A potential for Th from inversion of cohesive energy: Elastic constants
NASA Astrophysics Data System (ADS)
Jaroszewicz, S.; Mosca, H. O.; Garcés, J. E.
2012-08-01
An interatomic pair potential for Th was derived by using the Chen-Mobius lattice inversion of cohesive energy for fcc Th as a starting point to develop a free-parameter potential suitable to be used in molecular dynamic calculations for predicting microstructure evolution and thermal properties in multicomponent nuclear fuel. The cohesive energy versus lattice parameter of Th was computed from first principles electronic structure calculations. The elastic constants for fcc Th were calculated by applying different types of strain to the starting crystal. Based on this information, the shear modulus, the Youngs modulus and the Poissons ratio were obtained. The computed elastic constants of fcc Th are found to be in a good agreement with experiments and previous theoretical results.
Modeling the elastic energy of alloys: Potential pitfalls of continuum treatments
NASA Astrophysics Data System (ADS)
Baskaran, Arvind; Ratsch, Christian; Smereka, Peter
2015-12-01
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density-functional calculations. The Keating model is a simplified atomistic formulation based on modeling elastic interactions of a binary alloy with harmonic springs whose equilibrium length is species dependent. It is demonstrated that the continuum limit for the strain field are the usual equations of linear elasticity for alloys and that they correctly capture the coarse-grained behavior of the displacement field. In addition, it is established that Euler-Lagrange equation of the continuum limit of the elastic energy will yield the same strain field equation. This is the same energy functional that is often used to model elastic effects in binary alloys. However, a direct calculation of the elastic energy atomistic model reveals that the continuum expression for the elastic energy is both qualitatively and quantitatively incorrect. This is because it does not take atomistic scale compositional nonuniformity into account. Importantly, this result also shows that finely mixed alloys tend to have more elastic energy than segregated systems, which is the exact opposite of predictions made by some continuum theories. It is also shown that for strained thin films the traditionally used effective misfit for alloys systematically underestimate the strain energy. In some models, this drawback is handled by including an elastic contribution to the enthalpy of mixing, which is characterized in terms of the continuum concentration. The direct calculation of the atomistic model reveals that this approach suffers serious difficulties. It is demonstrated that elastic contribution to the enthalpy of mixing is nonisotropic and scale dependent. It is also shown that such effects are present in density-functional theory calculations for the Si-Ge system. This work demonstrates that it is critical to include the microscopic arrangements in any elastic
Modeling the elastic energy of alloys: Potential pitfalls of continuum treatments.
Baskaran, Arvind; Ratsch, Christian; Smereka, Peter
2015-12-01
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density-functional calculations. The Keating model is a simplified atomistic formulation based on modeling elastic interactions of a binary alloy with harmonic springs whose equilibrium length is species dependent. It is demonstrated that the continuum limit for the strain field are the usual equations of linear elasticity for alloys and that they correctly capture the coarse-grained behavior of the displacement field. In addition, it is established that Euler-Lagrange equation of the continuum limit of the elastic energy will yield the same strain field equation. This is the same energy functional that is often used to model elastic effects in binary alloys. However, a direct calculation of the elastic energy atomistic model reveals that the continuum expression for the elastic energy is both qualitatively and quantitatively incorrect. This is because it does not take atomistic scale compositional nonuniformity into account. Importantly, this result also shows that finely mixed alloys tend to have more elastic energy than segregated systems, which is the exact opposite of predictions made by some continuum theories. It is also shown that for strained thin films the traditionally used effective misfit for alloys systematically underestimate the strain energy. In some models, this drawback is handled by including an elastic contribution to the enthalpy of mixing, which is characterized in terms of the continuum concentration. The direct calculation of the atomistic model reveals that this approach suffers serious difficulties. It is demonstrated that elastic contribution to the enthalpy of mixing is nonisotropic and scale dependent. It is also shown that such effects are present in density-functional theory calculations for the Si-Ge system. This work demonstrates that it is critical to include the microscopic arrangements in any elastic
Modeling the elastic energy of alloys: Potential pitfalls of continuum treatments.
Baskaran, Arvind; Ratsch, Christian; Smereka, Peter
2015-12-01
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density-functional calculations. The Keating model is a simplified atomistic formulation based on modeling elastic interactions of a binary alloy with harmonic springs whose equilibrium length is species dependent. It is demonstrated that the continuum limit for the strain field are the usual equations of linear elasticity for alloys and that they correctly capture the coarse-grained behavior of the displacement field. In addition, it is established that Euler-Lagrange equation of the continuum limit of the elastic energy will yield the same strain field equation. This is the same energy functional that is often used to model elastic effects in binary alloys. However, a direct calculation of the elastic energy atomistic model reveals that the continuum expression for the elastic energy is both qualitatively and quantitatively incorrect. This is because it does not take atomistic scale compositional nonuniformity into account. Importantly, this result also shows that finely mixed alloys tend to have more elastic energy than segregated systems, which is the exact opposite of predictions made by some continuum theories. It is also shown that for strained thin films the traditionally used effective misfit for alloys systematically underestimate the strain energy. In some models, this drawback is handled by including an elastic contribution to the enthalpy of mixing, which is characterized in terms of the continuum concentration. The direct calculation of the atomistic model reveals that this approach suffers serious difficulties. It is demonstrated that elastic contribution to the enthalpy of mixing is nonisotropic and scale dependent. It is also shown that such effects are present in density-functional theory calculations for the Si-Ge system. This work demonstrates that it is critical to include the microscopic arrangements in any elastic
Elastic alpha scattering experiments and the alpha-nucleus optical potential at low energies
Mohr, P.; Kiss, G.G.; Fülöp, Zs.; Galaviz, D.; Gyürky, Gy.; Somorjai, E.
2013-11-15
High precision angular distribution data of (α,α) elastic scattering are presented for the nuclei {sup 89}Y, {sup 92}Mo, {sup 106,110,116}Cd, {sup 112,124}Sn, and {sup 144}Sm at energies around the Coulomb barrier. Such data with small experimental uncertainties over the full angular range (20–170°) are the indispensable prerequisite for the extraction of local optical potentials and for the determination of the total reaction cross section σ{sub reac}. A systematic fitting procedure was applied to the experimental scattering data presented to obtain comprehensive local potential parameter sets that are composed of a real folding potential and an imaginary potential of Woods–Saxon surface type. The potential parameters obtained were used in turn to construct a new systematic α-nucleus potential with very few parameters. Although this new potential cannot reproduce the angular distributions with the same small deviations as the local potential, the new potential is able to predict the total reaction cross sections for all cases under study.
Liu, Guanlin; Leng, Qiang; Lian, Jiawei; Guo, Hengyu; Yi, Xi; Hu, Chenguo
2015-01-21
Great attention has been paid to nanogenerators that harvest energy from ambient environments lately. In order to give considerable output current, most nanogenerators require high-velocity motion that in most cases can hardly be provided in our daily life. Here we report a notepad-like triboelectric generator (NTEG), which uses simple notepad-like structure to generate elastic deformation so as to turn a low-velocity kinetic energy into high-velocity kinetic energy through the conversion of elastic potential energy. Therefore, the NTEG can achieve high current output under low-velocity motion, which completely distinguishes it from tribogenerators previously reported. The factors that may affect the output performance are explored, including the number of slices, active length of slice, press speed, and vertical displacement. In addition, the working mechanism is systematically studied, indicating that the efficiency of the generator can be greatly enhanced by interconversion between kinetic energy and elastic potential energy. The short-circuit current, the open-circuit voltage, and power density are 205 μA and 470 V and 9.86 W/m(2), respectively, which is powerful enough to light up hundreds of light-emitting diodes (LEDs) and charge a commercial capacitor. Besides, NTEGs have been successfully applied to a self-powered door monitor.
Storage and recovery of elastic potential energy powers ballistic prey capture in toads.
Lappin, A Kristopher; Monroy, Jenna A; Pilarski, Jason Q; Zepnewski, Eric D; Pierotti, David J; Nishikawa, Kiisa C
2006-07-01
Ballistic tongue projection in toads is a remarkably fast and powerful movement. The goals of this study were to: (1) quantify in vivo power output and activity of the depressor mandibulae muscles that are responsible for ballistic mouth opening, which powers tongue projection; (2) quantify the elastic properties of the depressor mandibulae muscles and their series connective tissues using in situ muscle stimulation and force-lever studies; and (3) develop and test an elastic recoil model, based on the observed elastic properties of the depressor mandibulae muscles and series connective tissues, that accounts for displacement, velocity, acceleration and power output during ballistic mouth opening in toads. The results demonstrate that the depressor mandibulae muscles of toads are active for up to 250 ms prior to mouth opening. During this time, strains of up to 21.4% muscle resting length (ML) develop in the muscles and series connective tissues. At maximum isometric force, series connective tissues develop strains up to 14% ML, and the muscle itself develops strains up to 17.5% ML. When the mouth opens rapidly, the peak instantaneous power output of the depressor mandibulae muscles and series connective tissues can reach 9600 W kg(-1). The results suggest that: (1) elastic recoil of muscle itself can contribute significantly to the power of ballistic movements; (2) strain in series elastic elements of the depressor mandibulae muscle is too large to be borne entirely by the cross bridges and the actin-myosin filament lattice; and (3) central nervous control of ballistic tongue projection in toads likely requires the specification of relatively few parameters.
The elastic energy of damaged rocks
NASA Astrophysics Data System (ADS)
Hamiel, Y.; Lyakhovsky, V.; Ben-Zion, Y.
2009-12-01
Crustal rocks are typically treated as linear elastic material with constant elastic moduli. This assumption is appropriate for rock with relatively low damage, associated with low concentration of cracks and flaws, and under relatively small strains. However, laboratory and field data indicate that rocks subjected to sufficiently high loads exhibit clear deviations from linear behavior. In general, nonlinear stress-strain relationships of rocks can be approximated by including higher-order terms of the strain tensor in the elastic energy expression (e.g., the Murnaghan model). Such models are successful for calculating rock deformation under high confining pressure. However, values of the third (higher order) Murnaghan moduli estimated from acoustic experiments are one to two orders of magnitude above the expected values of the same moduli estimated from the stress-strain relations in quasi-static rock-mechanics experiments. The Murnaghan model also fails to reproduce an abrupt change in the elastic moduli when deformation changes from compression to tension. Such behavior was observed in laboratory experiments with rocks, concrete, and composite brittle material samples. Bi-linear elastic models with abrupt change of the moduli under stress reversal were suggested based on acoustic experiments ("clapping" nonlinearity) and in continuum damage mechanics (unilateral damage model). Here we present a theoretical basis for general second-order nonlinear expression of the elastic potential. We then show that a simplified version of the general nonlinear model is consistent with bi-linear elastic behavior and accounts for non-linearity even under small strains. We apply the simplified nonlinear model to various laboratory observations, including quasi-static modeling of rocks and composite material with different effective moduli under tension and compression; rock dilation under shear; stress- and damage-induced seismic wave anisotropy observed during cycling load of
NASA Astrophysics Data System (ADS)
Sukhomlinov, Sergey V.; Müser, Martin H.
2016-10-01
We demonstrate that the embedded-atom method and related potentials predict many dimensionless properties of simple metals to depend predominantly on a single coefficient μ, which typically lies between 0.3 and 0.45. Among other relations presented in this work, we find that {{E}\\text{c}}\\propto {{Z}μ} , {{E}\\text{v}}/{{E}\\text{c}}=μ , and G/B\\propto μ hold within 25% accuracy and also find a linear dependence of the melting temperature on μ. The used variables are cohesive energy E c, coordination number Z, vacancy energy E v, and bulk modulus B, while G is the average of ordinary and tetragonal shear modulus. We provide analytical arguments for these findings, which are obeyed reasonably well by several metals.
Elastic energy release in great earthquakes and eruptions
NASA Astrophysics Data System (ADS)
Gudmundsson, Agust
2014-05-01
The sizes of earthquakes are measured using well-defined, measurable quantities such as seismic moment and released (transformed) elastic energy. No similar measures exist for the sizes of volcanic eruptions, making it difficult to compare the energies released in earthquakes and eruptions. Here I provide a new measure of the elastic energy (the potential mechanical energy) associated with magma chamber rupture and contraction (shrinkage) during an eruption. For earthquakes and eruptions, elastic energy derives from two sources: (1) the strain energy stored in the volcano/fault zone before rupture, and (2) the external applied load (force, pressure, stress, displacement) on the volcano/fault zone. From thermodynamic considerations it follows that the elastic energy released or transformed (dU) during an eruption is directly proportional to the excess pressure (pe) in the magma chamber at the time of rupture multiplied by the volume decrease (-dVc) of the chamber, so that . This formula can be used as a basis for a new eruption magnitude scale, based on elastic energy released, which can be related to the moment-magnitude scale for earthquakes. For very large eruptions (>100 km3), the volume of the feeder-dike is negligible, so that the decrease in chamber volume during an eruption corresponds roughly to the associated volume of erupted materials , so that the elastic energy is . Using a typical excess pressures of 5 MPa, it is shown that the largest known eruptions on Earth, such as the explosive La Garita Caldera eruption (27-28 million years ago) and largest single (effusive) Colombia River basalt lava flows (15-16 million years ago), both of which have estimated volumes of about 5000 km3, released elastic energy of the order of 10EJ. For comparison, the seismic moment of the largest earthquake ever recorded, the M9.5 1960 Chile earthquake, is estimated at 100 ZJ and the associated elastic energy release at 10EJ.
Elastic scattering using an artificial confining potential.
Mitroy, J; Zhang, J Y; Varga, K
2008-09-19
The discrete energies of a scattering Hamiltonian calculated under the influence of an artificial confining potential of almost arbitrary functional form can be used to determine its phase shifts. The method exploits the result that two short-range Hamiltonians having the same energy will have the same phase shifts upon removal of the confining potential. An initial verification is performed on a simple model problem. Then the stochastic variational method is used to determine the energies of the confined e(-)-He(2)S(e) system and thus determine the low energy phase shifts.
Elastic form factors at higher CEBAF energies
Petratos, G.G.
1994-04-01
The prospects for elastic scattering from few body systems with higher beam energies at CEBAF is presented. The deuteron and{sup 3}He elastic structure functions A(Q{sup 2}) can be measured at sufficiently high momentum transfers to study the transition between the conventional meson-nucleon and the constituent quark-gluon descriptions. Possible improvements in the proton magnetic form factor data are also presented.
Elastic model for dinucleosome structure and energy
NASA Astrophysics Data System (ADS)
Fatemi, Hashem; Khodabandeh, Fatemeh; Mohammad-Rafiee, Farshid
2016-04-01
The equilibrium structure of a dinucleosome is studied using an elastic model that takes into account the force and torque balance conditions. Using the proper boundary conditions, it is found that the conformational energy of the problem does not depend on the length of the linker DNA. In addition it is shown that the two histone octamers are almost perpendicular to each other, and the linker DNA in short lengths is almost straight. These findings could shed some light on the role of DNA elasticity in the chromatin structure.
So, W. Y.; Udagawa, T.; Kim, K. S.; Hong, S. W.; Kim, B. T.
2007-08-15
Simultaneous {chi}{sup 2} analyses previously made for elastic scattering and fusion cross section data for the {sup 6}Li+{sup 208}Pb system are extended to the {sup 7}Li+{sup 208}Pb system at near-Coulomb-barrier energies based on the extended optical model approach, in which the polarization potential is decomposed into direct reaction (DR) and fusion parts. Use is made of the double folding potential as a bare potential. It is found that the experimental elastic scattering and fusion data are well reproduced without introducing any normalization factor for the double folding potential and that both the DR and fusion parts of the polarization potential determined from the {chi}{sup 2} analyses satisfy separately the dispersion relation. Further, we find that the real part of the fusion portion of the polarization potential is attractive while that of the DR part is repulsive except at energies far below the Coulomb barrier energy. A comparison is made of the present results with those obtained from the coupled discretized continuum channels calculations and a previous study based on the conventional optical model with a double folding potential. We also compare the present results for the {sup 7}Li+{sup 208}Pb system with the analysis previously made for the {sup 6}Li+{sup 208}Pb system.
So, W. Y.; Udagawa, T.; Kim, K. S.; Hong, S. W.; Kim, B. T.
2007-02-15
Based on the extended optical model approach in which the polarization potential is decomposed into direct reaction (DR) and fusion parts, simultaneous {chi}{sup 2} analyses are performed for elastic scattering and fusion cross section data for the {sup 6}Li+{sup 208}Pb system at near-Coulomb-barrier energies. A folding potential is used as the bare potential. It is found that the real part of the resultant DR part of the polarization potential is repulsive, which is consistent with the results from the continuum discretized coupled channel (CDCC) calculations and the normalization factors needed for the folding potentials. Further, it is found that both DR and fusion parts of the polarization potential satisfy separately the dispersion relation.
Expression for the granular elastic energy.
Jiang, Yimin; Zheng, Hepeng; Peng, Zheng; Fu, Liping; Song, Shixiong; Sun, Qicheng; Mayer, Michael; Liu, Mario
2012-05-01
Granular solid hydrodynamics (GSH) is a broad-ranged continual mechanical description of granular media capable of accounting for static stress distributions, yield phenomena, propagation and damping of elastic waves, the critical state, shear band, and fast dense flow. An important input of GSH is an expression for the elastic energy needed to deform the grains. The original expression, though useful and simple, has some drawbacks. Therefore a slightly more complicated expression is proposed here that eliminates three of them: (1) The maximal angle at which an inclined layer of grains remains stable is increased from 26^{∘} to the more realistic value of 30^{∘}. (2) Depending on direction and polarization, transverse elastic waves are known to propagate at slightly different velocities. The old expression neglects these differences, the new one successfully reproduces them. (3) Most importantly, the old expression contains only the Drucker-Prager yield surface. The new one contains in addition those named after Coulomb, Lade-Duncan, and Matsuoka-Nakai-realizing each, and interpolating between them, by shifting a single scalar parameter. PMID:23004747
Velocity-dependent optical potential for neutron elastic scattering from 1 p -shell nuclei
NASA Astrophysics Data System (ADS)
Ghabar, I. N.; Jaghoub, M. I.
2015-06-01
Background: The conventional optical model is quite successful in describing the nucleon elastic scattering data from medium and heavy nuclei. However, its success in describing the light 1 p -shell nuclei is somewhat limited. The velocity-dependent optical potential resulted in a significant improvement in describing the elastic angular distributions for light nuclei in the low energy region. Purpose: To extend the formalism of the velocity-dependent potential to higher energies, and to assess its importance in describing neutron elastic scattering data from light 1 p -shell nuclei at high energies. Method: We fit the angular distribution data for neutron elastic scattering from 12C and 16O using (i) the velocity-dependent optical potential and (ii) the conventional optical potential. The results of the two models are then compared. At low energies, we compare our angular distribution fits with the fits of other works that exist in the literature. Furthermore, the total integrated cross sections in addition to the analyzing power are calculated using the velocity-dependent optical potential and compared to the experimental data. Results: The velocity-dependent potential resulted in significant improvements in describing the angular distributions particularly in the large-angle scattering region and for certain energy ranges. This model is important where the experimental data show structural effects from nuclear surface deformations, which are important in light nuclei. Furthermore, the calculated total elastic cross sections and analyzing power are in good agreement with the experimental data. Conclusions: The velocity-dependent potential gives rise to surface-peaked real terms in the optical model. Such terms account, at least partly, for the structural effects seen in the angular distribution data. The energy range over which the surface terms are needed is found to depend on the target nucleus. Other works that have introduced real surface terms in the optical
Hybrid Simulation Modeling to Estimate U.S. Energy Elasticities
NASA Astrophysics Data System (ADS)
Baylin-Stern, Adam C.
This paper demonstrates how an U.S. application of CIMS, a technologically explicit and behaviourally realistic energy-economy simulation model which includes macro-economic feedbacks, can be used to derive estimates of elasticity of substitution (ESUB) and autonomous energy efficiency index (AEEI) parameters. The ability of economies to reduce greenhouse gas emissions depends on the potential for households and industry to decrease overall energy usage, and move from higher to lower emissions fuels. Energy economists commonly refer to ESUB estimates to understand the degree of responsiveness of various sectors of an economy, and use estimates to inform computable general equilibrium models used to study climate policies. Using CIMS, I have generated a set of future, 'pseudo-data' based on a series of simulations in which I vary energy and capital input prices over a wide range. I then used this data set to estimate the parameters for transcendental logarithmic production functions using regression techniques. From the production function parameter estimates, I calculated an array of elasticity of substitution values between input pairs. Additionally, this paper demonstrates how CIMS can be used to calculate price-independent changes in energy-efficiency in the form of the AEEI, by comparing energy consumption between technologically frozen and 'business as usual' simulations. The paper concludes with some ideas for model and methodological improvement, and how these might figure into future work in the estimation of ESUBs from CIMS. Keywords: Elasticity of substitution; hybrid energy-economy model; translog; autonomous energy efficiency index; rebound effect; fuel switching.
Elastic Energy Transfer in Turbulence of Dilute Polymer Solution
NASA Astrophysics Data System (ADS)
Xi, Heng-Dong; Bodenschatz, Eberhard; Xu, Haitao
2012-11-01
We present an experimental study of the energy transfer in the bulk of a turbulent flow with small amount long-chain polymer additives. By varying the Reynolds numbers Rλ, Wissenberg number Wi and polymer concentration φ. We test quantitively the elastic theory proposed by de Gennes and Tabor (Europhys. Lett., 1986; Physica A, 1986). The rate of energy transfer by polymer elasticity as inferred from the theory is consistent with that measured from the second order Eulerian structure functions. The unknown parameter n in the theory, which represents the flow topology of the stretching field, is found to be nearly 1. Based on energy transfer rate balance, We propose an elastic length scale, rɛ, which describes the effect of polymer elasticity on turbulence energy cascade and captures the scale dependence of the elastic energy transfer rate. We are grateful to the Max Planck Society, the Alexander von Humboldt Foundation and the Deutsche Forschungsgemeinschaft for their support.
Low-energy elastic differential scattering of He/++/ by He.
NASA Technical Reports Server (NTRS)
Lam, S. K.; Doverspike, L. D.; Champion, R. L.
1973-01-01
Experimental results are developed for the relative elastic differential scattering of He(++) by He for collision energies in the range 4 equal to or less than E equal to or less than 75 eV. In the analysis of the data, semiclassical considerations are utilized, assuming that the dynamics of the scattering is governed solely by the B and E states of He2(++). It is shown that existing ab initio calculations for the intermolecular potentials predict differential cross sections which are not in particularly good agreement with the experimental data.
Elastic electron-deuteron scattering within a relativistic potential model
Khokhlov, N. A. Vakulyuk, A. A.
