experiments. We found that, together, solvent-exposed heme 1 (having a large negative redox potential) and heme 2 (having a large positive redox potential) form a lock for electrons generated during the oxidation reaction The attachment of HAO's physiological electron transfer partner cytochrome c(554) results in a positive shift in the redox potential of heme 1, and "opens the electron gate". Electrons generated as a result of hydroxylamine oxidation travel to heme 3 and heme 8, which have redox potentials close to 0 mV versus NHE (this result is in partial disagreement with an existing experimental redox potential assignment). The closeness of hemes 3 and 8 from different enzyme subunits allows redistribution of the four electrons generated as a result of hydroxylamine oxidation, among the three enzyme subunits. For the multielectron oxidation process to be maximally efficient, the redox potentials of the electron-accepting cofactors should be roughly equal, and electrostatic interactions between extra electrons on these cofactors should be minimal. The redox potential assignments presented in the paper satisfy this general rule.
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NASA Astrophysics Data System (ADS)
Sebald, Thomas
2008-10-01
Electrostatic protection is an issue for all masks, whether during mask production, shipping, storage, handling or inspection and exposure. Up to now, only manual electrostatic field measurements, or expensive and elaborate analyses with Canary reticles have given hints about the risks of pattern damage by ESD events. A new test device is being introduced, which consists of electrostatic field sensors, integrated INSIDE a closed fused quartz housing which has the outside dimensions of a 6 inch mask. This device can be handled and used like a normal 6 inch reticle. It can be handled and processed while recording the electrostatic charges on the chrome patterns created by friction or field induction just as a reticle would "see" during normal processing.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Germane, Katherine L.; Spiller, Benjamin W.
2011-09-20
Bacterial pathogens secrete effectors into their hosts that subvert host defenses and redirect host processes. EspG is a type three secretion effector with a disputed function that is found in enteropathogenic Escherichia coli. Here we show that EspG is structurally similar to VirA, a Shigella virulence factor; EspG has a large, conserved pocket on its surface; EspG binds directly to the amino-terminal inhibitory domain of human p21-activated kinase (PAK); and mutations to conserved residues in the surface pocket disrupt the interaction with PAK.
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Esrafili, Mehdi D; Behzadi, Hadi
2013-06-01
A density functional theory study was carried out to predict the electrostatic potentials as well as average local ionization energies on both the outer and the inner surfaces of carbon, boron-nitride (BN), boron-phosphide (BP) and silicon-carbide (SiC) single-walled nanotubes. For each nanotube, the effect of tube radius on the surface potentials and calculated average local ionization energies was investigated. It is found that SiC and BN nanotubes have much stronger and more variable surface potentials than do carbon and BP nanotubes. For the SiC, BN and BP nanotubes, there are characteristic patterns of positive and negative sites on the outer lateral surfaces. On the other hand, a general feature of all of the systems studied is that stronger potentials are associated with regions of higher curvature. According to the evaluated surface electrostatic potentials, it is concluded that, for the narrowest tubes, the water solubility of BN tubes is slightly greater than that of SiC followed by carbon and BP nanotubes.
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Electrostatics, structure prediction, and the energy landscapes for protein folding and binding.
Tsai, Min-Yeh; Zheng, Weihua; Balamurugan, D; Schafer, Nicholas P; Kim, Bobby L; Cheung, Margaret S; Wolynes, Peter G
2016-01-01
While being long in range and therefore weakly specific, electrostatic interactions are able to modulate the stability and folding landscapes of some proteins. The relevance of electrostatic forces for steering the docking of proteins to each other is widely acknowledged, however, the role of electrostatics in establishing specifically funneled landscapes and their relevance for protein structure prediction are still not clear. By introducing Debye-Hückel potentials that mimic long-range electrostatic forces into the Associative memory, Water mediated, Structure, and Energy Model (AWSEM), a transferable protein model capable of predicting tertiary structures, we assess the effects of electrostatics on the landscapes of thirteen monomeric proteins and four dimers. For the monomers, we find that adding electrostatic interactions does not improve structure prediction. Simulations of ribosomal protein S6 show, however, that folding stability depends monotonically on electrostatic strength. The trend in predicted melting temperatures of the S6 variants agrees with experimental observations. Electrostatic effects can play a range of roles in binding. The binding of the protein complex KIX-pKID is largely assisted by electrostatic interactions, which provide direct charge-charge stabilization of the native state and contribute to the funneling of the binding landscape. In contrast, for several other proteins, including the DNA-binding protein FIS, electrostatics causes frustration in the DNA-binding region, which favors its binding with DNA but not with its protein partner. This study highlights the importance of long-range electrostatics in functional responses to problems where proteins interact with their charged partners, such as DNA, RNA, as well as membranes. © 2015 The Protein Society.
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Li, Chuan; Petukh, Marharyta; Li, Lin; Alexov, Emil
2013-08-15
Due to the enormous importance of electrostatics in molecular biology, calculating the electrostatic potential and corresponding energies has become a standard computational approach for the study of biomolecules and nano-objects immersed in water and salt phase or other media. However, the electrostatics of large macromolecules and macromolecular complexes, including nano-objects, may not be obtainable via explicit methods and even the standard continuum electrostatics methods may not be applicable due to high computational time and memory requirements. Here, we report further development of the parallelization scheme reported in our previous work (Li, et al., J. Comput. Chem. 2012, 33, 1960) to include parallelization of the molecular surface and energy calculations components of the algorithm. The parallelization scheme utilizes different approaches such as space domain parallelization, algorithmic parallelization, multithreading, and task scheduling, depending on the quantity being calculated. This allows for efficient use of the computing resources of the corresponding computer cluster. The parallelization scheme is implemented in the popular software DelPhi and results in speedup of several folds. As a demonstration of the efficiency and capability of this methodology, the electrostatic potential, and electric field distributions are calculated for the bovine mitochondrial supercomplex illustrating their complex topology, which cannot be obtained by modeling the supercomplex components alone. Copyright © 2013 Wiley Periodicals, Inc.
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PHEPS: web-based pH-dependent Protein Electrostatics Server
Kantardjiev, Alexander A.; Atanasov, Boris P.
2006-01-01
PHEPS (pH-dependent Protein Electrostatics Server) is a web service for fast prediction and experiment planning support, as well as for correlation and analysis of experimentally obtained results, reflecting charge-dependent phenomena in globular proteins. Its implementation is based on long-term experience (PHEI package) and the need to explain measured physicochemical characteristics at the level of protein atomic structure. The approach is semi-empirical and based on a mean field scheme for description and evaluation of global and local pH-dependent electrostatic properties: protein proton binding; ionic sites proton population; free energy electrostatic term; ionic groups proton affinities (pKa,i) and their Coulomb interaction with whole charge multipole; electrostatic potential of whole molecule at fixed pH and pH-dependent local electrostatic potentials at user-defined set of points. The speed of calculation is based on fast determination of distance-dependent pair charge-charge interactions as empirical three exponential function that covers charge–charge, charge–dipole and dipole–dipole contributions. After atomic coordinates input, all standard parameters are used as defaults to facilitate non-experienced users. Special attention was given to interactive addition of non-polypeptide charges, extra ionizable groups with intrinsic pKas or fixed ions. The output information is given as plain-text, readable by ‘RasMol’, ‘Origin’ and the like. The PHEPS server is accessible at . PMID:16845042
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Bernardino, Kalil; de Moura, André F
2015-10-13
A series of atomistic molecular dynamics simulations were performed in the present investigation to assess the spontaneous formation of surfactant monolayers of sodium octanoate at the water-vacuum interface. The surfactant surface coverage increased until a saturation threshold was achieved, after which any further surfactant addition led to the formation of micellar aggregates within the solution. The saturated films were not densely packed, as might be expected for short-chained surfactants, and all films regardless of the surface coverage presented surfactant molecules with the same ordering pattern, namely, with the ionic heads toward the aqueous solution and the tails lying nearly parallel to the interface. The major contributions to the electrostatic surface potential came from the charged heads and the counterion distribution, which nearly canceled out each other. The balance between the oppositely charged ions rendered the electrostatic contributions from water meaningful, amounting to ca. 10% of the contributions arising from the ionic species. And even the aliphatic tails, whose atoms bear relatively small partial atomic charges as compared to the polar molecules and molecular fragments, contributed with ca. 20% of the total electrostatic surface potential of the systems under investigation. Although the aliphatic tails were not so orderly arranged as in a compact film, the C-H bonds assumed a preferential orientation, leading to an increased contribution to the electrostatic properties of the interface. The most prominent feature arising from the partitioning of the electrostatic potential into individual contributions was the long-range ordering of the water molecules. This ordering of the water molecules produced a repulsive dipole-dipole interaction between the two interfaces, which increased with the surface coverage. Only for a water layer wider than 10 nm was true bulk behavior observed, and the repulsive dipole-dipole interaction faded away.
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Impact of Electrostatics on Processing and Product Performance of Pharmaceutical Solids.
Desai, Parind Mahendrakumar; Tan, Bernice Mei Jin; Liew, Celine Valeria; Chan, Lai Wah; Heng, Paul Wan Sia
2015-01-01
Manufacturing of pharmaceutical solids involves different unit operations and processing steps such as powder blending, fluidization, sieving, powder coating, pneumatic conveying and spray drying. During these operations, particles come in contact with other particles, different metallic, glass or polymer surfaces and can become electrically charged. Electrostatic charging often gives a negative connotation as it creates sticking, jamming, segregation or other issues during tablet manufacturing, capsule filling, film packaging and other pharmaceutical operations. A thorough and fundamental appreciation of the current knowledge of mechanisms and the potential outcomes is essential in order to minimize potential risks resulting from this phenomenon. The intent of this review is to discuss the electrostatic properties of pharmaceutical powders, equipment surfaces and devices affecting pharmaceutical processing and product performance. Furthermore, the underlying mechanisms responsible for the electrostatic charging are described and factors affecting electrostatic charging have been reviewed in detail. Feasibility of different methods used in the laboratory and pharmaceutical industry to measure charge propensity and decay has been summarized. Different computational and experimental methods studied have proven that the particle charging is a very complex phenomenon and control of particle charging is extremely important to achieve reliable manufacturing and reproducible product performance.
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Lu, Yonghua; Muñoz, M; Steplecaru, C S; Hao, Cheng; Bai, Ming; Garcia, N; Schindler, K; Esquinazi, P
2006-08-18
We present measurements of the electric potential fluctuations on the surface of highly oriented pyrolytic graphite using electrostatic force and atomic force microscopy. Micrometric domainlike potential distributions are observed even when the sample is grounded. Such potential distributions are unexpected given the good metallic conductivity of graphite because the surface should be an equipotential. Our results indicate the coexistence of regions with "metalliclike" and "insulatinglike" behaviors showing large potential fluctuations of the order of 0.25 V. In lower quality graphite, this effect is not observed. Experiments are performed in Ar and air atmospheres.
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Development of a novel and highly efficient method of isolating bacteriophages from water.
Liu, Weili; Li, Chao; Qiu, Zhi-Gang; Jin, Min; Wang, Jing-Feng; Yang, Dong; Xiao, Zhong-Hai; Yuan, Zhao-Kang; Li, Jun-Wen; Xu, Qun-Ying; Shen, Zhi-Qiang
2017-08-01
Bacteriophages are widely used to the treatment of drug-resistant bacteria and the improvement of food safety through bacterial lysis. However, the limited investigations on bacteriophage restrict their further application. In this study, a novel and highly efficient method was developed for isolating bacteriophage from water based on the electropositive silica gel particles (ESPs) method. To optimize the ESPs method, we evaluated the eluent type, flow rate, pH, temperature, and inoculation concentration of bacteriophage using bacteriophage f2. The quantitative detection reported that the recovery of the ESPs method reached over 90%. The qualitative detection demonstrated that the ESPs method effectively isolated 70% of extremely low-concentration bacteriophage (10 0 PFU/100L). Based on the host bacteria composed of 33 standard strains and 10 isolated strains, the bacteriophages in 18 water samples collected from the three sites in the Tianjin Haihe River Basin were isolated by the ESPs and traditional methods. Results showed that the ESPs method was significantly superior to the traditional method. The ESPs method isolated 32 strains of bacteriophage, whereas the traditional method isolated 15 strains. The sample isolation efficiency and bacteriophage isolation efficiency of the ESPs method were 3.28 and 2.13 times higher than those of the traditional method. The developed ESPs method was characterized by high isolation efficiency, efficient handling of large water sample size and low requirement on water quality. Copyright © 2017. Published by Elsevier B.V.
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Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent
NASA Astrophysics Data System (ADS)
Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu
2011-10-01
A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into "alpha helix" and "beta sheet" structures. The 5-residue polyalanine displays a substantial increase in the "beta strand" fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling.
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Efficient minimization of multipole electrostatic potentials in torsion space
Bodmer, Nicholas K.
2018-01-01
The development of models of macromolecular electrostatics capable of delivering improved fidelity to quantum mechanical calculations is an active field of research in computational chemistry. Most molecular force field development takes place in the context of models with full Cartesian coordinate degrees of freedom. Nevertheless, a number of macromolecular modeling programs use a reduced set of conformational variables limited to rotatable bonds. Efficient algorithms for minimizing the energies of macromolecular systems with torsional degrees of freedom have been developed with the assumption that all atom-atom interaction potentials are isotropic. We describe novel modifications to address the anisotropy of higher order multipole terms while retaining the efficiency of these approaches. In addition, we present a treatment for obtaining derivatives of atom-centered tensors with respect to torsional degrees of freedom. We apply these results to enable minimization of the Amoeba multipole electrostatics potential in a system with torsional degrees of freedom, and validate the correctness of the gradients by comparison to finite difference approximations. In the interest of enabling a complete model of electrostatics with implicit treatment of solvent-mediated effects, we also derive expressions for the derivative of solvent accessible surface area with respect to torsional degrees of freedom. PMID:29641557
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Molecular electrostatics for probing lone pair-π interactions.
Mohan, Neetha; Suresh, Cherumuttathu H; Kumar, Anmol; Gadre, Shridhar R
2013-11-14
An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems. For electron-rich molecules, the negative minima in molecular electrostatic potential (MESP) topography give the location of electron localization and the MESP value at the minimum (Vmin) quantifies the electron-rich character of that region. Interactive behavior of a lone pair bearing molecule with electron deficient π-systems, such as hexafluorobenzene, 1,3,5-trinitrobenzene, 2,4,6-trifluoro-1,3,5-triazine and 1,2,4,5-tetracyanobenzene explored within DFT brings out good correlation of the lone pair-π interaction energy (E(int)) with the Vmin value of the electron-rich system. Such interaction is found to be portrayed well with the Electrostatic Potential for Intermolecular Complexation (EPIC) model. On the basis of the precise location of MESP minimum, a prediction for the orientation of a lone pair bearing molecule with an electron deficient π-system is possible in the majority of the cases studied.
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Zhang, Kam Y. J.
2013-01-01
One of the underlying principles in drug discovery is that a biologically active compound is complimentary in shape and molecular recognition features to its receptor. This principle infers that molecules binding to the same receptor may share some common features. Here, we have investigated whether the electrostatic similarity can be used for the discovery of small molecule protein-protein interaction inhibitors (SMPPIIs). We have developed a method that can be used to evaluate the similarity of electrostatic potentials between small molecules and known protein ligands. This method was implemented in a software called EleKit. Analyses of all available (at the time of research) SMPPII structures indicate that SMPPIIs bear some similarities of electrostatic potential with the ligand proteins of the same receptor. This is especially true for the more polar SMPPIIs. Retrospective analysis of several successful SMPPIIs has shown the applicability of EleKit in the design of new SMPPIIs. PMID:24130741
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Computer simulation of the active site of human serum cholinesterase
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kefang Jiao; Song Li; Zhengzheng Lu
1996-12-31
The first 3D-structure of acetylchelinesterase from Torpedo California electric organ (T.AChE) was published by JL. Sussman in 1991. We have simulated 3D-structure of human serum cholinesterase (H.BuChE) and the active site of H.BuChE. It is discovered by experiment that the residue of H.BuChE is still active site after a part of H.BuChE is cut. For example, the part of 21KD + 20KD is active site of H.BuChE. The 20KD as it is. Studies on these peptides by Hemelogy indicate that two active peptides have same negative electrostatic potential maps diagram. These negative electrostatic areas attached by acetyl choline with positivemore » electrostatic potency. We predict that 147...236 peptide of AChE could be active site because it was as 20KD as with negative electrostatic potential maps. We look forward to proving from other ones.« less
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Low-Cost Options for Moderate Levels of Mercury Control
DOE Office of Scientific and Technical Information (OSTI.GOV)
Sharon Sjostrom
2008-02-09
This is the final technical report for a three-site project that is part of an overall program funded by the U.S. Department of Energy's National Energy Technology Laboratory (DOE/NETL) and industry partners to obtain the necessary information to assess the feasibility and costs of controlling mercury from coal-fired utility plants. This report summarizes results from tests conducted at MidAmerican's Louisa Generating Station and Entergy's Independence Steam Electric Station (ISES) and sorbent screening at MidAmerican's Council Bluffs Energy Center (CBEC) (subsequently renamed Walter Scott Energy Center (WSEC)). Detailed results for Independence and Louisa are presented in the respective Topical Reports. Asmore » no full-scale testing was conducted at CBEC, screening updates were provided in the quarterly updates to DOE. ADA-ES, Inc., with support from DOE/NETL, EPRI, and other industry partners, has conducted evaluations of EPRI's TOXECON II{trademark} process and of high-temperature reagents and sorbents to determine the capabilities of sorbent/reagent injection, including activated carbon, for mercury control on different coals and air emissions control equipment configurations. An overview of each plant configuration is presented: (1) MidAmerican's Louisa Generating Station burns Powder River Basin (PRB) coal in its 700-MW Unit 1 and employs hot-side electrostatic precipitators (ESPs) with flue gas conditioning for particulate control. This part of the testing program evaluated the effect of reagents used in the existing flue gas conditioning on mercury removal. (2) MidAmerican's Council Bluffs Energy Center typically burns PRB coal in its 88-MW Unit 2. It employs a hot-side ESP for particulate control. Solid sorbents were screened for hot-side injection. (3) Entergy's Independence Steam Electric Station typically burns PRB coal in its 880-MW Unit 2. Various sorbent injection tests were conducted on 1/8 to 1/32 of the flue gas stream either within or in front of one of four ESP boxes (SCA = 542 ft{sup 2}/kacfm), specifically ESP B. Initial mercury control evaluations indicated that although significant mercury control could be achieved by using the TOXECON II{trademark} design, the sorbent concentration required was higher than expected, possibly due to poor sorbent distribution. Subsequently, the original injection grid design was modeled and the results revealed that the sorbent distribution pattern was determined by the grid design, fluctuations in flue gas flow rates, and the structure of the ESP box. To improve sorbent distribution, the injection grid and delivery system were redesigned and the effectiveness of the redesigned system was evaluated. This project was funded through the DOE/NETL Innovations for Existing Plants program. It was a Phase II project with the goal of developing mercury control technologies that can achieve 50-70% mercury capture at costs 25-50% less than baseline estimates of $50,000-$70,000/lb of mercury removed. Results from testing at Independence indicate that the DOE goal was successfully achieved. Further improvements in the process are recommended, however. Results from testing at Louisa indicate that the DOE goal was not achievable using the tested high-temperature sorbent. Sorbent screening at Council Bluffs also indicated that traditional solid sorbents may not achieve significant mercury removal in hot-side applications.« less
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Electrostatic ion thruster optics calculations
NASA Technical Reports Server (NTRS)
Whealton, John H.; Kirkman, David A.; Raridon, R. J.
1992-01-01
Calculations have been performed which encompass both a self-consistent ion source extraction plasma sheath and the primary ion optics including sheath and electrode-induced aberrations. Particular attention is given to the effects of beam space charge, accelerator geometry, and properties of the downstream plasma sheath on the position of the electrostatic potential saddle point near the extractor electrode. The electron blocking potential blocking is described as a function of electrode thickness and secondary plasma processes.
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Automatic search for maximum similarity between molecular electrostatic potential distributions
NASA Astrophysics Data System (ADS)
Manaut, Francesc; Sanz, Ferran; José, Jaume; Milesi, Massimo
1991-08-01
A new computer program has been developed to automatically obtain the relative position of two molecules in which the similarity between molecular electrostatic-potential distributions is greatest. These distributions are considered in a volume around the molecules, and the similarity is measured by the Spearman rank coefficient. The program has been tested using several pairs of molecules: water vs. water; phenylethylamine and phenylpropylamine vs. benzylamine; and methotrexate vs. dihydrofolic acid.
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NASA Astrophysics Data System (ADS)
Yanagisawa, Susumu
2017-11-01
Ionization potential and electron affinity of organic semicondutors are important quantities, which are relevant to charge injection barriers. The electrostatic and dynamical contributions to the polarization energies for the injected charges in pentacene polymorphs were investigated. While the dynamical polarization induced narrowing of the energy gap, the electrostatic effect shifted up or down the frontier energy levels, which is sensitive to the molecular orientation at the surface.
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NASA Technical Reports Server (NTRS)
Sokalski, W. A.; Lai, J.; Luo, N.; Sun, S.; Shibata, M.; Ornstein, R.; Rein, R.
1991-01-01
The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.
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The electrostatics of solvent and membrane interfaces and the role of electronic polarizability
NASA Astrophysics Data System (ADS)
Vorobyov, Igor; Allen, Toby W.