2015-01-15
Elastic electron-deuteron scattering was considered in the point form of relativistic quantum mechanics. Observables of this process and the dependence of the deuteron form factors on the 4-momentum transfer Q up to 8 fm{sup −1} were calculated. The nucleon-nucleon potentials used in the calculations included the Nijmegen potentials NijmI and NijmII, the Bonn potential CD-Bonn, and the Moscow potential involving forbidden states. A parametrization of the nucleon form factors that complies with present-day experimental results was used as input data. The results of the calculations that employ all of the above potential types describe experimental data at least up to Q ≈ 5 fm{sup −}1.
Elastic energy storage in the mantis shrimp's fast predatory strike.
Zack, T I; Claverie, T; Patek, S N
2009-12-01
Storage of elastic energy is key to increasing the power output of many biological systems. Mantis shrimp (Stomatopoda) must store considerable elastic energy prior to their rapid raptorial strikes; however, little is known about the dynamics and location of elastic energy storage structures in this system. We used computed tomography (CT) to visualize the mineralization patterns in Gonodactylaceus falcatus and high speed videography of Odontodactylus scyllarus to observe the dynamics of spring loading. Using a materials testing apparatus, we measured the force and work required to contract the elastic structures in G. falcatus. There was a positive linear correlation between contraction force and contraction distance; alternative model tests further supported the use of a linear model. Therefore, we modeled the system as a Hookean spring. The force required to fully compress the spring was positively correlated with body mass and appendage size, but the spring constant did not scale with body size, suggesting a possible role of muscle constraints in the scaling of this system. One hypothesized elastic storage structure, the saddle, only contributed approximately 11% of the total measured force, thus suggesting that primary site of elastic energy storage is in the mineralized ventral bars found in the merus segment of the raptorial appendages. Furthermore, the intact system exhibited 81% resilience and severing the saddle resulted in a non-significant reduction to 77% resilience. The remarkable shapes and mineralization patterns that characterize the mantis shrimp's raptorial appendage further reveal a highly integrated mechanical power amplification system based on exoskeletal elastic energy storage. PMID:19946078
Elastic Energy Partitioning in DNA Deformation and Binding to Proteins.
Teng, Xiaojing; Hwang, Wonmuk
2016-01-26
We study the elasticity of DNA based on local principal axes of bending identified from over 0.9-μs all-atom molecular dynamics simulations of DNA oligos. The calculated order parameters describe motion of DNA as an elastic rod. In 10 possible dinucleotide steps, bending about the two principal axes is anisotropic yet linearly elastic. Twist about the centroid axis is largely decoupled from bending, but DNA tends to overtwist for unbending beyond the typical range of thermal motion, which is consistent with experimentally observed twist-stretch coupling. The calculated elastic stiffness of dinucleotide steps yield sequence-dependent persistence lengths consistent with previous single-molecule experiments, which is further analyzed by performing coarse-grained simulations of DNA. Flexibility maps of oligos constructed from simulation also match with those from the precalculated stiffness of dinucleotide steps. These support the premise that base pair interaction at the dinucleotide-level is mainly responsible for the elasticity of DNA. Furthermore, we analyze 1381 crystal structures of protein-DNA complexes. In most structures, DNAs are mildly deformed and twist takes the highest portion of the total elastic energy. By contrast, in structures with the elastic energy per dinucleotide step greater than about 4.16 kBT (kBT: thermal energy), the major bending becomes dominant. The extensional energy of dinucleotide steps takes at most 35% of the total elastic energy except for structures containing highly deformed DNAs where linear elasticity breaks down. Such partitioning between different deformational modes provides quantitative insights into the conformational dynamics of DNA as well as its interaction with other molecules and surfaces.
Elastic Energy Partitioning in DNA Deformation and Binding to Proteins.
Teng, Xiaojing; Hwang, Wonmuk
2016-01-26
We study the elasticity of DNA based on local principal axes of bending identified from over 0.9-μs all-atom molecular dynamics simulations of DNA oligos. The calculated order parameters describe motion of DNA as an elastic rod. In 10 possible dinucleotide steps, bending about the two principal axes is anisotropic yet linearly elastic. Twist about the centroid axis is largely decoupled from bending, but DNA tends to overtwist for unbending beyond the typical range of thermal motion, which is consistent with experimentally observed twist-stretch coupling. The calculated elastic stiffness of dinucleotide steps yield sequence-dependent persistence lengths consistent with previous single-molecule experiments, which is further analyzed by performing coarse-grained simulations of DNA. Flexibility maps of oligos constructed from simulation also match with those from the precalculated stiffness of dinucleotide steps. These support the premise that base pair interaction at the dinucleotide-level is mainly responsible for the elasticity of DNA. Furthermore, we analyze 1381 crystal structures of protein-DNA complexes. In most structures, DNAs are mildly deformed and twist takes the highest portion of the total elastic energy. By contrast, in structures with the elastic energy per dinucleotide step greater than about 4.16 kBT (kBT: thermal energy), the major bending becomes dominant. The extensional energy of dinucleotide steps takes at most 35% of the total elastic energy except for structures containing highly deformed DNAs where linear elasticity breaks down. Such partitioning between different deformational modes provides quantitative insights into the conformational dynamics of DNA as well as its interaction with other molecules and surfaces. PMID:26638896
Low energy electron elastic reflection from solid surfaces
NASA Astrophysics Data System (ADS)
Starý, Vladimír.; Zemek, Josef
2004-09-01
Using our Monte-Carlo (MC) code, we calculated the ratio of the coefficients of elastic reflection of electrons from Si, SiO 2 and Au to those of Cu and Al in the electron energy range 0.2-1.0 and 1.5 keV (Au-Cu), respectively. The electron scattering was simulated by a single scattering model. For the MC calculations, we compared the elastic differential cross-sections calculated using a static field approximation with relativistic partial wave analysis on either the Thomas-Fermi-Dirac potential of free atoms (TFD model) or the Hartree-Fock-Wigner-Seitz (muffin-tin) potential of atoms in the solid state (HFWS model). The MC data were compared with the experimental values. For both models, reasonably good agreement for Si-Cu and SiO 2-Cu systems was found. In the Au-Cu system, better agreement was achieved using the TFD model. The addition of C in a surface interaction layer of 2-5 nm improves the agreement between simulated and experimental values for the Si-Al and Si-SiO 2 systems.
Low energy elastic electron scattering from CF3Br molecules.
Hargreaves, L R; Brunton, J R; Maddern, T M; Brunger, M J
2015-03-28
CF3Br is a potentially valuable precursor molecule for generating beams of gas phase Br radicals suitable for electron collisions studies. However, the utility of CF3Br for this purpose depends critically on the availability of sound scattering cross sections to allow the contribution of the precursor to be isolated within the total scattering signal. To this end, here we present elastic differential cross section (DCS) measurements for CF3Br at incident energies between 15 and 50 eV. Comparison of these DCSs to those from the only other available experimental study [Sunohara et al., J. Phys. B: At., Mol. Opt. Phys. 36, 1843 (2003)] and a Schwinger multichannel with pseudo potentials (SMCPPs) calculation [Bettega et al., J. Phys. B: At., Mol. Opt. Phys. 36, 1263 (2003)] shows generally a very good accord. Integral elastic and momentum transfer cross sections, derived from our DCSs, are also found to be in quite good agreement with the SMCPP results. PMID:25833582
Lateral density variations in elastic Earth models from an extended minimum energy approach
NASA Technical Reports Server (NTRS)
Sanchez, B. V.
1980-01-01
Kaula's minimum energy approach was extended to include the nonhydrostatic gravitational potential energy and the density perturbation field was obtained to degree and order eight. The depth profiles for the density perturbation show a stratification with density excesses and deficiencies alternating with depth. The addition of the gravitational potential energy in the minimization process does not change significantly the conclusions based on results for the minimum shear strain energy case, concerning the inability of the mantle to withstand the lateral loading elastically.
Optimization of directional elastic energy propagation
NASA Astrophysics Data System (ADS)
Andreassen, Erik; Chang, Hannah R.; Ruzzene, Massimo; Jensen, Jakob Søndergaard
2016-09-01
The aim of this paper is to demonstrate how topology optimization can be used to design a periodically perforated plate, in order to obtain a tailored anisotropic group velocity profile. The main method is demonstrated on both low and high frequency bending wave propagation in an aluminum plate, but is general in the sense that it could be used to design periodic structures with frequency dependent group velocity profiles for any kind of elastic wave propagation. With the proposed method the resulting design is manufacturable. Measurements on an optimized design compare excellently with the numerical results.
NASA Astrophysics Data System (ADS)
Hagino, K.
2009-05-01
We invert experimental data for heavy-ion fusion cross sections at energies well below the Coulomb barrier in order to directly determine the internucleus potential between the colliding nuclei. In contrast to the previous applications of the inversion formula, we explicitly take into account the effect of channel couplings on fusion reactions, by assuming that fusion cross sections at deep subbarrier energies are governed by the lowest barrier in the barrier distribution. The surface region of the internuclear potential is determined from quasi-elastic scattering at deep subbarrier energies, while the inner part is determined with the WKB formula. We apply this procedure to the 16O+144Sm and 16O+208Pb reactions, and find that the inverted internucleus potential are much thicker than phenomenological potentials.
Quasi-elastic nuclear scattering at high energies
NASA Technical Reports Server (NTRS)
Cucinotta, Francis A.; Townsend, Lawrence W.; Wilson, John W.
1992-01-01
The quasi-elastic scattering of two nuclei is considered in the high-energy optical model. Energy loss and momentum transfer spectra for projectile ions are evaluated in terms of an inelastic multiple-scattering series corresponding to multiple knockout of target nucleons. The leading-order correction to the coherent projectile approximation is evaluated. Calculations are compared with experiments.
Calculations of {sup 8}He+p elastic cross sections using a microscopic optical potential
Lukyanov, V. K.; Zemlyanaya, E. V.; Lukyanov, K. V.; Kadrev, D. N.; Antonov, A. N.; Gaidarov, M. K.; Massen, S. E.
2009-08-15
An approach to calculate microscopic optical potential with the real part obtained by a folding procedure and with the imaginary part inherent in the high-energy approximation is applied to study the {sup 8}He+p elastic-scattering data at energies of tens of MeV/nucleon. The neutron and proton density distributions obtained in different models for {sup 8}He are used in the calculations of the differential cross sections. The role of the spin-orbit potential is studied. Comparison of the calculations with the available experimental data on the elastic-scattering differential cross sections at beam energies of 15.7, 26.25, 32, 66, and 73 MeV/nucleon is performed. The problem of the ambiguities of the depths of each component of the optical potential is considered by means of the imposed physical criterion related to the known behavior of the volume integrals as functions of the incident energy. It is shown also that the role of the surface absorption is rather important, in particular for the lowest incident energies (e.g., 15.7 and 26.25 MeV/nucleon)
Intermediate energy proton-deuteron elastic scattering
NASA Technical Reports Server (NTRS)
Wilson, J. W.
1973-01-01
A fully symmetrized multiple scattering series is considered for the description of proton-deuteron elastic scattering. An off-shell continuation of the experimentally known twobody amplitudes that retains the exchange symmeteries required for the calculation is presented. The one boson exchange terms of the two body amplitudes are evaluated exactly in this off-shell prescription. The first two terms of the multiple scattering series are calculated explicitly whereas multiple scattering effects are obtained as minimum variance estimates from the 146-MeV data of Postma and Wilson. The multiple scattering corrections indeed consist of low order partial waves as suggested by Sloan based on model studies with separable interactions. The Hamada-Johnston wave function is shown consistent with the data for internucleon distances greater than about 0.84 fm.
Double Folding Potential of Different Interaction Models for 16O + 12C Elastic Scattering
NASA Astrophysics Data System (ADS)
Hamada, Sh.; Bondok, I.; Abdelmoatmed, M.
2016-08-01
The elastic scattering angular distributions for 16O + 12C nuclear system have been analyzed using double folding potential of different interaction models: CDM3Y1, CDM3Y6, DDM3Y1 and BDM3Y1. We have extracted the renormalization factor N r for the different concerned interaction models. Potential created by BDM3Y1 model of interaction has the shallowest depth which reflects the necessity to use higher renormalization factor. The experimental angular distributions for 16O + 12C nuclear system in the energy range 115.9-230 MeV exhibited unmistakable refractive features and rainbow phenomenon.
NASA Astrophysics Data System (ADS)
Basak, A. K.; Roy, P. K.; Hossain, S.; Abdullah, M. N. A.; Tariq, A. S. B.; Uddin, M. A.; Reichstein, I.; Malik, F. B.
2010-08-01
Experimental cross section (CS) and vector analyzing power (VAP) data of the 6Li-28Si elastic scattering at 22.8 MeV are analyzed in the coupled-channels (CC) and coupled discretized continuum channels (CDCC) methods. Non-monotonic (NM) 6Li and α potentials of microscopic origin are employed, respectively, in the CC calculations and to generate folding potentials for the CDCC calculations. The study demonstrates that the use of central NM potentials can generate an appropriate dynamic polarization potential (DPP) required to describe both the CS and VAP data without the necessity of renormalization. This also produces an effective spin-orbit (SO) potential to account for the iT11 data without the requirement of an additional static SO potential at the incident energy considered.
A Microscopic Optical Potential Approach to {sup 6,8}He+p Elastic Scattering
Lukyanov, V. K.; Zemlyanaya, E. V.; Lukyanov, K. V.; Kadrev, D. N.; Antonov, A. N.; Gaidarov, M. K.; Massen, S. E.
2009-08-26
A microscopic approach to calculate the optical potential (OP) with the real part obtained by a folding procedure and with the imaginary part inherent in the high-energy approximation (HEA) is applied to study the {sup 6,8}He+p elastic scattering data at energies of tens of MeV/N. The OP's and the cross sections are calculated using different models for the neutron and proton densities of {sup 6,8}He. The role of the spin-orbit (SO) potential and effects of the energy and density dependence of the effective NN forces are studied. Comparison of the calculations with the available experimental data on the elastic scattering differential cross sections at beam energies <100 MeV/N is performed and conclusions on the role of the aforesaid effects are made. It is shown that the present approach, which uses only parameters that renormalize the depths of the OP, can be applied along with other methods like that from the microscopic g-matrix description of the complex proton optical potential.
Do we understand elastic scattering up to LHC energies?
NASA Astrophysics Data System (ADS)
Soffer, Jacques
2013-04-01
The measurements of high energy ¯pp and pp elastic at ISR, SPS, and Tevatron colliders have provided usefull informations on the behavior of the scattering amplitude. A large step in energy domain is accomplished with the LHC collider presently running, giving a unique opportunity to improve our knowledge on the asymptotic regime of the elastic scattering amplitude and to verify the validity of our theoretical approach, to describe the total cross section σtot(s), the total elastic cross section σel(s), the ratio of the real to imaginary parts of the forward amplitude ρ(s) and the differential cross section dσ (s,t)/dt.
Energy distribution in disordered elastic networks
NASA Astrophysics Data System (ADS)
Plaza, Gustavo R.
2010-09-01
Disordered networks are found in many natural and artificial materials, from gels or cytoskeletal structures to metallic foams or bones. Here, the energy distribution in this type of networks is modeled, taking into account the orientation of the struts. A correlation between the orientation and the energy per unit volume is found and described as a function of the connectivity in the network and the relative bending stiffness of the struts. If one or both parameters have relatively large values, the struts aligned in the loading direction present the highest values of energy. On the contrary, if these have relatively small values, the highest values of energy can be reached in the struts oriented transversally. This result allows explaining in a simple way remodeling processes in biological materials, for example, the remodeling of trabecular bone and the reorganization in the cytoskeleton. Additionally, the correlation between the orientation, the affinity, and the bending-stretching ratio in the network is discussed.
Elastic and total cross sections for simple biomolecules in the intermediate energy range
NASA Astrophysics Data System (ADS)
Gupta, Dhanoj; Naghma, Rahla; Antony, Bobby
2015-09-01
The elastic and total cross sections for formaldehyde, acetaldehyde, acetone, 2-butanone and formamide are calculated using the spherical complex optical potential formalism in the intermediate energy range from 50 eV to 10 keV. These cross sections find application to various fields like radiation damage and biological sciences. The present results are compared with the available experimental and theoretical data and are found to give excellent agreement. The elastic cross sections reported for most of the targets in the present energy range are done for the first time. The energy dependence of the contribution of ionization and elastic cross section with respect to the total cross section and the correlation of total cross section with polarizability of the molecules are also studied.
Elastic and total cross sections for simple biomolecules in the intermediate energy range
Gupta, Dhanoj; Naghma, Rahla; Antony, Bobby
2015-09-15
The elastic and total cross sections for formaldehyde, acetaldehyde, acetone, 2-butanone and formamide are calculated using the spherical complex optical potential formalism in the intermediate energy range from 50 eV to 10 keV. These cross sections find application to various fields like radiation damage and biological sciences. The present results are compared with the available experimental and theoretical data and are found to give excellent agreement. The elastic cross sections reported for most of the targets in the present energy range are done for the first time. The energy dependence of the contribution of ionization and elastic cross section with respect to the total cross section and the correlation of total cross section with polarizability of the molecules are also studied.
Singular path-independent energy integrals for elastic bodies with thin elastic inclusions
NASA Astrophysics Data System (ADS)
Shcherbakov, V. V.
2016-06-01
An equilibrium problem for a two-dimensional homogeneous linear elastic body containing a thin elastic inclusion and an interfacial crack is considered. The thin inclusion is modeled within the framework of Euler-Bernoulli beam theory. An explicit formula for the first derivative of the energy functional with respect to the crack perturbation along the interface is presented. It is shown that the formulas for the derivative associated with translation and self-similar expansion of the crack are represented as path-independent integrals along smooth contour surrounding one or both crack tips. These path-independent integrals consist of regular and singular terms and are analogs of the well-known Eshelby-Cherepanov-Rice J-integral and Knowles-Sternberg M-integral.
NASA Astrophysics Data System (ADS)
Jablonski, A.; Salvat, F.; Powell, C. J.
2004-06-01
We have analyzed differential cross sections (DCSs) for the elastic scattering of electrons by neutral atoms that have been derived from two commonly used atomic potentials: the Thomas-Fermi-Dirac (TFD) potential and the Dirac-Hartree-Fock (DHF) potential. DCSs from the latter potential are believed to be more accurate. We compared DCSs for six atoms (H, Al, Ni, Ag, Au, and Cm) at four energies (100, 500, 1000, and 10 000 eV) from two databases issued by the National Institute of Standards and Technology in which DCSs had been obtained from the TFD and DHF potentials. While the DCSs from the two potentials had similar shapes and magnitudes, there can be pronounced deviations (up to 70%) for small scattering angles for Al, Ag, Au, and Cm. In addition, there were differences of up to 400% at scattering angles for which there were deep minima in the DCSs; at other angles, the differences were typically less than 20%. The DCS differences decreased with increasing electron energy. DCSs calculated from the two potentials were compared with measured DCSs for six atoms (He, Ne, Ar, Kr, Xe, and Hg) at energies between 50 eV and 3 keV. For Ar, the atom for which experimental data are available over the largest energy range there is good agreement between the measured DCSs and those calculated from the TFD and DHF potentials at 2 and 3 keV, but the experimental DCSs agree better with the DCSs from the DHF potential at lower energies. A similar trend is found for the other atoms. At energies less than about 1 keV, there are increasing differences between the measured DCSs and the DCSs calculated from the DHF potential. These differences were attributed to the neglect of absorption and polarizability effects in the calculations. We compare transport cross sections for H, Al, Ni, Ag, Au, and Cm obtained from the DCSs for each potential. For energies between 200 eV and 1 keV, the largest differences are about 20% (for H, Au, and Cm); at higher energies, the differences are
Elastic positron-cadmium scattering at low energies
Bromley, M. W. J.; Mitroy, J.
2010-05-15
The elastic and annihilation cross sections for positron-cadmium scattering are reported up to the positronium-formation threshold (at 2.2 eV). The low-energy phase shifts for the elastic scattering of positrons from cadmium were derived from the bound and pseudostate energies of a very large basis configuration-interaction calculation of the e{sup +}-Cd system. The s-wave binding energy is estimated to be 126{+-}42 meV, with a scattering length of A{sub scat}=(14.2{+-}2.1)a{sub 0}, while the threshold annihilation parameter, Z{sub eff}, was 93.9{+-}26.5. The p-wave phase shift exhibits a weak shape resonance that results in a peak Z{sub eff} of 91{+-}17 at a collision energy of about 490{+-}50 meV.
Gravitational potential as a source of earthquake energy
Barrows, L.; Langer, C.J.
1981-01-01
Some degree of tectonic stress within the earth originates from gravity acting upon density structures. The work performed by this "gravitational tectonics stress" must have formerly existed as gravitational potential energy contained in the stress-causing density structure. According to the elastic rebound theory (Reid, 1910), the energy of earthquakes comes from an elastic strain field built up by fairly continuous elastic deformation in the period between events. For earthquakes resulting from gravitational tectonic stress, the elastic rebound theory requires the transfer of energy from the gravitational potential of the density structures into an elastic strain field prior to the event. An alternate theory involves partial gravitational collapse of the stress-causing density structures. The earthquake energy comes directly from a net decrease in gravitational potential energy. The gravitational potential energy released at the time of the earthquake is split between the energy released by the earthquake, including work done in the fault zone and an increase in stored elastic strain energy. The stress associated with this elastic strain field should oppose further fault slip. ?? 1981.
Elastic energy of proteins and the stages of protein folding
NASA Astrophysics Data System (ADS)
Lei, J.; Huang, K.
2009-12-01
We propose a universal elastic energy for proteins, which depends only on the radius of gyration Rg and the residue number N. It is constructed using physical arguments based on the hydrophobic effect and hydrogen bonding. Adjustable parameters are fitted to data from the computer simulation of the folding of a set of proteins using the CSAW (conditioned self-avoiding walk) model. The elastic energy gives rise to scaling relations of the form Rg~Nν in different regions. It shows three folding stages characterized by the progression with exponents ν=3/5, 3/7, 2/5, which we identify as the unfolded stage, pre-globule, and molten globule, respectively. The pre-globule goes over to the molten globule via a break in behavior akin to a first-order phase transition, which is initiated by a sudden acceleration of hydrogen bonding.
Low-Energy Elastic Electron Scattering by Atomic Oxygen
NASA Technical Reports Server (NTRS)
Zatsarinny O.; Bartschat, K.; Tayal, S. S.
2006-01-01
The B-spline R-matrix method is employed to investigate the low-energy elastic electron scattering by atomic oxygen. Flexible non-orthogonal sets of radial functions are used to construct the target description and to represent the scattering functions. A detailed investigation regarding the dependence of the predicted partial and total cross sections on the scattering model and the accuracy of the target description is presented. The predicted angle-integrated elastic cross sections are in good agreement with experiment, whereas significant discrepancies are found in the angle-differential elastic cross sections near the forward direction. .The near-threshold results are found to strongly depend on the treatment of inner-core short-range correlation effects in the target description, as well as on a proper account of the target polarizability. A sharp increase in the elastic cross sections below 1 eV found in some earlier calculations is judged to be an artifact of an unbalanced description of correlation in the N-electron target structure and the (N+l)-electron-collision problems.
NASA Technical Reports Server (NTRS)
Tanaka, H.; Srivastava, S. K.; Chutjian, A.
1978-01-01
Using a crossed electron beam-molecular beam scattering geometry and a relative-flow technique, ratios of elastic differential cross sections of CO to those of He have been measured at electron impact energies of 3, 5, 7.5, 9.9, 15, 20, 30, 50, 75, and 100 eV. At each energy, an angular range of 15 to 130 deg has been covered. These ratios have been multiplied by previously known He elastic differential cross sections to obtain elastic differential cross sections for CO. Since pure rotational excitations were not resolved, the elastic differential cross sections are a sum of elastic and pure rotational excitations at room temperature. From a knowledge of differential cross sections (DCS), integral and momentum transfer cross sections have been calculated. Both the DCS and integral cross sections are compared at 50, 75, and 100 eV to a recent two-potential theory of e-molecule scattering. Present results show that the isoelectronic molecules CO and N2 have very similar magnitudes and shapes of their differential cross sections.
Elastic Free Energy Drives the Shape of Prevascular Solid Tumors
Mills, K. L.; Kemkemer, Ralf; Rudraraju, Shiva; Garikipati, Krishna
2014-01-01
It is well established that the mechanical environment influences cell functions in health and disease. Here, we address how the mechanical environment influences tumor growth, in particular, the shape of solid tumors. In an in vitro tumor model, which isolates mechanical interactions between cancer tumor cells and a hydrogel, we find that tumors grow as ellipsoids, resembling the same, oft-reported observation of in vivo tumors. Specifically, an oblate ellipsoidal tumor shape robustly occurs when the tumors grow in hydrogels that are stiffer than the tumors, but when they grow in more compliant hydrogels they remain closer to spherical in shape. Using large scale, nonlinear elasticity computations we show that the oblate ellipsoidal shape minimizes the elastic free energy of the tumor-hydrogel system. Having eliminated a number of other candidate explanations, we hypothesize that minimization of the elastic free energy is the reason for predominance of the experimentally observed ellipsoidal shape. This result may hold significance for explaining the shape progression of early solid tumors in vivo and is an important step in understanding the processes underlying solid tumor growth. PMID:25072702
Deuteron-proton elastic scattering at intermediate energies
Ladygina, N. B.
2008-12-15
The deuteron-proton elastic scattering has been studied in the multiple-scattering expansion formalism. Primary attention has been given to such relativistic problems as a deuteron wave function in a moving frame and transformation of spin states due to Wigner rotation. Parametrization of the nucleon-nucleon t matrix has been used to take the off-energy-shell effects into account. The vector, A{sub y}, and tensor, A{sub yy}, analyzing powers of the deuteron have been calculated at two deuteron kinetic energies: 395 and 1200 MeV. The obtained results are compared with the experimental data.
Energy distribution of elastically scattered electrons from double layer samples
NASA Astrophysics Data System (ADS)
Tőkési, K.; Varga, D.
2016-02-01
We present a theoretical description of the spectra of electrons elastically scattered from thin double layered Au-C samples. The analysis is based on the Monte Carlo simulation of the recoil and Doppler effects in reflection and transmission geometries of the scattering at a fixed angle of 44.3 ° and a primary energy of 40 keV. The relativistic correction is taken into account. Besides the experimentally measurable energy distributions the simulations give many partial distributions separately, depending on the number of elastic scatterings (single, and multiple scatterings of different types). Furthermore, we present detailed analytical calculations for the main parameters of the single scattering, taking into account both the ideal scattering geometry, i.e. infinitesimally small angular range, and the effect of the real, finite angular range used in the measurements. We show our results for intensity ratios, peak shifts and broadenings for four cases of measurement geometries and layer thicknesses. While in the peak intensity ratios of gold and carbon for transmission geometries were found to be in good agreement with the results of the single scattering model, especially large deviations were obtained in reflection geometries. The separation of the peaks, depending on the geometry and the thickness, generally smaller, and the peak width generally larger than it can be expected from the nominal values of the primary energy, scattering angle, and mean kinetic energy of the atoms. We also show that the peaks are asymmetric even for the case of the single scattering due to the finite solid angle. Finally, we present a qualitative comparison with the experimental data. We find our resulting energy distribution of elastically scattered electrons to be in good agreement with recent measurements.
Ahmad, I.; Alvi, M.A.
1983-12-01
We propose a semiphenomenological method of analysis for intermediate energy ..cap alpha..-nucleus elastic scattering experiments and demonstrate its usefulness by analyzing available elastic ..cap alpha..-nucleus scattering data at 1.37 GeV.
Frictional and elastic energy in gecko adhesive detachment.
Gravish, Nick; Wilkinson, Matt; Autumn, Kellar
2008-03-01
Geckos use millions of adhesive setae on their toes to climb vertical surfaces at speeds of over 1 m s(-1). Climbing presents a significant challenge for an adhesive since it requires both strong attachment and easy, rapid removal. Conventional pressure-sensitive adhesives are either strong and difficult to remove (e.g. duct tape) or weak and easy to remove (e.g. sticky notes). We discovered that the energy required to detach adhering tokay gecko setae (W(d)) is modulated by the angle (theta) of a linear path of detachment. Gecko setae resist detachment when dragged towards the animal during detachment (theta = 30 degrees ) requiring W(d) = 5.0+/-0.86(s.e.) J m(-2) to detach, largely due to frictional losses. This external frictional loss is analogous to viscous internal frictional losses during detachment of pressure-sensitive adhesives. We found that, remarkably, setae possess a built-in release mechanism. Setae acted as springs when loaded in tension during attachment and returned elastic energy when detached along the optimal path (theta=130 degrees ), resulting in W(d) = -0.8+/-0.12 J m(-2). The release of elastic energy from the setal shaft probably causes spontaneous release, suggesting that curved shafts may enable easy detachment in natural, and synthetic, gecko adhesives.
Nonperturbative QCD and elastic processes at CEBAF energies
Radyushkin, A.V. |
1994-04-01
The author outlines how one can approach nonperturbative aspects of the QCD dynamics studying elastic processes at energies accessible at upgraded CEBAF. The author`s point is that, in the absence of a complete theory of the nonperturbative effects, a possible way out is based on a systematic use of the QCD factorization procedure which separates theoretically understood ({open_quotes}known{close_quotes}) short-distance effects and nonperturbative ({open_quotes}unknown{close_quotes}) long-distance ones. The latter include hadronic distribution amplitudes, soft components of hadronic form factors etc. Incorporating the QCD sum rule version of the QCD factorization approach, one can relate these nonperturbative functions to more fundamental objects, vacuum condensates, which accumulate information about the nonperturbative structure of the QCD vacuum. The emerging QCD sum rule picture of hadronic form factors is characterized by a dominant role of essentially nonperturbative effects in the few GeV region, with perturbative mechanisms starting to show up for momentum transfers Q{sup 2} closer to 10 GeV{sup 2} and higher. Thus, increasing CEBAF energy provides a unique opportunity for a precision study of interplay between the perturbative and nonperturbative phenomena in the QCD description of elastic processes.
NASA Astrophysics Data System (ADS)
Yu, N.; Zhang, H. Q.; Jia, H. M.; Zhang, S. T.; Ruan, M.; Yang, F.; Wu, Z. D.; Xu, X. X.; Bai, C. L.
2010-07-01
The elastic scattering angular distributions of the weakly bound 9Be projectile from 208Pb and 209Bi have been measured for 14 beam energies near the threshold from 37 to 50 MeV. The parameters of the optical potential are extracted by means of phenomenological optical model analysis with PTOLEMY. Both of the systems show unusual potential behavior in the vicinity of the Coulomb barrier that the strength of the imaginary (absorptive) part of the potential is increasing (rather than decreasing) with decreasing energy, which is quite different from the results of some previous reports. This unusual threshold phenomenon indicates that the breakup channel is strongly coupled with the elastic channel and has obvious effects on the optical potential. The analyses also show that high precision elastic scattering angular distributions, especially those below the Coulomb barrier, are very important for extracting correct threshold behavior of the optical potential.
Elastic scattering of {sup 9}Li on {sup 208}Pb at energies around the Coulomb barrier
Cubero, M.; Fernandez-Garcia, J. P.; Alvarez, M. A. G.; Lay, J. A.; Moro, A. M.; Acosta, L.; Martel, I.; Sanchez-Benitez, A. M.; Alcorta, M.; Borge, M. J. G.; Tengblad, O.; Buchmann, L.; Shotter, A.; Walden, P.; Diget, D. G.; Fulton, B.; Fynbo, H. O. U.; Galaviz, D.; Gomez-Camacho, J.; Mukha, I.
2011-10-28
We have studied the dynamical effects of the halo structure of {sup 11}Li on the scattering on heavy targets at energies around the Coulomb barrier. This experiment was performed at ISAC-II at TRIUMF with a world record in production of the post-accelerated {sup 11}Li beam. As part of this study we report here on the first measurement of the elastic cross section of the core nucleus, i.e. {sup 9}Li on {sup 208}Pb, at energies around the Coulomb barrier. A preliminary optical model analysis has been performed in order to extract a global optical potential to describe the measured angular distributions.
NASA Astrophysics Data System (ADS)
Rassoulinejad-Mousavi, Seyed Moein; Mao, Yijin; Zhang, Yuwen
2016-06-01
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since investigations on the mechanical behavior of materials at micro/nanoscale have been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum, and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology, as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12, and C44, were found for Cu, Al, and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including bulk modulus, shear modulus, and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials that were fitted for a specific compound may not necessarily work accurately for all the existing pure species. Tabulated results in this paper might be used as a benchmark to increase assurance of using the interatomic potential that was designated for a problem.
Anchoring energy and orientational elasticity of a ferroelectric liquid crystal
Kaznacheev, A. V.; Pozhidaev, E. P.
2012-06-15
The dielectric susceptibility of a helix-free ferroelectric liquid crystal layer has been experimentally and theoretically studied as a function of the layer thickness. The investigation has been performed on the inner branch of the polarization hysteresis loop, in the region of a linear dependence of the polarization on the electric field. The experimental results are explained using the notion of effective layer thickness, which involves the characteristic distance {xi} over which the orienting effect of interfaces is operative. Comparison of the experimental data and theoretical results made it possible to estimate this distance as {xi} = 41 {mu}m and evaluate the anchoring energy (W = 2.8 Multiplication-Sign 10{sup -3}-1.1 Multiplication-Sign 10{sup -2} J/m{sup 2}) and the intralayer elastic constant (K Double-Prime Almost-Equal-To 1 Multiplication-Sign 10{sup -8}-3 Multiplication-Sign 10{sup -7} N).
Effect of Surface Elasticity on the Piezoelectric Potential of a Bent ZnO Nanowire
NASA Astrophysics Data System (ADS)
Yao, Haiyan; Yun, Guohong; Bai, Narsu; Li, Jiangang
2012-07-01
The influence of surface elasticity on the piezoelectric potential distribution of a deformed ZnO nanowire is investigated by the effective Young's modulus based upon elastic and piezoelectric theory. When the nanowire in radius 25 nm subjects to an lateral applied force 5 nN, the maximum piezoelectric potential of the nanowire we derived is about 13.8 mV, which approaches much more closely to the experiment measurement value (˜10 mV) [Z. L. Wang and J. H. Song: Science 312 (2006) 242]. Moreover, a comprehensive analysis of maximum piezoelectric potential between the cases with and without the effect of surface elasticity is analyzed. The results show that the values of piezoelectric potential generated in ZnO nanowires are decreased due to the surface stiffening. From the theoretical analysis, the effect of surface elasticity has a significant impact on the piezoelectric potential for a bent ZnO nanowire, actually it reduces the gap between theoretical estimation and experiment measurements.
Mukherjee, A.; Hinde, D. J.; Dasgupta, M.; Newton, J. O.; Butt, R. D.; Hagino, K.
2007-04-15
A precise fusion excitation function has been measured for the {sup 12}C+{sup 208}Pb reaction at energies around the barrier, allowing the fusion barrier distribution to be extracted. The fusion cross sections at high energies differ significantly from existing fusion data. Coupled reaction channels calculations have been carried out with the code FRESCO. A bare potential previously claimed to uniquely describe a wide range of {sup 12}C+{sup 208}Pb near-barrier reaction channels failed to reproduce the new fusion data. The nuclear potential diffuseness of 0.95 fm which fits the fusion excitation function over a broad energy range fails to reproduce the elastic scattering. A diffuseness of 0.55 fm reproduces the fusion barrier distribution and elastic scattering data, but significantly overpredicts the fusion cross sections at high energies. This may be due to physical processes not included in the calculations. To constrain calculations, it is desirable to have precisely measured fusion cross sections, especially at energies around the barrier.
Elastic energy loss and longitudinal straggling of a hard jet
Majumder, A.
2009-09-15
The elastic energy loss encountered by jets produced in deep-inelastic scattering (DIS) off a large nucleus is studied in the collinear limit. In close analogy to the case of (nonradiative) transverse momentum broadening, which is dependent on the medium transport coefficient q, a class of medium enhanced higher twist operators which contribute to the nonradiative loss of the forward light-cone momentum of the jet (q{sup -}) are identified and the leading correction in the limit of asymptotically high q{sup -} is isolated. Based on these operator products, a new transport coefficient e is motivated which quantifies the energy loss per unit length encountered by the hard jet. These operator products are then computed, explicitly, in the case of a similar hard jet traversing a deconfined quark-gluon plasma (QGP) in the hard-thermal-loop (HTL) approximation. This is followed by an evaluation of subleading contributions which are suppressed by the inverse light-cone momentum q{sup -}, which yields the longitudinal 'straggling', i.e., a slight change in light cone momentum due to the Brownian propagation through a medium with a fluctuating color field.
NASA Astrophysics Data System (ADS)
Farin, Maxime; Mangeney, Anne; Rosny, Julien de; Toussaint, Renaud; Sainte-Marie, Jacques; Shapiro, Nikolaï M.
2016-02-01
Estimating the energy lost in elastic waves during an impact is an important problem in seismology and in industry. We propose three complementary methods to estimate the elastic energy radiated by bead impacts on thin plates and thick blocks from the generated vibration. The first two methods are based on the direct wave front and are shown to be equivalent. The third method makes use of the diffuse regime. These methods are tested for laboratory experiments of impacts and are shown to give the same results, with error bars of 40 percent and 300 percent for impacts on a smooth plate and on a rough block, respectively. We show that these methods are relevant to establish the energy budget of an impact. On plates of glass and PMMA, the radiated elastic energy increases from 2 percent to almost 100 percent of the total energy lost as the bead diameter approaches the plate thickness. The rest of the lost energy is dissipated by viscoelasticity. For beads larger than the plate thickness, plastic deformation occurs and reduces the amount of energy radiated in the form of elastic waves. On a concrete block, the energy dissipation during the impact is principally inelastic because only 0.2-2 percent of the energy lost by the bead is transported by elastic waves. The radiated elastic energy estimated with the presented methods is quantitatively validated by Hertz's model of elastic impact.
Low-energy electron elastic scattering cross sections for excited Au and Pt atoms
NASA Astrophysics Data System (ADS)
Felfli, Zineb; Eure, Amanda R.; Msezane, Alfred Z.; Sokolovski, Dmitri
2010-05-01
Electron elastic total cross sections (TCSs) and differential cross sections (DCSs) in both impact energy and scattering angle for the excited Au and Pt atoms are calculated in the electron impact energy range 0 ⩽ E ⩽ 4.0 eV. The cross sections are found to be characterized by very sharp long-lived resonances whose positions are identified with the binding energies of the excited anions formed during the collisions. The recent novel Regge-pole methodology wherein is embedded through the Mulholland formula the electron-electron correlations is used together with a Thomas-Fermi type potential incorporating the crucial core-polarization interaction for the calculations of the TCSs. The DCSs are evaluated using a partial wave expansion. The Ramsauer-Townsend minima, the shape resonances and the binding energies of the excited Au - and Pt - anions are extracted from the cross sections, while the critical minima are determined from the DCSs.
Alaska's renewable energy potential.
Not Available
2009-02-01
This paper delivers a brief survey of renewable energy technologies applicable to Alaska's climate, latitude, geography, and geology. We first identify Alaska's natural renewable energy resources and which renewable energy technologies would be most productive. e survey the current state of renewable energy technologies and research efforts within the U.S. and, where appropriate, internationally. We also present information on the current state of Alaska's renewable energy assets, incentives, and commercial enterprises. Finally, we escribe places where research efforts at Sandia National Laboratories could assist the state of Alaska with its renewable energy technology investment efforts.
Eng, Carolyn M; Arnold, Allison S; Biewener, Andrew A; Lieberman, Daniel E
2015-08-01
This study examines whether the human iliotibial band (ITB) is specialized for elastic energy storage relative to the chimpanzee fascia lata (FL). To quantify the energy storage potential of these structures, we created computer models of human and chimpanzee lower limbs based on detailed anatomical dissections. We characterized the geometry and force-length properties of the FL, tensor fascia lata (TFL) and gluteus maximus (GMax) in four chimpanzee cadavers based on measurements of muscle architecture and moment arms about the hip and knee. We used the chimp model to estimate the forces and corresponding strains in the chimp FL during bipedal walking, and compared these data with analogous estimates from a model of the human ITB, accounting for differences in body mass and lower extremity posture. We estimate that the human ITB stores 15- to 20-times more elastic energy per unit body mass and stride than the chimp FL during bipedal walking. Because chimps walk with persistent hip flexion, the TFL and portions of GMax that insert on the FL undergo smaller excursions (origin to insertion) than muscles that insert on the human ITB. Also, because a smaller fraction of GMax inserts on the chimp FL than on the human ITB, and thus its mass-normalized physiological cross-sectional area is about three times less in chimps, the chimp FL probably transmits smaller muscle forces. These data provide new evidence that the human ITB is anatomically derived compared with the chimp FL and potentially contributes to locomotor economy during bipedal locomotion.
NASA Technical Reports Server (NTRS)
Malu, M.; Tien, J. K.
1975-01-01
The effect of elastic modulus and the temperature dependence of elastic modulus on creep activation energies for an oxide dispersion strengthened nickel-base superalloy are investigated. This superalloy is commercially known as Inconel Alloy MA 753, strengthened both by gamma-prime precipitates and by yttria particles. It is shown that at intermediate temperatures, say below 1500 F, where elastic modulus is weakly dependent on temperature, the modulus correction term to creep activation energy is small. Accordingly, modulus corrections are insignificant for the superalloy considered, which shows high apparent creep activation energies at this temperature. On the contrary, at very high temperatures, the elastic modulus correction term can be significant, thus reducing the creep activation energy to that of vacancy self-diffusion. In order to obtain high-temperature creep resistance, a high-value elastic modulus with a weak dependence on temperature is required.
NASA Astrophysics Data System (ADS)
Oh, Ju-Won; Alkhalifah, Tariq
2016-07-01
Multi-parameter full waveform inversion (FWI) applied to an elastic orthorhombic model description of the subsurface requires in theory a nine-parameter representation of each pixel of the model. Even with optimal acquisition on the Earth surface that includes large offsets, full azimuth, and multi component sensors, the potential for tradeoff between the elastic orthorhombic parameters are large. The first step to understanding such trade-off is analysing the scattering potential of each parameter, and specifically, its scattering radiation patterns. We investigate such radiation patterns for diffraction and for scattering from a horizontal reflector considering a background isotropic model. The radiation patterns show considerable potential for trade-off between the parameters and the potentially limited resolution in their recovery. The radiation patterns of C11, C22 and C33 are well separated so that we expect to recover these parameters with limited trade-offs. However, the resolution of their recovery represented by recovered range of model wavenumbers varies between these parameters. We can only invert for the short wavelength components (reflection) of C33 while we can mainly invert for the long wavelength components (transmission) of the elastic coefficients C11 and C22 if we have large enough offsets. The elastic coefficients C13, C23 and C12 suffer from strong trade-offs with C55, C44 and C66, respectively. The trade-offs between C13 and C55, as well as C23 and C44, can be partially mitigated if we acquire P-SV and SV-SV waves. However, to reduce the trade-offs between C12 and C66, we require credible SH-SH waves. The analytical radiation patterns of the elastic constants are supported by numerical gradients of these parameters.
NASA Astrophysics Data System (ADS)
Oh, Ju-Won; Alkhalifah, Tariq
2016-09-01
Multiparameter full waveform inversion (FWI) applied to an elastic orthorhombic model description of the subsurface requires in theory a nine-parameter representation of each pixel of the model. Even with optimal acquisition on the Earth surface that includes large offsets, full azimuth, and multicomponent sensors, the potential for trade-off between the elastic orthorhombic parameters are large. The first step to understanding such trade-off is analysing the scattering potential of each parameter, and specifically, its scattering radiation patterns. We investigate such radiation patterns for diffraction and for scattering from a horizontal reflector considering a background isotropic model. The radiation patterns show considerable potential for trade-off between the parameters and the potentially limited resolution in their recovery. The radiation patterns of C11, C22, and C33 are well separated so that we expect to recover these parameters with limited trade-offs. However, the resolution of their recovery represented by recovered range of model wavenumbers varies between these parameters. We can only invert for the short wavelength components (reflection) of C33 while we can mainly invert for the long wavelength components (transmission) of the elastic coefficients C11 and C22 if we have large enough offsets. The elastic coefficients C13, C23, and C12 suffer from strong trade-offs with C55, C44, and C66, respectively. The trade-offs between C13 and C55, as well as C23 and C44, can be partially mitigated if we acquire P-SV and SV-SV waves. However, to reduce the trade-offs between C12 and C66, we require credible SH-SH waves. The analytical radiation patterns of the elastic constants are supported by numerical gradients of these parameters.
Dynamics of energy exchange in model samples subjected to elastic and electromagnetic impacts
NASA Astrophysics Data System (ADS)
Avagimov, A. A.; Zeigarnik, V. A.; Okunev, V. I.
2011-10-01
The effects of elastic and electromagnetic (EM) fields are studied as an additional factor of energy exchange in the process of the deformation of a heterogeneous medium. The threshold value of initiating energy, Ktr( kp), relative to the current relaxation process is quantitatively estimated. It is shown that the estimated energy impacts below the threshold can initiate relaxation of local structural stresses and, thus, reduce the risk of a macrofracture. In a seismically active region, a similar scenario of initiation of dynamic development is considered in the local zones of potential sources of earthquakes. The possibility to determine the location, the time, and the intensity of the initiating EM impact is considered. From the experiments, the coefficient of electromechanical conversion is calculated.
The elastic energy and character of quakes in solid stars and planets
NASA Technical Reports Server (NTRS)
Pines, D.; Shaham, J.
1972-01-01
The quadrupolar mechanical energy of a rotating axially symmetric solid planet (with or without a liquid interior) is calculated using methods previously developed for neutron stars in which an elastic reference tensor is introduced to describe the build-up of elastic energy in the star. The basic parameters of the theory (the gravitational energy A and elastic energy B) depend upon the internal structure of the planet and may be calculated from specific planetary models. Explicit expressions are obtained for the Love numbers, and for the planetary wobble frequency. The theory provides a simple relationship between changes in shape or axis of figure of the planet and elastic energy release. The theory is extended to describe the Earth by taking into account isostasy, triaxiality and the observed lithospheric configuration.