2010-05-01
The electrostatics of solvent and lipid bilayer interfaces are investigated with the aim of understanding the interaction of ions and charged peptides with biological membranes. We overcome the lacking dielectric response of hydrocarbon by carrying out atomistic molecular dynamics simulations using a polarizable model. For air-solvent or solvent-solvent interfaces, the effect of polarizability itself is small, yet changes in the fixed atomic charge distribution are responsible for substantial changes in the potential. However, when electrostatics is probed by finite solutes, a cancellation of dominant quadrupolar terms from the macroscopic and microscopic (solute-solvent) interfaces eliminates this dependence and leads to small net contributions to partitioning thermodynamics. In contrast, the membrane dipole potential exhibits considerable dependence on lipid electronic polarizability, due to its dominant dipolar contribution. We report the dipole potential for a polarizable lipid hydrocarbon membrane model of 480-610 mV, in better accord with experimental measurements.
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NASA Astrophysics Data System (ADS)
Honma, H.; Mitsuya, H.; Hashiguchi, G.; Fujita, H.; Toshiyoshi, H.
2018-06-01
We introduce symmetric comb-electrode structures for the electrostatic vibrational MEMS energy harvester to lower the electrostatic constraint force attributed to the built-in electret potential, thereby allowing the harvester device to operate in a small acceleration range of 0.05 g or lower (1 g = 9.8 m s‑2). Given the same device structure, two different potentials for the electret are tested to experimentally confirm that the output induction current is enhanced 4.2 times by increasing the electret potential from ‑60 V to ‑250 V. At the same time, the harvester effectiveness has been improved to as high as 93%. The device is used to swiftly charge a 470 µF storage capacitor to 3.3 V in 120 s from small sinusoidal vibrations of 0.6 g at 124 Hz.
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Li, Bo; Cheng, Xiaoliang; Zhang, Zhengfang
2013-01-01
In an implicit-solvent description of molecular solvation, the electrostatic free energy is given through the electrostatic potential. This potential solves a boundary-value problem of the Poisson–Boltzmann equation in which the dielectric coefficient changes across the solute-solvent interface—the dielectric boundary. The dielectric boundary force acting on such a boundary is the negative first variation of the electrostatic free energy with respect to the location change of the boundary. In this work, the concept of shape derivative is used to define such variations and formulas of the dielectric boundary force are derived. It is shown that such a force is always in the direction toward the charged solute molecules. PMID:24058212
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NASA Astrophysics Data System (ADS)
Yang, S. J.; Hu, L.; Wang, L.; Wei, B.
2018-06-01
The liquid structures of undercooled Zr90Nb10, Zr70Nb30 and Zr50Nb50 alloys were studied by molecular dynamics simulation combined with electrostatic levitation experiments. The densities of three alloys were measured by electrostatic levitation to modify the Zr-Nb potential functions by adjusting parameters in potential functions. In simulation, the atomic packing in Zr-Nb alloys was more ordered at lower temperatures. The Voronoi tessellation analyses indicated Nb-centered clusters were easier to form than Zr-centered clusters although the Nb content was less than 50%. The partial pair distribution functions showed that the interactions among Zr atoms are quite different to that among Nb atoms.
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3D RISM theory with fast reciprocal-space electrostatics.
Heil, Jochen; Kast, Stefan M
2015-03-21
The calculation of electrostatic solute-solvent interactions in 3D RISM ("three-dimensional reference interaction site model") integral equation theory is recast in a form that allows for a computational treatment analogous to the "particle-mesh Ewald" formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.
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Hydraulically amplified self-healing electrostatic actuators with muscle-like performance
NASA Astrophysics Data System (ADS)
Acome, E.; Mitchell, S. K.; Morrissey, T. G.; Emmett, M. B.; Benjamin, C.; King, M.; Radakovitz, M.; Keplinger, C.
2018-01-01
Existing soft actuators have persistent challenges that restrain the potential of soft robotics, highlighting a need for soft transducers that are powerful, high-speed, efficient, and robust. We describe a class of soft actuators, termed hydraulically amplified self-healing electrostatic (HASEL) actuators, which harness a mechanism that couples electrostatic and hydraulic forces to achieve a variety of actuation modes. We introduce prototypical designs of HASEL actuators and demonstrate their robust, muscle-like performance as well as their ability to repeatedly self-heal after dielectric breakdown—all using widely available materials and common fabrication techniques. A soft gripper handling delicate objects and a self-sensing artificial muscle powering a robotic arm illustrate the wide potential of HASEL actuators for next-generation soft robotic devices.
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Erector spinae plane (ESP) block in the management of post thoracotomy pain syndrome: A case series.
Forero, Mauricio; Rajarathinam, Manikandan; Adhikary, Sanjib; Chin, Ki Jinn
2017-10-01
Post thoracotomy pain syndrome (PTPS) remains a common complication of thoracic surgery with significant impact on patients' quality of life. Management usually involves a multidisciplinary approach that includes oral and topical analgesics, performing appropriate interventional techniques, and coordinating additional care such as physiotherapy, psychotherapy and rehabilitation. A variety of interventional procedures have been described to treat PTPS that is inadequately managed with systemic or topical analgesics. Most of these procedures are technically complex and are associated with risks and complications due to the proximity of the targets to neuraxial structures and pleura. The ultrasound-guided erector spinae plane (ESP) block is a novel technique for thoracic analgesia that promises to be a relatively simple and safe alternative to more complex and invasive techniques of neural blockade. We have explored the application of the ESP block in the management of PTPS and report our preliminary experience to illustrate its therapeutic potential. The ESP block was performed in a pain clinic setting in a cohort of 7 patients with PTPS following thoracic surgery with lobectomy or pneumonectomy for lung cancer. The blocks were performed with ultrasound guidance by injecting 20-30mL of ropivacaine, with or without steroid, into a fascial plane between the deep surface of erector spinae muscle and the transverse processes of the thoracic vertebrae. This paraspinal tissue plane is distant from the pleura and the neuraxis, thus minimizing the risk of complications associated with injury to these structures. The patients were followed up by telephone one week after each block and reviewed in the clinic 4-6 weeks later to evaluate the analgesic response as well as the need for further injections and modification to the overall analgesic plan. All the patients had excellent immediate pain relief following each ESP block, and 4 out of the 7 patients experienced prolonged analgesic benefit lasting 2 weeks or more. The ESP blocks were combined with optimization of multimodal analgesia, resulting in significant improvement in the pain experience in all patients. No complications related to the blocks were seen. The results observed in this case series indicate that the ESP block may be a valuable therapeutic option in the management of PTPS. Its immediate analgesic efficacy provides patients with temporary symptomatic relief while other aspects of chronic pain management are optimized, and it may also often confer prolonged analgesia. The relative simplicity and safety of the ESP block offer advantages over other interventional procedures for thoracic pain; there are few contraindications, the risk of serious complications (apart from local anesthetic systemic toxicity) is minimal, and it can be performed in an outpatient clinic setting. This, combined with the immediate and profound analgesia that follows the block, makes it an attractive option in the management of intractable chronic thoracic pain. The ESP block may also be applied to management of acute pain management following thoracotomy or thoracic trauma (e.g. rib fractures), with similar analgesic benefits expected. Further studies to validate our observations are warranted. Copyright © 2017 Scandinavian Association for the Study of Pain. Published by Elsevier B.V. All rights reserved.
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NASA Technical Reports Server (NTRS)
Murty, A. N.
1976-01-01
A straightforward self-consistent method was developed to estimate solid state electrostatic potentials, fields and field gradients in ionic solids. The method is a direct practical application of basic electrostatics to solid state and also helps in the understanding of the principles of crystal structure. The necessary mathematical equations, derived from first principles, were presented and the systematic computational procedure developed to arrive at the solid state electrostatic field gradients values was given.
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Imaging latex–carbon nanotube composites by subsurface electrostatic force microscopy
Patel, Sajan; Petty, Clayton W.; Krafcik, Karen Lee; ...
2016-09-08
Electrostatic modes of atomic force microscopy have shown to be non-destructive and relatively simple methods for imaging conductors embedded in insulating polymers. Here we use electrostatic force microscopy to image the dispersion of carbon nanotubes in a latex-based conductive composite, which brings forth features not observed in previously studied systems employing linear polymer films. A fixed-potential model of the probe-nanotube electrostatics is presented which in principle gives access to the conductive nanoparticle's depth and radius, and the polymer film dielectric constant. Comparing this model to the data results in nanotube depths that appear to be slightly above the film–air interface.more » Furthermore, this result suggests that water-mediated charge build-up at the film–air interface may be the source of electrostatic phase contrast in ambient conditions.« less
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Electrostatic effects on hyaluronic acid configuration
NASA Astrophysics Data System (ADS)
Berezney, John; Saleh, Omar
2015-03-01
In systems of polyelectrolytes, such as solutions of charged biopolymers, the electrostatic repulsion between charged monomers plays a dominant role in determining the molecular conformation. Altering the ionic strength of the solvent thus affects the structure of such a polymer. Capturing this electrostatically-driven structural dependence is important for understanding many biological systems. Here, we use single molecule manipulation experiments to collect force-extension behavior on hyaluronic acid (HA), a polyanion which is a major component of the extracellular matrix in all vertebrates. By measuring HA elasticity in a variety of salt conditions, we are able to directly assess the contribution of electrostatics to the chain's self-avoidance and local stiffness. Similar to recent results from our group on single-stranded nucleic acids, our data indicate that HA behaves as a swollen chain of electrostatic blobs, with blob size proportional to the solution Debye length. Our data indicate that the chain structure within the blob is not worm-like, likely due to long-range electrostatic interactions. We discuss potential models of this effect.
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Hemisphericity style and belief in ESP.
Roig, M; Neaman, M A
1992-12-01
108 students were classified as preferring either a style of left or right hemisphericity using Zenhausern's Preference Questionnaire. The students then completed two scales designed to measure belief in extrasensory perception (ESP). Students who scored as preferring a right style scored higher on belief in ESP than those who preferred a left style. The results are consistent with previous findings which suggest a connection between right hemisphere functions (e.g., imagery) and belief in ESP.
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NASA Astrophysics Data System (ADS)
Leś, Andrzej; Adamowicz, Ludwik
1991-06-01
The molecular electrostatic potential and molecular electric field have been estimated by means of the expectation values of the respective one-electron operators. We used the molecular density matrix that includes the electron correlation effects up to the second-order of the many body perturbation theory. The results show that around the 2(1H)-pyrimidone molecule one may distinguish the electrophilic and nucleophilic regions, the latter characterized by two potential minima of -2.9 V. In the tautomeric form, 2-hydroxypyrimidine, a third potential minimum of -2.1 V appears close to the N1 nitrogen atom. For both molecules strong orientational forces acting on polar solvents are predicted in the vicinity of oxygen (O7) and nitrogen (N3) atoms. The electron correlation effects do not significantly alter the SCF values of the electrostatic potential and electric field at the distances within the van der Waals envelope of the pyrimidine bases. At larger distances, however, the correlation correction is significant, particularly in the direction facing the proton transfer path.
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Marquardt, Oliver; Krause, Thilo; Kaganer, Vladimir; Martín-Sánchez, Javier; Hanke, Michael; Brandt, Oliver
2017-05-26
We present a systematic theoretical study of the influence of elastic strain relaxation on the built-in electrostatic potentials and the electronic properties of axial [Formula: see text] nanowire (NW) heterostructures. Our simulations reveal that for a sufficiently large ratio between the thickness of the [Formula: see text] disk and the diameter of the NW, the elastic relaxation leads to a significant reduction of the built-in electrostatic potential in comparison to a planar system of similar layer thickness and In content. In this case, the ground state transition energies approach constant values with increasing thickness of the disk and only depend on the In content, a behavior usually associated to that of a quantum well free of built-in electrostatic potentials. We show that the structures under consideration are by no means field-free, and the built-in potentials continue to play an important role even for ultrathin NWs. In particular, strain and the resulting polarization potentials induce complex confinement features of electrons and holes, which depend on the In content, shape, and dimensions of the heterostructure.
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Electrostatic field of the large fragment of Escherichia coli DNA polymerase I.
Warwicker, J; Ollis, D; Richards, F M; Steitz, T A
1985-12-05
The electrostatic field of the large fragment of Escherichia coli DNA polymerase I (Klenow fragment) has been calculated by the finite difference procedure on a 2 A grid. The potential field is substantially negative at physiological pH (reflecting the net negative charge at this pH). The largest regions of positive potential are in the deep crevice of the C-terminal domain, which is the proposed binding site for the DNA substrate. Within the crevice, the electrostatic potential has a partly helical form. If the DNA is positioned to fulfil stereochemical requirements, then the positive potential generally follows the major groove and (to a lesser extent) the negative potential is in the minor groove. Such an arrangement could stabilize DNA configurations related by screw symmetry. The histidine residues of the Klenow fragment give the positive field of the groove a sensitivity to relatively small pH changes around neutrality. We suggest that the histidine residues could change their ionization states in response to DNA binding, and that this effect could contribute to the protein-DNA binding energy.
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An ensemble of SVM classifiers based on gene pairs.
Tong, Muchenxuan; Liu, Kun-Hong; Xu, Chungui; Ju, Wenbin
2013-07-01
In this paper, a genetic algorithm (GA) based ensemble support vector machine (SVM) classifier built on gene pairs (GA-ESP) is proposed. The SVMs (base classifiers of the ensemble system) are trained on different informative gene pairs. These gene pairs are selected by the top scoring pair (TSP) criterion. Each of these pairs projects the original microarray expression onto a 2-D space. Extensive permutation of gene pairs may reveal more useful information and potentially lead to an ensemble classifier with satisfactory accuracy and interpretability. GA is further applied to select an optimized combination of base classifiers. The effectiveness of the GA-ESP classifier is evaluated on both binary-class and multi-class datasets. Copyright © 2013 Elsevier Ltd. All rights reserved.
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Tejeda-Dominguez, Farid; Huerta-Cantillo, Jazmin; Chavez-Dueñas, Lucia; Navarro-Garcia, Fernando
2017-03-28
The type 3 secretion system (T3SS) is essential for bacterial virulence through delivering effector proteins directly into the host cytosol. Here, we identified an alternative delivery mechanism of virulence factors mediated by the T3SS, which consists of the association of extracellularly secreted proteins from bacteria with the T3SS to gain access to the host cytosol. Both EspC, a protein secreted as an enteropathogenic Escherichia coli (EPEC) autotransporter, and YopH, a protein detected on the surface of Yersinia , require a functional T3SS for host cell internalization; here we provide biophysical and molecular evidence to support the concept of the EspC translocation mechanism, which requires (i) an interaction between EspA and an EspC middle segment, (ii) an EspC translocation motif (21 residues that are shared with the YopH translocation motif), (iii) increases in the association and dissociation rates of EspC mediated by EspA interacting with EspD, and (iv) an interaction of EspC with the EspD/EspB translocon pore. Interestingly, this novel mechanism does not exclude the injection model (i.e., EspF) operating through the T3SS conduit; therefore, T3SS can be functioning as an internal conduit or as an external railway, which can be used to reach the translocator pore, and this mechanism appears to be conserved among different T3SS-dependent pathogens. IMPORTANCE The type 3 secretion system is essential for injection of virulence factors, which are delivered directly into the cytosol of the host cells for usurping and subverting host processes. Recent studies have shown that these effectors proteins indeed travel inside an "injectisome" conduit through a single step of translocation by connecting the bacterium and host cell cytoplasms. However, all findings are not compatible with this model. For example, both YopH, a protein detected on the surface of Yersinia , and EspC, an autotransporter protein secreted by enteropathogenic E. coli , require a functional T3SS for host cell translocation. Both proteins have an intermediate extracellular step before their T3SS-dependent translocation. Here, we show an alternative delivery mechanism for these extracellularly secreted virulence factors that are then incorporated into the T3SS to enter the cells; this novel mechanism coexists with but diverges from the canonical injection model that involves the passage of the protein inside the injectisome. Copyright © 2017 Tejeda-Dominguez et al.
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Ensemble Streamflow Prediction in Korea: Past and Future 5 Years
NASA Astrophysics Data System (ADS)
Jeong, D.; Kim, Y.; Lee, J.
2005-05-01
The Ensemble Streamflow Prediction (ESP) approach was first introduced in 2000 by the Hydrology Research Group (HRG) at Seoul National University as an alternative probabilistic forecasting technique for improving the 'Water Supply Outlook' That is issued every month by the Ministry of Construction and Transportation in Korea. That study motivated the Korea Water Resources Corporation (KOWACO) to establish their seasonal probabilistic forecasting system for the 5 major river basins using the ESP approach. In cooperation with the HRG, the KOWACO developed monthly optimal multi-reservoir operating systems for the Geum river basin in 2004, which coupled the ESP forecasts with an optimization model using sampling stochastic dynamic programming. The user interfaces for both ESP and SSDP have also been designed for the developed computer systems to become more practical. More projects for developing ESP systems to the other 3 major river basins (i.e. the Nakdong, Han and Seomjin river basins) was also completed by the HRG and KOWACO at the end of December 2004. Therefore, the ESP system has become the most important mid- and long-term streamflow forecast technique in Korea. In addition to the practical aspects, resent research experience on ESP has raised some concerns into ways of improving the accuracy of ESP in Korea. Jeong and Kim (2002) performed an error analysis on its resulting probabilistic forecasts and found that the modeling error is dominant in the dry season, while the meteorological error is dominant in the flood season. To address the first issue, Kim et al. (2004) tested various combinations and/or combining techniques and showed that the ESP probabilistic accuracy could be improved considerably during the dry season when the hydrologic models were combined and/or corrected. In addition, an attempt was also made to improve the ESP accuracy for the flood season using climate forecast information. This ongoing project handles three types of climate forecast information: (1) the Monthly Industrial Meteorology Information Magazine (MIMIM) of the Korea Meteorological Administration (2) the Global Data Assimilation Prediction System (GDAPS), and (3) the US National Centers for Environmental Prediction (NCEP). Each of these forecasts is issued in a unique format: (1) MIMIM is a most-probable-event forecast, (2) GDAPS is a single series of deterministic forecasts, and (3) NCEP is an ensemble of deterministic forecasts. Other minor issues include how long the initial conditions influences the ESP accuracy, and how many ESP scenarios are needed to obtain the best accuracy. This presentation also addresses some future research that is needed for ESP in Korea.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Sackett, S.J.
JASON solves general electrostatics problems having either slab or cylindrical symmetry. More specifically, it solves the self-adjoint elliptic equation, div . (KgradV) - ..gamma..V + rho = 0 in an aritrary two-dimensional domain. For electrostatics, V is the electrostatic potential, K is the dielectric tensor, and rho is the free-charge density. The parameter ..gamma.. is identically zero for electrostatics but may have a positive nonzero value in other cases (e.g., capillary surface problems with gravity loading). The system of algebraic equations used in JASON is generated by the finite element method. Four-node quadrilateral elements are used for most of themore » mesh. Triangular elements, however, are occasionally used on boundaries to avoid severe mesh distortions. 15 figures. (RWR)« less
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Hallez, Yannick; Meireles, Martine
2016-10-11
Electrostatic interactions play a key role in hollow shell suspensions as they determine their structure, stability, thermodynamics, and rheology and also the loading capacity of small charged species for nanoreservoir applications. In this work, fast, reliable modeling strategies aimed at predicting the electrostatics of hollow shells for one, two, and many colloids are proposed and validated. The electrostatic potential inside and outside a hollow shell with a finite thickness and a specific permittivity is determined analytically in the Debye-Hückel (DH) limit. An expression for the interaction potential between two such hollow shells is then derived and validated numerically. It follows a classical Yukawa form with an effective charge depending on the shell geometry, permittivity, and inner and outer surface charge densities. The predictions of the Ornstein-Zernike (OZ) equation with this pair potential to determine equations of state are then evaluated by comparison to results obtained with a Brownian dynamics algorithm coupled to the resolution of the linearized Poisson-Boltzmann and Laplace equations (PB-BD simulations). The OZ equation based on the DLVO-like potential performs very well in the dilute regime as expected, but also quite well, and more surprisingly, in the concentrated regime in which full spheres exhibit significant many-body effects. These effects are shown to vanish for shells with small thickness and high permittivity. For highly charged hollow shells, we propose and validate a charge renormalization procedure. Finally, using PB-BD simulations, we show that the cell model predicts the ion distribution inside and outside hollow shells accurately in both electrostatically dilute and concentrated suspensions. We then determine the shell loading capacity as a function of salt concentration, volume fraction, and surface charge density for nanoreservoir applications such as drug delivery, sensing, or smart coatings.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Anghileri, Daniela; Voisin, Nathalie; Castelletti, Andrea F.
In this study, we develop a forecast-based adaptive control framework for Oroville reservoir, California, to assess the value of seasonal and inter-annual forecasts for reservoir operation.We use an Ensemble Streamflow Prediction (ESP) approach to generate retrospective, one-year-long streamflow forecasts based on the Variable Infiltration Capacity hydrology model. The optimal sequence of daily release decisions from the reservoir is then determined by Model Predictive Control, a flexible and adaptive optimization scheme.We assess the forecast value by comparing system performance based on the ESP forecasts with that based on climatology and a perfect forecast. In addition, we evaluate system performance based onmore » a synthetic forecast, which is designed to isolate the contribution of seasonal and inter-annual forecast skill to the overall value of the ESP forecasts.Using the same ESP forecasts, we generalize our results by evaluating forecast value as a function of forecast skill, reservoir features, and demand. Our results show that perfect forecasts are valuable when the water demand is high and the reservoir is sufficiently large to allow for annual carry-over. Conversely, ESP forecast value is highest when the reservoir can shift water on a seasonal basis.On average, for the system evaluated here, the overall ESP value is 35% less than the perfect forecast value. The inter-annual component of the ESP forecast contributes 20-60% of the total forecast value. Improvements in the seasonal component of the ESP forecast would increase the overall ESP forecast value between 15 and 20%.« less
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Discovery of the type VII ESX-1 secretion needle?