Kangaroo rat locomotion: design for elastic energy storage or acceleration?
Biewener, A A; Blickhan, R
1988-11-01
Mechanical stresses (force/cross-sectional area) acting in muscles, tendons and bones of the hindlimbs of kangaroo rats (Dipodomys spectabilis) were calculated during steady-speed hops and vertical jumps. Stresses were determined from both high-speed ciné films (light and X-ray) and force plate recordings, as well as from in vivo tendon force recordings. Stresses in each hindlimb support element during hopping (1.6-3.1 m s-1) were generally only 33% of those acting during jumping (greater than or equal to 40 cm height): ankle extensor muscles, 80 +/- 12 (S.D.) versus 297 +/- 42 kPa; ankle extensor tendons, 7.9 +/- 1.5 versus 32.7 +/- 4.8 MPa; tibia, -29 +/- 5 versus -110 +/- 25 MPa (all values are for hopping versus jumping). The magnitude of stress in each structure during these locomotor activities was similarly matched to the strength of each element, so that a consistent safety factor to failure is achieved for the hindlimb as a whole (1.5-2.0). The large stresses during jumping were correlated with a three-fold increase in ground reaction forces exerted on the ground compared with the fastest steady hopping speeds. We conclude that, for its size, the kangaroo rat has disproportionately large hindlimb muscles, tendons and bones to withstand the large forces associated with rapid acceleration to avoid predation, which limits their ability to store and recover elastic strain energy. Middle ear morphology and behavioural observations of kangaroo rats jumping vertically to avoid predation by owls and rattlesnakes support this view.
Phenomenological optical potential analysis of proton-carbon elastic scattering at 200 MeV
NASA Technical Reports Server (NTRS)
Bidasaria, H. B.; Townsend, L. W.
1982-01-01
Differential cross sections for 200 MeV protons elastically scattered from C-12 were analyzed utilizing a local, complex, spin-dependent optical potential with a harmonic well radial dependence. Analyses were performed using the WKB and eikonal approximations. For the latter, first-order corrections to he phase shifts were incorporated to account for the spin-orbit contribution. Large disagreement between theory and experiment was observed when the usual Thomas form for the spin-orbit potential was utilized. Substantial improvement was obtained by allowing the parameters in the central and spin-orbit potential terms to vary independently.
Biaxial load effects on the crack border elastic strain energy and strain energy rate
NASA Technical Reports Server (NTRS)
Eftis, J.; Subramonian, N.; Liebowitz, H.
1977-01-01
The validity of the singular solution (first term of a series representation) is investigated for the crack tip stress and displacement field in an infinite sheet with a flat line crack with biaxial loads applied to the outer boundaries. It is shown that if one retains the second contribution to the series approximations for stress and displacement in the calculation of the local elastic strain energy density and elastic strain energy rate in the crack border region, both these quantities have significant biaxial load dependency. The value of the J-integral does not depend on the presence of the second term of the series expansion for stress and displacement. Thus J(I) is insensitive to the presence of loads applied parallel to the plane of the crack.
Parton-parton elastic scattering and rapidity gaps at SSC and LHC energies
Duca, V.D.
1993-08-01
The theory of the perturbative pomeron, due to Lipatov and collaborators, is used to compute the probability of observing parton-parton elastic scattering and rapidity gaps between jets in hadron collisions at SSC and LHC energies.
Curve crossing for low-energy elastic scattering of He/+/ by Ne.
NASA Technical Reports Server (NTRS)
Bobbio, S. M.; Doverspike, L. D.; Champion, R. L.
1973-01-01
The perturbation seen in the experimental differential elastic-scattering cross section for the 40-eV He/+/ + Ne system has been attributed to a single crossing of two intermolecular potential-energy curves. A new theoretical treatment of the curve-crossing problem, namely, that of Delos and Thorson, is employed to obtain the crossing probabilities and phases associated with the crossing. These are determined by utilizing ab initio potentials involved in the crossing and are further used in a partial-wave calculation of the cross section, which is compared with our experiment. The origin of the oscillatory structure observed in the differential cross section is discussed in semiclassical terms by defining the problem in terms of two pseudo-deflection-functions. A rainbow effect is shown to be related to a particular feature (a maximum rather than a minimum) of these deflection functions.
Low energy elastic electron scattering from CF{sub 3}Br molecules
Hargreaves, L. R.; Brunton, J. R.; Maddern, T. M.; Brunger, M. J.
2015-03-28
CF{sub 3}Br is a potentially valuable precursor molecule for generating beams of gas phase Br radicals suitable for electron collisions studies. However, the utility of CF{sub 3}Br for this purpose depends critically on the availability of sound scattering cross sections to allow the contribution of the precursor to be isolated within the total scattering signal. To this end, here we present elastic differential cross section (DCS) measurements for CF{sub 3}Br at incident energies between 15 and 50 eV. Comparison of these DCSs to those from the only other available experimental study [Sunohara et al., J. Phys. B: At., Mol. Opt. Phys. 36, 1843 (2003)] and a Schwinger multichannel with pseudo potentials (SMCPPs) calculation [Bettega et al., J. Phys. B: At., Mol. Opt. Phys. 36, 1263 (2003)] shows generally a very good accord. Integral elastic and momentum transfer cross sections, derived from our DCSs, are also found to be in quite good agreement with the SMCPP results.
Eng, Carolyn M; Arnold, Allison S; Biewener, Andrew A; Lieberman, Daniel E
2015-08-01
This study examines whether the human iliotibial band (ITB) is specialized for elastic energy storage relative to the chimpanzee fascia lata (FL). To quantify the energy storage potential of these structures, we created computer models of human and chimpanzee lower limbs based on detailed anatomical dissections. We characterized the geometry and force-length properties of the FL, tensor fascia lata (TFL) and gluteus maximus (GMax) in four chimpanzee cadavers based on measurements of muscle architecture and moment arms about the hip and knee. We used the chimp model to estimate the forces and corresponding strains in the chimp FL during bipedal walking, and compared these data with analogous estimates from a model of the human ITB, accounting for differences in body mass and lower extremity posture. We estimate that the human ITB stores 15- to 20-times more elastic energy per unit body mass and stride than the chimp FL during bipedal walking. Because chimps walk with persistent hip flexion, the TFL and portions of GMax that insert on the FL undergo smaller excursions (origin to insertion) than muscles that insert on the human ITB. Also, because a smaller fraction of GMax inserts on the chimp FL than on the human ITB, and thus its mass-normalized physiological cross-sectional area is about three times less in chimps, the chimp FL probably transmits smaller muscle forces. These data provide new evidence that the human ITB is anatomically derived compared with the chimp FL and potentially contributes to locomotor economy during bipedal locomotion. PMID:26026035
Nicoli, M. P.; Haas, F.; Freeman, R. M.; Szilner, S.; Basrak, Z.; Morsad, A.; Satchler, G. R.; Brandan, M. E.
2000-03-01
Detailed measurements of the elastic scattering of {sup 16}O ions from {sup 12}C have been carried out at seven energies from 62 to 124 MeV, at center-of-mass angles from about 10 degree sign to about 145 degree sign . A coherent optical model analysis of these data has been performed using both the Woods-Saxon and the folding-model potentials. The extracted results are consistent with analyses of data at higher energies for this and similar light heavy-ion systems. Some model-independent spline forms for the real potentials were also investigated. (c) 2000 The American Physical Society.
Price Elasticities for Energy Use in Buildings of the United States
2014-01-01
Energy demand tends to be responsive to changes in energy prices, a concept in economics known as price elasticity. Generally, an increase in a fuel price causes users to use less of that fuel or switch to a different fuel. The extent to which each of these changes takes place is of high importance to stakeholders in the energy sector and especially in energy planning. The purpose of this analysis is to determine fuel-price elasticities in stationary structures, particularly in the residential and commercial sectors.
Variation of the energy release rate as a crack approaches and passes through an elastic inclusion
NASA Technical Reports Server (NTRS)
Li, Rongshun; Chudnovsky, A.
1993-01-01
The variation of the energy release rate (ERP) at the tip of a crack penetrating an elastic inclusion is analyzed using an approach involving modeling the random array of microcracks or other defects by an elastic inclusion with effective elastic properties. Computations are carried out using a finite element procedure. The eight-noded isoparametric serendipity element with the shift of the midpoint to the quarter-point is used to simulate the singularity at the crack tip, and the crack growth is accommodated by implementing a mesh regeneration technique. The ERP values were calculated for various crack tip positions which simulate the process of the crack approaching and penetrating the inclusion.
The curvature elastic-energy function of the lipid-water cubic mesophase
NASA Astrophysics Data System (ADS)
Chung, Hesson; Caffrey, Martin
1994-03-01
CELL and lipid membranes are able to bend, as manifested during membrane fusion and the formation of non-lamellar lyotropic mesopbases in water. But there is an energy cost to bending of lipid layers, called the curvature elastic energy. Although the functional form of this energy is known1, a complete quantitative knowledge of the curvature elastic energy, which is central to predicting the relative stability of the large number of phases that lipid membranes can adopt, has been lacking. Here we use X-ray synchrotron diffraction measurements of the variation of lattice parameter with pressure and temperature for the periodic Ia3d (Q230) cubic phase of hydrated monoolein to calculate the complete curvature elastic-energy function for the lipid cubic mesophase. This allows us to predict the stabilities of different cubic and lamellar phases for this system as a function of composition.
NASA Astrophysics Data System (ADS)
Tőkési, K.; Varga, D.; Berényi, Z.
2015-07-01
We present results of theoretical and experimental studies of the spectra of electrons backscattered elastically from polyethylene in the primary energy range between 1 and 5 keV. The experiments were performed using a high energy resolution electron spectroscopy. The theoretical interpretation is based on a Monte Carlo simulation of the recoil and Doppler effects. The separation between the carbon and hydrogen peak in the energy distributions is shown as a function of the primary electron energy. The simulations give many partial distributions separately, depending on the number of elastic scatterings (single, and multiple scatterings of different types). We show our results for intensity ratios, peak shifts and broadenings. We also present detailed analytical calculations for the main parameters of a single scattering. Finally, we present a qualitative comparison with the experimental data. We find our resulting energy distribution of elastically scattered electrons to be in good agreement with our measurements.
Sun, Qicheng; Jin, Feng; Wang, Guangqian; Song, Shixiong; Zhang, Guohua
2015-01-01
Mesoscopic structures form in dense granular materials due to the self-organisation of the constituent particles. These structures have internal structural degrees of freedom in addition to the translational degree of freedom. The resultant granular elasticity, which exhibits intrinsic variations and inevitable relaxation, is a key quantity that accounts for macroscopic solid- or fluid-like properties and the transitions between them. In this work, we propose a potential energy landscape (PEL) with local stable basins and low elastic energy barriers to analyse the nature of granular elasticity. A function for the elastic energy density is proposed for stable states and is further calibrated with ultrasonic measurements. Fluctuations in the elastic energy due to the evolution of internal structures are proposed to describe a so-called configuration temperature Tc as a counterpart of the classical kinetic granular temperature Tk that is attributed to the translational degrees of freedom. The two granular temperatures are chosen as the state variables, and a fundamental equation is established to develop non-equilibrium thermodynamics for granular materials. Due to the relatively low elastic energy barrier in the PEL, granular elasticity relaxes more under common mechanical loadings, and a simple model based on mean-field theory is developed to account for this behaviour. PMID:25951049
Konow, Nicolai; Roberts, Thomas J
2015-04-01
During downhill running, manoeuvring, negotiation of obstacles and landings from a jump, mechanical energy is dissipated via active lengthening of limb muscles. Tendon compliance provides a 'shock-absorber' mechanism that rapidly absorbs mechanical energy and releases it more slowly as the recoil of the tendon does work to stretch muscle fascicles. By lowering the rate of muscular energy dissipation, tendon compliance likely reduces the risk of muscle injury that can result from rapid and forceful muscle lengthening. Here, we examine how muscle-tendon mechanics are modulated in response to changes in demand for energy dissipation. We measured lateral gastrocnemius (LG) muscle activity, force and fascicle length, as well as leg joint kinematics and ground-reaction force, as turkeys performed drop-landings from three heights (0.5-1.5 m centre-of-mass elevation). Negative work by the LG muscle-tendon unit during landing increased with drop height, mainly owing to greater muscle recruitment and force as drop height increased. Although muscle strain did not increase with landing height, ankle flexion increased owing to increased tendon strain at higher muscle forces. Measurements of the length-tension relationship of the muscle indicated that the muscle reached peak force at shorter and likely safer operating lengths as drop height increased. Our results indicate that tendon compliance is important to the modulation of energy dissipation by active muscle with changes in demand and may provide a mechanism for rapid adjustment of function during deceleration tasks of unpredictable intensity. PMID:25716796
Contribution to the theory of tidal oscillations of an elastic earth. External tidal potential
NASA Technical Reports Server (NTRS)
Musen, P.
1974-01-01
The differential equations of the tidal oscillations of the earth were established under the assumption that the interior of the earth is laterally inhomogeneous. The theory was developed using vectorial and dyadic symbolism to shorten the exposition and to reduce the differential equations to a symmetric form convenient for programming and for numerical integration. The formation of tidal buldges on the surfaces of discontinuity and the changes in the internal density produce small periodic variations in the exterior geopotential which are reflected in the motion of artificial satellites. The analoques of Love elastic parameters in the expansion of exterior tidal potential reflect the asymmetric and inhomogeneous structure of the interior of the earth.
LHC Physics Potential versus Energy
Quigg, Chris; /Fermilab
2009-08-01
Parton luminosities are convenient for estimating how the physics potential of Large Hadron Collider experiments depends on the energy of the proton beams. I present parton luminosities, ratios of parton luminosities, and contours of fixed parton luminosity for gg, u{bar d}, and qq interactions over the energy range relevant to the Large Hadron Collider, along with example analyses for specific processes.
Konow, Nicolai; Roberts, Thomas J.
2015-01-01
During downhill running, manoeuvring, negotiation of obstacles and landings from a jump, mechanical energy is dissipated via active lengthening of limb muscles. Tendon compliance provides a ‘shock-absorber’ mechanism that rapidly absorbs mechanical energy and releases it more slowly as the recoil of the tendon does work to stretch muscle fascicles. By lowering the rate of muscular energy dissipation, tendon compliance likely reduces the risk of muscle injury that can result from rapid and forceful muscle lengthening. Here, we examine how muscle–tendon mechanics are modulated in response to changes in demand for energy dissipation. We measured lateral gastrocnemius (LG) muscle activity, force and fascicle length, as well as leg joint kinematics and ground-reaction force, as turkeys performed drop-landings from three heights (0.5–1.5 m centre-of-mass elevation). Negative work by the LG muscle–tendon unit during landing increased with drop height, mainly owing to greater muscle recruitment and force as drop height increased. Although muscle strain did not increase with landing height, ankle flexion increased owing to increased tendon strain at higher muscle forces. Measurements of the length–tension relationship of the muscle indicated that the muscle reached peak force at shorter and likely safer operating lengths as drop height increased. Our results indicate that tendon compliance is important to the modulation of energy dissipation by active muscle with changes in demand and may provide a mechanism for rapid adjustment of function during deceleration tasks of unpredictable intensity. PMID:25716796
Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor.
Fossépré, Mathieu; Leherte, Laurence; Laaksonen, Aatto; Vercauteren, Daniel P
2016-09-01
Despite progress in computer modeling, most biological processes are still out of reach when using all-atom (AA) models. Coarse-grained (CG) models allow classical molecular dynamics (MD) simulations to be accelerated. Although simplification of spatial resolution at different levels is often investigated, simplification of the CG potential in itself has been less common. CG potentials are often similar to AA potentials. In this work, we consider the design and reliability of purely mechanical CG models of the μ opioid receptor (μOR), a G protein-coupled receptor (GPCR). In this sense, CG force fields (FF) consist of a set of holonomic constraints guided by an elastic network model (ENM). Even though ENMs are used widely to perform normal mode analysis (NMA), they are not often implemented as a single FF in the context of MD simulations. In this work, various ENM-like potentials were investigated by varying their force constant schemes and connectivity patterns. A method was established to systematically parameterize ENM-like potentials at different spatial resolutions by using AA data. To do so, new descriptors were introduced. The choice of conformation descriptors that also include flexibility information is important for a reliable parameterization of ENMs with different degrees of sensitivity. Hence, ENM-like potentials, with specific parameters, can be sufficient to accurately reproduce AA MD simulations of μOR at highly coarse-grained resolutions. Therefore, the essence of the flexibility properties of μOR can be captured with simple models at different CG spatial resolutions, opening the way to mechanical approaches to understanding GPCR functions. Graphical Abstract All atom structure, residue interaction network and coarse-grained elastic network models of the μ opioid receptor (μOR). PMID:27566318
Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor.
Fossépré, Mathieu; Leherte, Laurence; Laaksonen, Aatto; Vercauteren, Daniel P
2016-09-01
Despite progress in computer modeling, most biological processes are still out of reach when using all-atom (AA) models. Coarse-grained (CG) models allow classical molecular dynamics (MD) simulations to be accelerated. Although simplification of spatial resolution at different levels is often investigated, simplification of the CG potential in itself has been less common. CG potentials are often similar to AA potentials. In this work, we consider the design and reliability of purely mechanical CG models of the μ opioid receptor (μOR), a G protein-coupled receptor (GPCR). In this sense, CG force fields (FF) consist of a set of holonomic constraints guided by an elastic network model (ENM). Even though ENMs are used widely to perform normal mode analysis (NMA), they are not often implemented as a single FF in the context of MD simulations. In this work, various ENM-like potentials were investigated by varying their force constant schemes and connectivity patterns. A method was established to systematically parameterize ENM-like potentials at different spatial resolutions by using AA data. To do so, new descriptors were introduced. The choice of conformation descriptors that also include flexibility information is important for a reliable parameterization of ENMs with different degrees of sensitivity. Hence, ENM-like potentials, with specific parameters, can be sufficient to accurately reproduce AA MD simulations of μOR at highly coarse-grained resolutions. Therefore, the essence of the flexibility properties of μOR can be captured with simple models at different CG spatial resolutions, opening the way to mechanical approaches to understanding GPCR functions. Graphical Abstract All atom structure, residue interaction network and coarse-grained elastic network models of the μ opioid receptor (μOR).
Addressing preservation of elastic contrast in energy-filtered transmission electron microscopy.
Brown, H G; D'Alfonso, A J; Forbes, B D; Allen, L J
2016-01-01
Energy-filtered transmission electron microscopy (EFTEM) images with resolutions of the order of an Ångström can be obtained using modern microscopes corrected for chromatic aberration. However, the delocalized nature of the transition potentials for atomic ionization often confounds direct interpretation of EFTEM images, leading to what is known as "preservation of elastic contrast". In this paper we demonstrate how more interpretable images might be obtained by scanning with a focused coherent probe and incoherently averaging the energy-filtered images over probe position. We dub this new imaging technique energy-filtered imaging scanning transmission electron microscopy (EFISTEM). We develop a theoretical framework for EFISTEM and show that it is in fact equivalent to precession EFTEM, where the plane wave illumination is precessed through a range of tilts spanning the same range of angles as the probe forming aperture in EFISTEM. It is demonstrated that EFISTEM delivers similar results to scanning transmission electron microscopy with an electron energy-loss spectrometer but has the advantage that it is immune to coherent aberrations and spatial incoherence of the probe and is also more resilient to scan distortions.
Energy dissipation associated with crack extension in an elastic-plastic material
NASA Technical Reports Server (NTRS)
Shivakumar, K. N.; Crews, J. H., Jr.
1987-01-01
Crack extension in elastic-plastic material involves energy dissipation through the creation of new crack surfaces and additional yielding around the crack front. An analytical procedure, using a two-dimensional elastic-plastic finite element method, was developed to calculate the energy dissipation components during a quasi-static crack extension. The fracture of an isotropic compact specimen was numerically simulated using the critical crack-tip-opening-displacement (CTOD) growth criterion. Two specimen sizes were analyzed for three values of critical CTOD. Results from the analyses showed that the total energy dissipation rate consisted of three components: the crack separation energy rate, the plastic energy dissipation rate, and the residual strain energy rate. All three energy dissipation components and the total energy dissipation rate initially increased with crack extension and finally reached constant values.
Energy dissipation associated with crack extension in an elastic-plastic material
NASA Technical Reports Server (NTRS)
Shivakumar, K. N.; Crews, J. H., Jr.
1987-01-01
Crack extension in elastic-plastic material involves energy dissipation through the creation of new crack surfaces and additional yielding around the crack front. An analytical procedure, using a two-dimensional elastic-plastic finite element method, was developed to calculate the energy dissipation components during a quasi-static crack extension. The fracture of an isotropic compact specimen was numerically simulated using the critical crack-tip-opening-displacement (CTOD) growth criterion. Two specimen sizes were analyzed for three values of critical CTOD. Results from the analysis showed that the total energy dissipation rate consisted of three components: the crack separation energy rate, the plastic energy dissipation rate, and the residual strain energy rate. All three energy dissipation components and the total energy dissipation rate initially increased with crack extension and finally reached constant values.
Effect of coupled channels on the energy dependence of phenomenological optical potential parameters
NASA Astrophysics Data System (ADS)
Al-Rayashi, W. S.; Jaghoub, M. I.
2016-06-01
The phenomenological optical potential parameters are known to vary with incident energy due to sources of nonlocalities in the nucleon-nucleus elastic scattering process. Here we investigate the effect of one source, which is coupling the ground-state elastic channel to collective inelastic excitations on the energy dependence of the optical potential parameters. For incident energies in the range 10-70 MeV, we considered elastic and inelastic nucleon scattering from light, medium, and heavy nuclei ranging from 6Li to 208Pb. The potential parameters were first determined by fitting the elastic angular distributions only. Then we included coupling to collective excitation channels and determined the potential parameters that reproduced the elastic and inelastic angular distribution data simultaneously. Our results show that coupling to inelastic excitations reduces the energy variations of the potential parameters compared to that of the elastic scattering case. In particular, the our best fit values for the real part of the spin-orbit term are highly stable as a function of energy. The values of the surface imaginary term are not only more stable but are also reduced compared to the elastic case. The reduction is a direct consequence of the channel coupling accounting explicitly for part of the flux removed from the elastic channel. In the fitting process we also searched for the best fit values of the deformation parameters. Our values compare well with the corresponding ones obtained in previous works. Finally, we used our best fit values for the potential and deformation parameters to theoretically predict the total elastic, total cross section, and polarization data. The predicted values are in very good agreement with the experimental data.
Relativity, potential energy, and mass
NASA Astrophysics Data System (ADS)
Hecht, Eugene
2016-11-01
This paper is an exploration of the concept of energy, illuminated by the transformative insights of the special theory of relativity. Focusing on potential energy (PE), it will be shown that PE as presently defined is in conflict with the tenets of special relativity. Even though PE remains an indispensable theoretical device its actual physicality is questionable. Moreover its ontological status is quite different from that of both kinetic energy and mass, a significant point that is not widely appreciated. We will establish that PE is a theoretical concept as opposed to an empirical one; it is a descriptor of mass-energy without a detectable physical presence of its own. PE is a measure of energy stored, it is not the energy stored.
Renewable energy potential in Colombia
NASA Astrophysics Data System (ADS)
Correa Guzman, Jose Luis
2008-12-01
Renewable energy flows are very large in comparison with humankind's use of energy. In principle, all our energy needs, both now and into the future, can be met by energy from renewable sources. After many years trying to develop the alternative energy potential of Colombia, a major effort is principally being made since 2000 to explore and assess the renewable resources of the entire country. Until 2000, the availability of conventional energy sources in Colombia prevented renewable energy exploration from reaching a higher level. However, the extreme energy crisis of 1992 - 1993 alerted the authorities and the community to the necessity for exploring alternative energy sources. This energy study is a general approach to the current and future renewable energy scenario of Colombia. It was prepared in response to the increased interest around the world and in particular in Colombia to develop its non-fossil energy prospective. It, therefore, represents a working document giving an initial impression of the possible scale of the main renewables sources as a response to the concern about energy security and fossil fuel dependence problems. The assumptions made and calculations reported may therefore be subject to revision as more information becomes available. The aim of this dissertation is not only to improve the public understanding and discussion of renewable energy matters in Colombia but also to stimulate the development and application of renewable energy, wherever they have prospects of economic viability and environmental acceptability. To achieve such goal this paper reviews several renewable technologies, their availability, contribution and feasibility in Colombia.
Simulation of post-tetanic potentiation and fatigue in muscle using a visco-elastic model.
Ducati, A; Parmiggiani, F; Schieppati, M
1982-01-01
Post-tetanic potentiation (PTP) in single motor units was simulated using a simple visco-elastic model. Single isometric twitches and unfused tetani were obtained using a wide range of physiological input rates. Values of model parameters were chosen to simulate contraction times close to those of fast and slow muscle fibers. PTP has been attributed either to i) an augmented plateau level of active state or ii) an increase in time constant of active state decay. Our results show that a prolonged decay time of active state can account for most of the experimental data obtained in amphibian and mammalian preparations. In particular, potentiation is more marked in unfused tetani than in single twitches. Moreover the model accounts for PTP even in the case of a reduction of active state plateau due to fatigue.
Energy current imaging method for time reversal in elastic media
Anderson, Brian E; Ulrich, Timothy J; Le Bas, Pierre - Yves A; Larmat, Carene; Johnson, Paul A; Guyer, Robert A; Griffa, Michele
2009-01-01
An energy current imaging method is presented for use in locating sources of wave energy during the back propagation stage of the time reversal process. During the back propagation phase of an ideal time reversal experiment, wave energy coalesces from all angles of incidence to recreate the source event; after the recreation, wave energy diverges in every direction. An energy current imaging method based on this convergence/divergence behavior has been developed. The energy current imaging method yields a smaller spatial distribution for source reconstruction than is possible with traditional energy imaging methods.
cap alpha. /sup 4/He elastic scattering at high energies
Usmani, A.A.; Ahmad, I.; Usmani, Q.N.
1989-03-01
Differential cross sections for ..cap alpha.. /sup 4/He elastic scattering have been calculated at incident ..cap alpha..-particle momenta of 4.32, 5.07, and 7.0 GeV/c within the framework of Glauber multiple scattering theory. The full Glauber amplitude has been calculated using the Monte Carlo method for evaluating multidimensional integrals. We found that, in general, the more realistic double-Gaussian model for the density brings theory closer to experiment as compared to the generally used single-Gaussian model in some momentum transfer regions. Our results with the double-Gaussian model and an acceptable set of NN parameters are in fairly good agreement with the experimental data at 4.32 and 5.07 GeV/c.
Spectral Modeling of Residual Stress and Stored Elastic Strain Energy in Thermal Barrier Coatings
Donegan, Sean; Rolett, Anthony
2013-12-31
Solutions to the thermoelastic problem are important for characterizing the response under temperature change of refractory systems. This work extends a spectral fast Fourier transform (FFT) technique to analyze the thermoelastic behavior of thermal barrier coatings (TBCs), with the intent of probing the local origins of failure in TBCs. The thermoelastic FFT (teFFT) approach allows for the characterization of local thermal residual stress and strain fields, which constitute the origins of failure in TBC systems. A technique based on statistical extreme value theory known as peaks-over-threshold (POT) is developed to quantify the extreme values ("hot spots") of stored elastic strain energy (i.e., elastic energy density, or EED). The resolution dependence of the teFFT method is assessed through a sensitivity study of the extreme values in EED. The sensitivity study is performed both for the local (point-by-point) eld distributions as well as the grain scale eld distributions. A convergence behavior to a particular distribution shape is demonstrated for the local elds. The grain scale fields are shown to exhibit a possible convergence to a maximum level of EED. To apply the teFFT method to TBC systems, 3D synthetic microstructures are created to approximate actual TBC microstructures. The morphology of the grains in each constituent layer as well as the texture is controlled. A variety of TBC materials, including industry standard materials and potential future materials, are analyzed using the teFFT. The resulting hot spots are quantified using the POT approach. A correlation between hot spots in EED and interface rumpling between constituent layers is demonstrated, particularly for the interface between the bond coat (BC) and the thermally grown oxide (TGO) layer.
The elastic free energy of a tandem modular protein under force.
Valle-Orero, Jessica; Eckels, Edward C; Stirnemann, Guillaume; Popa, Ionel; Berkovich, Ronen; Fernandez, Julio M
2015-05-01
Recent studies have provided a theoretical framework for including entropic elasticity in the free energy landscape of proteins under mechanical force. Accounting for entropic elasticity using polymer physics models has helped explain the hopping behavior seen in single molecule experiments in the low force regime. Here, we expand on the construction of the free energy of a single protein domain under force proposed by Berkovich et al. to provide a free energy landscape for N tandem domains along a continuous polypeptide. Calculation of the free energy of individual domains followed by their concatenation provides a continuous free energy landscape whose curvature is dominated by the worm-like chain at forces below 20 pN. We have validated our free energy model using Brownian dynamics and reproduce key features of protein folding. This free energy model can predict the effects of changes in the elastic properties of a multidomain protein as a consequence of biological modifications such as phosphorylation or the formation of disulfide bonds. This work lays the foundations for the modeling of tissue elasticity, which is largely determined by the properties of tandem polyproteins.
The elastic free energy of a tandem modular protein under force.
Valle-Orero, Jessica; Eckels, Edward C; Stirnemann, Guillaume; Popa, Ionel; Berkovich, Ronen; Fernandez, Julio M
2015-05-01
Recent studies have provided a theoretical framework for including entropic elasticity in the free energy landscape of proteins under mechanical force. Accounting for entropic elasticity using polymer physics models has helped explain the hopping behavior seen in single molecule experiments in the low force regime. Here, we expand on the construction of the free energy of a single protein domain under force proposed by Berkovich et al. to provide a free energy landscape for N tandem domains along a continuous polypeptide. Calculation of the free energy of individual domains followed by their concatenation provides a continuous free energy landscape whose curvature is dominated by the worm-like chain at forces below 20 pN. We have validated our free energy model using Brownian dynamics and reproduce key features of protein folding. This free energy model can predict the effects of changes in the elastic properties of a multidomain protein as a consequence of biological modifications such as phosphorylation or the formation of disulfide bonds. This work lays the foundations for the modeling of tissue elasticity, which is largely determined by the properties of tandem polyproteins. PMID:25796331
Nonlinear Elastic Effects on the Energy Flux Deviation of Ultrasonic Waves in GR/EP Composites
NASA Technical Reports Server (NTRS)
Prosser, William H.; Kriz, R. D.; Fitting, Dale W.
1992-01-01
In isotropic materials, the direction of the energy flux (energy per unit time per unit area) of an ultrasonic plane wave is always along the same direction as the normal to the wave front. In anisotropic materials, however, this is true only along symmetry directions. Along other directions, the energy flux of the wave deviates from the intended direction of propagation. This phenomenon is known as energy flux deviation and is illustrated. The direction of the energy flux is dependent on the elastic coefficients of the material. This effect has been demonstrated in many anisotropic crystalline materials. In transparent quartz crystals, Schlieren photographs have been obtained which allow visualization of the ultrasonic waves and the energy flux deviation. The energy flux deviation in graphite/epoxy (gr/ep) composite materials can be quite large because of their high anisotropy. The flux deviation angle has been calculated for unidirectional gr/ep composites as a function of both fiber orientation and fiber volume content. Experimental measurements have also been made in unidirectional composites. It has been further demonstrated that changes in composite materials which alter the elastic properties such as moisture absorption by the matrix or fiber degradation, can be detected nondestructively by measurements of the energy flux shift. In this research, the effects of nonlinear elasticity on energy flux deviation in unidirectional gr/ep composites were studied. Because of elastic nonlinearity, the angle of the energy flux deviation was shown to be a function of applied stress. This shift in flux deviation was modeled using acoustoelastic theory and the previously measured second and third order elastic stiffness coefficients for T300/5208 gr/ep. Two conditions of applied uniaxial stress were considered. In the first case, the direction of applied uniaxial stress was along the fiber axis (x3) while in the second case it was perpendicular to the fiber axis along the
The potential of renewable energy
NASA Astrophysics Data System (ADS)
1990-03-01
On June 27 and 28, 1989, the U.S. DOE national labs were convened to discuss plans for the development of a National Energy Strategy (NES) and, in particular, the analytic needs in support of NES that could be addressed by the labs. As a result of that meeting, interlabor teams were formed to produce analytic white papers on key topics, and a lead lab was designated for each core lab team. The broad-ranging renewables assignment is summarized by the following issue statement from the Office of Policy, Planning and Analysis: to what extent can renewable energy technologies contribute to diversifying sources of energy supply; What are the major barriers to greater renewable energy use and what is the potential timing of widespread commercialization for various categories of applications. The results are presented of the intensive activity initiated by the June 1989 meeting to produce a white paper on renewable energy.
H-He elastic scattering at low energies: Contribution of nonzero partial waves
Sinha, Prabal K.; Ghosh, A.S.
2005-01-01
The present study reports the nonzero partial wave elastic cross sections together with s-wave results for the scattering of an antihydrogen atom off a gaseous helium target at thermal energies (up to 10{sup -2} a.u.). We have used a nonadiabatic atomic orbital method having different basis sets to investigate the system. The consideration of all the significant partial waves (up to J=24) reduces the oscillatory nature present in the individual partial wave cross section. The added elastic cross section is almost constant up to 10{sup -7} a.u. and then decreases steadily and very slowly with increasing energy.
Energies of Screened Coulomb Potentials.
ERIC Educational Resources Information Center
Lai, C. S.
1979-01-01
This article shows that, by applying the Hellman-Feynman theorem alone to screened Coulomb potentials, the first four coefficients in the energy series in powers of the perturbation parameter can be obtained from the unperturbed Coulomb system. (Author/HM)
NASA Astrophysics Data System (ADS)
Kessler, J. A.; Evans, J. P.; Schmitt, D. R.; Shervais, J. W.
2013-12-01
The western Snake River Plain is a region of high crustal heat flow and has the potential for commercial geothermal energy development. High-temperature crystalline reservoirs commonly have connected fracture networks and other discontinuities that provide the primary fluid storage and permeability (Type I fractures). A borehole was drilled during the DOE/ICDP Snake River Scientific Drilling Program near Mountain Home, Idaho to a depth of ~1,800 m (6,000 ft) with 85 - 90% slimhole core recovery to assess the potential for geothermal energy development. A high-temperature artesian flow zone was encountered in basalt at a depth of 1,745 m (5,726 ft) in the MH-2 borehole with fluid temperatures above 140°C (240°F). Analysis of geomechanical behavior of rocks requires an understanding of basic physical and elastic properties under dynamic in-situ stress conditions. Here we conduct unconfined uniaxial compressive stress experiments on core samples to measure static elastic properties and compressive strength over a ~305 m (1,000 ft) interval of the borehole above and including the geothermal reservoir. Acoustic velocities are measured under pressure and temperature scenarios to calculate dynamic elastic properties and describe the anisotropy of elastic moduli and compressive strength. Dynamic elastic properties are calculated from dipole sonic borehole log data and compare the results to the previous dynamic and static interpretations. The comparison demonstrates that the calculation of dynamic elastic properties from borehole data is an effective method to interpret and describe mechanical stratigraphy and elastic properties in the case that core is not available for analysis in this area. Natural fractures, induced fractures, and breakouts are mapped in acoustic televiewer data. Fracture density is calculated and compared to lithological and mechanical stratigraphy, defined by the physical properties, elastic properties, and strength measurements. The stratigraphic
Ab initio Potential Energy Surface for H-H2
NASA Technical Reports Server (NTRS)
Partridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene
1993-01-01
Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.
Nucleation rate of critical droplets on an elastic string in a {phi}{sup 6} potential
Kerr, W.C.; Graham, A.J.
2004-12-01
We obtain the nucleation rate of critical droplets for an elastic string moving in a {phi}{sup 6} local potential and subject to noise and damping forces. The critical droplet is a bound soliton-antisoliton pair that carries a section of the string out of the metastable central minimum into one of the stable side minima. The frequencies of small oscillations about the critical droplet are obtained from a Heun equation. We solve the Fokker-Planck equation for the phase-space probability density by projecting it onto the eigenfunction basis obtained from the Heun equation. We employ Farkas' 'flux-overpopulation' method to obtain boundary conditions for solving the Fokker-Planck equation; these restrict the validity of our solution to the moderate to heavy damping regime. We present results for the rate as a function of temperature, well depth, and damping.
High energy proton-proton elastic scattering at the Large Hadron Collider and nucleon structure
NASA Astrophysics Data System (ADS)
Luddy, Richard Joseph
To gain insight into the structure of the nucleon, we pursue the development of the phenomenological model of Islam et al. (IIFS model) for high energy elastic pp and p¯p scattering. We determine the energy dependence of the parameters of the IIFS model using the available elastic differential cross section data from SPS Collider and Tevatron and the known asymptotic behavior of sigmatot (s) and rho(s) from dispersion relation calculations and more recent analyses of Cudell et al. (COMPETE Collaboration). Next, we incorporate a high energy elastic valence quark-quark scattering amplitude into the model based on BFKL pomeron to describe small impact parameter (large | t|) pp collisions. Finally, we predict the pp elastic differential cross section at the unprecedented c.m. energy of s = 14.0 TeV at the Large Hadron Collider (LHC). This prediction assumes crucial significance---because of an approved experiment at LHC: TOTal and Elastic Measurement (TOTEM). The TOTEM group plans to measure pp elastic dsigma/dt at 14.0 TeV all the way from momentum transfer |t| = 0 to |t| ≃ 10 GeV 2. Their measurement will stringently test not only the diffraction and o-exchange descriptions of the original IIFS model, but also the additional valence quark-quark scattering contribution that we find to be dominant for large |t|. Successful quantitative verification of the predicted dsigma/dt will mean that our picture of the nucleon with an outer cloud of qq¯ condensed ground state, an inner core of topological baryonic charge, and a still smaller core of massless valence quarks provides a realistic description of nucleon structure.
California Industrial Energy Efficiency Potential
Coito, Fred; Worrell, Ernst; Price, Lynn; Masanet, Eric; RafaelFriedmann; Rufo, Mike
2005-06-01
This paper presents an overview of the modeling approach andhighlights key findings of a California industrial energy efficiencypotential study. In addition to providing estimates of technical andeconomic potential, the study examines achievable program potential undervarious program-funding scenarios. The focus is on electricity andnatural gas savings for manufacturing in the service territories ofCalifornia's investor-owned utilities (IOUs). The assessment is conductedby industry type and by end use. Both crosscutting technologies andindustry-specific process measures are examined. Measure penetration intothe marketplace is modeled as a function of customer awareness, measurecost effectiveness, and perceived market barriers. Data for the studycomes from a variety of sources, including: utility billing records, theEnergy Information Association (EIA) Manufacturing Energy ConsumptionSurvey (MECS), state-sponsored avoided cost studies, energy efficiencyprogram filings, and technology savings and cost data developed throughLawrence Berkeley National Laboratory (LBNL). The study identifies 1,706GWh and 47 Mth (million therms) per year of achievable potential over thenext twelve years under recent levels of program expenditures, accountingfor 5.2 percent of industrial electricity consumption and 1.3 percent ofindustrial natural gas consumption. These estimates grow to 2,748 GWh and192 Mth per year if all cost-effective and achievable opportunities arepursued. Key industrial electricity end uses, in terms of energy savingspotential, include compressed air and pumping systems that combine toaccount for about half of the total achievable potential estimates. Fornatural gas, savings are concentrated in the boiler and process heatingend uses, accounting for over 99 percent to total achievablepotential.
Mass calibration of the energy axis in ToF-E elastic recoil detection analysis
NASA Astrophysics Data System (ADS)
Meersschaut, J.; Laricchiuta, G.; Sajavaara, T.; Vandervorst, W.
2016-03-01
We report on procedures that we have developed to mass-calibrate the energy axis of ToF-E histograms in elastic recoil detection analysis. The obtained calibration parameters allow one to transform the ToF-E histogram into a calibrated ToF-M histogram.
The potential of renewable energy
Not Available
1990-03-01
On June 27 and 28, 1989, the US Department of Energy (DOE) national laboratories were convened to discuss plans for the development of a National Energy Strategy (NES) and, in particular, the analytic needs in support of NES that could be addressed by the laboratories. As a result of that meeting, interlaboratory teams were formed to produce analytic white papers on key topics, and a lead laboratory was designated for each core laboratory team. The broad-ranging renewables assignment is summarized by the following issue statement from the Office of Policy, Planning and Analysis: to what extent can renewable energy technologies contribute to diversifying sources of energy supply What are the major barriers to greater renewable energy use and what is the potential timing of widespread commercialization for various categories of applications This report presents the results of the intensive activity initiated by the June 1989 meeting to produce a white paper on renewable energy. Scores of scientists, analysts, and engineers in the five core laboratories gave generously of their time over the past eight months to produce this document. Their generous, constructive efforts are hereby gratefully acknowledged. 126 refs., 44 figs., 32 tabs.
James, Richard; Fukuda, Jun-ichi
2013-07-01
This paper explores how pairs of spherical particles with homeotropic (normal) surface anchoring cluster when immersed in nematic liquid crystal. By means of the Landau-de Gennes continuum theory we calculate how the equilibrium separation of a particle pair depends on the anchoring energy at the particle surface and the elastic anisotropy of the liquid crystal. We find that, for modest to strong anchoring strengths, the particle separation depends linearly on the elastic anisotropy and the inverse of the anchoring strength. Thus, the anchoring strength can be estimated by measuring the particle-pair separation.
Wang, Ji; Yang, Jiashi; Li, Jiangyu
2007-03-01
Energy trapping has important applications in the design of thickness-shear resonators. Considerable efforts have been made for the effective utilization and improvement of energy trapping with variations of plate configurations, such as adding electrodes and contouring. As a new approach in seeking improved energy trapping feature, we analyze thickness-shear vibrations in an elastic plate with functionally graded material (FGM) of in-plane variation of mechanical properties, such as elastic constants and density. A simple and general equation governing the thickness-shear modes is derived from a variational analysis. A plate with piecewise constant material properties is analyzed as an example. It is shown that such a plate can support thickness-shear vibration modes with obvious energy trapping. Bechmann's number for the existence of only one trapped mode also can be determined accordingly.
Energy dissipation in heavy systems: the transition from quasi-elastic to deep-inelastic scattering
Rehm, K.E.; van den Berg, A.; Kolata, J.J.; Kovar, D.G.; Kutschera, W.; Rosner, G.; Stephans, G.S.F.; Yntema, J.L.; Lee, L.L.
1984-01-01
The interaction of medium mass projectiles (A = 28 - 64) with /sup 208/Pb has been studied using a split-pole spectrograph which allows single mass and charge identification. The reaction process in all systems studied so far is dominated by quasi-elastic neutron transfer reactions, especially at incident energies in the vicinity of the Coulomb barrier. In addition to the quasi-elastic component deep inelastic contributions are present in all reaction channels. The good mass and charge separation allows to generate Wilczynski plots for individual channels; for the system /sup 48/Ti + /sup 208/Pb we observe that the transition between the quasi-elastic and deep-inelastic reactions occurs around Q = -(30 to 35) MeV.
NASA Astrophysics Data System (ADS)
Henann, David; Wang, Yuhao
Surface energy is an important factor in the deformation of fluids but is typically a minimal or negligible effect in solids. However, when a solid is soft and its characteristic dimension is small, forces due to surface energy can become important and induce significant elastic deformation. The interplay between surface energy and elasticity can lead to interesting elasto-capillary phenomena. We have developed a finite-element formulation for problems involving these effects in both 2D and 3D settings and will demonstrate the simulation capability by examining two elasto-capillary problems. (1) The Rayleigh-Plateau instability in an elastic material - In a fluid, this instability causes fluid jets to break up into droplets; however, as shown in recent experiments (Mora et al., PRL, 2010), break-up is prohibited in an elastic material, resulting in a stable undulatory configuration. (2) The effect of fluid-filled droplet inclusions on a soft solid - When the matrix material is stiff, the presence of fluid-filled inclusions leads to a more compliant composite material; however, recent experiments (Style, et al., Nature Physics, 2014) have shown that when the matrix material is more compliant, the presence of droplets leads to stiffening. In this talk, we will show that our simulation capability predicts all experimentally observed phenomena and provides a straightforward route for describing nonlinear aspects of elasto-capillarity, which are difficult to address via analytics.
Non-resonant elastic scattering of low-energy photons by atomic sodium confined in quantum plasmas
Ghosh, Avijit Ray, Debasis
2015-03-15
The non-resonant elastic scattering of low-energy photons by the bound valence electron in the ground state 3s of atomic sodium confined in quantum plasmas is investigated theoretically. The incident photon energy is assumed to be much smaller than the 3s-3p excitation energy. The alkali atom sodium is first formulated as an effective one-electron problem in which the attractive interaction between the valence electron and the atomic ion core is simulated by a spherically symmetric model potential. The Shukla-Eliasson oscillatory exponential cosine screened-Coulomb potential model is then used to mimic the effective two-body (valence-core) interaction within quantum plasmas. Non-relativistic calculations performed within the electric dipole approximation indicate that the non-resonant elastic photon scattering cross-section undergoes a dramatic growth by several orders of magnitude as the quantum wave number increases. A qualitative explanation of this phenomenon is presented. In the absence of the oscillatory cosine screening term, a similar growth is observed at larger values of the quantum wave number. Our computed relevant atomic data are in very good agreement with the experimental as well as the previous theoretical data for the zero-screening (free atom) case, and with the very limited, accurate theoretical results available for the case of exponential screened-Coulomb two-body interaction, without the cosine screening term.