Ates, Louis S; Brosch, Roland
2017-01-01
Mycobacterium tuberculosis, the etiological agent of human tuberculosis, harbours five ESAT-6/type VII secretion (ESX/T7S) systems. The first esx gene clusters were identified during the genome-sequencing project of M. tuberculosis H37Rv. Follow-up studies revealed additional genes playing important roles in ESX/T7S systems. Among the latter genes, one can find those that encode Pro-Glu (PE) and Pro-Pro-Glu (PPE) proteins as well as a gene cluster that is encoded >260 kb upstream of the esx-1 locus and encodes ESX-1 secretion-associated proteins EspA (Rv3616c), EspC (Rv3615c) and EspD (Rv3614c). The espACD cluster has been suggested to have an important function in ESX-1 secretion since EspA-EspC and EsxA-EsxB are mutually co-dependent on each other for secretion. However, the molecular mechanism of this co-dependence and interaction between the substrates remained unknown. In this issue of Molecular Microbiology, Lou and colleagues show that EspC forms high-molecular weight polymerization complexes that resemble selected components of type II, III and/or IV secretion systems of Gram-negative bacteria. Indeed, EspC-multimeric complexes form filamentous structures that could well represent a secretion needle of ESX-1 type VII secretion systems. This exciting observation opens new avenues for research to discover and characterize ESX/T7S components and elucidates the co-dependence of EsxA/B secretion with EspA/C. © 2016 John Wiley & Sons Ltd.
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Hunt, Debbie M; Sweeney, Nathan P; Mori, Luisa; Whalan, Rachael H; Comas, Iñaki; Norman, Laura; Cortes, Teresa; Arnvig, Kristine B; Davis, Elaine O; Stapleton, Melanie R; Green, Jeffrey; Buxton, Roger S
2012-05-01
The ESX-1 secretion system of Mycobacterium tuberculosis has to be precisely regulated since the secreted proteins, although required for a successful virulent infection, are highly antigenic and their continued secretion would alert the immune system to the infection. The transcription of a five-gene operon containing espACD-Rv3613c-Rv3612c, which is required for ESX-1 secretion and is essential for virulence, was shown to be positively regulated by the EspR transcription factor. Thus, transcription from the start site, found to be located 67 bp upstream of espA, was dependent upon EspR enhancer-like sequences far upstream (between 884 and 1,004 bp), which we term the espA activating region (EAR). The EAR contains one of the known binding sites for EspR, providing the first in vivo evidence that transcriptional activation at the espA promoter occurs by EspR binding to the EAR and looping out DNA between this site and the promoter. Regulation of transcription of this operon thus takes place over long regions of the chromosome. This regulation may differ in some members of the M. tuberculosis complex, including Mycobacterium bovis, since deletions of the intergenic region have removed the upstream sequence containing the EAR, resulting in lowered espA expression. Consequent differences in expression of ESX-1 in these bacteria may contribute to their various pathologies and host ranges. The virulence-critical nature of this operon means that transcription factors controlling its expression are possible drug targets.
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A Triboelectric Sensor Array for Electrostatic Studies on the Lunar Surface
NASA Technical Reports Server (NTRS)
Johansen, Michael R.; Mackey, Paul J.; Calle, C. I.
2015-01-01
The moons electrostatic environment requires careful consideration in the development of future lunar landers. Electrostatically charged dust was well documented during the Apollo missions to cause thermal control, mechanical, and visibility issues. The fine dust particles that make up the surface are electrostatically charged as a result of numerous charging mechanisms. The relatively dry conditions on the moon creates a prime tribocharging environment during surface operations. The photoelectric effect is dominant for lunar day static charging, while plasma electrons are the main contributor for lunar night electrostatic effects. Electrostatic charging is also dependent on solar intensity, Earth-moon relative positions, and cosmic ray flux. This leads to a very complex and dynamic electrostatic environment that must be studied for the success of long term lunar missions.In order to better understand the electrostatic environment of planetary bodies, Kennedy Space Center, in previous collaboration with the Jet Propulsion Laboratory, has developed an electrostatic sensor suite. One of the instruments included in this package is the triboelectric sensor array. It is comprised of strategically selected materials that span the triboelectric series and that also have previous spaceflight history. In this presentation, we discuss detailed testing with the triboelectric sensor array performed at Kennedy Space Center. We will discuss potential benefits and use cases of this low mass, low cost sensor package, both for science and for mission success.
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NASA Technical Reports Server (NTRS)
Garner, Gregory G.; Thompson, Anne M.
2013-01-01
An ensemble statistical post-processor (ESP) is developed for the National Air Quality Forecast Capability (NAQFC) to address the unique challenges of forecasting surface ozone in Baltimore, MD. Air quality and meteorological data were collected from the eight monitors that constitute the Baltimore forecast region. These data were used to build the ESP using a moving-block bootstrap, regression tree models, and extreme-value theory. The ESP was evaluated using a 10-fold cross-validation to avoid evaluation with the same data used in the development process. Results indicate that the ESP is conditionally biased, likely due to slight overfitting while training the regression tree models. When viewed from the perspective of a decision-maker, the ESP provides a wealth of additional information previously not available through the NAQFC alone. The user is provided the freedom to tailor the forecast to the decision at hand by using decision-specific probability thresholds that define a forecast for an ozone exceedance. Taking advantage of the ESP, the user not only receives an increase in value over the NAQFC, but also receives value for An ensemble statistical post-processor (ESP) is developed for the National Air Quality Forecast Capability (NAQFC) to address the unique challenges of forecasting surface ozone in Baltimore, MD. Air quality and meteorological data were collected from the eight monitors that constitute the Baltimore forecast region. These data were used to build the ESP using a moving-block bootstrap, regression tree models, and extreme-value theory. The ESP was evaluated using a 10-fold cross-validation to avoid evaluation with the same data used in the development process. Results indicate that the ESP is conditionally biased, likely due to slight overfitting while training the regression tree models. When viewed from the perspective of a decision-maker, the ESP provides a wealth of additional information previously not available through the NAQFC alone. The user is provided the freedom to tailor the forecast to the decision at hand by using decision-specific probability thresholds that define a forecast for an ozone exceedance. Taking advantage of the ESP, the user not only receives an increase in value over the NAQFC, but also receives value for
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Luo, Honglin; Zhang, Yaoyao; Sheng, Zhaoan; Luo, Tao; Chen, Jie; Liu, Junjie; Wang, Huifeng; Chen, Miao; Shi, Yunliang; Li, Lequn
2018-05-22
Long noncoding RNAs (lncRNAs) are well known regulators of gene expression that play essential roles in macrophage activation and polarization. However, the role of lncRNA in Fasciola gigantica excretory/secretory products (ESP)-induced M2 polarization into M1 macrophages is unclear. Herein, we performed lncRNA profiling of lncRNAs and mRNAs during the ESP-induced macrophage polarization process. F. gigantica ESP was used to induce peritoneal cavity M2 macrophages in BALB/c mice (5-6 weeks old) in vivo, and these cells were subsequently isolated and stimulated with IFN-γ + LPS to induce M1 cells in vitro. LncRNA and mRNA profiling was performed via microarray at the end of both polarization stages. In total, 2,844 lncRNAs (1,579 upregulated and 1,265 downregulated) and 1,782 mRNAs (789 upregulated and 993 downregulated) were differentially expressed in M2 macrophages compared to M1 macrophages, and six lncRNAs were identified during polarization. We selected 34 differentially expressed lncRNAs and mRNAs to validate the results of microarray analysis using quantitative real-time PCR (qPCR). Pathway and Gene Ontology (GO) analyses demonstrated that these altered transcripts were involved in multiple biological processes, particularly peptidase activity and carbohydrate metabolism. Furthermore, coding and non-coding gene (CNC) and mRNA-related ceRNA network analyses were conducted to predict lncRNA expression trends and the potential target genes of these lncRNAs and mRNAs. Moreover, we determined that four lncRNAs and four mRNAs might participate in F. gigantica ESP-induced M2 polarization into M1 macrophages. This study illustrates the basic profiling of lncRNAs and mRNAs during F. gigantica ESP-induced M2 polarization into M1 macrophages and deepens our understanding of the mechanism underlying this process. © 2018 The Author(s). Published by S. Karger AG, Basel.
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NASA Astrophysics Data System (ADS)
Sachdeva, Ritika; Soni, Abhinav; Singh, V. P.; Saini, G. S. S.
2018-05-01
Etoricoxib is one of the selective cyclooxygenase inhibitor drug which plays a significant role in the pharmacological management of arthritis and pain. The theoretical investigation of its reactivity is done using Density Functional Theory calculations. Molecular Electrostatic Potential Surface of etoricoxib and its Mulliken atomic charge distribution are used for the prediction of its electrophilic and nucleophilic sites. The detailed analysis of its frontier molecular orbitals is also done.
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Quasi-exospheric heat flux of solar-wind electrons
NASA Technical Reports Server (NTRS)
Eviatar, A.; Schultz, M.
1975-01-01
Density, bulk-velocity, and heat-flow moments are calculated for truncated Maxwellian distributions representing the cool and hot populations of solar-wind electrons, as realized at the base of a hypothetical exosphere. The electrostatic potential is thus calculated by requiring charge quasi-neutrality and the absence of electrical current. Plasma-kinetic coupling of the cool-electron and proton bulk velocities leads to an increase in the electrostatic potential and a decrease in the heat-flow moment.
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NASA Astrophysics Data System (ADS)
Kjellander, Roland
2006-04-01
It is shown that the nature of the non-electrostatic part of the pair interaction potential in classical Coulomb fluids can have a profound influence on the screening behaviour. Two cases are compared: (i) when the non-electrostatic part equals an arbitrary finite-ranged interaction and (ii) when a dispersion r-6 interaction potential is included. A formal analysis is done in exact statistical mechanics, including an investigation of the bridge function. It is found that the Coulombic r-1 and the dispersion r-6 potentials are coupled in a very intricate manner as regards the screening behaviour. The classical one-component plasma (OCP) is a particularly clear example due to its simplicity and is investigated in detail. When the dispersion r-6 potential is turned on, the screened electrostatic potential from a particle goes from a monotonic exponential decay, exp(-κr)/r, to a power-law decay, r-8, for large r. The pair distribution function acquire, at the same time, an r-10 decay for large r instead of the exponential one. There still remains exponentially decaying contributions to both functions, but these contributions turn oscillatory when the r-6 interaction is switched on. When the Coulomb interaction is turned off but the dispersion r-6 pair potential is kept, the decay of the pair distribution function for large r goes over from the r-10 to an r-6 behaviour, which is the normal one for fluids of electroneutral particles with dispersion interactions. Differences and similarities compared to binary electrolytes are pointed out.
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NASA Astrophysics Data System (ADS)
Smith, L. W.; Al-Taie, H.; Lesage, A. A. J.; Thomas, K. J.; Sfigakis, F.; See, P.; Griffiths, J. P.; Farrer, I.; Jones, G. A. C.; Ritchie, D. A.; Kelly, M. J.; Smith, C. G.
2016-04-01
We study 95 split gates of different size on a single chip using a multiplexing technique. Each split gate defines a one-dimensional channel on a modulation-doped GaAs /AlGaAs heterostructure, through which the conductance is quantized. The yield of devices showing good quantization decreases rapidly as the length of the split gates increases. However, for the subset of devices showing good quantization, there is no correlation between the electrostatic length of the one-dimensional channel (estimated using a saddle-point model) and the gate length. The variation in electrostatic length and the one-dimensional subband spacing for devices of the same gate length exceeds the variation in the average values between devices of different lengths. There is a clear correlation between the curvature of the potential barrier in the transport direction and the strength of the "0.7 anomaly": the conductance value of the 0.7 anomaly reduces as the barrier curvature becomes shallower. These results highlight the key role of the electrostatic environment in one-dimensional systems. Even in devices with clean conductance plateaus, random fluctuations in the background potential are crucial in determining the potential landscape in the active device area such that nominally identical gate structures have different characteristics.
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Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase
NASA Astrophysics Data System (ADS)
Heinemann, Thomas; Palczynski, Karol; Dzubiella, Joachim; Klapp, Sabine H. L.
2015-11-01
In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene.
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Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase.
Heinemann, Thomas; Palczynski, Karol; Dzubiella, Joachim; Klapp, Sabine H L
2015-11-07
In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene.
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Stability, Nonlinearity and Reliability of Electrostatically Actuated MEMS Devices
Zhang, Wen-Ming; Meng, Guang; Chen, Di
2007-01-01
Electrostatic micro-electro-mechanical system (MEMS) is a special branch with a wide range of applications in sensing and actuating devices in MEMS. This paper provides a survey and analysis of the electrostatic force of importance in MEMS, its physical model, scaling effect, stability, nonlinearity and reliability in detail. It is necessary to understand the effects of electrostatic forces in MEMS and then many phenomena of practical importance, such as pull-in instability and the effects of effective stiffness, dielectric charging, stress gradient, temperature on the pull-in voltage, nonlinear dynamic effects and reliability due to electrostatic forces occurred in MEMS can be explained scientifically, and consequently the great potential of MEMS technology could be explored effectively and utilized optimally. A simplified parallel-plate capacitor model is proposed to investigate the resonance response, inherent nonlinearity, stiffness softened effect and coupled nonlinear effect of the typical electrostatically actuated MEMS devices. Many failure modes and mechanisms and various methods and techniques, including materials selection, reasonable design and extending the controllable travel range used to analyze and reduce the failures are discussed in the electrostatically actuated MEMS devices. Numerical simulations and discussions indicate that the effects of instability, nonlinear characteristics and reliability subjected to electrostatic forces cannot be ignored and are in need of further investigation.
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NASA Astrophysics Data System (ADS)
Donovan, K. J.; Elliott, J. E.; Jeong, I. S.; Scott, K.; Wilson, E. G.
2000-11-01
The tunneling rate of photocreated charge carriers between layers in Langmuir-Blodgett multilayer structures is measured indirectly using the novel technique of bimolecular recombination quenching. The tunneling rate is demonstrated to be dependent upon the applied electrostatic potential difference between the layers. This dependence is explored in light of the Marcus theory of charge transfer. That theory was developed to describe redox reactions where the driving force is supplied by a chemical potential difference between two chemically different parts of a more complex system. In the current work the electrostatic potential replaces the chemical potential as the driving potential. The field dependence of the exciton dissociation probability is also determined.
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NASA Astrophysics Data System (ADS)
Barakat, T.
2011-12-01
Higher order multipole potentials and electrostatic screening effects are introduced to incorporate the dangling bonds on the surface of a metallic nanopaticle and to modify the coulomb like potential energy terms, respectively. The total interaction energy function for any metallic nanoparticle is represented in terms of two- and three-body potentials. The two-body part is described by dipole-dipole interaction potential, and in the three-body part, triple-dipole (DDD) and dipole-dipole-quadrupole (DDQ) terms are included. The size-dependent cohesive energy and bulk modulus are observed to decrease with decreasing sizes, a result which is in good agreement with the experimental values of Mo and W nanoparticles.
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NASA Astrophysics Data System (ADS)
Smith, L. W.; Al-Taie, H.; Lesage, A. A. J.; Thomas, K. J.; Sfigakis, F.; See, P.; Griffiths, J. P.; Farrer, I.; Jones, G. A. C.; Ritchie, D. A.; Kelly, M. J.; Smith, C. G.
We use a multiplexing scheme to measure the conductance properties of 95 split gates of 7 different gate dimensions fabricated on a GaAs/AlGaAs chip, in a single cool down. The number of devices for which conductance is accurately quantized reduces as the gate length increases. However, even the devices for which conductance is accurately quantized in units of 2e2 / h show no correlation between the length of electrostatic potential barrier in the channel and the gate length, using a saddle point model to estimate the barrier length. Further, the strength of coupling between the gates and the 1D channel does not increase with gate length beyond 0.7 μm. The background electrostatic profile appears as significant as the gate dimension in determining device behavior. We find a clear correlation between the curvature of the electrostatic barrier along the channel and the strength of the ``0.7 anomaly'' which identifies the electrostatic length of the channel as the principal factor governing the conductance of the 0.7 anomaly. Present address: Wisconsin Institute for Quantum Information, University of Wisconsin-Madison, Madison, WI.
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Kweon, Hyojin; Yiacoumi, Sotira Z.; Tsouris, Costas
2015-06-19
In this study, the influence of electrostatic charge on the adhesive force between spherical particles and planar surfaces in atmospheric systems was studied using atomic force microscopy. Electrical bias was applied to modify the surface charge, and it was found that application of a stronger positive bias to a particle induces a stronger total adhesive force. The sensitivity of the system to changes in the bias depended on the surface charge density. For larger-size particles, the contribution of the electrostatic force decreased, and the capillary force became the major contributor to the total adhesive force. The influence of water adsorptionmore » on the total adhesive force and, specifically, on the contribution of the electrostatic force depended on the hydrophobicity of interacting surfaces. For a hydrophilic surface, water adsorption either attenuated the surface charge or screened the effect of surface potential. An excessive amount of adsorbed water provided a path to surface charge leakage, which might cancel out the electrostatic force, leading to a reduction in the adhesive force. Theoretically calculated forces were comparable with measured adhesive forces except for mica which has a highly localized surface potential. The results of this study provide information on the behavior of charged colloidal particles in atmospheric systems.« less
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Quantum oscillation and the Aharonov-Bohm effect in a multiply connected normal-conductor loop
NASA Astrophysics Data System (ADS)
Takai, Daisuke; Ohta, Kuniichi
1994-12-01
The magnetostatic and electrostatic Aharonov-Bohm (AB) effects in multiply connected normal-conductor rings are studied. A previously developed model of a single mesoscopic ring is generalized to include an arbitrary number of rings, and the oscillatory behavior of the total transmission coefficients for the serially connected N (N is equal to integer) rings are derived as a function of the magnetic flux threading each ring and as a function of the electrostatic potential applied to the rings. It is shown that quantum oscillation of multiple rings exhibits greater variety of behavior than in periodic superlattices. We investigate the influence of the scattering at a junction and the number of atoms in the ring in both magnetostatic and electrostatic oscillation of multiring systems. For the electrostatic AB effects, when scattering occurs at the junctions between the connecting wire and the ring, the conductance in the AB oscillation is modified to an N-1 peaked shape. It is shown that this oscillatory behavior is greatly influenced by the number of atoms in the ring and is controlled by the electrostatic potential or magnetic flux that is applied to the ring. We discuss the behavior of the quantum oscillations upon varying the number of connected rings and the number of minibands.
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Electrostatics of Pharmaceutical Aerosols for Pulmonary Delivery.
Lip Kwok, Philip Chi
2015-01-01
This paper provides a review on key research findings in the rapidly developing area of pharmaceutical aerosol electrostatics. Solids and liquids can become charged without electric fields, the former by contact or friction and the latter by flowing or spraying. Therefore, charged particles and droplets carrying net charges are produced from pharmaceutical inhalers (e.g. dry powder inhalers, metered dose inhalers, and nebulisers) due to the mechanical processes involved in aerosolisation. The charging depends on many physicochemical factors, such as formulation composition, solid state properties, inhaler material and design, and relative humidity. In silico, in vitro, and limited in vivo studies have shown that electrostatic charges may potentially influence particle deposition in the airways. However, the evidence is not yet conclusive. Furthermore, there are currently no regulatory requirements on the characterisation and control of the electrostatic properties of inhaled formulations. Besides the need for further investigations on the relationship between physicochemical factors and charging characteristics of the aerosols, controlled and detailed in vivo studies are also required to confirm whether charges can affect particle deposition in the airways. Since pharmaceutical aerosol electrostatics is a relatively new research area, much remains to be explored. Thus there is certainly potential for development. New findings in the future may contribute to the advancement of pharmaceutical aerosol formulations and respiratory drug delivery.
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The electrostatic characteristics of G·U wobble base pairs
Xu, Darui; Landon, Theresa; Greenbaum, Nancy L.; Fenley, Marcia O.
2007-01-01
G·U wobble base pairs are the most common and highly conserved non-Watson–Crick base pairs in RNA. Previous surface maps imply uniformly negative electrostatic potential at the major groove of G·U wobble base pairs embedded in RNA helices, suitable for entrapment of cationic ligands. In this work, we have used a Poisson–Boltzmann approach to gain a more detailed and accurate characterization of the electrostatic profile. We found that the major groove edge of an isolated G·U wobble displays distinctly enhanced negativity compared with standard GC or AU base pairs; however, in the context of different helical motifs, the electrostatic pattern varies. G·U wobbles with distinct widening have similar major groove electrostatic potentials to their canonical counterparts, whereas those with minimal widening exhibit significantly enhanced electronegativity, ranging from 0.8 to 2.5 kT/e, depending upon structural features. We propose that the negativity at the major groove of G·U wobble base pairs is determined by the combined effect of the base atoms and the sugar-phosphate backbone, which is impacted by stacking pattern and groove width as a result of base sequence. These findings are significant in that they provide predictive power with respect to which G·U sites in RNA are most likely to bind cationic ligands. PMID:17526525
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Structure of EspB from the ESX-1 type VII secretion system and insights into its export mechanism.
Solomonson, Matthew; Setiaputra, Dheva; Makepeace, Karl A T; Lameignere, Emilie; Petrotchenko, Evgeniy V; Conrady, Deborah G; Bergeron, Julien R; Vuckovic, Marija; DiMaio, Frank; Borchers, Christoph H; Yip, Calvin K; Strynadka, Natalie C J
2015-03-03
Mycobacterium tuberculosis (Mtb) uses the ESX-1 type VII secretion system to export virulence proteins across its lipid-rich cell wall, which helps permeabilize the host's macrophage phagosomal membrane, facilitating the escape and cell-to-cell spread of Mtb. ESX-1 membranolytic activity depends on a set of specialized secreted Esp proteins, the structure and specific roles of which are not currently understood. Here, we report the X-ray and electron microscopic structures of the ESX-1-secreted EspB. We demonstrate that EspB adopts a PE/PPE-like fold that mediates oligomerization with apparent heptameric symmetry, generating a barrel-shaped structure with a central pore that we propose contributes to the macrophage killing functions of EspB. Our structural data also reveal unexpected direct interactions between the EspB bipartite secretion signal sequence elements that form a unified aromatic surface. These findings provide insight into how specialized proteins encoded within the ESX-1 locus are targeted for secretion, and for the first time indicate an oligomerization-dependent role for Esp virulence factors. Copyright © 2015 Elsevier Ltd. All rights reserved.
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Völler, Jan-Stefan; Biava, Hernan; Hildebrandt, Peter; Budisa, Nediljko
2017-11-01
To find experimental validation for electrostatic interactions essential for catalytic reactions represents a challenge due to practical limitations in assessing electric fields within protein structures. This review examines the applications of non-canonical amino acids (ncAAs) as genetically encoded probes for studying the role of electrostatic interactions in enzyme catalysis. ncAAs constitute sensitive spectroscopic probes to detect local electric fields by exploiting the vibrational Stark effect (VSE) and thus have the potential to map the protein electrostatics. Mapping the electrostatics in proteins will improve our understanding of natural catalytic processes and, in beyond, will be helpful for biocatalyst engineering. This article is part of a Special Issue entitled "Biochemistry of Synthetic Biology - Recent Developments" Guest Editor: Dr. Ilka Heinemann and Dr. Patrick O'Donoghue. Copyright © 2017 Elsevier B.V. All rights reserved.
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NASA Astrophysics Data System (ADS)
Frau, J.; Price, S. L.
1996-04-01
Electrostatic and structural properties of a set of β-lactam, γ-lactam and nonlactam compounds have been analyzed and compared with those of a model of the natural substrate d-alanyl- d-alanine for the carboxy- and transpeptidase enzymes. This first comparison of the electrostatic properties has been based on a distributed multipole analysis of high-quality ab initio wave functions of the substrate and potential antibiotics. The electrostatic similarity of the substrate and active compounds is apparent, and contrasts with the electrostatic properties of the noninhibitors. This has been quantified to give a reasonable correlation with the MIC (Minimum Concentration for Inhibition) and with kinetic data (k2/K) in accordance with the model for interaction of the lactam compounds with dd-peptidase. These correlations provide a better prediction of antibacterial activity than purely structural criteria.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Mereghetti, Paolo; Martinez, M.; Wade, Rebecca C.
Brownian dynamics (BD) simulations can be used to study very large molecular systems, such as models of the intracellular environment, using atomic-detail structures. Such simulations require strategies to contain the computational costs, especially for the computation of interaction forces and energies. A common approach is to compute interaction forces between macromolecules by precomputing their interaction potentials on three-dimensional discretized grids. For long-range interactions, such as electrostatics, grid-based methods are subject to finite size errors. We describe here the implementation of a Debye-Hückel correction to the grid-based electrostatic potential used in the SDA BD simulation software that was applied to simulatemore » solutions of bovine serum albumin and of hen egg white lysozyme.« less
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New species and records of Perlidae (Plecoptera) from Espírito Santo State, Brazil.
Gonçalves, Maísa DE Carvalho; Novaes, Marcos Carneiro; Salles, Frederico Falcão
2017-06-01
Two new species of the perlid genus Anacroneuria, A. rotunda n. sp and A. pitii n. sp are described from Espírito Santo State, Brazil. Additionally, six species of Anacroneuria and four species of Kempnyia are reported for the first time from Espírito Santo State. Records are also provided for A. debilis, A. subcostalis, K. flava, K. gracilenta, and K. neotropica. An undetermined species of Macrogynoplax based on nymphs is also reported from Espírito Santo State.
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Wang, Bao-Guo; Ren, Fu-de; Shi, Wen-Jing
2015-11-01
Changes in N-NO2 bond strength, ring strain energy and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N-NO2 (n = 2-5), RDX and HMX were investigated using DFT-B3LYP and MP2(full) methods with the 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. Analysis of electron density shifts was also carried out. The results indicate that H-bonding energy correlates well with the increment of ring strain energy. Upon complex formation, the strength of the N-NO2 trigger-bond is enhanced, suggesting reduced sensitivity, while judged by the increased ring strain energy, sensitivity is increased. However, some features of the molecular surface electrostatic potential, such as a local maximum above the N-NO2 bond and ring, σ + (2) and electrostatic balance parameter ν, remain essentially unchanged upon complex formation, and only a small change in the impact sensitivity h 50 is suggested. It is not sufficient to determine sensitivity solely on the basis of trigger bond or ring strain; as a global feature of a molecule, the molecular surface electrostatic potential is available to help judge the change of sensitivity in H-bonded complexes. Graphical Abstract The strengthened N-NO2 bond suggests reduced sensitivity, while it is reverse by theincreased ring strain energy upon the complex formation. However, the molecular surfaceelectrostatic potential (V S) shows the little change of h 50. The V S should be taken into accountin the analysis of explosive sensitivity in the H-bonded complex.
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Beauty is distractive: particle production during multifield inflation
NASA Astrophysics Data System (ADS)
Battefeld, Diana; Battefeld, Thorsten; Byrnes, Christian; Langlois, David
2011-08-01
We consider a two-dimensional model of inflation, where the inflationary trajectory is ``deformed'' by a grazing encounter with an Extra Species/Symmetry Point (ESP) after the observable cosmological scales have left the Hubble radius. The encounter entails a sudden production of particles, whose backreaction causes a bending of the trajectory and a temporary decrease in speed, both of which are sensitive to initial conditions. This ``modulated'' effect leads to an additional contribution to the curvature perturbation, which can be dominant if the encounter is close. We compute associated non-Gaussianities, the bispectrum and its scale dependence as well as the trispectrum, which are potentially detectable in many cases. In addition, we consider a direct modulation of the coupling to the light field at the ESP via a modulaton field, a mixed scenario whereby the modulaton is identified with a second inflaton, and an extended Extra Species Locus (ESL); all of these scenarios lead to similar additional contributions to observables. We conclude that inflaton interactions throughout inflation are strongly constrained if primordial non-Gaussianities remain unobserved in current experiments such as PLANCK. If they are observed, an ESP encounter leaves additional signatures on smaller scales which may be used to identify the model.
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Karn, Robert C; Laukaitis, Christina M
2012-01-01
Three proteinaceous pheromone families, the androgen-binding proteins (ABPs), the exocrine-gland secreting peptides (ESPs) and the major urinary proteins (MUPs) are encoded by large gene families in the genomes of Mus musculus and Rattus norvegicus. We studied the evolutionary histories of the Mup and Esp genes and compared them with what is known about the Abp genes. Apparently gene conversion has played little if any role in the expansion of the mouse Class A and Class B Mup genes and pseudogenes, and the rat Mups. By contrast, we found evidence of extensive gene conversion in many Esp genes although not in all of them. Our studies of selection identified at least two amino acid sites in β-sheets as having evolved under positive selection in the mouse Class A and Class B MUPs and in rat MUPs. We show that selection may have acted on the ESPs by determining K(a)/K(s) for Exon 3 sequences with and without the converted sequence segment. While it appears that purifying selection acted on the ESP signal peptides, the secreted portions of the ESPs probably have undergone much more rapid evolution. When the inner gene converted fragment sequences were removed, eleven Esp paralogs were present in two or more pairs with K(a)/K(s) >1.0 and thus we propose that positive selection is detectable by this means in at least some mouse Esp paralogs. We compare and contrast the evolutionary histories of all three mouse pheromone gene families in light of their proposed functions in mouse communication.
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2D Larkin-Imry-Ma state of deformed ABM phase of superfluid 3He in ``ordered'' aerogel
NASA Astrophysics Data System (ADS)
Dmitriev, Vladimir; Senin, Andrey; Yudin, Alexey
2014-03-01
We report NMR studies of high temperature superfluid phase of 3He in so called ``ordered'' aerogel1 which strands are almost parallel to each other. Previously, it was found that the NMR properties of this phase depend on whether it is obtained on cooling from the normal phase or on warming from the low temperature phase2. These two types of high temperature phase (called as ESP1 and ESP2) correspond to Anderson-Brinkman-Morel (ABM) phase with large polar distortion and with orbital vector being in 2D Larkin-Imry-Ma (LIM) state. Here we present results which show that the observed difference in NMR signatures of the ESP1 and the ESP2 states is due to that the corresponding 2D LIM states can be anisotropic. In the ESP1 phase the anisotropy is absent or small, while in the ESP2 phase the anisotropy is large. NMR data have allowed us to estimate values of these anisotropies.
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Electrostatic dry powder prepregging of carbon fiber
NASA Technical Reports Server (NTRS)
Throne, James L.; Sohn, Min-Seok
1990-01-01
Ultrafine, 5-10 micron polymer-matrix resin powders are directly applied to carbon fiber tows by passing then in an air or nitrogen stream through an electrostatic potential; the particles thus charged will strongly adhere to grounded carbon fibers, and can be subsequently fused to the fiber in a continuously-fed radiant oven. This electrostatic technique derived significant end-use mechanical property advantages from the obviation of solvents, binders, and other adulterants. Additional matrix resins used to produce prepregs to date have been PMR-15, Torlon 40000, and LaRC TPI.
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Analysis of the instability underlying electrostatic suppression of the Leidenfrost state
NASA Astrophysics Data System (ADS)
Shahriari, Arjang; Das, Soumik; Bahadur, Vaibhav; Bonnecaze, Roger T.
2017-03-01
A liquid droplet on a hot solid can generate enough vapor to prevent its contact on the surface and reduce the rate of heat transfer, the so-called Leidenfrost effect. We show theoretically and experimentally that for a sufficiently high electrostatic potential on the droplet, the formation of the vapor layer is suppressed. The interplay of the destabilizing electrostatic force and stabilizing capillary force and evaporation determines the minimum or threshold voltage to suppress the Leidenfrost effect. Linear stability theory accurately predicts threshold voltages for different size droplets and varying temperatures.
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Polymer Coatings Reduce Electro-osmosis
NASA Technical Reports Server (NTRS)
Herren, Blair J.; Snyder, Robert; Shafer, Steven G.; Harris, J. Milton; Van Alstine, James M.
1989-01-01
Poly(ethylene glycol) film controls electrostatic potential. Electro-osmosis in quartz or glass chambers reduced or reversed by coating inside surface of chambers with monomacromolecular layers of poly(ethylene glycol). Stable over long times. Electrostatic potential across surface of untreated glass or plastic chamber used in electro-phoresis is negative and attracts cations in aqueous electrolyte. Cations solvated, entrains flow of electrolyte migrating toward cathode. Electro-osmotic flow interferes with desired electrophoresis of particles suspended in electrolyte. Polymer coats nontoxic, transparent, and neutral, advantageous for use in electrophoresis.
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Dipole-like electrostatic asymmetry of gold nanorods
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kim, Ji -Young; Han, Myung -Geun; Lien, Miao -Bin
The symmetry of metallic nanocolloids, typically envisaged as simple geometrical shapes, is rarely questioned. However, the symmetry considerations are so essential for understanding their electronic structure, optical properties, and biological effects that it is important to reexamine these foundational assumptions for nanocolloids. Gold nanorods (AuNRs) are generally presumed to have nearly perfect geometry of a cylinder and therefore are centrosymmetric. We show that AuNRs, in fact, have a built-in electrostatic potential gradient on their surface and behave as noncentrosymmetric particles. The electrostatic potential gradient of 0.11 to 0.07 V/nm along the long axes of nanorods is observed by off-axis electronmore » holography. Kelvin probe microscopy, secondary electron imaging, energy-filtered transmission electron microscopy, and plasmon mapping reveal that the axial asymmetry is associated with a consistently unequal number of cetyltrimethylammonium bromide moieties capping the two ends of the AuNRs. Electrostatic field maps simulated for the AuNR surface reproduce the holography images. The dipole-like surface potential gradient explains previously puzzling discrepancies in nonlinear optical effects originating from the noncentrosymmetric nature of AuNRs. Furthermore, similar considerations of symmetry breaking are applicable to other nanoscale structures for which the property-governing symmetry of the organic shell may differ from the apparent symmetry of inorganic core observed in standard electron microscopy images.« less
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Global Distributions of Ionospheric Electrostatic Potentials for Various Interplanetary Conditions
NASA Astrophysics Data System (ADS)
Kartalev, M.; Papitashvili, V.; Keremidarska, V.; Grigorov, K.; Romanov, D.
2001-12-01
We report on a study of the global ionospheric electrostatic potential distributions obtained from combining two algorithms used for the mapping of high-latitude and middle-latitude ionospheric electrodynamics; that is, the LiMIE (http://www.sprl.umich.edu/mist/) and IMEH (http://geospace.nat.bg) models, respectively. In this combination, the latter model utilizes the LiMIE high-latitude field-aligned current distributions for various IMF conditions and different seasons (summer, winter, equinox). The IMEH model is a mathematical tool, allowing us to study conjugacy (or non-conjugacy) of the ionospheric electric fields on a global scale, from the northern and southern polar regions to the middle- and low-latitudes. The proposed numerical scheme permits testing of different mechanisms of the interhemispheric coupling and mapping to the ionosphere through the appropriate current systems. The scheme is convenient for determining self-consistently the separatrices in both the northern and southern hemispheres. In this study we focus on the global ionospheric electrostatic field distributions neglecting other possible electric field sources. Considering some implications of the proposed technique for the space weather specification and forecasting, we developed a Web-based interface providing global distributions of the ionospheric electrostatic potentials in near-real time from the ACE upstream solar wind observations at L1.
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Dipole-like electrostatic asymmetry of gold nanorods
Kim, Ji -Young; Han, Myung -Geun; Lien, Miao -Bin; ...
2018-02-09
The symmetry of metallic nanocolloids, typically envisaged as simple geometrical shapes, is rarely questioned. However, the symmetry considerations are so essential for understanding their electronic structure, optical properties, and biological effects that it is important to reexamine these foundational assumptions for nanocolloids. Gold nanorods (AuNRs) are generally presumed to have nearly perfect geometry of a cylinder and therefore are centrosymmetric. We show that AuNRs, in fact, have a built-in electrostatic potential gradient on their surface and behave as noncentrosymmetric particles. The electrostatic potential gradient of 0.11 to 0.07 V/nm along the long axes of nanorods is observed by off-axis electronmore » holography. Kelvin probe microscopy, secondary electron imaging, energy-filtered transmission electron microscopy, and plasmon mapping reveal that the axial asymmetry is associated with a consistently unequal number of cetyltrimethylammonium bromide moieties capping the two ends of the AuNRs. Electrostatic field maps simulated for the AuNR surface reproduce the holography images. The dipole-like surface potential gradient explains previously puzzling discrepancies in nonlinear optical effects originating from the noncentrosymmetric nature of AuNRs. Furthermore, similar considerations of symmetry breaking are applicable to other nanoscale structures for which the property-governing symmetry of the organic shell may differ from the apparent symmetry of inorganic core observed in standard electron microscopy images.« less
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Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent
Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu
2011-01-01
A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into “alpha helix” and “beta sheet” structures. The 5-residue polyalanine displays a substantial increase in the “beta strand” fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling. PMID:22029338
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Jin, S W; Li, Y P; Xu, L P
2018-07-01
A bi-level fuzzy programming (BFLP) method was developed for energy systems planning (ESP) and carbon dioxide (CO 2 ) mitigation under uncertainty. BFLP could handle fuzzy information and leader-follower problem in decision-making processes. It could also address the tradeoffs among different decision makers in two decision-making levels through prioritizing the most important goal. Then, a BFLP-ESP model was formulated for planning energy system of Beijing, in which the upper-level objective is to minimize CO 2 emission and the lower-level objective is to minimize the system cost. Results provided a range of decision alternatives that corresponded to a tradeoff between system optimality and reliability under uncertainty. Compared to the single-level model with a target to minimize system cost, the amounts of pollutant/CO 2 emissions from BFLP-ESP were reduced since the study system would prefer more clean energies (i.e. natural gas, LPG and electricity) to replace coal fuel. Decision alternatives from BFLP were more beneficial for supporting Beijing to adjust its energy mix and enact its emission-abatement policy. Results also revealed that the low-carbon policy for power plants (e.g., shutting down all coal-fired power plants) could lead to a potentially increment of imported energy for Beijing, which would increase the risk of energy shortage. The findings could help decision makers analyze the interactions between different stakeholders in ESP and provide useful information for policy design under uncertainty. Copyright © 2018 Elsevier Inc. All rights reserved.
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Baldwin, Constance D; Gusic, Maryellen E; Chandran, Latha
2017-08-01
A sizeable literature describes the effectiveness of institution-based faculty development programs in nurturing faculty educators as scholars, but national programs are less common and seldom evaluated. To fill this role, the Educational Scholars Program (ESP) was created within the Academic Pediatric Association (APA) in 2006. It is a national, three-year, cohort-based certification program focused on fostering educational scholarship. This article describes the development and outcomes of an innovative program embedded within the framework of a national professional organization, and offers a model for potential adaptation by similar organizations to enhance their support of educators.After 10 years, 171 scholars have enrolled in the ESP, and 50 faculty have participated. Scholars are assigned a faculty advisor and participate in three full-day sessions at a national meeting; online, interactive learning modules; and a mentored, scholarly project. The program receives support from the APA in four organizational frames: structural, human resource, political, and symbolic. The self-perceived scholarly proficiency of the scholars in Cohort 1 increased significantly over time, and their productivity and collaborations increased during and after the program. Scholars wrote enthusiastically about their experience in yearly and postprogram evaluations. In interviews, eight past APA presidents explained that the ESP strengthened the APA's mission, created new leaders, and provided a new model for other APA programs. Outcomes of the ESP suggest that a longitudinal faculty development program embedded within a national professional organization can create a social enterprise not only within the organization but also within the broader national community of educator-scholars.
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Adsorbents for capturing mercury in coal-fired boiler flue gas.
Yang, Hongqun; Xu, Zhenghe; Fan, Maohong; Bland, Alan E; Judkins, Roddie R
2007-07-19
This paper reviews recent advances in the research and development of sorbents used to capture mercury from coal-fired utility boiler flue gas. Mercury emissions are the source of serious health concerns. Worldwide mercury emissions from human activities are estimated to be 1000 to 6000 t/annum. Mercury emissions from coal-fired power plants are believed to be the largest source of anthropogenic mercury emissions. Mercury emissions from coal-fired utility boilers vary in total amount and speciation, depending on coal types, boiler operating conditions, and configurations of air pollution control devices (APCDs). The APCDs, such as fabric filter (FF) bag house, electrostatic precipitator (ESP), and wet flue gas desulfurization (FGD), can remove some particulate-bound and oxidized forms of mercury. Elemental mercury often escapes from these devices. Activated carbon injection upstream of a particulate control device has been shown to have the best potential to remove both elemental and oxidized mercury from the flue gas. For this paper, NORIT FGD activated carbon was extensively studied for its mercury adsorption behavior. Results from bench-, pilot- and field-scale studies, mercury adsorption by coal chars, and a case of lignite-burned mercury control were reviewed. Studies of brominated carbon, sulfur-impregnated carbon and chloride-impregnated carbon were also reviewed. Carbon substitutes, such as calcium sorbents, petroleum coke, zeolites and fly ash were analyzed for their mercury-adsorption performance. At this time, brominated activated carbon appears to be the best-performing mercury sorbent. A non-injection regenerable sorbent technology is briefly introduced herein, and the issue of mercury leachability is briefly covered. Future research directions are suggested.
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NASA Astrophysics Data System (ADS)
Altun, Ahmet; Swesi, O. A. A.; Alhatab, B. S. S.
2017-01-01
The molecular structures, vibrational spectra (IR and Raman), electronic spectra (UV-Vis and DOS), and NMR spectra (13C and 1H) of p-anisaldehyde, m-anisaldehyde, and o-anisaldehyde have been studied by using the B3LYP density functional and the 6-311++G** basis set. While p-anisaldehyde has been found to contain two stable conformers at room temperature, m-anisaldehyde and o-anisaldehyde contain four stable conformers. In agreement with the calculated ground-state energetics and small transition barriers, the comparison of the experimental and calculated spectra of the anisaldehydes indicates equilibrium between all conformers at room temperature. However, the two conformers of o-anisaldehyde, in which the methoxy group lies out of the ring plane, are too rare at the equilibrium. The equilibrium conditions of the conformers of the anisaldehyde isomers have been shown readily accessible through UV-Vis and 13C NMR spectral studies but requiring very detailed vibrational analyses. The effect of the solvent has been found to red-shift the electronic absorption bands and to make the anisaldehydes more reactive and soft. Molecular electrostatic potential maps of the anisaldehydes show that their oxygen atoms are the sites for nucleophilic reactivity. Compared with the most sophisticated NBO method, ESP charges have been found mostly reliable while Mulliken charges fail badly with the present large 6-311++G** basis set. The present calculations reproduce not only the experimental spectral characteristics of the anisaldehydes but also reveal their several structural features.
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NASA Astrophysics Data System (ADS)
Chau, P.-L.; Dean, P. M.
1994-10-01
Electrostatic interactions have always been considered an important factor governing ligand-receptor interactions. Previous work in this field has established the existence of electrostatic complementarity between the ligand and its receptor site. However, this property has not been treated rigorously, and the description remains largely qualitative. In this work, 34 data sets of high quality were chosen from the Brookhaven Protein Databank. The electrostatic complementarity has been calculated between the surface potentials; complementarity is absent between adjacent or neighbouring atoms of the ligand and the receptor. There is little difference between complementarities on the total ligand surface and the interfacial region. Altering the homogeneous dielectric to distance-dependent dielectrics reduces the complementarity slightly, but does not affect the pattern of complementarity.