Li, Z. P.; Hillhouse, G. C.; Meng, J.
2008-07-15
We present the first study to examine the validity of the relativistic impulse approximation (RIA) for describing elastic proton-nucleus scattering at incident laboratory kinetic energies lower than 200 MeV. For simplicity we choose a {sup 208}Pb target, which is a spin-saturated spherical nucleus for which reliable nuclear structure models exist. Microscopic scalar and vector optical potentials are generated by folding invariant scalar and vector scattering nucleon-nucleon (NN) amplitudes, based on our recently developed relativistic meson-exchange model, with Lorentz scalar and vector densities resulting from the accurately calibrated PK1 relativistic mean field model of nuclear structure. It is seen that phenomenological Pauli blocking (PB) effects and density-dependent corrections to {sigma}N and {omega}N meson-nucleon coupling constants modify the RIA microscopic scalar and vector optical potentials so as to provide a consistent and quantitative description of all elastic scattering observables, namely, total reaction cross sections, differential cross sections, analyzing powers and spin rotation functions. In particular, the effect of PB becomes more significant at energies lower than 200 MeV, whereas phenomenological density-dependent corrections to the NN interaction also play an increasingly important role at energies lower than 100 MeV.
Elastic Scattering of Low-Energy Electrons byTetrahydrofuran
Trevisan, Cynthia S.; Orel, Ann E.; Rescigno, Thomas N.
2006-05-09
We present the results of ab initio calculations for elasticelectron scattering by tetrahydrofuran (THF) using the complex Kohnvariational method. We carried out fixed-nuclei calculations at theequilibrium geometry of the target molecule for incident electronenergies up to 20 eV. The calculated momentum transfer cross sectionsclearly reveal the presence of broad shape resonance behavior in the 8-10eV energy range, in agreement with recent experiments. The calculateddifferential cross sections at 20 eV, which include the effects of thelong-range electron-dipole interaction, are alsofound to be in agreementwith the most recent experimental findings.
Elastic electron scattering in krypton in the energy range from 5 to 10 eV
Linert, Ireneusz; Mielewska, Brygida; Zubek, Mariusz; King, George C.
2010-01-15
Differential cross sections for elastic electron scattering in krypton have been measured at the energies of 5,7.5, and 10 eV over the scattering angle range from 30 deg. to 180 deg. The measurements for backward scattering employed the magnetic angle-changing technique. These differential cross sections have been integrated to yield the elastic integral and momentum transfer cross sections at the above energies. These new results are compared with the most recent measurements and calculations of the respective cross sections in krypton. The dependence of the differential cross sections on atomic polarizability of the heavier rare gas atoms argon, krypton, and xenon has also been investigated over the electron energy range 5-30 eV and for forward, backward, and intermediate scattering angles.
Elastic scattering of positrons on mercury: A negative-energy Dirac-Fock treatment
Sienkiewicz, J.E.; Baylis, W.E. )
1991-02-01
In a new extension of the Dirac-Fock method, calculations have been performed on the 80 electrons of mercury (in 22 {ital nlj} orbitals) plus one continuum electron of negative energy less than {minus}{ital mc}{sup 2}. The asymptotic form of the numerical wave function of the negative-energy electron determines the phase shifts for the elastic scattering of positrons on Hg. The self-consistent-field calculations include the usual exchange interaction between electrons. The exchange between the bound Hg electrons and the negative-energy continuum electron represents the positron-electron annihilation-creation process. Such effects are usually computed in quantum electrodynamics to some order of approximation in a perturbation expansion. We believe ours is the first Dirac-Fock calculation of this effect, but we find its influence on the elastic positron scattering to be negligible.
Potential Energy Curves for CO
NASA Technical Reports Server (NTRS)
Tobias, Irwin; Fallon, Robert J.; Vanderslice, Joseph T.
1960-01-01
Potential energy curves for the Chi (sup 1) Epsilon (sup plus), alpha (sup 3) II (sub r), alpha prime (sup 3) epsilon (sup plus), d (sup 3) delta, e (sup 3) Epsilon (sup minus), Alpha (sup 1) II, and Beta (sup 1) Epsilon (sup plus), electronic states of the CO molecule have been calculated by the Rydberg-Klein-Rees method. The curve for the A III state will have to bend sharply in the range between 1.9 and 2.1 angstroms or it will have to pass through a maximum to reach the proper dissociation limit.
Magneto-elastic artificial neurons with extremely low energy dissipation
NASA Astrophysics Data System (ADS)
Biswas, Ayan K.; Al-Rashid, Md Mamun; Atulasimha, Jayasimha; Bandyopadhyay, Supriyo
2015-03-01
We present a detailed analysis of artificial step transfer function neurons and binary weight synapses implemented with magneto-tunneling junctions whose soft layers are magnetostrictive nanomagnets switched with voltage generated mechanical strain. These devices are more energy-efficient than CMOS-based neurons or so-called spin neurons that are based on magnets switched with spin-polarized current. We studied their switching dynamics using stochastic Landau-Lifshitz-Gilbert simulations for two different geometries (elliptical and cylindrical) of the magnetostrictive nanomagnet. Our study revealed that while the step transition (firing) of the magnetic neuron is always very sharp at 0 K, the threshold is significantly broadened at room temperature, regardless of geometry and regardless of whether the magnet is switched with strain or spin-polarized current. While this could preclude some applications, the extreme energy-efficiency of these neurons makes them nearly ideal for use in certain types of neuromorphic computation. This work is supported by the NSF under grant ECCS-1124714 and CCF-1216614.
Stored energy in metallic glasses due to strains within the elastic limit
NASA Astrophysics Data System (ADS)
Greer, A. L.; Sun, Y. H.
2016-06-01
Room temperature loading of metallic glasses, at stresses below the macroscopic yield stress, raises their enthalpy and causes creep. Thermal cycling of metallic glasses between room temperature and 77 K also raises their enthalpy. In both cases, the enthalpy increases are comparable to those induced by heavy plastic deformation, but, as we show, the origins must be quite different. For plastic deformation, the enthalpy increase is a fraction (<10%) of the work done (WD) (and, in this sense, the behaviour is similar to that of conventional polycrystalline metals and alloys). In contrast, the room temperature creep and the thermal cycling involve small strains well within the elastic limit; in these cases, the enthalpy increase in the glass exceeds the WD, by as much as three orders of magnitude. We argue that the increased enthalpy can arise only from an endothermic disordering process drawing heat from the surroundings. We examine the mechanisms of this process. The increased enthalpy ('stored energy') is a measure of rejuvenation and appears as an exothermic heat of relaxation on heating the glass. The profile of this heat release (the 'relaxation spectrum') is analysed for several metallic glasses subjected to various treatments. Thus, the effects of the small-strain processing (creep and thermal cycling) can be better understood, and we can explore the potential for improving properties, in particular the plasticity, of metallic glasses. Metallic glasses can exhibit a wide range of enthalpy at a given temperature, and small-strain processing may assist in accessing this for practical purposes.
NASA Astrophysics Data System (ADS)
Msezane, A. Z.; Eure, A.; Felfli, Z.; Sokolovski, D.
2009-11-01
The recent Regge-pole methodology has been benchmarked [1] on the accurately measured binding energies of the excited Ge= and Sn= anions [2] through the binding energies (BEs) extracted from the Regge-pole calculated elastic total cross sections (TCSs). Here the methodology is applied together with a Thomas-Fermi type potential that incorporates the vital core polarization interaction to investigate the possibility of forming excited Au= and Pt= anions in low-energy electron elastic collisions with Au and Pt atoms. From the positions of the characteristic extremely narrow resonances in the total cross sections, we extract the binding energies of the excited Au= and Pt= anions formed as Regge resonances during the collisions. The angular life of the complexes thus formed is used to differentiate the stable excited bound states of the anions from the shape resonances [3]. The BEs for the excited Au= and Pt= anions are found to be 0.475eVand 0.543eV, respectively, challenging both theory and experiment to verify. [1] A. Msezane et al, Phys. Rev. A, Submitted (2009) [2] M. Scheer et al, Phys. Rev. A 58, 2844 (1998) [3] Z. Felfli et al, Phys. Rev. A 79, 012714 (2009)
Bolanos, J.A.; Longstreth, D.J.
1984-06-01
Pressure volume curves for Alternanthera philoxeroides (Mart.) Grixeb. (alligator weed) grown in 0 to 400 millimolar NaCl were used to determine water potential (PSI), osmotic potential (psi/sub s/), turgor potential (psi/sub p/) and the bulk elastic modulus (element of) of shoots at different tissue water contents. Values of psi decreased with increasing salinity and tissue PSI was always lower than rhizosphere PSI. The relationship between psi/sub p/ and tissue water content changed because element of increased with salinity. As a results, salt-stressed plants had larger ranges of positive turgor but smaller ranges of tissue water content over which psi/sub p/ was positive. To our knowledge, this is the first report of such a salinity effect on element of in higher plants. These increases in element of with salinity provided a mechanism by which a large difference between plant PSI and rhizosphere PSI, the driving force for water uptake, could be produced with relatively little water loss by the plant. A time-course study of response after salinization to 400 millimolar NaCl showed PSI was constant with 1 day, psi/sub s/ and psi/sub p/ continued to change for 2 to 4 days, and element of continued to change for 4 to 12 days. Changes in element of modified the capacity of alligator weed to maintain a positive water balance and consideration of such changes in other species of higher plants should improve our understanding of salt stress. 24 references, 6 figures.
Shikhalev, M. A.
2009-04-15
A calculation of the deuteron polarization observables A{sub y}{sup d}, A{sub yy}, A{sub xx}, A{sub xz} and the differential cross section for elastic nucleon-deuteron scattering at incident deuteron energies 270 and 880 MeV in lab is presented. A comparison of the calculations with two different deuteron wave functions derived from the Bonn-CD NN-potential model and the dressed-quark-bag model is carried out. A model-independent approach, based on an optical-potential framework, is used in which a nucleon-nucleon T matrix is assumed to be local and taken on the energy shell, but still depends on the internal nucleon momentum in a deuteron.
Ni, Yilu; Tang, Zhurong; Cao, Wanxu; Lin, Hai; Fan, Yujiang; Guo, Likun; Zhang, Xingdong
2015-03-01
Natural polysaccharides are extensively investigated as cell scaffold materials for cellular adhesion, proliferation, and differentiation due to their excellent biocompatibility, biodegradability, and biofunctions. However, their application is often severely limited by their mechanical behavior. In this study, a tough and elastic hydrogel scaffold was prepared with hyaluronic acid (HA) and chondroitin sulfate (CS). HA and CS were conjugated with tyramine (TA) and the degree of substitution (DS) was 10.7% and 11.3%, respectively, as calculated by (1)H NMR spectra. The hydrogel was prepared by mixing HA-TA and CS-TA in presence of H2O2 and HRP. The sectional morphology of hydrogels was observed by SEM, static and dynamic mechanical properties were analyzed by Shimadzu electromechanical testing machine and dynamic mechanical thermal analyzer Q800. All samples showed good ability to recover their appearances after deformation, the storage modulus (E') of hydrogels became higher as the testing frequency went up. Hydrogels also showed fatigue resistance to cyclic compression. Mesenchymal stem cells encapsulated in hydrogels showed good cell viability as detected by CLSM. This study suggests that the hydrogels have both good mechanical properties and biocompatibility, and may serve as model systems to explore mechanisms of deformation and energy dissipation or find some applications in tissue engineering. PMID:25445680
Bauchy, M.
2014-07-14
We study a calcium aluminosilicate glass of composition (SiO{sub 2}){sub 0.60}(Al{sub 2}O{sub 3}){sub 0.10}(CaO){sub 0.30} by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.
NASA Astrophysics Data System (ADS)
Ziółkowski, Andrzej
2016-09-01
An apparatus of micromechanics is used to isolate the key ingredients entering macroscopic Gibbs free energy function of a shape memory alloy (SMA) material. A new self-equilibrated eigenstrains influence moduli (SEIM) method is developed for consistent estimation of effective (macroscopic) thermostatic properties of solid materials, which in microscale can be regarded as amalgams of n-phase linear thermoelastic component materials with eigenstrains. The SEIM satisfy the self-consistency conditions, following from elastic reciprocity (Betti) theorem. The method allowed expressing macroscopic coherency energy and elastic complementary energy terms present in the general form of macroscopic Gibbs free energy of SMA materials in the form of semilinear and semiquadratic functions of the phase composition. Consistent SEIM estimates of elastic complementary energy, coherency energy and phase transformation strains corresponding to classical Reuss and Voigt conjectures are explicitly specified. The Voigt explicit relations served as inspiration for working out an original engineering practice-oriented semiexperimental SEIM estimates. They are especially conveniently applicable for an isotropic aggregate (composite) composed of a mixture of n isotropic phases. Using experimental data for NiTi alloy and adopting conjecture that it can be treated as an isotropic aggregate of two isotropic phases, it is shown that the NiTi coherency energy and macroscopic phase strain are practically not influenced by the difference in values of austenite and martensite elastic constants. It is shown that existence of nonzero fluctuating part of phase microeigenstrains field is responsible for building up of so-called stored energy of coherency, which is accumulated in pure martensitic phase after full completion of phase transition. Experimental data for NiTi alloy show that the stored coherency energy cannot be neglected as it considerably influences the characteristic phase transition
Energy-like Liapunov functionals for linear elastic systems on a Hilbert space.
NASA Technical Reports Server (NTRS)
Walker, J. A.
1973-01-01
An approach is presented for generating energy-like functionals for linear elastic dynamic systems on a Hilbert space. The objective is to obtain a family of functionals which may be used for stability analysis of the equilibrium, i.e., Liapunov functionals. Although the energy functional, when one exists, is always a member of this family, the family is shown to exist even when an energy functional does not. Several discrete and distributed-parameter examples are presented, as are certain specific techniques for utilizing this approach.
Zarkadoula, Eva; Xue, Haizhou; Zhang, Yanwen; Weber, William J.
2015-06-16
A combination of an inelastic thermal spike model suitable for insulators and molecular dynamics simulations is used to study the effects of temperature and electronic energy loss on ion track formation, size and morphology in SrTiO_{3} systems with pre-existing disorder. We find temperature dependence of the ion track size. In addition, we find a threshold in the electronic energy loss for a given pre-existing defect concentration, which indicates a threshold in the synergy between the inelastic and elastic energy loss.
Zarkadoula, Eva; Xue, Haizhou; Zhang, Yanwen; Weber, William J.
2015-06-16
A combination of an inelastic thermal spike model suitable for insulators and molecular dynamics simulations is used to study the effects of temperature and electronic energy loss on ion track formation, size and morphology in SrTiO3 systems with pre-existing disorder. We find temperature dependence of the ion track size. In addition, we find a threshold in the electronic energy loss for a given pre-existing defect concentration, which indicates a threshold in the synergy between the inelastic and elastic energy loss.
NASA Astrophysics Data System (ADS)
Deur, Alexandre
1999-10-01
The Jefferson Lab beam energy measurement in Hall A using the elastic ep scattering will be described. This new, non-magnetic, energy measurement method allows a ( triangle E/E=10-4 ) precision. First-order corrections are canceled by the measurements of the electron and proton scattering angles for two symmetric kinematics. The measurement principle will be presented as well as the device and measurement results. Comparison with independent magnetic energy measurements of the same accuracy will be shown. This project is the result of a collaboration between the LPC: université Blaise Pascal/in2p3), Saclay and Jefferson Lab.
An energy absorbing far-field boundary condition for the elastic wave equation
Petersson, N A; Sjogreen, B
2008-07-15
The authors present an energy absorbing non-reflecting boundary condition of Clayton-Engquist type for the elastic wave equation together with a discretization which is stable for any ratio of compressional to shear wave speed. They prove stability for a second order accurate finite-difference discretization of the elastic wave equation in three space dimensions together with a discretization of the proposed non-reflecting boundary condition. The stability proof is based on a discrete energy estimate and is valid for heterogeneous materials. The proof includes all six boundaries of the computational domain where special discretizations are needed at the edges and corners. The stability proof holds also when a free surface boundary condition is imposed on some sides of the computational domain.
Isometric immersions, energy minimization and self-similar buckling in non-Euclidean elastic sheets
NASA Astrophysics Data System (ADS)
Gemmer, John; Sharon, Eran; Shearman, Toby; Venkataramani, Shankar C.
2016-04-01
The edges of torn plastic sheets and growing leaves often display hierarchical buckling patterns. We show that this complex morphology i) emerges even in zero strain configurations, and ii) is driven by a competition between the two principal curvatures, rather than between bending and stretching. We identify the key role of branch point (or “monkey saddle”) singularities in generating complex wrinkling patterns in isometric immersions, and show how they arise naturally from minimizing the elastic energy.
Elastic Strain Energy Storage and Neighboring Organ Assistance for Fluid Propulsion
NASA Astrophysics Data System (ADS)
Arun, C. P.
2003-11-01
Storage of elastic strain energy by non-muscular structures such as tendons and ligaments, is a common scheme employed by jumping animals. Also, since skeletal muscle is attached to bone, mechanical advantage is obtained, allowing a burst of power that is unobtainable by muscle contraction alone. This is important at launch since force may be applied for only the brief period when the legs are in contact with the ground. Liquid propelling structures such as the urinary bladder and the heart face the similar problem of being able to impart force to the content only as long as the wall is in a stretched state. Using data from videocystometry and cardiac catheterisation we show that the means employed to achieve liquid propulsion appears to involve a combination of isometric contraction (contraction against a closed sphincter or valve) with hyperelastic stretch of the wall, elastic strain energy storage by the wall, overshoot past the undistended state and neighboring organ assistance (NOA). Thus, the heart, a partially collapsible thick muscular shell without the benefit of NOA manages an ejection fraction of about 70%. Using all of the above means, the collapsible urinary bladder is able to nearly always empty. Elastic strain energy storage and NOA appear to be important strategies for liquid propulsion employed by hollow viscera.
Outstanding mechanical properties of monolayer MoS2 and its application in elastic energy storage.
Peng, Qing; De, Suvranu
2013-11-28
The structural and mechanical properties of graphene-like honeycomb monolayer structures of MoS2 (g-MoS2) under various large strains are investigated using density functional theory (DFT). g-MoS2 is mechanically stable and can sustain extra large strains: the ultimate strains are 0.24, 0.37, and 0.26 for armchair, zigzag, and biaxial deformation, respectively. The in-plane stiffness is as high as 120 N m(-1) (184 GPa equivalently). The third, fourth, and fifth order elastic constants are indispensable for accurate modeling of the mechanical properties under strains larger than 0.04, 0.07, and 0.13 respectively. The second order elastic constants, including in-plane stiffness, are predicted to monotonically increase with pressure while the Poisson ratio monotonically decreases with increasing pressure. With the prominent mechanical properties including large ultimate strains and in-plane stiffness, g-MoS2 is a promising candidate of elastic energy storage for clean energy. It possesses a theoretical energy storage capacity as high as 8.8 MJ L(-1) and 1.7 MJ kg(-1), or 476 W h kg(-1), larger than a Li-ion battery and is environmentally friendly.
Kang, Yue; Wang, Bo; Dai, Shuge; Liu, Guanlin; Pu, Yanping; Hu, Chenguo
2015-09-16
A folded elastic strip-based triboelectric nanogenerator (FS-TENG) made from two folded double-layer elastic strips of Al/PET and PTFE/PET can achieve multiple functions by low frequency mechanical motion. A single FS-TENG with strip width of 3 cm and length of 27 cm can generate a maximum output current, open-circuit voltage, and peak power of 55 μA, 840 V, and 7.33 mW at deformation frequency of 4 Hz with amplitude of 2.5 cm, respectively. This FS-TENG can work as a weight sensor due to its good elasticity. An integrated generator assembled by four FS-TENGs (IFS-TENG) can harvest the energy of human motion like flapping hands and walking steps. In addition, the IFS-TENG combined with electromagnetically induced electricity can achieve a completely self-driven doorbell with flashing lights. Moreover, a box-like generator integrated by four IFS-TENGs inside can work in horizontal or random motion modes and can be improved to harvest energy in all directions. This work promotes the research of completely self-driven systems and energy harvesting of human motion for applications in our daily life.
Elastic scattering of 17O+208Pb at energies near the Coulomb barrier
NASA Astrophysics Data System (ADS)
Torresi, D.; Strano, E.; Mazzocco, M.; Boiano, A.; Boiano, C.; Di Meo, P.; La Commara, M.; Manea, C.; Nicoletto, M.; Grebosz, J.; Guglielmetti, A.; Molini, P.; Parascandolo, C.; Pierroutsakou, D.; Signorini, C.; Soramel, F.; Toniolo, N.; Filipescu, D.; Gheorghe, A.; Glodariu, T.; Jeong, S.; Kim, Y. H.; Lay, J. A.; Miyatake, H.; Pakou, A.; Sgouros, O.; Soukeras, V.; Stroe, L.; Vitturi, A.; Watanabe, Y.; Zerva, K.
2016-05-01
Within the frame of the commissioning of a new experimental apparatus EXPADES we undertook the measurement of the elastic scattering angular distribution for the system 17O+208Pb at energy around the Coulomb barrier. The reaction dynamics induced by loosely bound Radioactive Ion Beams is currently being extensively studied [4]. In particular the study of the elastic scattering process allows to obtain direct information on the total reaction cross section of the exotic nuclei. In order to understand the effect of the low binding energy on the reaction mechanism it is important to compare radioactive weakly bound nuclei with stable strongly-bound nuclei. In this framework the study of the 17O+208Pb elastic scattering can be considered to be complementary to a previous measurement of the total reaction cross section for the system 17F+208Pb at energies of 86, 90.4 MeV [5, 6]. The data will be compared with those obtained for the neighboring systems 16,18O+208Pb and others available in literature.
Pole structure from energy-dependent and single-energy fits to GWU-SAID π N elastic scattering data
NASA Astrophysics Data System (ADS)
Švarc, Alfred; Hadžimehmedović, Mirza; Osmanović, Hedim; Stahov, Jugoslav; Workman, Ron L.
2015-01-01
The pole structure of the current George Washington University (GWU-SAID) partial-wave analysis of elastic π N scattering and η N production data is studied. Pole positions and residues are extracted from both the energy-dependent and single-energy fits, using two different methods. For the energy-dependent fits, both contour integration and a Laurent + Pietarinen approach are used. In the case of single-energy fits, the Laurent+Pietarinen approach is used. Errors are estimated and the two sets of results are compared to other fits to data.