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Chau, P L; Dean, P M
1994-10-01
Electrostatic interactions have always been considered an important factor governing ligand-receptor interactions. Previous work in this field has established the existence of electrostatic complementarity between the ligand and its receptor site. However, this property has not been treated rigorously, and the description remains largely qualitative. In this work, 34 data sets of high quality were chosen from the Brookhaven Protein Databank. The electrostatic complementary has been calculated between the surface potentials; complementarity is absent between adjacent or neighbouring atoms of the ligand and the receptor. There is little difference between complementarities on the total ligand surface and the interfacial region. Altering the homogeneous dielectric to distance-dependent dielectrics reduces the complementarity slightly, but does not affect the pattern of complementarity.
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Lee, Hochan; Lee, Gayeon; Jeon, Jonggu; Cho, Minhaeng
2012-01-12
IR probes have been extensively used to monitor local electrostatic and solvation dynamics. Particularly, their vibrational frequencies are highly sensitive to local solvent electric field around an IR probe. Here, we show that the experimentally measured vibrational frequency shifts can be inversely used to determine local electric potential distribution and solute-solvent electrostatic interaction energy. In addition, the upper limits of their fluctuation amplitudes are estimated by using the vibrational bandwidths. Applying this method to fully deuterated N-methylacetamide (NMA) in D(2)O and examining the solvatochromic effects on the amide I' and II' mode frequencies, we found that the solvent electric potential difference between O(═C) and D(-N) atoms of the peptide bond is about 5.4 V, and thus, the approximate solvent electric field produced by surrounding water molecules on the NMA is 172 MV/cm on average if the molecular geometry is taken into account. The solute-solvent electrostatic interaction energy is estimated to be -137 kJ/mol, by considering electric dipole-electric field interaction. Furthermore, their root-mean-square fluctuation amplitudes are as large as 1.6 V, 52 MV/cm, and 41 kJ/mol, respectively. We found that the water electric potential on a peptide bond is spatially nonhomogeneous and that the fluctuation in the electrostatic peptide-water interaction energy is about 10 times larger than the thermal energy at room temperature. This indicates that the peptide-solvent interactions are indeed important for the activation of chemical reactions in aqueous solution.
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Interactions of molecules and the properties of crystals
NASA Astrophysics Data System (ADS)
McConnell, Thomas Daniel Leigh
In this thesis the basic theory of the lattice dynamics of molecular crystals is considered, with particular reference to the specific case of linear molecules. The objective is to carry out a critical investigation of a number of empirical potentials as models for real systems. Suitable coordinates are introduced, in particular vibrational coordinates which are used to describe the translational and rotational modes of the free molecule. The Taylor expansion of the intermolecular potential is introduced and its terms considered, in particular the (first-order) equilibrium conditions for such a system and the (second-order) lattice vibrations. The elastic properties are also considered, in particular with reference to the specific case of rhombohedral crystals. The compressibility and a number of conditions for elastic stability are introduced. The total intermolecular interaction potential is divided into three components using perturbation methods, the electrostatic energy, the repulsion energy and the dispersion energy. A number of models are introduced for these various components. The induction energy is neglected. The electrostatic interaction is represented by atomic multipole and molecular multipole models. The repulsion and dispersion energies are modelled together in a central interaction potential, either the Lennard-Jones atom-atom potential or the anisotropic Berne-Pechukas molecule-molecule potential. In each case, the Taylor expansion coefficients, used to calculate the various molecular properties, are determined. An algorithm is described which provides a relatively simple method for calculating cartesian tensors, which are found in the Taylor expansion coefficients of the multipolar potentials. This proves to be particularly useful from a computational viewpoint, both in terms of programming and calculating efficiency. The model system carbonyl sulphide is introduced and its lattice properties are described. Suitable parameters for potentials used to model the system are discussed and the simplifications to the Taylor expansion coefficients due to crystal symmetry are detailed. Four potential parameters are chosen to be fitted to four lattice properties, representing zero, first and second order Taylor expansion coefficients. The supplementary tests of a given fitted potential are detailed. A number of forms for the electrostatic interaction of carbonyl sulphide are considered, each combined with a standard atom-atom potential. The success of the molecular octupole model is considered and the inability of more complex electrostatic potentials to improve on this simple model is noted. The anisotropic Berne-Pechukas potential, which provides an increased estimate of the compressibility is considered as being an improvement on the various atom-atom potentials. The effect of varying the exponents in the atom-atom (or molecule-molecule) potential, representing a systematic variation of the repulsion and dispersion energy models, is examined and a potential which is able to reproduce all of the given lattice properties for carbonyl sulphide is obtained. The molecular crystal of cyanogen iodide is investigated. Superficially it is similar to the crystal of carbonyl sulphide and the potentials used with success for the latter are applied to cyanogen iodide to determine whether they are equally as effective models for this molecule. These potentials are found to be far less successful, in all cases yielding a number of unrealistic results. Reasons for the failure of the model are considered, in particular the 3 differences between the electrostatic properties of the two molecules are discussed. It is concluded that some of the simplifications which proved satisfactory for carbonyl sulphide are invalid for simple extension to the case of cyanogen iodide. A first estimate of the differences in the electrostatic properties is attempted, calculating the induction energies of the two molecules. The assumption that the induction energy may be neglected is justified for the case of carbonyl sulphide but found to be far less satisfactory for cyanogen iodide. Finally details of ab initio calculations are outlined. The amount of experimental data available for the electrostatic properties of the two molecules under consideration is relatively small and the experimental data which is available is supplemented by values obtained from these calculations.
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USDA-ARS?s Scientific Manuscript database
The aerial electrostatic spraying system patented by the USDA-ARS is a unique aerial application system which inductively charges spray droplets for the purpose of increasing deposition and efficacy. While this system has many potential benefits, no published data exits which describe how changes i...
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USDA-ARS?s Scientific Manuscript database
The aerial electrostatic spraying system patented by the USDA ARS is a unique aerial application system which inductively charges spray particles for the purpose of increasing deposition and efficacy. While this system has many potential benefits, very little is known about how changes in airspeed o...
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Charge regulation at semiconductor-electrolyte interfaces.
Fleharty, Mark E; van Swol, Frank; Petsev, Dimiter N
2015-07-01
The interface between a semiconductor material and an electrolyte solution has interesting and complex electrostatic properties. Its behavior will depend on the density of mobile charge carriers that are present in both phases as well as on the surface chemistry at the interface through local charge regulation. The latter is driven by chemical equilibria involving the immobile surface groups and the potential determining ions in the electrolyte solution. All these lead to an electrostatic potential distribution that propagate such that the electrolyte and the semiconductor are dependent on each other. Hence, any variation in the charge density in one phase will lead to a response in the other. This has significant implications on the physical properties of single semiconductor-electrolyte interfaces and on the electrostatic interactions between semiconductor particles suspended in electrolyte solutions. The present paper expands on our previous publication (Fleharty et al., 2014) and offers new results on the electrostatics of single semiconductor interfaces as well as on the interaction of charged semiconductor colloids suspended in electrolyte solution. Copyright © 2014 Elsevier Inc. All rights reserved.
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Abi-Ghanem, Josephine; Rabin, Clémence; Porrini, Massimiliano; Dausse, Eric; Toulmé, Jean-Jacques; Gabelica, Valérie
2017-10-06
In the RNA realm, non-Watson-Crick base pairs are abundant and can affect both the RNA 3D structure and its function. Here, we investigated the formation of RNA kissing complexes in which the loop-loop interaction is modulated by non-Watson-Crick pairs. Mass spectrometry, surface plasmon resonance, and UV-melting experiments show that the G⋅U wobble base pair favors kissing complex formation only when placed at specific positions. We tried to rationalize this effect by molecular modeling, including molecular mechanics Poisson-Boltzmann surface area (MMPBSA) thermodynamics calculations and PBSA calculations of the electrostatic potential surfaces. Modeling reveals that the G⋅U stabilization is due to a specific electrostatic environment defined by the base pairs of the entire loop-loop region. The loop is not symmetric, and therefore the identity and position of each base pair matters. Predicting and visualizing the electrostatic environment created by a given sequence can help to design specific kissing complexes with high affinity, for potential therapeutic, nanotechnology or analytical applications. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Newton, Haley S.; Niles, Scott D.; Ploessl, James; Richenbacher, Wayne
2007-01-01
Abstract: The development of electrostatic potentials generated during cardiopulmonary bypass (CPB) procedures using polyvinylchloride (PVC) tubing in conjunction with roller pumps has been previously documented. The resulting damage from the electrostatic discharge (ESD) has been reported to affect gas transfer devices, but details of potential damage to electronic components commonly used during extracorporeal circulation have not been similarly described. The purpose of this study was to measure the ability of a triboelectric potential to be generated from a primed, circulating, adult CPB pump before the initiation of CPB. Two identical adult CPB circuits were assembled: one incorporating a roller pump and the second incorporating a centrifugal pump mechanism. Primed pumps were circulated (1–6 LPM), and evidence of generated triboelectric potentials was evaluated using a digital multimeter (Fluke 8062 A). The ESD generated from an adult CPB circuit using a roller head configuration elicited a charge in excess of 600 DC V. An identical circuit constructed with a centrifugal pump mechanism did not produce any measurable charge. Sensitive electrical components in the CPB hardware platform may be damaged by ESD potential spikes of this magnitude. Preventative measures, such as circuit charge dissipation, may reduce the potential for such damage when using PVC tubing. PMID:17486872
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Active space debris charging for contactless electrostatic disposal maneuvers
NASA Astrophysics Data System (ADS)
Schaub, Hanspeter; Sternovsky, Zoltán
2014-01-01
The remote charging of a passive object using an electron beam enables touchless re-orbiting of large space debris from geosynchronous orbit (GEO) using electrostatic forces. The advantage of this method is that it can operate with a separation distance of multiple craft radii, thus reducing the risk of collision. The charging of the tug-debris system to high potentials is achieved by active charge transfer using a directed electron beam. Optimal potential distributions using isolated- and coupled-sphere models are discussed. A simple charging model takes into account the primary electron beam current, ultra-violet radiation induced photoelectron emission, collection of plasma particles, secondary electron emission and the recapture of emitted particles. The results show that through active charging in a GEO space environment high potentials can be both achieved and maintained with about a 75% transfer efficiency. Further, the maximum electrostatic tractor force is shown to be insensitive to beam current levels. This latter later result is important when considering debris with unknown properties.
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Simulations of Coulomb systems with slab geometry using an efficient 3D Ewald summation method
NASA Astrophysics Data System (ADS)
dos Santos, Alexandre P.; Girotto, Matheus; Levin, Yan
2016-04-01
We present a new approach to efficiently simulate electrolytes confined between infinite charged walls using a 3d Ewald summation method. The optimal performance is achieved by separating the electrostatic potential produced by the charged walls from the electrostatic potential of electrolyte. The electric field produced by the 3d periodic images of the walls is constant inside the simulation cell, with the field produced by the transverse images of the charged plates canceling out. The non-neutral confined electrolyte in an external potential can be simulated using 3d Ewald summation with a suitable renormalization of the electrostatic energy, to remove a divergence, and a correction that accounts for the conditional convergence of the resulting lattice sum. The new algorithm is at least an order of magnitude more rapid than the usual simulation methods for the slab geometry and can be further sped up by adopting a particle-particle particle-mesh approach.
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Sarkar, Subhra; Witham, Shawn; Zhang, Jie; Zhenirovskyy, Maxim; Rocchia, Walter; Alexov, Emil
2011-01-01
Here we report a web server, the DelPhi web server, which utilizes DelPhi program to calculate electrostatic energies and the corresponding electrostatic potential and ionic distributions, and dielectric map. The server provides extra services to fix structural defects, as missing atoms in the structural file and allows for generation of missing hydrogen atoms. The hydrogen placement and the corresponding DelPhi calculations can be done with user selected force field parameters being either Charmm22, Amber98 or OPLS. Upon completion of the calculations, the user is given option to download fixed and protonated structural file, together with the parameter and Delphi output files for further analysis. Utilizing Jmol viewer, the user can see the corresponding structural file, to manipulate it and to change the presentation. In addition, if the potential map is requested to be calculated, the potential can be mapped onto the molecule surface. The DelPhi web server is available from http://compbio.clemson.edu/delphi_webserver. PMID:24683424
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A Paradigm for EST Materials Preparation.
ERIC Educational Resources Information Center
Carreon, Edwina S.; Balarbar, Corazon V.
In many countries, suitable English for special purposes (ESP) textbooks and materials are difficult to find. ESP teachers and program coordinators often must develop their own materials, but preparing such materials requires training. One model that has served as a guide to numerous ESP materials projects is the Hutchinson and Waters' model. This…
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EFL Teachers' Perception of University Students' Motivation and ESP Learning Achievement
ERIC Educational Resources Information Center
Dja'far, Veri Hardinansyah; Cahyono, Bambang Yudi; Bashtomi, Yazid
2016-01-01
This research aimed at examining Indonesian EFL Teachers' perception of students' motivation and English for Specific Purposes (ESP) learning achievement. It also explored the strategies applied by teachers based on their perception of students' motivation and ESP learning achievement. This research involved 204 students who took English for…
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NASA Astrophysics Data System (ADS)
Liwo, Adam; Tempczyk, Anna; Grzonka, Zbigniew
1989-09-01
Continuing our theoretical studies of the oxytocin and vasopressin analogues, we have analysed the molecular electrostatic potential (MEP) and the norm of the molecular electrostatic field (MEF) of [1- β-mercaptopropionic acid]-arginine-vasopressin ([Mpa1]-AVP), [1-( β-mercapto- β,β-cyclopentamethylene)propionic acid]-arginine-vasopressin ([Cpp']-AVP), and [1-thiosalicylic acid]-arginine-vasopressin ([Ths']-AVP) whose low-energy conformations were calculated in our previous work. These compounds are known from experiment to exhibit different biological activity. The scalar fields mentioned determine the energy of interaction with either charged (MEP) or polar (MEF) species, the energy being in the second case either optimal or Boltzmann-averaged over all the possible orientations of the dipole moment versus the electrostatic field. The electrostatic interactions slowly vanish with distance and can therefore be considered to be the factor determining the molecular shape at greater distances, which can help in both predicting the interactions with the receptor at the stage of remote recognition and in finding the preferred directions of solvation by a polar solvent. In the analysis of the fields three techniques have been used: (i) the construction of maps in certain planes; (ii) the construction of maps on spheres centered in the charge center of the molecule under study and of poles chosen according to the main axes of the quadrupole moment; and (iii) the construction of surfaces corresponding to a given value of potential. The results obtained show that the shapes of both MEP and MEF are similar in the case of [Mpa1]-AVP and [Cpp1-AVP (biologically active), while some differences emerge when comparing these compounds with [Ths1]-AVP (inactive). It has also been found that both MEP and MEF depend even more strongly on conformation.
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NASA Astrophysics Data System (ADS)
Sagui, Celeste
2006-03-01
An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.
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NASA Astrophysics Data System (ADS)
Marquardt, Oliver; Krause, Thilo; Kaganer, Vladimir; Martín-Sánchez, Javier; Hanke, Michael; Brandt, Oliver
2017-05-01
We present a systematic theoretical study of the influence of elastic strain relaxation on the built-in electrostatic potentials and the electronic properties of axial {{In}}x{{Ga}}1-x{{N}}/{GaN} nanowire (NW) heterostructures. Our simulations reveal that for a sufficiently large ratio between the thickness of the {{In}}x{{Ga}}1-x{{N}} disk and the diameter of the NW, the elastic relaxation leads to a significant reduction of the built-in electrostatic potential in comparison to a planar system of similar layer thickness and In content. In this case, the ground state transition energies approach constant values with increasing thickness of the disk and only depend on the In content, a behavior usually associated to that of a quantum well free of built-in electrostatic potentials. We show that the structures under consideration are by no means field-free, and the built-in potentials continue to play an important role even for ultrathin NWs. In particular, strain and the resulting polarization potentials induce complex confinement features of electrons and holes, which depend on the In content, shape, and dimensions of the heterostructure.
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Probing size-dependent electrokinetics of hematite aggregates
DOE Office of Scientific and Technical Information (OSTI.GOV)
Kedra-Królik, Karolina; Rosso, Kevin M.; Zarzycki, Piotr
Aqueous particle suspensions of many kinds are stabilized by the electrostatic potential developed at their surfaces from reaction with water and ions. An important and less well understood aspect of this stabilization is the dependence of the electrostatic surface potential on particle size. Surface electrostatics are typically probed by measuring particle electrophoretic mobilities and quantified in the electrokinetic potential (f), using commercially available Zeta Potential Analyzers (ZPA). Even though ZPAs provide frequency-spectra (histograms) of electrophoretic mobility and hydrodynamic diameter, typically only the maximal-intensity values are reported, despite the information in the remainder of the spectra. Here we propose a mappingmore » procedure that inter-correlates these histograms to extract additional insight, in this case to probe particle size-dependent electrokinetics. Our method is illustrated for a suspension of prototypical iron (III) oxide (hematite, a-Fe2O3). We found that the electrophoretic mobility and f-potential are a linear function of the aggregate size. By analyzing the distribution of surface site types as a function of aggregate size we show that site coordination increases with increasing aggregate diameter. This observation explains why the acidity of the iron oxide particles decreases with increasing particle size.« less
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Multilevel Summation of Electrostatic Potentials Using Graphics Processing Units*
Hardy, David J.; Stone, John E.; Schulten, Klaus
2009-01-01
Physical and engineering practicalities involved in microprocessor design have resulted in flat performance growth for traditional single-core microprocessors. The urgent need for continuing increases in the performance of scientific applications requires the use of many-core processors and accelerators such as graphics processing units (GPUs). This paper discusses GPU acceleration of the multilevel summation method for computing electrostatic potentials and forces for a system of charged atoms, which is a problem of paramount importance in biomolecular modeling applications. We present and test a new GPU algorithm for the long-range part of the potentials that computes a cutoff pair potential between lattice points, essentially convolving a fixed 3-D lattice of “weights” over all sub-cubes of a much larger lattice. The implementation exploits the different memory subsystems provided on the GPU to stream optimally sized data sets through the multiprocessors. We demonstrate for the full multilevel summation calculation speedups of up to 26 using a single GPU and 46 using multiple GPUs, enabling the computation of a high-resolution map of the electrostatic potential for a system of 1.5 million atoms in under 12 seconds. PMID:20161132
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NASA Technical Reports Server (NTRS)
Ellison, Donald C.; Jones, Frank C.
1988-01-01
The electron heating required if protons scatter elastically in a parallel, collisionless shock is calculated. Near-elastic proton scattering off large amplitude background magnetic field fluctuations might be expected if the waves responsible for the shock dissipation are generated by the fire hose instability. The effects of an electrostatic potential jump in the shock layer are included by assuming that the energy lost by protons in traversing the potential jump is converted into electron thermal pressure. It is found that the electron temperature increase is a strong function of the potential jump. Comparison is made to the parallel shock plasma simulation of Quest (1987).
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Correcting PSP electron measurements for the effects of spacecraft electrostatic and magnetic fields
NASA Astrophysics Data System (ADS)
McGinnis, D.; Halekas, J. S.; Larson, D. E.; Whittlesey, P. L.; Kasper, J. C.
2017-12-01
The near-Sun environment which the Parker Solar Probe will investigate presents a unique challenge for the measurement of thermal and suprathermal electrons. Over one orbital period, the ionizing photon flux and charged particle densities vary to such an extent that the spacecraft could charge to electrostatic potentials ranging from a few volts to tens of volts or more, and it may even develop negative electrostatic potentials near closest approach. In addition, significant permanent magnetic fields from spacecraft components will perturb thermal electron trajectories. Given these effects, electron distribution function (EDF) measurements made by the SWEAP/SPAN electron sensors will be significantly affected. It is thus important to try to understand the extent and nature of such effects, and to remediate them as much as possible. To this end, we have incorporated magnetic fields and a model electrostatic potential field into particle tracing simulations to predict particle trajectories through the near spacecraft environment. These simulations allow us to estimate how the solid angle elements measured by SPAN deflect and stretch in the presence of these fields and therefore how and to what extent EDF measurements will be distorted. In this work, we demonstrate how this technique can be used to produce a `dewarping' correction factor. Further, we show that this factor can correct synthetic datasets simulating the warped EDFs that the SPAN instruments are likely to measure over a wide range of spacecraft potentials and plasma Debye lengths.
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Electrostatic and hydrodynamics effects in a sedimented magnetorheological suspension.
Domínguez-García, P; Pastor, J M; Melle, Sonia; Rubio, Miguel A
2009-08-01
We present experimental results on the equilibrium microstructure of a sedimented magnetorheological suspension, namely, an aqueous suspension of micron-sized superparamagnetic particles. We develop a study of the electrical interactions on the suspension by processing video-microscopy images of the sedimented particles. We calculate the pair distribution function, g(r), which yields the electrostatic pair potential u(r), showing an anomalous attractive interaction for distances on the order of twice the particle diameter, with characteristic parameters whose values show a dependence with the two-dimensional concentration of particles. The repulsive body of the potential is adjusted to a DLVO expression in order to calculate the Debye screening length and the effective surface charge density. Influence of confinement and variations on the Boltzmann sedimentation profile because of the electrostatic interactions appear to be essential for the interpretation of experimental results.
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Pu, Weidan; Li, Li; Zhang, Huiran; Ouyang, Xuan; Liu, Haihong; Zhao, Jingping; Li, Lingjiang; Xue, Zhimin; Xu, Ke; Tang, Haibo; Shan, Baoci; Liu, Zhening; Wang, Fei
2012-10-01
A salience network (SN), mainly composed of the anterior insula (AI) and anterior cingulate cortex (ACC), has been suggested to play an important role in salience attribution which has been proposed as central to the pathology of paranoid schizophrenia. The role of this SN in the pathophysiology of paranoid schizophrenia, however, still remains unclear. In the present study, voxel-based morphometry and resting-state functional connectivity analyses were combined to identify morphological and functional abnormalities in the proposed SN in the early-stage of paranoid schizophrenia (ESPS). Voxel-based morphometry and resting-state functional connectivity analyses were applied to 90 ESPS patients and 90 age- and sex-matched healthy controls (HC). Correlation analyses were performed to examine the relationships between various clinical variables and both gray matter morphology and functional connectivity within the SN in ESPS. Compared to the HC group, the ESPS group showed significantly reduced gray matter volume (GMV) in both bilateral AI and ACC. Moreover, significantly reduced functional connectivity within the SN sub-networks was identified in the ESPS group. These convergent morphological and functional deficits in SN were significantly associated with hallucinations. Additionally, illness duration correlated with reduced GMV in the left AI in ESPS. In conclusion, these findings provide convergent evidence for the morphological and functional abnormalities of the SN in ESPS. Moreover, the association of illness duration with the reduced GMV in the left AI suggests that the SN and the AI, in particular, may manifest progressive morphological changes that are especially important in the emergence of ESPS. Copyright © 2012 Elsevier B.V. All rights reserved.
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APBSmem: A Graphical Interface for Electrostatic Calculations at the Membrane
Callenberg, Keith M.; Choudhary, Om P.; de Forest, Gabriel L.; Gohara, David W.; Baker, Nathan A.; Grabe, Michael
2010-01-01
Electrostatic forces are one of the primary determinants of molecular interactions. They help guide the folding of proteins, increase the binding of one protein to another and facilitate protein-DNA and protein-ligand binding. A popular method for computing the electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation, and there are several easy-to-use software packages available that solve the PB equation for soluble proteins. Here we present a freely available program, called APBSmem, for carrying out these calculations in the presence of a membrane. The Adaptive Poisson-Boltzmann Solver (APBS) is used as a back-end for solving the PB equation, and a Java-based graphical user interface (GUI) coordinates a set of routines that introduce the influence of the membrane, determine its placement relative to the protein, and set the membrane potential. The software Jmol is embedded in the GUI to visualize the protein inserted in the membrane before the calculation and the electrostatic potential after completing the computation. We expect that the ease with which the GUI allows one to carry out these calculations will make this software a useful resource for experimenters and computational researchers alike. Three examples of membrane protein electrostatic calculations are carried out to illustrate how to use APBSmem and to highlight the different quantities of interest that can be calculated. PMID:20949122
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APBSmem: a graphical interface for electrostatic calculations at the membrane.
Callenberg, Keith M; Choudhary, Om P; de Forest, Gabriel L; Gohara, David W; Baker, Nathan A; Grabe, Michael
2010-09-29
Electrostatic forces are one of the primary determinants of molecular interactions. They help guide the folding of proteins, increase the binding of one protein to another and facilitate protein-DNA and protein-ligand binding. A popular method for computing the electrostatic properties of biological systems is to numerically solve the Poisson-Boltzmann (PB) equation, and there are several easy-to-use software packages available that solve the PB equation for soluble proteins. Here we present a freely available program, called APBSmem, for carrying out these calculations in the presence of a membrane. The Adaptive Poisson-Boltzmann Solver (APBS) is used as a back-end for solving the PB equation, and a Java-based graphical user interface (GUI) coordinates a set of routines that introduce the influence of the membrane, determine its placement relative to the protein, and set the membrane potential. The software Jmol is embedded in the GUI to visualize the protein inserted in the membrane before the calculation and the electrostatic potential after completing the computation. We expect that the ease with which the GUI allows one to carry out these calculations will make this software a useful resource for experimenters and computational researchers alike. Three examples of membrane protein electrostatic calculations are carried out to illustrate how to use APBSmem and to highlight the different quantities of interest that can be calculated.
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Role of non-native electrostatic interactions in the coupled folding and binding of PUMA with Mcl-1
Chu, Wen-Ting; Clarke, Jane; Shammas, Sarah L.; Wang, Jin
2017-01-01
PUMA, which belongs to the BH3-only protein family, is an intrinsically disordered protein (IDP). It binds to its cellular partner Mcl-1 through its BH3 motif, which folds upon binding into an α helix. We have applied a structure-based coarse-grained model, with an explicit Debye—Hückel charge model, to probe the importance of electrostatic interactions both in the early and the later stages of this model coupled folding and binding process. This model was carefully calibrated with the experimental data on helical content and affinity, and shown to be consistent with previously published experimental data on binding rate changes with respect to ionic strength. We find that intramolecular electrostatic interactions influence the unbound states of PUMA only marginally. Our results further suggest that intermolecular electrostatic interactions, and in particular non-native electrostatic interactions, are involved in formation of the initial encounter complex. We are able to reveal the binding mechanism in more detail than is possible using experimental data alone however, and in particular we uncover the role of non-native electrostatic interactions. We highlight the potential importance of such electrostatic interactions for describing the binding reactions of IDPs. Such approaches could be used to provide predictions for the results of mutational studies. PMID:28369057
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Reality-Based Decision Cases in ESP Teacher Education: Windows on Practice.
ERIC Educational Resources Information Center
Jackson, Jane
1998-01-01
A rationale and framework for the use of case studies in English for Specific Purposes (ESP) teacher education. It explores why and how reality-based cases can revitalize teacher education programs that are specifically designed to prepare teachers for the problems they could encounter as ESP practitioners. (Author/JL)
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Introduction to New Developments in ESP Teaching and Learning Research
ERIC Educational Resources Information Center
Whyte, Shona; Sarré, Cédric
2017-01-01
In introducing the studies in this collective volume on research in teaching and learning English for Specific Purposes (ESP), we begin by considering the current context of language education in European universities, then examine key terms and concepts in our own vision of ESP didactics, before previewing the chapters selected for inclusion in…
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The Impact of Mobile Learning on ESP Learners' Performance
ERIC Educational Resources Information Center
Alkhezzi, Fahad; Al-Dousari, Wadha
2016-01-01
This study explores the impact of using mobile phone applications, namely Telegram Messenger, on teaching and learning English in an ESP context. The main objective is to test whether using mobile phone applications have an impact on ESP learners' performance by mainly investigating the influence such teaching technique can have on learning…
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Textbook Evaluation for the Students of Speech Therapy
ERIC Educational Resources Information Center
Jamshidi, Tahereh; Soori, Afshin
2013-01-01
This study aimed to evaluate an ESP textbook in terms of McDonough and Shaw (2003) based on external and internal evaluation. The ESP textbook was "Special English for Computer Sciences" (2010) by Hojjat Baghban. This study also discussed the external evaluation and a detailed evaluation of a chapter of the ESP textbook. This ESP…
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ESP v2.0: Improved method for projecting U.S. GHG and air pollution emissions through 2055
This product includes both a presentation and an extended abstract. We describe the Emission Scenario Projection (ESP) method, version 2.0. ESP is used to develop multi-decadal projections of U.S. greenhouse gas (GHG) and criteria pollutant emissions. The resulting future-year em...
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Developing and Integrating Courseware for Oral Presentations into ESP Learning Contexts
ERIC Educational Resources Information Center
Tsai, Shu-Chiao
2010-01-01
This study reports on the development of ESP (English for Specific Purposes) multimedia courseware on oral presentations, and its integration into self-study learning and elective courses for students with different English proficiencies, as one solution to problems in ESP courses in Taiwan. The courseware design is based on Mayer's multimedia…
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The ESP Instruction: A Study Based on the Pattern of Autonomous Inquiry
ERIC Educational Resources Information Center
Zhang, Jianfeng
2013-01-01
Autonomous inquiry learning is a kind of learning model, which relies mainly on learners and emphasizes that learners should inquire knowledge actively; moreover, ESP, which emphasizes the combination of language learning and specific purposes learning, is a goal-oriented and well targeted instruction system. Therefore, ESP and autonomous inquiry…
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ERIC Educational Resources Information Center
Tarnopolsky, Oleg
2015-01-01
The article discusses the implementation of the "constructivist approach" in ESP teaching to university students. This approach creates opportunities for students to "construct" their own target language communication skills meant for use in their professional intercourse. The way of achieving such an effect can be seen in…
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New Developments in ESP Teaching and Learning Research
ERIC Educational Resources Information Center
Sarré, Cédric, Ed.; Whyte, Shona, Ed.
2017-01-01
This volume intends to address key issues related to research in English for Specific Purposes (ESP) teaching and learning by bringing together current research at the intersection of the theoretical and practical dimensions of ESP. Readers will discover a treasury of information they will find useful to their own understanding of research into…
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Identification and Validation of ESP Teacher Competencies: A Research Design
ERIC Educational Resources Information Center
Venkatraman, G.; Prema, P.
2013-01-01
The paper presents the research design used for identifying and validating a set of competencies required of ESP (English for Specific Purposes) teachers. The identification of the competencies and the three-stage validation process are also discussed. The observation of classes of ESP teachers for field-testing the validated competencies and…
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1990-01-01
Voltage-sensing dyes were used to examine the electrical behavior of the T-system under passive recording conditions similar to those commonly used to detect charge movement. These conditions are designed to eliminate all ionic currents and render the T-system potential linear with respect to the command potential applied at the surface membrane. However, we found an unexpected nonlinearity in the relationship between the dye signal from the T-system and the applied clamp potential. An additional voltage- and time-dependent optical signal appears over the same depolarizing range of potentials where change movement and mechanical activation occur. This nonlinearity is not associated with unblocked ionic currents and cannot be attributed to lack of voltage clamp control of the T-system, which appears to be good under these conditions. We propose that a local electrostatic potential change occurs in the T-system upon depolarization. An electrostatic potential would not be expected to extend beyond molecular distances of the membrane and therefore would be sensed by a charged dye in the membrane but not by the voltage clamp, which responds solely to the potential of the bulk solution. Results obtained with different dyes suggest that the location of the phenomena giving rise to the extra absorbance change is either intramembrane or at the inner surface of the T-system membrane. PMID:2299329
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Patel, Sajan; Petty, Clayton W.; Krafcik, Karen Lee
Electrostatic modes of atomic force microscopy have shown to be non-destructive and relatively simple methods for imaging conductors embedded in insulating polymers. Here we use electrostatic force microscopy to image the dispersion of carbon nanotubes in a latex-based conductive composite, which brings forth features not observed in previously studied systems employing linear polymer films. A fixed-potential model of the probe-nanotube electrostatics is presented which in principle gives access to the conductive nanoparticle's depth and radius, and the polymer film dielectric constant. Comparing this model to the data results in nanotube depths that appear to be slightly above the film–air interface.more » Furthermore, this result suggests that water-mediated charge build-up at the film–air interface may be the source of electrostatic phase contrast in ambient conditions.« less
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Norwegian Sheep Are an Important Reservoir for Human-Pathogenic Escherichia coli O26:H11
Sekse, Camilla; Lindstedt, Bjørn-Arne; Sunde, Marianne; Løbersli, Inger; Urdahl, Anne Margrete; Kapperud, Georg
2012-01-01
A previous national survey of Escherichia coli in Norwegian sheep detected eae-positive (eae+) E. coli O26:H11 isolates in 16.3% (80/491) of the flocks. The purpose of the present study was to evaluate the human-pathogenic potential of these ovine isolates by comparing them with E. coli O26 isolates from humans infected in Norway. All human E. coli O26 isolates studied carried the eae gene and shared flagellar type H11. Two-thirds of the sheep flocks and 95.1% of the patients harbored isolates containing arcA allele type 2 and espK and were classified as enterohemorrhagic E. coli (EHEC) (stx positive) or EHEC-like (stx negative). These isolates were further divided into group A (EspK2 positive), associated with stx2-EDL933 and stcEO103, and group B (EspK1 positive), associated with stx1a. Although the stx genes were more frequently present in isolates from patients (46.3%) than in those from sheep flocks (5%), more than half of the ovine isolates in the EHEC/EHEC-like group had multiple-locus variable number of tandem repeat analysis (MLVA) profiles that were identical to those seen in stx-positive human O26:H11 isolates. This indicates that EHEC-like ovine isolates may be able to acquire stx-carrying bacteriophages and thereby have the possibility to cause serious illness in humans. The remaining one-third of the sheep flocks and two of the patients had isolates fulfilling the criteria for atypical enteropathogenic E. coli (aEPEC): arcA allele type 1 and espK negative (group C). The majority of these ovine isolates showed MLVA profiles not previously seen in E. coli O26:H11 isolates from humans. However, according to their virulence gene profile, the aEPEC ovine isolates should be considered potentially pathogenic for humans. In conclusion, sheep are an important reservoir of human-pathogenic E. coli O26:H11 isolates in Norway. PMID:22492457
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σ-holes and π-holes: Similarities and differences.
Politzer, Peter; Murray, Jane S
2018-04-05
σ-Holes and π-holes are regions of molecules with electronic densities lower than their surroundings. There are often positive electrostatic potentials associated with them. Through these potentials, the molecule can interact attractively with negative sites, such as lone pairs, π electrons, and anions. Such noncovalent interactions, "σ-hole bonding" and "π-hole bonding," are increasingly recognized as being important in a number of different areas. In this article, we discuss and compare the natures and characteristics of σ-holes and π-holes, and factors that influence the strengths and locations of the resulting electrostatic potentials. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
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Observation of Oscillatory Radial Electric Field Relaxation in a Helical Plasma.
Alonso, J A; Sánchez, E; Calvo, I; Velasco, J L; McCarthy, K J; Chmyga, A; Eliseev, L G; Estrada, T; Kleiber, R; Krupnik, L I; Melnikov, A V; Monreal, P; Parra, F I; Perfilov, S; Zhezhera, A I
2017-05-05
Measurements of the relaxation of a zonal electrostatic potential perturbation in a nonaxisymmetric magnetically confined plasma are presented. A sudden perturbation of the plasma equilibrium is induced by the injection of a cryogenic hydrogen pellet in the TJ-II stellarator, which is observed to be followed by a damped oscillation in the electrostatic potential. The waveform of the relaxation is consistent with theoretical calculations of zonal potential relaxation in a nonaxisymmetric magnetic geometry. The turbulent transport properties of a magnetic confinement configuration are expected to depend on the features of the collisionless damping of zonal flows, of which the present Letter is the first direct observation.
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Triggianese, Paola; Conigliaro, Paola; Chimenti, Maria Sole; Biancone, Livia; Monteleone, Giovanni; Perricone, Roberto; Monteleone, Ivan
2016-01-01
Both the innate and the adaptive immune responses contribute to the onset of chronic inflammation in spondyloarthritis (SpA). The association between SpA and inflammatory bowel disease (IBD, enteropathic SpA-ESpA) has been largely established and suggests a shared pathophysiology. There is evidence that innate lymphoid cells (ILC) are involved in the pathogenesis of both SpA and IBD while no evidence has been reported to date on ESpA. We aimed to analyse for the first time the frequency and cytokine expression of ILC in peripheral blood from ESpA patients compared with both IBD and healthy subjects. Correlations between immunophenotyping and disease activity were also explored. ESpA patients (n=20) were prospectively enrolled. Healthy controls (HC, n=10) and IBD patients (n=10) served as control groups. Peripheral blood Interferon (IFN)-γ and interleukin (IL)-17 expressing T and non-T cells as well as ILC subsets (ILC-1: IFN- γ +; ILC-3: IL-17+; natural killer-NK) were characterised by flowcytometry. Correlations between IL-17+ cells and SpA disease activity were analysed. ESpA patients showed higher levels of ROR-γ expressing non T-cells with the respect to the controls. IL-17 producing non-T cells were higher than the HC and positively correlated with IFN-γ expressing cells levels as well as with SpA disease activity. ESpA showed higher levels of ILC-1 and ILC-3 than both IBD and HC. IFN-γ expressing NK cells were higher in ESpA than HC. Our preliminary findings indicate that peripheral blood of ESpA patients is enriched for IL-17 expressing ILC which distinguishes the blood compartment from both IBD and HC. The increased IL-17 production by ILC indicates a novel role for ILC in ESpA.
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Electrostatic formation of liquid marbles and agglomerates
NASA Astrophysics Data System (ADS)
Liyanaarachchi, K. R.; Ireland, P. M.; Webber, G. B.; Galvin, K. P.
2013-07-01
We report observations of a sudden, explosive release of electrostatically charged 100 μm glass beads from a particle bed. These cross an air gap of several millimeters, are engulfed by an approaching pendant water drop, and form a metastable spherical agglomerate on the bed surface. The stability transition of the particle bed is explained by promotion of internal friction by in-plane electrostatic stresses. The novel agglomerates formed this way resemble the "liquid marbles" formed by coating a drop with hydrophobic particles. Complex multi-layered agglomerates may also be produced by this method, with potential industrial, pharmaceutical, environmental, and biological applications.
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Forecasting European Droughts using the North American Multi-Model Ensemble (NMME)
NASA Astrophysics Data System (ADS)
Thober, Stephan; Kumar, Rohini; Samaniego, Luis; Sheffield, Justin; Schäfer, David; Mai, Juliane
2015-04-01
Soil moisture droughts have the potential to diminish crop yields causing economic damage or even threatening the livelihood of societies. State-of-the-art drought forecasting systems incorporate seasonal meteorological forecasts to estimate future drought conditions. Meteorological forecasting skill (in particular that of precipitation), however, is limited to a few weeks because of the chaotic behaviour of the atmosphere. One of the most important challenges in drought forecasting is to understand how the uncertainty in the atmospheric forcings (e.g., precipitation and temperature) is further propagated into hydrologic variables such as soil moisture. The North American Multi-Model Ensemble (NMME) provides the latest collection of a multi-institutional seasonal forecasting ensemble for precipitation and temperature. In this study, we analyse the skill of NMME forecasts for predicting European drought events. The monthly NMME forecasts are downscaled to daily values to force the mesoscale hydrological model (mHM). The mHM soil moisture forecasts obtained with the forcings of the dynamical models are then compared against those obtained with the Ensemble Streamflow Prediction (ESP) approach. ESP recombines historical meteorological forcings to create a new ensemble forecast. Both forecasts are compared against reference soil moisture conditions obtained using observation based meteorological forcings. The study is conducted for the period from 1982 to 2009 and covers a large part of the Pan-European domain (10°W to 40°E and 35°N to 55°N). Results indicate that NMME forecasts are better at predicting the reference soil moisture variability as compared to ESP. For example, NMME explains 50% of the variability in contrast to only 31% by ESP at a six-month lead time. The Equitable Threat Skill Score (ETS), which combines the hit and false alarm rates, is analysed for drought events using a 0.2 threshold of a soil moisture percentile index. On average, the NMME based ensemble forecasts have consistently higher skill than the ESP based ones (ETS of 13% as compared to 5% at a six-month lead time). Additionally, the ETS ensemble spread of NMME forecasts is considerably narrower than that of ESP; the lower boundary of the NMME ensemble spread coincides most of the time with the ensemble median of ESP. Among the NMME models, NCEP-CFSv2 outperforms the other models in terms of ETS most of the time. Removing the three worst performing models does not deteriorate the ensemble performance (neither in skill nor in spread), but would substantially reduce the computational resources required in an operational forecasting system. For major European drought events (e.g., 1990, 1992, 2003, and 2007), NMME forecasts tend to underestimate area under drought and drought magnitude during times of drought development. During drought recovery, this underestimation is weaker for area under drought or even reversed into an overestimation for drought magnitude. This indicates that the NMME models are too wet during drought development and too dry during drought recovery. In summary, soil moisture drought forecasts by NMME are more skillful than those of an ESP based approach. However, they still show systematic biases in reproducing the observed drought dynamics during drought development and recovery.
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Electrostatic contribution to the persistence length of a semiflexible dipolar chain.
Podgornik, Rudi
2004-09-01
We investigate the electrostatic contribution to the persistence length of a semiflexible polymer chain whose segments interact via a screened Debye-Hückel dipolar interaction potential. We derive the expressions for the renormalized persistence length on the level of a 1/D-expansion method already successfully used in other contexts of polyelectrolye physics. We investigate different limiting forms of the renormalized persistence length of the dipolar chain and show that, in, general, it depends less strongly on the screening length than in the context of a monopolar chain. We show that for a dipolar chain the electrostatic persistence length in the same regime of the parameter phase space as the original Odijk-Skolnick-Fixman (OSF) form for a monopolar chain depends logarithmically on the screening length rather than quadratically. This can be understood solely on the basis of a swifter decay of the dipolar interactions with separation compared to the monopolar electrostatic interactions. We comment also on the general contribution of higher multipoles to the electrostatic renormalization of the bending rigidity.
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NASA Astrophysics Data System (ADS)
Yunxiao, CAO; Zhiqiang, WANG; Jinjun, WANG; Guofeng, LI
2018-05-01
Electrostatic separation has been extensively used in mineral processing, and has the potential to separate gangue minerals from raw talcum ore. As for electrostatic separation, the particle charging status is one of important influence factors. To describe the talcum particle charging status in a parallel plate electrostatic separator accurately, this paper proposes a modern images processing method. Based on the actual trajectories obtained from sequence images of particle movement and the analysis of physical forces applied on a charged particle, a numerical model is built, which could calculate the charge-to-mass ratios represented as the charging status of particle and simulate the particle trajectories. The simulated trajectories agree well with the experimental results obtained by images processing. In addition, chemical composition analysis is employed to reveal the relationship between ferrum gangue mineral content and charge-to-mass ratios. Research results show that the proposed method is effective for describing the particle charging status in electrostatic separation.