Astley, Henry C; Roberts, Thomas J
2012-06-23
Anuran jumping is one of the most powerful accelerations in vertebrate locomotion. Several species are hypothesized to use a catapult-like mechanism to store and rapidly release elastic energy, producing power outputs far beyond the capability of muscle. Most evidence for this mechanism comes from measurements of whole-body power output; the decoupling of joint motion and muscle shortening expected in a catapult-like mechanism has not been demonstrated. We used high-speed marker-based biplanar X-ray cinefluoroscopy to quantify plantaris muscle fascicle strain and ankle joint motion in frogs in order to test for two hallmarks of a catapult mechanism: (i) shortening of fascicles prior to joint movement (during tendon stretch), and (ii) rapid joint movement during the jump without rapid muscle-shortening (during tendon recoil). During all jumps, muscle fascicles shortened by an average of 7.8 per cent (54% of total strain) prior to joint movement, stretching the tendon. The subsequent period of initial joint movement and high joint angular acceleration occurred with minimal muscle fascicle length change, consistent with the recoil of the elastic tendon. These data support the plantaris longus tendon as a site of elastic energy storage during frog jumping, and demonstrate that catapult mechanisms may be employed even in sub-maximal jumps.
Astley, Henry C.; Roberts, Thomas J.
2012-01-01
Anuran jumping is one of the most powerful accelerations in vertebrate locomotion. Several species are hypothesized to use a catapult-like mechanism to store and rapidly release elastic energy, producing power outputs far beyond the capability of muscle. Most evidence for this mechanism comes from measurements of whole-body power output; the decoupling of joint motion and muscle shortening expected in a catapult-like mechanism has not been demonstrated. We used high-speed marker-based biplanar X-ray cinefluoroscopy to quantify plantaris muscle fascicle strain and ankle joint motion in frogs in order to test for two hallmarks of a catapult mechanism: (i) shortening of fascicles prior to joint movement (during tendon stretch), and (ii) rapid joint movement during the jump without rapid muscle-shortening (during tendon recoil). During all jumps, muscle fascicles shortened by an average of 7.8 per cent (54% of total strain) prior to joint movement, stretching the tendon. The subsequent period of initial joint movement and high joint angular acceleration occurred with minimal muscle fascicle length change, consistent with the recoil of the elastic tendon. These data support the plantaris longus tendon as a site of elastic energy storage during frog jumping, and demonstrate that catapult mechanisms may be employed even in sub-maximal jumps. PMID:22090204
Chung, D S; Benedek, G B; Konikoff, F M; Donovan, J M
1993-01-01
We report measurements of the geometrical structure and temporal evolution of metastable helical intermediates in the pathway for cholesterol crystallization in native and model biles. We find that the lecithin component in the bile can dramatically affect the kinetics along this pathway. We also present a theoretical description of these helical intermediates using an elastic free energy appropriate for anisotropic bilayers of tilted chiral amphiphiles, which provides a quantitative description of the observed helical ribbon geometry and insight into the relative free energies of the observed metastable intermediates. Images Fig. 2 Fig. 3 PMID:8248250
Elastic scattering for the system {sup 6}Li+p at near barrier energies with MAGNEX
Soukeras, V.; Pakou, A.; Sgouros, O.; Cappuzzello, F.; Bondi, M.; Nicolosi, D.; Acosta, L.; Marquinez-Duran, G.; Martel, I.; Agodi, C.; Carbone, D.; Cavallaro, M.; Cunsolo, A.; Di Pietro, A.; Fernández-García, J. P.; Figuera, P.; Fisichella, M.; Alamanos, N.; De Napoli, M.; Foti, A.; and others
2015-02-24
Elastic scattering measurements have been performed for the {sup 6}Li+p system in inverse kinematics at the energies of 16, 20, 25 and 29 MeV. The heavy ejectile was detected by the large acceptance MAGNEX spectrometer at the Laboratori Nazionali del Sud (LNS) in Catania, in the angular range between ∼2{sup 0} and 12{sup 0} in the laboratory system, giving us the possibility to span almost a full angular range in the center of mass system. Results will be presented and discussed for one of the energies.
A method to estimate the elastic energy stored in braided DNA molecules using hydrodynamic equations
Fernández-Sierra, Mónica; Delgado-Martí, Violeta; Colón-García, Jorge E.; Quiñones, Edwin
2011-01-01
We present a single-molecule method for measuring the torque exerted by braided DNA molecules undergoing spontaneous unbraiding while attached to a paramagnetic dumbbell in the absence of external manipulation. A magnetic tweezers setup is employed to braid pairs of lambda DNA molecules covalently bound to a surface. Upon removing the magnetic field, the braided DNA molecules undergo spontaneous unbraiding, efficiently transforming the stored elastic energy into enough mechanical energy to rotate the tethered dumbbells for periods as long as 30 minutes. Using hydrodynamic equations we estimate the torque exerted on the dumbbells by the DNA braids, yielding values ranging from 47 to 166 pN nm. PMID:21765578
Low-energy photodetachment of Ga- and elastic electron scattering from neutral Ga
NASA Astrophysics Data System (ADS)
Wang, Kedong; Zatsarinny, Oleg; Bartschat, Klaus
2016-08-01
We present a comprehensive study of the photodetachment of the negative gallium ion and elastic electron scattering from neutral Ga for photon and electron energies ranging from threshold to 12 eV. The calculations are carried out with the B -spline R -matrix method. A multiconfiguration Hartree-Fock method with nonorthogonal term-dependent orbitals is employed to generate accurate initial- and final-state wave functions. The close-coupling expansions include the 4 s 24 p n l (k l ) bound and continuum states of Ga and the 4 s -excited autoionizing states 4 s 4 p2 . The calculated photodetachment and elastic cross sections exhibit prominent resonance features. In order to clarify the origin of these resonances, the contributions of the major ionization channels to the partial cross sections are analyzed in detail.
Radius exponent in elastic and rigid arterial models optimized by the least energy principle
Nakamura, Yoshihiro; Awa, Shoichi
2014-01-01
Abstract It was analyzed in normal physiological arteries whether the least energy principle would suffice to account for the radius exponent x. The mammalian arterial system was modeled as two types, the elastic or the rigid, to which Bernoulli's and Hagen‐Poiseuille's equations were applied, respectively. We minimized the total energy function E, which was defined as the sum of kinetic, pressure, metabolic and thermal energies, and loss of each per unit time in a single artery transporting viscous incompressible blood. Assuming a scaling exponent α between the vessel radius (r) and length (l) to be 1.0, x resulted in 2.33 in the elastic model. The rigid model provided a continuously changing x from 2.33 to 3.0, which corresponded to Uylings’ and Murray's theories, respectively, through a function combining Reynolds number with a proportional coefficient of the l − r relationship. These results were expanded to an asymmetric arterial fractal tree with the blood flow preservation rule. While x in the optimal elastic model accounted for around 2.3 in proximal systemic (r >1 mm) and whole pulmonary arteries (r ≥0.004 mm), optimal x in the rigid model explained 2.7 in elastic‐muscular (0.1 < r ≤1 mm) and 3.0 in peripheral resistive systemic arteries (0.004 ≤ r ≤0.1 mm), in agreement with data obtained from angiographic, cast‐morphometric, and in vivo experimental studies in the literature. The least energy principle on the total energy basis provides an alternate concept of optimality relating to mammalian arterial fractal dimensions under α = 1.0. PMID:24744905
Ab Initio Potential Energy Surface for H-H2
NASA Technical Reports Server (NTRS)
Patridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene
1993-01-01
Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.
Kawano, Toshihiko; Talou, Patrick
2012-09-18
The statistical theories - the Hauser-Feshbach model with the width fluctuation correction - play a central role in studying nuclear reactions in the fast energy region, hence the statistical model codes are essential for the nuclear data evaluations nowadays. In this paper, we revisit issues regarding the statistical model calculations in the fast energy range, such as the inclusion of the direct channels, and the energy averaged cross sections using different statistical assumptions. Although they have been discussed for a long time, we need more precise quantitative investigations to understand uncertainties coming from the models deficiencies in the fast energy range. For example, the partition of compound formation cross section into the elastic and inelastic channels depends on the elastic enhancement factor calculated from the statistical models. In addition, unitarity of S-matrix constrains this partition when the direct reactions are involved. Practically some simple assumptions, which many nuclear reaction model codes adopt, may work reasonably for the nuclear data evaluations. However, the uncertainties on the evaluated cross sections cannot go lower than the model uncertainty itself. We perform numerical simulations by generating the resonances using the R-matrix theory, and compare the energy (ensemble) averaged cross sections with the statistical theories, such as the theories of Moldauer, HRTW (Hofmann, Richert, Tepel, and Weidenmueller), KKM (Kawai-Kerman-McVoy), and GOE (Gaussian orthogonal ensemble).
Nonlinear elastic effects on the energy flux deviation of ultrasonic waves in gr/ep composites
NASA Technical Reports Server (NTRS)
Prosser, William H.; Kriz, R. D.; Fitting, Dale W.
1992-01-01
The effects of nonlinear elasticity on energy flux deviation in undirectional gr/ep composites are examined. The shift in the flux deviation is modeled using acoustoelasticity theory and the second- and third-order elastic stiffness coefficients for T300/5208 gr/ep. Two conditions of applied uniaxial stress are considered. In the first case, the direction of applied uniaxial stress was along the fiber axis (x3), while in the second case it was perpendicular to the fiber axis along the laminate stacking direction (x1). For both conditions, the change in the energy flux deviation angle from the condition of zero applied stress is computed over the range of propagation directions of 0 to 60 deg from the fiber axis at two-degree intervals. A positive flux deviation angle implies the energy deviates away from the fiber direction toward the x1 axis, while a negative deviation means that the energy deviates toward the fibers. Over this range of fiber orientation angles, the energy of the quasi-longitudinal and pure mode transverse waves deviates toward the fibers, while that of the quasi-transverse mode deviates away from the fibers.
Geothermal Energy: Tapping the Potential
ERIC Educational Resources Information Center
Johnson, Bill
2008-01-01
Ground source geothermal energy enables one to tap into the earth's stored renewable energy for heating and cooling facilities. Proper application of ground-source geothermal technology can have a dramatic impact on the efficiency and financial performance of building energy utilization (30%+). At the same time, using this alternative energy…
Measurement of the elastic, total and diffraction cross sections at tevatron energies
Belforte, S.; CDF Collaboration
1993-11-01
The CDF collaboration has measured the differential elastic cross section d{sigma}{sub el}/dt, the single diffraction dissociation double differential cross section d{sup 2}{sigma}{sub sd}/dM{sup 2}dt and the total inelastic cross section for antiproton-proton collisions at center of mass energies {radical}s = 546 and 1,800 GeV. Data for this measurement have been collected in short dedicated runs during the 1988--1989 data taking period of CDF. The elastic scattering slope is 15.28 {+-} 0.58 (16.98 {+-} 0.25) GeV{sup {minus}2} at {radical}s = 546 (1,800) GeV. Using the luminosity independent method (1 + {rho}{sup 2}){sigma}{sub T} is measured to be 62.64 {+-} 0.95 (81.83 {+-} 2.29) mb at {radical}s = 546 (1,800) GeV. Assuming {rho} = 0.15 the elastic, total and single diffraction cross sections are {sigma}{sub el} = 12.87 {+-} 0.30, {sigma}{sub T} = 61.26 {+-} 0.93 and {sigma}{sub sd} = 7.89 {+-} 0.33 mb ({sigma}{sub el} = 19.70 {+-} 0.85, {sigma}{sub T} = 80.03 {+-} 2.24 and {sigma}{sub sd} = 9.46 {+-} 0.44 mb) at {radical}s = 546 (1,800) GeV.
Diffractive limit approach to elastic scattering and inelastic diffraction of high-energy hadrons
NASA Astrophysics Data System (ADS)
Małecki, Andrzej
1996-09-01
An approach to inelastic diffraction based on the concept of equivalence of diffractive states is developed. In the classical description of Good and Walker, the inelastic diffraction originates from the diversity of elastic scattering amplitudes in the initial and final state Δt. We consider a multichannel correction, accounting for intermediate transitions inside the equivalence class. This correction can be factorized yielding the diffraction amplitude in the form NΔt, to be taken in the ``diffractive limit'' N-->∞, Δt-->0 such that NΔt is finite. We analyze elastic scattering and the inclusive inelastic diffraction cross sections for p-p and p-p>¯ collisions, in the range of c.m. energy √s=20-1800 GeV. We claim that the angular distribution of the inclusive inelastic diffraction at small momentum transfers is determined by elastic scattering in the transition region between the forward peak and the minimum. This is successfully verified in experiment. The detailed comparison with the Good-Walker description, with emphasis on the advantages of our approach, is presented.
Potential of renewable and alternative energy sources
NASA Astrophysics Data System (ADS)
Konovalov, V.; Pogharnitskaya, O.; Rostovshchikova, A.; Matveenko, I.
2015-11-01
The article deals with application potential of clean alternative renewable energy sources. By means of system analysis the forecast for consumption of electrical energy in Tomsk Oblast as well as main energy sources of existing energy system have been studied up to 2018. Engineering potential of renewable and alternative energy sources is evaluated. Besides, ranking in the order of their efficiency descending is performed. It is concluded that Tomsk Oblast has high potential of alternative and renewable energy sources, among which the most promising development perspective is implementation of gasification stations to save fuel consumed by diesel power stations as well as building wind-power plants.
Harrison, Simon M; Whitton, R Chris; Kawcak, Chris E; Stover, Susan M; Pandy, Marcus G
2010-12-01
Storage and utilization of strain energy in the elastic tissues of the distal forelimb of the horse is thought to contribute to the excellent locomotory efficiency of the animal. However, the structures that facilitate elastic energy storage may also be exposed to dangerously high forces, especially at the fastest galloping speeds. In the present study, experimental gait data were combined with a musculoskeletal model of the distal forelimb of the horse to determine muscle and joint contact loading and muscle-tendon work during the stance phase of walking, trotting and galloping. The flexor tendons spanning the metacarpophalangeal (MCP) joint - specifically, the superficial digital flexor (SDF), interosseus muscle (IM) and deep digital flexor (DDF) - experienced the highest forces. Peak forces normalized to body mass for the SDF were 7.3±2.1, 14.0±2.5 and 16.7±1.1 N kg(-1) in walking, trotting and galloping, respectively. The contact forces transmitted by the MCP joint were higher than those acting at any other joint in the distal forelimb, reaching 20.6±2.8, 40.6±5.6 and 45.9±0.9 N kg(-1) in walking, trotting and galloping, respectively. The tendons of the distal forelimb (primarily SDF and IM) contributed between 69 and 90% of the total work done by the muscles and tendons, depending on the type of gait. The tendons and joints that facilitate storage of elastic strain energy in the distal forelimb also experienced the highest loads, which may explain the high frequency of injuries observed at these sites.
The capacity of the human iliotibial band to store elastic energy during running.
Eng, Carolyn M; Arnold, Allison S; Lieberman, Daniel E; Biewener, Andrew A
2015-09-18
The human iliotibial band (ITB) is a poorly understood fascial structure that may contribute to energy savings during locomotion. This study evaluated the capacity of the ITB to store and release elastic energy during running, at speeds ranging from 2-5m/s, using a model that characterizes the three-dimensional musculoskeletal geometry of the human lower limb and the force-length properties of the ITB, tensor fascia lata (TFL), and gluteus maximus (GMax). The model was based on detailed analyses of muscle architecture, dissections of 3-D anatomy, and measurements of the muscles' moment arms about the hip and knee in five cadaveric specimens. The model was used, in combination with measured joint kinematics and published EMG recordings, to estimate the forces and corresponding strains in the ITB during running. We found that forces generated by TFL and GMax during running stretch the ITB substantially, resulting in energy storage. Anterior and posterior regions of the ITB muscle-tendon units (MTUs) show distinct length change patterns, in part due to different moment arms at the hip and knee. The posterior ITB MTU likely stores more energy than the anterior ITB MTU because it transmits larger muscle forces. We estimate that the ITB stores about 1J of energy per stride during slow running and 7J during fast running, which represents approximately 14% of the energy stored in the Achilles tendon at a comparable speed. This previously unrecognized mechanism for storing elastic energy may be an adaptation to increase human locomotor economy.
The capacity of the human iliotibial band to store elastic energy during running.
Eng, Carolyn M; Arnold, Allison S; Lieberman, Daniel E; Biewener, Andrew A
2015-09-18
The human iliotibial band (ITB) is a poorly understood fascial structure that may contribute to energy savings during locomotion. This study evaluated the capacity of the ITB to store and release elastic energy during running, at speeds ranging from 2-5m/s, using a model that characterizes the three-dimensional musculoskeletal geometry of the human lower limb and the force-length properties of the ITB, tensor fascia lata (TFL), and gluteus maximus (GMax). The model was based on detailed analyses of muscle architecture, dissections of 3-D anatomy, and measurements of the muscles' moment arms about the hip and knee in five cadaveric specimens. The model was used, in combination with measured joint kinematics and published EMG recordings, to estimate the forces and corresponding strains in the ITB during running. We found that forces generated by TFL and GMax during running stretch the ITB substantially, resulting in energy storage. Anterior and posterior regions of the ITB muscle-tendon units (MTUs) show distinct length change patterns, in part due to different moment arms at the hip and knee. The posterior ITB MTU likely stores more energy than the anterior ITB MTU because it transmits larger muscle forces. We estimate that the ITB stores about 1J of energy per stride during slow running and 7J during fast running, which represents approximately 14% of the energy stored in the Achilles tendon at a comparable speed. This previously unrecognized mechanism for storing elastic energy may be an adaptation to increase human locomotor economy. PMID:26162548
Elastic scattering of low energy electrons in partially ionized dense semiclassical plasma
Dzhumagulova, K. N. Shalenov, E. O.; Ramazanov, T. S.
2015-08-15
Elastic scattering of electrons by hydrogen atoms in a dense semiclassical hydrogen plasma for low impact energies has been studied. Differential scattering cross sections were calculated within the effective model of electron-atom interaction taking into account the effect of screening as well as the quantum mechanical effect of diffraction. The calculations were carried out on the basis of the phase-function method. The influence of the diffraction effect on the Ramsauer–Townsend effect was studied on the basis of a comparison with results made within the effective polarization model of the Buckingham type.
Magneto-elastic coupling in a potential ferromagnetic 2D atomic crystal
NASA Astrophysics Data System (ADS)
Tian, Yao; Gray, Mason J.; Ji, Huiwen; Cava, R. J.; Burch, Kenneth S.
2016-06-01
Cr2Ge2Te6 has been of interest for decades, as it is one of only a few naturally forming ferromagnetic semiconductors. Recently, this material has been revisited due to its potential as a two-dimensional semiconducting ferromagnet and a substrate to induce anomalous quantum Hall states in topological insulators. However, many relevant properties of Cr2Ge2Te6 still remain poorly understood, especially the spin-phonon coupling crucial to spintronic, multiferrioc, thermal conductivity, magnetic proximity and the establishment of long range order on the nanoscale. We explore the interplay between the lattice and magnetism through high resolution micro-Raman scattering measurements over the temperature range from 10 to 325 K. Strong spin-phonon coupling effects are confirmed from multiple aspects: two low energy modes splits in the ferromagnetic phase, magnetic quasielastic scattering in the paramagnetic phase, the phonon energies of three modes show clear upturn below T C, and the phonon linewidths change dramatically below T C as well. Our results provide the first demonstration of spin-phonon coupling in a potential two-dimensional atomic crystal.
Zarkevich, Nikolai A.; Johnson, Duane D.
2015-01-09
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP.more » In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.« less
Zarkevich, Nikolai A.; Johnson, Duane D.
2015-01-09
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. Improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but guarantees, by construction, that the climbing images approach it from the opposite sides along the MEP. In addition, C2-NEB provides an accuracy estimate from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB.
Gradient-index phononic crystal lens-based enhancement of elastic wave energy harvesting
NASA Astrophysics Data System (ADS)
Tol, S.; Degertekin, F. L.; Erturk, A.
2016-08-01
We explore the enhancement of structure-borne elastic wave energy harvesting, both numerically and experimentally, by exploiting a Gradient-Index Phononic Crystal Lens (GRIN-PCL) structure. The proposed GRIN-PCL is formed by an array of blind holes with different diameters on an aluminum plate, where the blind hole distribution is tailored to obtain a hyperbolic secant gradient profile of refractive index guided by finite-element simulations of the lowest asymmetric mode Lamb wave band diagrams. Under plane wave excitation from a line source, experimentally measured wave field validates the numerical simulation of wave focusing within the GRIN-PCL domain. A piezoelectric energy harvester disk located at the first focus of the GRIN-PCL yields an order of magnitude larger power output as compared to the baseline case of energy harvesting without the GRIN-PCL on the uniform plate counterpart.
Shear effects on energy dissipation from an elastic beam on a rigid foundation
Brink, Adam Ray; Quinn, D. Dane
2015-10-20
This paper describes the energy dissipation arising from microslip for an elastic shell incorporating shear and longitudinal deformation resting on a rough-rigid foundation. This phenomenon is investigated using finite element (FE) analysis and nonlinear geometrically exact shell theory. Both approaches illustrate the effect of shear within the shell and observe a reduction in the energy dissipated from microslip as compared to a similar system neglecting shear deformation. In particular, it is found that the shear deformation allows for load to be transmitted beyond the region of slip so that the entire interface contributes to the load carrying capability of the shell. The energy dissipation resulting from the shell model is shown to agree well with that arising from the FE model, and this representation can be used as a basis for reduced order models that capture the microslip phenomenon.
Shear effects on energy dissipation from an elastic beam on a rigid foundation
Brink, Adam Ray; Quinn, D. Dane
2015-10-20
This paper describes the energy dissipation arising from microslip for an elastic shell incorporating shear and longitudinal deformation resting on a rough-rigid foundation. This phenomenon is investigated using finite element (FE) analysis and nonlinear geometrically exact shell theory. Both approaches illustrate the effect of shear within the shell and observe a reduction in the energy dissipated from microslip as compared to a similar system neglecting shear deformation. In particular, it is found that the shear deformation allows for load to be transmitted beyond the region of slip so that the entire interface contributes to the load carrying capability of themore » shell. The energy dissipation resulting from the shell model is shown to agree well with that arising from the FE model, and this representation can be used as a basis for reduced order models that capture the microslip phenomenon.« less
Gomez Camacho, A.; Gomes, P. R. S.; Lubian, J.; Padron, I.
2008-05-15
A simultaneous optical model calculation of elastic scattering, complete fusion, and breakup cross sections for energies around the Coulomb barrier is presented for reactions involving the weakly bound projectile {sup 9}Be on the medium size target {sup 144}Sm. In the calculations, the nuclear polarization potential U is split into a volume part U{sub F}, which is responsible for fusion reactions, and a surface part U{sub DR}, which accounts for direct reactions. A simultaneous {chi}{sup 2} analysis of elastic and complete fusion data shows that the extracted optical potential parameters of the real V{sub F} and imaginary W{sub F} parts of U{sub F} and the corresponding parts V{sub DR} and W{sub DR} of U{sub DR} satisfy separately the dispersion relation. Energy-dependent forms for the fusion and direct reaction potentials indicate that, at the strong absorption radius, the direct reaction potentials dominate over the fusion potentials. Moreover, the imaginary direct reaction potential results in a rather smooth function of E around the barrier energy. These findings show that the threshold anomaly, usually present in reactions with tightly bound projectiles, is not exhibited for the system {sup 9}Be+{sup 144}Sm. Within this formalism, the effect of breakup reactions on complete fusion is studied by turning on and off the potentials responsible for breakup reactions.