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NASA Technical Reports Server (NTRS)
1971-01-01
An investigation into the electrostatic phenomena associated with the manufacturing and handling of explosives is discussed. The testing includes measurement of the severity of the primary charge generation mechanism, triboelectric effects between dissimilar surfaces; refinement of equivalent circuits of the XM15/XM165 and E8 fuse trains; evaluation of the electrostatic spark discharge characteristics predicted by an equivalent circuit analysis; and determination of the spark ignition sensitivity of materials, components, junctions, and subassemblies which compose the XM15/XM165 and E8 units. Special studies were also performed. These special tests included ignition sensitivity of the complete XM15 fuse train when subjected to discharges through its entire length, measurement of electrostatic potentials which occur during the E8 foaming operation during fabrication, and investigation of the inadvertent functioning of an XM15 cluster during manufacturing. The test results are discussed and related to the effectiveness of suggested modification to reduce the electrostatic ignition sensitivity.
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Variable stiffness sandwich panels using electrostatic interlocking core
NASA Astrophysics Data System (ADS)
Heath, Callum J. C.; Bond, Ian P.; Potter, Kevin D.
2016-04-01
Structural topology has a large impact on the flexural stiffness of a beam structure. Reversible attachment between discrete substructures allows for control of shear stress transfer between structural elements, thus stiffness modulation. Electrostatic adhesion has shown promise for providing a reversible latching mechanism for controllable internal connectivity. Building on previous research, a thin film copper polyimide laminate has been used to incorporate high voltage electrodes to Fibre Reinforced Polymer (FRP) sandwich structures. The level of electrostatic holding force across the electrode interface is key to the achievable level of stiffness modulation. The use of non-flat interlocking core structures can allow for a significant increase in electrode contact area for a given core geometry, thus a greater electrostatic holding force. Interlocking core geometries based on cosine waves can be Computer Numerical Control (CNC) machined from Rohacell IGF 110 Foam core. These Interlocking Core structures could allow for enhanced variable stiffness functionality compared to basic planar electrodes. This novel concept could open up potential new applications for electrostatically induced variable stiffness structures.
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Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials
Liu, Xiaojie; Wang, Cai-Zhuang
2017-08-07
Using first-principles calculations here, we show that Mn and Cr layers under graphene exhibit almost zero magnetic moment due to anti-ferromagnetic order, while ferromagnetic coupling in Fe, Co, and Ni leads to large magnetic moment. The transition metal partially supported graphene, with a mixture of supported and pristine areas, exhibits an oscillatory electrostatic potential, thus alternating the electric field across the supported and pristine areas. Such an effect can be utilized to control mass transport and nanostructure self-organization on graphene at the atomic level.
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Transition metal partially supported graphene: Magnetism and oscillatory electrostatic potentials
DOE Office of Scientific and Technical Information (OSTI.GOV)
Liu, Xiaojie; Wang, Cai-Zhuang
Using first-principles calculations here, we show that Mn and Cr layers under graphene exhibit almost zero magnetic moment due to anti-ferromagnetic order, while ferromagnetic coupling in Fe, Co, and Ni leads to large magnetic moment. The transition metal partially supported graphene, with a mixture of supported and pristine areas, exhibits an oscillatory electrostatic potential, thus alternating the electric field across the supported and pristine areas. Such an effect can be utilized to control mass transport and nanostructure self-organization on graphene at the atomic level.
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Space station payload operations scheduling with ESP2
NASA Technical Reports Server (NTRS)
Stacy, Kenneth L.; Jaap, John P.
1988-01-01
The Mission Analysis Division of the Systems Analysis and Integration Laboratory at the Marshall Space Flight Center is developing a system of programs to handle all aspects of scheduling payload operations for Space Station. The Expert Scheduling Program (ESP2) is the heart of this system. The task of payload operations scheduling can be simply stated as positioning the payload activities in a mission so that they collect their desired data without interfering with other activities or violating mission constraints. ESP2 is an advanced version of the Experiment Scheduling Program (ESP) which was developed by the Mission Integration Branch beginning in 1979 to schedule Spacelab payload activities. The automatic scheduler in ESP2 is an expert system that embodies the rules that expert planners would use to schedule payload operations by hand. This scheduler uses depth-first searching, backtracking, and forward chaining techniques to place an activity so that constraints (such as crew, resources, and orbit opportunities) are not violated. It has an explanation facility to show why an activity was or was not scheduled at a certain time. The ESP2 user can also place the activities in the schedule manually. The program offers graphical assistance to the user and will advise when constraints are being violated. ESP2 also has an option to identify conflict introduced into an existing schedule by changes to payload requirements, mission constraints, and orbit opportunities.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Ekiert, Damian C.; Cox, Jeffery S.
Nearly 10% of the coding capacity of the Mycobacterium tuberculosis genome is devoted to two highly expanded and enigmatic protein families called PE and PPE, some of which are important virulence/immunogenicity factors and are secreted during infection via a unique alternative secretory system termed "type VII." How PE-PPE proteins function during infection and how they are translocated to the bacterial surface through the five distinct type VII secretion systems [ESAT-6 secretion system (ESX)] of M. tuberculosis is poorly understood. Here in this paper, we report the crystal structure of a PE-PPE heterodimer bound to ESX secretion-associated protein G (EspG), whichmore » adopts a novel fold. This PE-PPE-EspG complex, along with structures of two additional EspGs, suggests that EspG acts as an adaptor that recognizes specific PE-PPE protein complexes via extensive interactions with PPE domains, and delivers them to ESX machinery for secretion. Surprisingly, secretion of most PE-PPE proteins in M. tuberculosis is likely mediated by EspG from the ESX-5 system, underscoring the importance of ESX-5 in mycobacterial pathogenesis. Furthermore, our results indicate that PE-PPE domains function as cis-acting targeting sequences that are read out by EspGs, revealing the molecular specificity for secretion through distinct ESX pathways.« less
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Ekiert, Damian C.; Cox, Jeffery S.
2014-10-01
Nearly 10% of the coding capacity of the Mycobacterium tuberculosis genome is devoted to two highly expanded and enigmatic protein families called PE and PPE, some of which are important virulence/immunogenicity factors and are secreted during infection via a unique alternative secretory system termed "type VII." How PE-PPE proteins function during infection and how they are translocated to the bacterial surface through the five distinct type VII secretion systems [ESAT-6 secretion system (ESX)] of M. tuberculosis is poorly understood. Here in this paper, we report the crystal structure of a PE-PPE heterodimer bound to ESX secretion-associated protein G (EspG), whichmore » adopts a novel fold. This PE-PPE-EspG complex, along with structures of two additional EspGs, suggests that EspG acts as an adaptor that recognizes specific PE-PPE protein complexes via extensive interactions with PPE domains, and delivers them to ESX machinery for secretion. Surprisingly, secretion of most PE-PPE proteins in M. tuberculosis is likely mediated by EspG from the ESX-5 system, underscoring the importance of ESX-5 in mycobacterial pathogenesis. Furthermore, our results indicate that PE-PPE domains function as cis-acting targeting sequences that are read out by EspGs, revealing the molecular specificity for secretion through distinct ESX pathways.« less
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Investigation of the phenomenon of electrostatic compromise of a plastic fiber heat exchanger.
Elgas, R J
1999-03-01
The use of a new generation of blood oxygenator design using plastic fibers for the heat exchange material is growing. The benefits of a plastic heat exchange material are improved biocompatibility and performance over some of the traditional metals used. During the initial period of clinical use of one of these new oxygenators, there were reports of four blood-to-water leaks. No patient complications were associated with these leaks, but the product was withdrawn from the market. After a thorough evaluation, the cause of the leaks was found to be an electrostatic discharge that occurred within the heat exchanger during priming of the extracorporeal circuit. It was found that an electrostatic potential between the blood path and the water path of the heat exchanger is generated as the prime solution is recirculated by a roller pump with polyvinyl chloride (PVC) pumphead tubing. The magnitude of the potential generated was found to vary with the make and model of the roller pump. If this voltage exceeds the dielectric strength of the fiber, a discharge through the wall of a single heat exchange fiber will occur and produce a hole. Several solutions to this problem of roller pumps generating an electrostatic charge when used with PVC pumphead tubing were identified. Centrifugal blood pumps and roller pumps using silicone rubber pumphead tubing were found to generate no significant electrostatic potential between the blood path and the water path. Another solution, a charge equalization line (CEL), was designed to provide a conductive path for the charge to equilibrate across the fiber wall. The CEL can be either external or internal to the oxygenator. Each of these solutions was validated and the product has been reintroduced for clinical use.
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Evaluation of molecular dynamics simulation methods for ionic liquid electric double layers.
Haskins, Justin B; Lawson, John W
2016-05-14
We investigate how systematically increasing the accuracy of various molecular dynamics modeling techniques influences the structure and capacitance of ionic liquid electric double layers (EDLs). The techniques probed concern long-range electrostatic interactions, electrode charging (constant charge versus constant potential conditions), and electrolyte polarizability. Our simulations are performed on a quasi-two-dimensional, or slab-like, model capacitor, which is composed of a polarizable ionic liquid electrolyte, [EMIM][BF4], interfaced between two graphite electrodes. To ensure an accurate representation of EDL differential capacitance, we derive new fluctuation formulas that resolve the differential capacitance as a function of electrode charge or electrode potential. The magnitude of differential capacitance shows sensitivity to different long-range electrostatic summation techniques, while the shape of differential capacitance is affected by charging technique and the polarizability of the electrolyte. For long-range summation techniques, errors in magnitude can be mitigated by employing two-dimensional or corrected three dimensional electrostatic summations, which led to electric fields that conform to those of a classical electrostatic parallel plate capacitor. With respect to charging, the changes in shape are a result of ions in the Stern layer (i.e., ions at the electrode surface) having a higher electrostatic affinity to constant potential electrodes than to constant charge electrodes. For electrolyte polarizability, shape changes originate from induced dipoles that soften the interaction of Stern layer ions with the electrode. The softening is traced to ion correlations vertical to the electrode surface that induce dipoles that oppose double layer formation. In general, our analysis indicates an accuracy dependent differential capacitance profile that transitions from the characteristic camel shape with coarser representations to a more diffuse profile with finer representations.
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Sugimoto, Yu; Kitazumi, Yuki; Shirai, Osamu; Nishikawa, Koji; Higuchi, Yoshiki; Yamamoto, Masahiro; Kano, Kenji
2017-05-01
Electrostatic interactions between proteins are key factors that govern the association and reaction rate. We spectroscopically determine the second-order reaction rate constant (k) of electron transfer from [NiFe] hydrogenase (H 2 ase) to cytochrome (cyt) c 3 at various ionic strengths (I). The k value decreases with I. To analyze the results, we develop a semi-analytical formula for I dependence of k based on the assumptions that molecules are spherical and the reaction proceeds via a transition state. Fitting of the formula to the experimental data reveals that the interaction occurs in limited regions with opposite charges and with radii much smaller than those estimated from crystal structures. This suggests that local charges in H 2 ase and cyt c 3 play important roles in the reaction. Although the crystallographic data indicate a positive electrostatic potential over almost the entire surface of the proteins, there exists a small region with negative potential on H 2 ase at which the electron transfer from H 2 ase to cyt c 3 may occur. This local negative potential region is identical to the hypothetical interaction sphere predicted by the analysis. Furthermore, I dependence of k is predicted by the Adaptive Poisson-Boltzmann Solver considering all charges of the amino acids in the proteins and the configuration of H 2 ase/cyt c 3 complex. The calculation reproduces the experimental results except at extremely low I. These results indicate that the stabilization derived from the local electrostatic interaction in the H 2 ase/cyt c 3 complex overcomes the destabilization derived from the electrostatic repulsion of the overall positive charge of both proteins. Copyright © 2017 Elsevier B.V. All rights reserved.
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Clausen, Henrik F.; Chen, Yu-Sheng; Jayatilaka, Dylan
2012-02-07
The crystal structure of the {beta}-polymorph of hydroquinone ({beta}-HQ), the apohost of a large family of clathrates, is reported with a specific focus on intermolecular interactions and the electrostatic nature of its cavity. Hirshfeld surface analysis reveals subtle close contacts between two interconnecting HQ networks, and the local packing and related close contacts were examined by breakdown of the fingerprint plot. An experimental multipole model containing anisotropic thermal parameters for hydrogen atoms has been successfully refined against 15(2) K single microcrystal synchrotron X-ray diffraction data. The experimental electron density model has been compared with a theoretical electron density calculated withmore » the molecule embedded in its own crystal field. Hirshfeld charges, interaction energies and the electrostatic potential calculated for both models are qualitatively in good agreement, but small differences in the electrostatic potential persist due to charge transfer from all hydrogen atoms to the oxygen atoms in the theoretical model. The electrostatic potential in the center of the cavity is positive, very shallow and highly symmetric, suggesting that the inclusion of polar molecules in the void will involve a balance between opposing effects. The electric field is by symmetry zero in the center of the cavity, increasing to a value of 0.0185 e/{angstrom}{sup 2} (0.27 V/{angstrom}) 1 {angstrom} along the 3-fold axis and 0.0105 e/{angstrom}{sup 2} (0.15 V/{angstrom}) 1 {angstrom} along the perpendicular direction. While these values are substantial in a macroscopic context, they are quite small for a molecular cavity and are not expected to strongly polarize a guest molecule.« less
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Electrostatic acceleration of helicon plasma using a cusped magnetic field
DOE Office of Scientific and Technical Information (OSTI.GOV)
Harada, S.; Mitsubishi Heavy Industry ltd., 16-5 Konan 2-chome, Minato-ku, Tokyo 108-8215; Baba, T.
2014-11-10
The electrostatic acceleration of helicon plasma is investigated using an electrostatic potential exerted between the ring anode at the helicon source exit and an off-axis hollow cathode in the downstream region. In the downstream region, the magnetic field for the helicon source, which is generated by a solenoid coil, is modified using permanent magnets and a yoke, forming an almost magnetic field-free region surrounded by an annular cusp field. Using a retarding potential analyzer, two primary ion energy peaks, where the lower peak corresponds to the space potential and the higher one to the ion beam, are detected in themore » field-free region. Using argon as the working gas with a helicon power of 1.5 kW and a mass flow rate of 0.21 mg/s, the ion beam energy is on the order of the applied acceleration voltage. In particular, with an acceleration voltage lower than 150 V, the ion beam energy even exceeds the applied acceleration voltage by an amount on the order of the electron thermal energy at the exit of the helicon plasma source. The ion beam energy profile strongly depends on the helicon power and the applied acceleration voltage. Since by this method the whole working gas from the helicon plasma source can, in principle, be accelerated, this device can be applied as a noble electrostatic thruster for space propulsion.« less
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Electrostatic acceleration of helicon plasma using a cusped magnetic field
NASA Astrophysics Data System (ADS)
Harada, S.; Baba, T.; Uchigashima, A.; Yokota, S.; Iwakawa, A.; Sasoh, A.; Yamazaki, T.; Shimizu, H.
2014-11-01
The electrostatic acceleration of helicon plasma is investigated using an electrostatic potential exerted between the ring anode at the helicon source exit and an off-axis hollow cathode in the downstream region. In the downstream region, the magnetic field for the helicon source, which is generated by a solenoid coil, is modified using permanent magnets and a yoke, forming an almost magnetic field-free region surrounded by an annular cusp field. Using a retarding potential analyzer, two primary ion energy peaks, where the lower peak corresponds to the space potential and the higher one to the ion beam, are detected in the field-free region. Using argon as the working gas with a helicon power of 1.5 kW and a mass flow rate of 0.21 mg/s, the ion beam energy is on the order of the applied acceleration voltage. In particular, with an acceleration voltage lower than 150 V, the ion beam energy even exceeds the applied acceleration voltage by an amount on the order of the electron thermal energy at the exit of the helicon plasma source. The ion beam energy profile strongly depends on the helicon power and the applied acceleration voltage. Since by this method the whole working gas from the helicon plasma source can, in principle, be accelerated, this device can be applied as a noble electrostatic thruster for space propulsion.
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Towards ESP Programmes in Technical and Vocational Institutions in Malaysia.
ERIC Educational Resources Information Center
Shukor, Haji; And Others
This paper examines the nature of vocational, technical, and polytechnic education in Malaysia, the extent to which English for special purposes (ESP) programs are incorporated into such education, and the need for ESP program reform. In 1992, Malaysia possessed 70 vocational and 9 technical secondary schools, all of which offered some form of ESP…
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ERIC Educational Resources Information Center
Baleghizadeh, Sasan; Shakouri, Maryam
2017-01-01
This study examined the relationship between some Iranian ESP instructors' self-efficacy and their teaching styles. To this end, 87 ESP instructors were selected from various universities in Tehran, Iran. Data were collected using the "Teachers' Sense of Efficacy Scale" and the "Teaching Styles Inventory" (version 3.0). Results…
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Steppe by Step: A Cultural Approach to Language Tasks.
ERIC Educational Resources Information Center
Barron, Colin
In this University of Hong Kong ESP assignment, an approach to the teaching of English for Special Purposes (ESP) that addresses: (1) the role of language in the target discipline; (2) the socialization of the learner into the disciplinary culture; and (3) the role of the discipline in ESP instruction is presented, and illustrated. In the project…
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ERIC Educational Resources Information Center
Orr, Thomas, Ed.
The 13 papers archived here represent a sampling of the 23 presentations approved for the Japan Conference on English for Specific Purposes (ESP): "An Overview of ESP in the 1990s" (Tony Dudley-Evans); "'Easifying' ESP Texts for EFL Science Majors" (Judy Noguchi); "From Non-Communicative Exercises to Technical Writing:…
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Introducing Project-Based Instruction in the Saudi ESP Classroom: A Study in Qassim University
ERIC Educational Resources Information Center
Alsamani, Abdul-Aziz Saleh; Daif-Allah, Ayman Sabry
2016-01-01
The aim of this paper is to study the impact of introducing an integrative pedagogical approach in the ESP classes on developing the English language vocabulary of Computer Science and Information Technology students in the College of Science, Qassim University. The study suggests a framework for an ESP course-design employing students' project…
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The Impact of Task-Based Approach on Vocabulary Learning in ESP Courses
ERIC Educational Resources Information Center
Sarani, Abdullah; Sahebi, Leila Farzaneh
2012-01-01
This study investigates the teaching of vocabulary in ESP courses within the paradigm of task-based language teaching, concentrating on Persian literature students at Birjand University in Iran. Two homogenous groups of students who were taking their ESP courses participated in the study as a control and an experimental group. A teacher-made test…
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Evaluation of an ESP Course of Qur'anic Sciences and Tradition
ERIC Educational Resources Information Center
Salehi, Hadi; Davari, Ameneh; Yunus, Melor Md
2015-01-01
Evaluation is defined as matching process that matches the needs to available solutions. The present study is an attempt to evaluate English for specific purposes (ESP) course book on "the ESP Course of Qur'anic Sciences and Tradition" taught at some universities in Iran. To achieve this goal, a researcher-made questionnaire and an…
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ESP Courses at Tertiary Level: A Reflection of Thai Business Community.
ERIC Educational Resources Information Center
Sinhaneti, Kantatip
A survey on the teaching of English for special purposes (ESP) at universities in the Bangkok (Thailand) metropolitan area is reported. ESP is a concern in higher education due to increased English use in Thai business. The survey involved five public and nine private institutions. It was found that all universities offered compulsory general…
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English for Specific Purposes (ESP): A Holistic Review
ERIC Educational Resources Information Center
Rahman, Momtazur
2015-01-01
English for Specific Purposes, known as acronym-"ESP", has been a distinct activity in the field of English Language Teaching (ELT) since 1960s. The flowering period of ESP has been identified due to many incidents like the second world war in 1945, the rapid expansion in scientific, the growth of science and technology, the increased…
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ESP Learners' Needs Related Learning for the Workplace: A Pragmatic Study for Business School
ERIC Educational Resources Information Center
Liton, Hussain Ahmed
2015-01-01
Typically, an ESP course is designed to develop students' communication skills not solely for the office, but also for useful in a specific workplace. Unfortunately, ESP for Schools of Business at some South-East Asian universities is not being very effective in promoting students' performance in the workplace. Behind this backdrop, this paper…
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Two ESP Projects under the Test of Time: The Case of Brazil and Tunisia
ERIC Educational Resources Information Center
Labassi, Tahar
2010-01-01
The paper is a response to Holmes and Celani's (2006) invitation to learn from the Brazilian ESP experience. It discusses the conditions which sustained this experience, and compares the Brazilian situation to the Tunisian one. The paper also discusses the challenges that ESP projects in EFL environments face, the opportunities that ESP…
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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
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Electrostatic twisted modes in multi-component dusty plasmas
DOE Office of Scientific and Technical Information (OSTI.GOV)
Ayub, M. K.; National Centre for Physics, Shahdra Valley Road, Quaid-i-Azam University Campus, Islamabad 44000; Pohang University of Sciences and Technology, Pohang, Gyeongbuk 790-784
Various electrostatic twisted modes are re-investigated with finite orbital angular momentum in an unmagnetized collisionless multi-component dusty plasma, consisting of positive/negative charged dust particles, ions, and electrons. For this purpose, hydrodynamical equations are employed to obtain paraxial equations in terms of density perturbations, while assuming the Gaussian and Laguerre-Gaussian (LG) beam solutions. Specifically, approximated solutions for potential problem are studied by using the paraxial approximation and expressed the electric field components in terms of LG functions. The energy fluxes associated with these modes are computed and corresponding expressions for orbital angular momenta are derived. Numerical analyses reveal that radial/angular modemore » numbers as well as dust number density and dust charging states strongly modify the LG potential profiles attributed to different electrostatic modes. Our results are important for understanding particle transport and energy transfer due to wave excitations in multi-component dusty plasmas.« less
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NASA Astrophysics Data System (ADS)
Tsukanov, Alexey A.; Psakhie, Sergey G.
2016-08-01
Quasi-two-dimensional and hybrid nanomaterials based on layered double hydroxides (LDH), cationic clays, layered oxyhydroxides and hydroxides of metals possess large specific surface area and strong electrostatic properties with permanent or pH-dependent electric charge. Such nanomaterials may impact cellular electrostatics, changing the ion balance, pH and membrane potential. Selective ion adsorption/exchange may alter the transmembrane electrochemical gradient, disrupting potential-dependent cellular processes. Cellular proteins as a rule have charged residues which can be effectively adsorbed on the surface of layered hydroxide based nanomaterials. The aim of this study is to attempt to shed some light on the possibility and mechanisms of protein "adhesion" an LDH nanosheet and to propose a new direction in anticancer medicine, based on physical impact and strong electrostatics. An unbiased molecular dynamics simulation was performed and the combined process free energy estimation (COPFEE) approach was used.
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Smith, Nicholas; Witham, Shawn; Sarkar, Subhra; Zhang, Jie; Li, Lin; Li, Chuan; Alexov, Emil
2012-06-15
A new edition of the DelPhi web server, DelPhi web server v2, is released to include atomic presentation of geometrical figures. These geometrical objects can be used to model nano-size objects together with real biological macromolecules. The position and size of the object can be manipulated by the user in real time until desired results are achieved. The server fixes structural defects, adds hydrogen atoms and calculates electrostatic energies and the corresponding electrostatic potential and ionic distributions. The web server follows a client-server architecture built on PHP and HTML and utilizes DelPhi software. The computation is carried out on supercomputer cluster and results are given back to the user via http protocol, including the ability to visualize the structure and corresponding electrostatic potential via Jmol implementation. The DelPhi web server is available from http://compbio.clemson.edu/delphi_webserver.
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Extrasensory Perception Experiences and Childhood Trauma: A Rorschach Investigation.
Scimeca, Giuseppe; Bruno, Antonio; Pandolfo, Gianluca; La Ciura, Giulia; Zoccali, Rocco A; Muscatello, Maria R A
2015-11-01
This study investigated whether people who report recurrent extrasensory perception (ESP) experiences (telepathy, clairvoyance, and precognition) have suffered more traumatic experiences and traumatic intrusions. Thirty-one nonclinical participants reporting recurrent ESP experiences were compared with a nonclinical sample of 31 individuals who did not report recurrent ESP phenomena. Past traumatic experiences were assessed via a self-report measure of trauma history (Childhood Trauma Questionnaire); traumatic intrusions were assessed via a performance-based personality measure (Rorschach Traumatic Content Index). Participants also completed the Anomalous Experience Inventory, the Minnesota Multiphasic Personality Inventory-2, the Dissociative Experience Scale, and the Revised Paranormal Belief Scale. The ESP group reported higher levels of emotional abuse, sexual abuse, emotional neglect, physical neglect, and traumatic intrusions. The association between ESP experiences and trauma was partly mediated by the effects of dissociation and emotional distress. Implications for health professionals are discussed. Results also showed the reliability of the twofold method of assessment of trauma.
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Narrow infrasound pulses from lightning; are they of electrostatic or thermal origin?
NASA Astrophysics Data System (ADS)
CHUM, Jaroslav; Diendorfer, Gerhard; Šindelářová, Tereza; Baše, Jiří; Hruška, František
2014-05-01
Narrow (~1-2 s) infrasound pulses that followed, with ~11 to ~50 s delays, rapid changes of electrostatic field were observed by a microbarometer array in the Czech Republic during thunderstorm activity. The angles of arrival (azimuth and elevation) were analyzed for selected distinct events. Comparisons of distances and azimuths of infrasound sources from the center of microbarometer array with lightning locations determined by EUCLID lightning detection network show that most of the selected events are most likely associated with intra-cloud (IC) discharges. Preceding rapid changes of electrostatic field, potential association of infrasound pulses with IC discharges, and high elevation angles of arrival for near infrasound sources indicate that an electrostatic mechanism is probably responsible for their generation. It is discussed that distinguishing of the relative role of thermal and electrostatic mechanism is difficult, and that none of published models of electrostatic production of infrasound thunder can explain the presented observations precisely. A modification of the current models, based on consideration of at least two charged layers is suggested. Further theoretical and experimental investigations are however needed to get a better description of the generation mechanism of those infrasound pulses.
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A Corpus-Based Evaluation of Metaphors in a Business English Textbook
ERIC Educational Resources Information Center
Skorczynska Sznajder, Hanna
2010-01-01
This study aims to evaluate the selection of metaphors in a published business English textbook using findings from a specialised corpus of written business English. While most scholars agree that metaphors should be included in English for Specific Purposes (ESP) syllabuses as a potentially problematic area in successful language learning, it is…
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NASA Astrophysics Data System (ADS)
Deng, Mingge; Li, Zhen; Borodin, Oleg; Karniadakis, George Em
2016-10-01
We develop a "charged" dissipative particle dynamics (cDPD) model for simulating mesoscopic electrokinetic phenomena governed by the stochastic Poisson-Nernst-Planck and the Navier-Stokes equations. Specifically, the transport equations of ionic species are incorporated into the DPD framework by introducing extra degrees of freedom and corresponding evolution equations associated with each DPD particle. Diffusion of ionic species driven by the ionic concentration gradient, electrostatic potential gradient, and thermal fluctuations is captured accurately via pairwise fluxes between DPD particles. The electrostatic potential is obtained by solving the Poisson equation on the moving DPD particles iteratively at each time step. For charged surfaces in bounded systems, an effective boundary treatment methodology is developed for imposing both the correct hydrodynamic and electrokinetics boundary conditions in cDPD simulations. To validate the proposed cDPD model and the corresponding boundary conditions, we first study the electrostatic structure in the vicinity of a charged solid surface, i.e., we perform cDPD simulations of the electrostatic double layer and show that our results are in good agreement with the well-known mean-field theoretical solutions. We also simulate the electrostatic structure and capacity densities between charged parallel plates in salt solutions with different salt concentrations. Moreover, we employ the proposed methodology to study the electro-osmotic and electro-osmotic/pressure-driven flows in a micro-channel. In the latter case, we simulate the dilute poly-electrolyte solution drifting by electro-osmotic flow in a micro-channel, hence demonstrating the flexibility and capability of this method in studying complex fluids with electrostatic interactions at the micro- and nano-scales.
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Electrostatic forces for personnel restraints
NASA Technical Reports Server (NTRS)
Ashby, N.; Ciciora, J.; Gardner, R.; Porter, K.
1977-01-01
The feasibility of utilizing electrostatic forces for personnel retention devices on exterior spacecraft surfaces was analyzed. The investigation covered: (1) determination of the state of the art; (2) analysis of potential adhesion surfaces; (3) safety considerations for personnel; (4) electromagnetic force field determination and its effect on spacecraft instrumentation; and (5) proposed advances to current technology based on documentation review, analyses, and experimental test data.
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Electrostatics of a Point Charge between Intersecting Planes: Exact Solutions and Method of Images
ERIC Educational Resources Information Center
Mei, W. N.; Holloway, A.
2005-01-01
In this work, the authors present a commonly used example in electrostatics that could be solved exactly in a conventional manner, yet expressed in a compact form, and simultaneously work out special cases using the method of images. Then, by plotting the potentials and electric fields obtained from these two methods, the authors demonstrate that…
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NASA Astrophysics Data System (ADS)
Witham, Shawn; Boylen, Brett; Owesen, Barr; Rocchia, Walter; Alexov, Emil
2011-03-01
Electrostatic forces and energies are two of the major components that contribute to the stability, function and interaction of biological macromolecules. The calculations of the electrostatic potential distribution in such systems, which are comprised of irregularly shaped objects immersed in a water phase, is not a trivial task. In addition, an accurate model requires any missing hydrogen atoms of the corresponding structural files (Protein Data Bank, or, PDB files) to be generated in silico and, if necessary, missing atoms or residues to be predicted as well. Here we report a comprehensive suite, an academic DelPhi webserver, which allows the users to upload their structural file, calculate the components of the electrostatic energy, generate the corresponding potential (and/or concentration/dielectric constant) distribution map, and choose the appropriate force field. The webserver utilizes modern technology to take user input and construct an algorithm that suits the users specific needs. The webserver uses Clemson University's Palmetto Supercomputer Cluster to handle the DelPhi calculations, which can range anywhere from small and short computation times, to extensive and computationally demanding runtimes. The work was supported by a grant from NIGMS, NIH, grant number 1R01GM093937-01.
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Self-consistent electrostatic potential due to trapped plasma in the magnetosphere
NASA Technical Reports Server (NTRS)
Miller, Ronald H.; Khazanov, George V.
1993-01-01
A steady state solution for the self-consistent electrostatic potential due to a plasma confined in a magnetic flux tube is considered. A steady state distribution function is constructed for the trapped particles from the constants of the motion, in the absence of waves and collisions. Using Liouville's theorem, the particle density along the geomagnetic field is determined and found to depend on the local magnetic field, self-consistent electric potential, and the equatorial plasma distribution function. A hot anisotropic magnetospheric plasma in steady state is modeled by a bi-Maxwellian at the equator. The self-consistent electric potential along the magnetic field is calculated assuming quasineutrality, and the potential drop is found to be approximately equal to the average kinetic energy of the equatorially trapped plasma. The potential is compared with that obtained by Alfven and Faelthammar (1963).
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FY04 LDRD Final Report: Interaction of Viruses with Membranes and Soil Materials
DOE Office of Scientific and Technical Information (OSTI.GOV)
Schaldach, C M
2005-02-08
The influence of ionic strength on the electrostatic interaction of viruses with environmentally relevant surfaces was determined for three viruses, MS2, Q{beta} and Norwalk. The environmental surface is modeled as charged Gouy-Chapman plane with and without a finite atomistic region (patch) of opposite charge. The virus is modeled as a particle comprised of ionizable amino acid residues in a shell surrounding a spherical RNA core of negative charge, these charges being compensated for by a Coulomb screening due to intercalated ions. Surface potential calculations for each of the viruses show excellent agreement with electrophoretic mobility and zeta potential measurements asmore » a function of pH. The results indicate that the electrostatic interaction between the virus and the planar surface, mitigated by the ionic strength of the solute, is dependent upon the spatial distribution of the amino acid residues in the different viruses. Specifically, the order of interaction energies with the patch (MS2 greatest at 5 mM; Norwalk greatest at 20 mM) is dependent upon the ionic strength of the fluid as a direct result of the viral coat amino acid distributions. We have developed an atomistic-scale method of calculation of the binding energy of viruses to surfaces including electrostatic, van der Waals, electron-overlap repulsion, surface charge polarization (images), and hydrophobic effects. The surface is treated as a Gouy-Chapman plane allowing inclusion of pH and ionic strength effects on the electrostatic potential at each amino acid charge. Van der Waals parameters are obtained from the DREIDING force field and from Hamaker constant measurements. We applied this method to the calculation of the Cowpea Mosaic Virus (CPMV), a negatively charged virus at a pH of 7.0, and find that the viral-gold surface interaction is very long range for both signs of surface potential, a result due to the electrostatic forces. For a negative (Au) surface potential of -0.05 volts, a nearly 4 eV barrier must be overcome to reach 1 nm from the surface.« less
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DOE Office of Scientific and Technical Information (OSTI.GOV)
Murray, J.S.; Grice, M.E.; Politzer, P.
1990-01-01
The electrostatic potential V(r) that the nuclei and electrons of a molecule create in the surrounding space is well established as a guide in the study of molecular reactivity, and particularly, of biological recognition processes. Its rigorous computation is, however, very demanding of computer time for large molecules, such as those of interest in recognition interactions. The authors have accordingly investigated the use of an approximate finite multicenter multipole expansion technique to determine its applicability for producing reliable electrostatic potentials of dibenzo-p-dioxins and related molecules, with significantly reduced amounts of computer time, at distances of interest in recognition studies. Amore » comparative analysis of the potentials of three dibenzo-q-dioxins and a substituted naphthalene molecule computed using both the multipole expansion technique and GAUSSIAN 82 at the STO-5G level has been carried out. Overall they found that regions of negative and positive V(r) at 1.75 A above the molecular plane are very well reproduced by the multipole expansion technique, with up to a twenty-fold improvement in computer time.« less
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ESP Teaching at the Institutions of Higher Education in Modern Russia: Problems and Perspectives
ERIC Educational Resources Information Center
Prudnikova, Nadezhda
2013-01-01
The author analyses ESP teaching at the institutions of higher education in modern Russia, explains the main problems and suggests the ways of their solving, details the quality control system of the students' progress improvement, presents the complex approach to interactive ESP teaching and views it as an integral part of up-to-date…
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ERIC Educational Resources Information Center
Setayesh, Mahnam; Marzban, Amin
2017-01-01
The present study primarily aimed at investigating the effect of Task-Based Language Teaching (TBLT) on development of the Iranian EFL learners' ESP Reading Comprehension Skills. Moreover, it was aimed at investigating the probable difference between the TBLT-instructed students of Law and Mechanical Engineering with respect to their ESP reading…
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USDA-ARS?s Scientific Manuscript database
In enterohemorrhagic Escherichia coli O157:H7 (O157), the locus of enterocyte effacement (LEE) encodes a type III secretion system with an extracellular filamentous structure consisting of the polymerized translocator protein EspA. The EspA filaments provide transient interactions between bacterial ...
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Perceived Views of Language Teachers on the Use of Needs Analysis in ESP Materials Writing
ERIC Educational Resources Information Center
Ali, Holi Ibrahim Holi; Salih, Abdel Rahman Abdalla
2013-01-01
Needs analysis is generally believed to be important in ESP/EAP context because it enables practitioners and materials writers to find out about their real learners' needs. Therefore, this study is set out to investigate EFL teachers' beliefs and views about need analysis use and practices, specifically in the ESP/EAP tertiary context of the…
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Ruiz, P.; Zerolo, F. J.; Casal, M. J.
2000-01-01
The ESP Culture System II was evaluated for its capacity to test the susceptibility of 389 cultures of Mycobacterium tuberculosis to streptomycin, rifampin, ethambutol, and isoniazid. Good agreement with results with the BACTEC TB 460 was found. ESP II is a reliable, rapid, and automated method for performing susceptibility testing. PMID:11101619
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NASA Technical Reports Server (NTRS)
Generazio, Ed
2017-01-01
The technology and methods for remote quantitative imaging of electrostatic potentials and electrostatic fields in and around objects and in free space is presented. Electric field imaging (EFI) technology may be applied to characterize intrinsic or existing electric potentials and electric fields, or an externally generated electrostatic field may be used for illuminating volumes to be inspected with EFI. The baseline sensor technology (e-Sensor) and its construction, optional electric field generation (quasi-static generator), and current e- Sensor enhancements (ephemeral e-Sensor) are discussed. Critical design elements of current linear and real-time two-dimensional (2D) measurement systems are highlighted, and the development of a three dimensional (3D) EFI system is presented. Demonstrations for structural, electronic, human, and memory applications are shown. Recent work demonstrates that phonons may be used to create and annihilate electric dipoles within structures. Phonon induced dipoles are ephemeral and their polarization, strength, and location may be quantitatively characterized by EFI providing a new subsurface Phonon-EFI imaging technology. Initial results from real-time imaging of combustion and ion flow, and their measurement complications, will be discussed. These new EFI capabilities are demonstrated to characterize electric charge distribution creating a new field of study embracing areas of interest including electrostatic discharge (ESD) mitigation, crime scene forensics, design and materials selection for advanced sensors, combustion science, on-orbit space potential, container inspection, remote characterization of electronic circuits and level of activation, dielectric morphology of structures, tether integrity, organic molecular memory, atmospheric science, and medical diagnostic and treatment efficacy applications such as cardiac polarization wave propagation and electromyography imaging.
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Controlling the size of alginate gel beads by use of a high electrostatic potential.
Klokk, T I; Melvik, J E
2002-01-01
The effect of several parameters on the size of alginate beads produced by use of an electrostatic potential bead generator was examined. Parameters studied included needle diameter, electrostatic potential, alginate solution flow rate, gelling ion concentration and alginate concentration and viscosity, as well as alginate composition. Bead size was found to decrease with increasing electrostatic potential, but only down to a certain level. Minimum bead size was reached at between 2-4 kV/cm for the needles tested. The smallest alginate beads produced (using a needle with inner diameter 0.18 mm) had a mean diameter of approximately 300 microm. Bead size was also found to be dependent upon the flow rate of the fed alginate solution. Increasing the gelling ion concentration resulted in a moderate decrease in bead size. The concentration and viscosity of the alginate solution also had an effect on bead size as demonstrated by an increased bead diameter when the concentration or viscosity was increased. This effect was primarily an effect of the viscosity properties of the solution, which led to changes in the rate of droplet formation in the bead generator. Lowering the flow rate of the alginate solution could partly compensate for the increase in bead size with increased viscosity. For a constant droplet size, alginates with a low G block content (F(GG) approximately 0.20) resulted in approximately 30% smaller beads than alginates with a high G block content (F(GG) approximately 0.60). This is explained as a result of differences in the shrinking properties of the beads.
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NASA Astrophysics Data System (ADS)
Rehn, Daniel A.; Li, Yao; Pop, Eric; Reed, Evan J.
2018-01-01
Structural phase-change materials are of great importance for applications in information storage devices. Thermally driven structural phase transitions are employed in phase-change memory to achieve lower programming voltages and potentially lower energy consumption than mainstream nonvolatile memory technologies. However, the waste heat generated by such thermal mechanisms is often not optimized, and could present a limiting factor to widespread use. The potential for electrostatically driven structural phase transitions has recently been predicted and subsequently reported in some two-dimensional materials, providing an athermal mechanism to dynamically control properties of these materials in a nonvolatile fashion while achieving potentially lower energy consumption. In this work, we employ DFT-based calculations to make theoretical comparisons of the energy required to drive electrostatically-induced and thermally-induced phase transitions. Determining theoretical limits in monolayer MoTe2 and thin films of Ge2Sb2Te5, we find that the energy consumption per unit volume of the electrostatically driven phase transition in monolayer MoTe2 at room temperature is 9% of the adiabatic lower limit of the thermally driven phase transition in Ge2Sb2Te5. Furthermore, experimentally reported phase change energy consumption of Ge2Sb2Te5 is 100-10,000 times larger than the adiabatic lower limit due to waste heat flow out of the material, leaving the possibility for energy consumption in monolayer MoTe2-based devices to be orders of magnitude smaller than Ge2Sb2Te5-based devices.
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Wang, Ke; Yu, Yang-Xin; Gao, Guang-Hua
2008-05-14
A density functional theory (DFT) in the framework of cell model is proposed to calculate the structural and thermodynamic properties of aqueous DNA-electrolyte solution with finite DNA concentrations. The hard-sphere contribution to the excess Helmholtz energy functional is derived from the modified fundamental measure theory, and the electrostatic interaction is evaluated through a quadratic functional Taylor expansion around a uniform fluid. The electroneutrality in the cell leads to a variational equation with a constraint. Since the reference fluid is selected to be a bulk phase, the Lagrange multiplier proves to be the potential drop across the cell boundary (Donnan potential). The ion profiles and electrostatic potential profiles in the cell are calculated from the present DFT-cell model. Our DFT-cell model gives better prediction of ion profiles than the Poisson-Boltzmann (PB)- or modified PB-cell models when compared to the molecular simulation data. The effects of polyelectrolyte concentration, ion size, and added-salt concentration on the electrostatic potential difference between the DNA surface and the cell boundary are investigated. The expression of osmotic coefficient is derived from the general formula of grand potential. The osmotic coefficients predicted by the DFT are lower than the PB results and are closer to the simulation results and experimental data.
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He, Lei; Wang, Xiaoyun; Liang, Pei; Chen, Wenjun; Bian, Meng; Ren, Mengyu; Lin, Jinsi; Liang, Chi; Xu, Jin; Wu, Zhongdao; Li, Xuerong; Huang, Yan; Yu, Xinbing
2013-01-01
Background Clonorchiasis, caused by the infection of Clonorchis sinensis (C. sinensis), is a kind of neglected tropical disease, but it is highly related to cholangiocarcinoma and hepatocellular carcinoma (HCC). It has been well known that the excretory/secretory products of C. sinensis (CsESPs) play key roles in clonorchiasis associated carcinoma. From genome and transcriptome of C. sinensis, we identified one component of CsESPs, severin (Csseverin), which had three putative gelsolin domains. Its homologues are supposed to play a vital role in apoptosis resistance of tumour cell. Methodology/Principal Findings There was significant similarity in tertiary structures between human gelsolin and Csseverin by bioinformatics analysis. We identified that Csseverin expressed at life stage of adult worm, metacercaria and egg by the method of quantitative real-time PCR and western blotting. Csseverin distributed in vitellarium and intrauterine eggs of adult worm and tegument of metacercaria by immunofluorence assay. We obtained recombinant Csseverin (rCsseverin) and confirmed that rCsseverin could bind with calciumion in circular dichroism spectrum analysis. It was demonstrated that rCsseverin was of the capability of actin binding by gel overlay assay and immunocytochemistry. Both Annexin V/PI assay and mitochondrial membrane potential assay of human hepatocarcinoma cell line PLC showed apoptosis resistance after incubation with different concentrations of rCsseverin. Morphological analysis, apoptosis-associated changes of mitochondrial membrane potential and Annexin V/PI apoptosis assay showed that co-incubation of PLC cells with rCsseverin in vitro led to an inhibition of apoptosis induced by serum-starved for 24 h. Conclusions/Significance Collectively, the molecular properties of Csseverin, a molecule of CsESPs, were characterized in our study. rCsseverin could cause obvious apoptotic inhibition in human HCC cell line. Csseverin might exacerbate the process of HCC patients combined with C. sinensis infection. PMID:24367717