Exam Question Exchange: Potential Energy Surfaces.
ERIC Educational Resources Information Center
Alexander, John J., Ed.
1988-01-01
Presents three examination questions, graded in difficulty, that explore the topic of potential energy surfaces using a diagrammatic approach. Provides and discusses acceptable solutions including diagrams. (CW)
NASA Astrophysics Data System (ADS)
Hung, K. C.; Lim, M. K.; Liew, K. M.
This paper presents an eigenvalue formulation for the vibration analysis of symmetrically laminated rectangular plates subjected to translational and rotational restraints at the edges. The Rayleigh-Ritz method, along with the deflection functions assumed in sets of orthogonally generated polynomials, is used to perform the analysis. The total strain energy of the elastically restrained rectangular plate is the sum of the bending strain energy and elastic strain energy of translational and rotational restraints. This resulting strain energy combined with the kinetic energy of the plate formed the total energy functional which is minimized to obtain the governing eigenvalue equation of the elastically restrained symmetrically laminated rectangular plate. In this paper, several examples of elastically restrained laminated plates with different fiber orientation angles and stacking sequences have been solved to demonstrate the accuracy and efficiency of the present method. The combined effects of laminate stacking sequences, fiber orientation angle and translational and rotational stiffnesses of the elastic edges on the vibrational response have been carefully examined.
Elastic resistance change and action potential generation of non-faradaic Pt/TiO2/Pt capacitors
NASA Astrophysics Data System (ADS)
Lim, Hyungkwang; Jang, Ho Won; Lee, Doh-Kwon; Kim, Inho; Hwang, Cheol Seong; Jeong, Doo Seok
2013-06-01
Electric current in the mixed ionic-electronic conductor TiO2 is hysteretic, i.e. history-dependent, and its use is versatile in electronic devices. Nowadays, biologically inspired, analogue-type computing systems, known as neuromorphic systems, are being actively investigated owing to their new and intriguing physical concepts. The realization of artificial synapses is important for constructing neuromorphic systems. In mammalians' brains, the plasticity of synapses between neighbouring nerve cells arises from action potential firing. Emulating action potential firing via inorganic systems has therefore become important in neuromorphic engineering. In this work, the current-voltage hysteresis of TiO2-based non-faradaic capacitors is investigated to primarily focus on the correlation between the blocking contact and the elasticity, i.e. non-plasticity, of the capacitors' resistance change, in experimental and theoretical methods. The similarity between the action potential firing behaviour in nerve cells and the elasticity of the non-faradaic capacitors is addressed.Electric current in the mixed ionic-electronic conductor TiO2 is hysteretic, i.e. history-dependent, and its use is versatile in electronic devices. Nowadays, biologically inspired, analogue-type computing systems, known as neuromorphic systems, are being actively investigated owing to their new and intriguing physical concepts. The realization of artificial synapses is important for constructing neuromorphic systems. In mammalians' brains, the plasticity of synapses between neighbouring nerve cells arises from action potential firing. Emulating action potential firing via inorganic systems has therefore become important in neuromorphic engineering. In this work, the current-voltage hysteresis of TiO2-based non-faradaic capacitors is investigated to primarily focus on the correlation between the blocking contact and the elasticity, i.e. non-plasticity, of the capacitors' resistance change, in
Nguyen, Ba Nghiep; Paquette, Joshua
2010-08-01
Fiber-reinforced polymer composites can offer important advantages over metals where lightweight, cost-effective manufacturing and high mechanical performance can be achieved. To date, these materials have not been used in hydropower systems. In view of the possibility to tailor their mechanical properties to specific applications, they now have become a subject of research for potential use in hydropower systems. The first step in any structural design that uses composite materials consists of evaluating the basic composite mechanical properties as a function of the as-formed composite microstructure. These basic properties are the elastic stiffness, stress-strain response, and strength. This report describes the evaluation of the elastic stiffness for a series of common discontinuous fiber polymer composites processed by injection molding and compression molding in order to preliminarily estimate whether these composites could be used in hydropower systems for load-carrying components such as turbine blades. To this end, the EMTA (Copyright © Battelle 2010) predictive modeling tool developed at the Pacific Northwest National Laboratory (PNNL) has been applied to predict the elastic properties of these composites as a function of three key microstructural parameters: fiber volume fraction, fiber orientation distribution, and fiber length distribution. These parameters strongly control the composite mechanical performance and can be tailored to achieve property enhancement. EMTA uses the standard and enhanced Mori-Tanaka type models combined with the Eshelby equivalent inclusion method to predict the thermoelastic properties of the composite based on its microstructure.
A curved detection-slit to improve ERD (Elastic Recoil Detection) energy/depth resolution
Brice, D.K.; Doyle, B.L.
1989-01-01
Recoil atoms detected in Elastic Recoil Detection (ERD) experiments emerge from an initial collision area along cones of constant energy due to the cylindrical symmetry of the elastic scattering cross section. The constant energy cones therefore intercept planar slit plates placed before the detectors in conic sections. For ease of fabrication slits are typically configured as long narrow rectangles, and as a result energy resolution is adversely affected. It has been shown that the kinematic broadening caused by using rectangular slits is minimized when L = 2 (W z tan/Theta//sub recoil/)/sup 1/2/ where W is the slit width, L is the slit length, z is the slit-target distance and /Theta//sub recoil/ is the lab-frame recoil angle. The improved energy resolution which results when rectangular slits are replaced by appropriate curved slits is examined here. Formulas are given for the conic sections associated with the curved slits as a function of experimental geometry. When slit dimensions are small compared with the full extent of the conic section slit geometry can be accurately approximated as the arc of a circle with radius R/sub c/ = z tan/Theta//sub recoil/. Energy loss effects on the resolution are also accounted for in our treatment. The use of curved slits with L = 4 (W z tan/Theta//sub recoil/)/sup 1/2/ is shown to improve kinematic broadening by /approximately/50% as compared to optimized rectangular slits of the same area. 2 refs., 5 figs.
Experimental study of {sup 6}He+{sup 9}Be elastic scattering at low energies
Pires, K. C. C.; Lichtenthaeler, R.; Lepine-Szily, A.; Guimaraes, V.; Faria, P. N. de; Barioni, A.; Mendes Junior, D. R.; Morcelle, V.; Pampa Condori, R.; Morais, M. C.; Zamora, J. C.; Crema, E.; Moro, A. M.; Rodriguez-Gallardo, M.; Assuncao, M.; Shorto, J. M. B.; Mukherjee, S.
2011-06-15
New data for the {sup 6}He+{sup 9}Be reaction at E{sub lab}=16.2 and 21.3 MeV have been taken and analyzed. The effect of the collective couplings to the excited states of the target has been studied by means of coupled-channels calculations, using a double-folding potential for the bare interaction between the colliding nuclei, supplemented with a phenomenological imaginary part of Woods-Saxon type. In addition, three- and four-body continuum-discretized coupled-channels calculations have been performed to investigate the effect of the projectile breakup on the elastic scattering. Both effects, the coupling to target and projectile excited states, are found to affect significantly the elastic scattering. The trivial local polarization potential extracted from the continuum-discretized coupled-channels calculations indicates that continuum couplings produce a repulsive real part and a long-range imaginary part in the projectile-target interaction.
Lai, Adrian; Schache, Anthony G; Lin, Yi-Chung; Pandy, Marcus G
2014-09-01
The human ankle plantar-flexors, the soleus and gastrocnemius, utilize tendon elastic strain energy to reduce muscle fiber work and optimize contractile conditions during running. However, studies to date have considered only slow to moderate running speeds up to 5 m s(-1). Little is known about how the human ankle plantar-flexors utilize tendon elastic strain energy as running speed is advanced towards maximum sprinting. We used data obtained from gait experiments in conjunction with musculoskeletal modeling and optimization techniques to calculate muscle-tendon unit (MTU) work, tendon elastic strain energy and muscle fiber work for the ankle plantar-flexors as participants ran at five discrete steady-state speeds ranging from jogging (~2 m s(-1)) to sprinting (≥8 m s(-1)). As running speed progressed from jogging to sprinting, the contribution of tendon elastic strain energy to the positive work generated by the MTU increased from 53% to 74% for the soleus and from 62% to 75% for the gastrocnemius. This increase was facilitated by greater muscle activation and the relatively isometric behavior of the soleus and gastrocnemius muscle fibers. Both of these characteristics enhanced tendon stretch and recoil, which contributed to the bulk of the change in MTU length. Our results suggest that as steady-state running speed is advanced towards maximum sprinting, the human ankle plantar-flexors continue to prioritize the storage and recovery of tendon elastic strain energy over muscle fiber work.
Prediction of Dyke Propagation using the Minimum Potential Energy Principle
NASA Astrophysics Data System (ADS)
Heimisson, Elías; Hooper, Andrew; Sigmundsson, Freysteinn
2015-04-01
An important aspect of eruption forecasting is the prediction and monitoring of dyke propagation. Eruptions occur where dykes propagate to the surface, with lava flows causing a major threat. When such eruption occur under ice, as is common in Iceland, they become explosive and often cause hazardous and destructive floods. Dykes have also been known to trigger explosive eruption when hot basaltic magma comes in contact with more developed volatile saturated magma. Such explosive eruptions pose a danger to both lives and property. At divergent plate boundaries new crust is formed primarily by dyke injections. These injections usually grow laterally away from a central volcano. Lateral growth of a dyke is expected to follow the minimum potential energy principle. Assuming a closed system, a dyke will tend to be emplaced such that it minimizes the total potential energy, ΦT, given by: ΦT = Φs + Φg (1) where Φs is the strain potential and Φg the gravitational energy potential. Assuming that the elastic medium behaves linearly the strain potential can be calculated by numerically integrating the strain energy density over a large volume. If the dyke is assumed to be propagating at a constant depth with respect to sea level the gravitational potential energy can be turned into a two dimensional integral. We do this by integrating the predicted vertical displacements multiplied by the local topographic load above a reference surface and the acceleration of gravity. We approximate strain and stress due to plate movements and then consider strain changes induced by the dyke formation. Opening of a dyke is energetically favourable when it releases strain energy built up at a divergent plate boundary, but once deviatoric stress in the crust adjacent to a segment is released it becomes favourable to propagate laterally. Dyke formation is associated with uplift on their flanks; the lower the topographic load over the flanks, the less energy it costs. For any given
Saleem, Mohammed; Morlot, Sandrine; Hohendahl, Annika; Manzi, John; Lenz, Martin; Roux, Aurélien
2015-01-01
In endocytosis, scaffolding is one of the mechanisms to create membrane curvature by moulding the membrane into the spherical shape of the clathrin cage. However, the impact of membrane elastic parameters on the assembly and shape of clathrin lattices has never been experimentally evaluated. Here, we show that membrane tension opposes clathrin polymerization. We reconstitute clathrin budding in vitro with giant unilamellar vesicles (GUVs), purified adaptors and clathrin. By changing the osmotic conditions, we find that clathrin coats cause extensive budding of GUVs under low membrane tension while polymerizing into shallow pits under moderate tension. High tension fully inhibits polymerization. Theoretically, we predict the tension values for which transitions between different clathrin coat shapes occur. We measure the changes in membrane tension during clathrin polymerization, and use our theoretical framework to estimate the polymerization energy from these data. Our results show that membrane tension controls clathrin-mediated budding by varying the membrane budding energy. PMID:25695735
Saleem, Mohammed; Morlot, Sandrine; Hohendahl, Annika; Manzi, John; Lenz, Martin; Roux, Aurélien
2015-01-01
In endocytosis, scaffolding is one of the mechanisms to create membrane curvature by moulding the membrane into the spherical shape of the clathrin cage. However, the impact of membrane elastic parameters on the assembly and shape of clathrin lattices has never been experimentally evaluated. Here, we show that membrane tension opposes clathrin polymerization. We reconstitute clathrin budding in vitro with giant unilamellar vesicles (GUVs), purified adaptors and clathrin. By changing the osmotic conditions, we find that clathrin coats cause extensive budding of GUVs under low membrane tension while polymerizing into shallow pits under moderate tension. High tension fully inhibits polymerization. Theoretically, we predict the tension values for which transitions between different clathrin coat shapes occur. We measure the changes in membrane tension during clathrin polymerization, and use our theoretical framework to estimate the polymerization energy from these data. Our results show that membrane tension controls clathrin-mediated budding by varying the membrane budding energy. PMID:25695735
NASA Astrophysics Data System (ADS)
Saleem, Mohammed; Morlot, Sandrine; Hohendahl, Annika; Manzi, John; Lenz, Martin; Roux, Aurélien
2015-02-01
In endocytosis, scaffolding is one of the mechanisms to create membrane curvature by moulding the membrane into the spherical shape of the clathrin cage. However, the impact of membrane elastic parameters on the assembly and shape of clathrin lattices has never been experimentally evaluated. Here, we show that membrane tension opposes clathrin polymerization. We reconstitute clathrin budding in vitro with giant unilamellar vesicles (GUVs), purified adaptors and clathrin. By changing the osmotic conditions, we find that clathrin coats cause extensive budding of GUVs under low membrane tension while polymerizing into shallow pits under moderate tension. High tension fully inhibits polymerization. Theoretically, we predict the tension values for which transitions between different clathrin coat shapes occur. We measure the changes in membrane tension during clathrin polymerization, and use our theoretical framework to estimate the polymerization energy from these data. Our results show that membrane tension controls clathrin-mediated budding by varying the membrane budding energy.
Cross sections for elastic electron scattering by tetramethylsilane in the intermediate-energy range
Sugohara, R. T.; Lee, M.-T.; Iga, I.; Souza, G. L. C. de; Homem, M. G. P.
2011-12-15
Organosilicon compounds are of current interest due to the numerous applications of these species in industries. Some of these applications require the knowledge of electron collision cross sections, which are scarce for such compounds. In this work, we report absolute values of differential, integral, and momentum-transfer cross sections for elastic electron scattering by tetramethylsilane (TMS) measured in the 100-1000 eV energy range. The relative-flow technique is used to normalize our data. In addition, the independent-atom-model (IAM) and the additivity rule (AR), widely used to model electron collisions with light hydrocarbons, are also applied for e{sup -}-TMS interaction. The comparison of our measured results of cross sections and the calculated data shows good agreement, particularly near the higher-end of incident energies.
Potential Water and Energy Savings from Showerheads
Biermayer, Peter J.
2005-09-28
This paper estimates the benefits and costs of six water reduction scenarios. Benefits and costs of showerhead scenarios are ranked in this paper by an estimated water reduction percentage. To prioritize potential water and energy saving scenarios regarding showerheads, six scenarios were analyzed for their potential water and energy savings and the associated dollar savings to the consumer.
NASA Astrophysics Data System (ADS)
Xiao, Si; Wang, He-Ling; Liu, Bin; Hwang, Keh-Chih
2015-11-01
The J-integral based criterion is widely used in elastic-plastic fracture mechanics. However, it is not rigorously applicable when plastic unloading appears during crack propagation. One difficulty is that the energy density with plastic unloading in the J-integral cannot be defined unambiguously. In this paper, we alternatively start from the analysis on the power balance, and propose a surface-forming energy release rate (ERR), which represents the energy available for separating the crack surfaces during the crack propagation and excludes the loading-mode-dependent plastic dissipation. Therefore the surface-forming ERR based fracture criterion has wider applicability, including elastic-plastic crack propagation problems. Several formulae are derived for calculating the surface-forming ERR. From the most concise formula, it is interesting to note that the surface-forming ERR can be computed using only the stress and deformation of the current moment, and the definition of the energy density or work density is avoided. When an infinitesimal contour is chosen, the expression can be further simplified. For any fracture behaviors, the surface-forming ERR is proven to be path-independent, and the path-independence of its constituent term, so-called Js-integral, is also investigated. The physical meanings and applicability of the proposed surface-forming ERR, traditional ERR, Js-integral and J-integral are compared and discussed. Besides, we give an interpretation of Rice paradox by comparing the cohesive fracture model and the surface-forming ERR based fracture criterion.
NASA Astrophysics Data System (ADS)
Singh, Amit Raj; Granek, Rony
2016-10-01
We study DNA denaturation by integrating elasticity — as described by the Gaussian network model — with bond binding energies, distinguishing between different base pairs and stacking energies. We use exact calculation, within the model, of the Helmholtz free-energy of any partial denaturation state, which implies that the entropy of all formed "bubbles" ("loops") is accounted for. Considering base pair bond removal single events, the bond designated for opening is chosen by minimizing the free-energy difference for the process, over all remaining base pair bonds. Despite of its great simplicity, for several known DNA sequences our results are in accord with available theoretical and experimental studies. Moreover, we report free-energy profiles along the denaturation pathway, which allow to detect stable or meta-stable partial denaturation states, composed of bubble, as local free-energy minima separated by barriers. Our approach allows to study very long DNA strands with commonly available computational power, as we demonstrate for a few random sequences in the range 200-800 base-pairs. For the latter, we also elucidate the self-averaging property of the system. Implications for the well known breathing dynamics of DNA are elucidated.
Elastic resistance change and action potential generation of non-faradaic Pt/TiO2/Pt capacitors.
Lim, Hyungkwang; Jang, Ho Won; Lee, Doh-Kwon; Kim, Inho; Hwang, Cheol Seong; Jeong, Doo Seok
2013-07-21
Electric current in the mixed ionic-electronic conductor TiO2 is hysteretic, i.e. history-dependent, and its use is versatile in electronic devices. Nowadays, biologically inspired, analogue-type computing systems, known as neuromorphic systems, are being actively investigated owing to their new and intriguing physical concepts. The realization of artificial synapses is important for constructing neuromorphic systems. In mammalians' brains, the plasticity of synapses between neighbouring nerve cells arises from action potential firing. Emulating action potential firing via inorganic systems has therefore become important in neuromorphic engineering. In this work, the current-voltage hysteresis of TiO2-based non-faradaic capacitors is investigated to primarily focus on the correlation between the blocking contact and the elasticity, i.e. non-plasticity, of the capacitors' resistance change, in experimental and theoretical methods. The similarity between the action potential firing behaviour in nerve cells and the elasticity of the non-faradaic capacitors is addressed.
Wager, Justin C; Challis, John H
2016-03-21
During locomotion, the lower limb tendons undergo stretch and recoil, functioning like springs that recycle energy with each step. Cadaveric testing has demonstrated that the arch of the foot operates in this capacity during simple loading, yet it remains unclear whether this function exists during locomotion. In this study, one of the arch׳s passive elastic tissues (the plantar aponeurosis; PA) was investigated to glean insights about it and the entire arch of the foot during running. Subject specific computer models of the foot were driven using the kinematics of eight subjects running at 3.1m/s using two initial contact patterns (rearfoot and non-rearfoot). These models were used to estimate PA strain, force, and elastic energy storage during the stance phase. To examine the release of stored energy, the foot joint moments, powers, and work created by the PA were computed. Mean elastic energy stored in the PA was 3.1±1.6J, which was comparable to in situ testing values. Changes to the initial contact pattern did not change elastic energy storage or late stance PA function, but did alter PA pre-tensioning and function during early stance. In both initial contact patterns conditions, the PA power was positive during late stance, which reveals that the release of the stored elastic energy assists with shortening of the arch during push-off. As the PA is just one of the arch׳s passive elastic tissues, the entire arch may store additional energy and impact the metabolic cost of running. PMID:26944691
Wager, Justin C; Challis, John H
2016-03-21
During locomotion, the lower limb tendons undergo stretch and recoil, functioning like springs that recycle energy with each step. Cadaveric testing has demonstrated that the arch of the foot operates in this capacity during simple loading, yet it remains unclear whether this function exists during locomotion. In this study, one of the arch׳s passive elastic tissues (the plantar aponeurosis; PA) was investigated to glean insights about it and the entire arch of the foot during running. Subject specific computer models of the foot were driven using the kinematics of eight subjects running at 3.1m/s using two initial contact patterns (rearfoot and non-rearfoot). These models were used to estimate PA strain, force, and elastic energy storage during the stance phase. To examine the release of stored energy, the foot joint moments, powers, and work created by the PA were computed. Mean elastic energy stored in the PA was 3.1±1.6J, which was comparable to in situ testing values. Changes to the initial contact pattern did not change elastic energy storage or late stance PA function, but did alter PA pre-tensioning and function during early stance. In both initial contact patterns conditions, the PA power was positive during late stance, which reveals that the release of the stored elastic energy assists with shortening of the arch during push-off. As the PA is just one of the arch׳s passive elastic tissues, the entire arch may store additional energy and impact the metabolic cost of running.
Geothermal Energy Potential in Western United States
ERIC Educational Resources Information Center
Pryde, Philip R.
1977-01-01
Reviews types of geothermal energy sources in the western states, including hot brine systems and dry steam systems. Conversion to electrical energy is a major potential use of geothermal energy, although it creates environmental disruptions such as noise, corrosion, and scaling of equipment. (AV)
Energy potential of modern landfills
Bogner, J.E.
1990-01-01
Methane produced by refuse decomposition in a sanitary landfill can be recovered for commercial use. Landfill methane is currently under-utilized, with commercial recovery at only a small percentage of US landfills. New federal regulations mandating control of landfill gas migration and atmospheric emissions are providing impetus to methane recovery schemes as a means of recovering costs for increased environmental control. The benefits of landfill methane recovery include utilization of an inexpensive renewable energy resource, removal of explosive gas mixtures from the subsurface, and mitigation of observed historic increases in atmospheric methane. Increased commercial interest in landfill methane recovery is dependent on the final form of Clean Air Act amendments pertaining to gaseous emissions from landfills; market shifts in natural gas prices; financial incentives for development of renewable energy resources; and support for applied research and development to develop techniques for increased control of the gas generation process in situ. This paper will discuss the controls on methane generation in landfills. In addition, it will address how landfill regulations affect landfill design and site management practices which, in turn, influence decomposition rates. Finally, future trends in landfilling, and their relationship to gas production, will be examined. 19 refs., 2 figs., 3 tabs.
Cardinale, G.F.; Medlin, D.L.; Mirkarimi, P.B.; McCarty, K.F.; Howitt, D.G.
1997-01-01
Using anisotropic elasticity theory, we analyze the relative thermodynamic stabilities of strained graphitic (hexagonal) BN and cubic BN (cBN) single-crystal structures for all orientations of biaxial stress and strain fields relative to the crystallographic directions. In hBN, the most thermodynamically stable orientation has the graphitic basal planes oriented roughly 45{degree} relative to either the plane of stress or strain. For cBN, the lowest-energy configuration differs for the constant stress or constant strain assumptions. Importantly, these most-stable orientations of hBN and cBN differ from those found experimentally for graphitic BN and cBN in polycrystalline BN films produced by energetic deposition processes. Therefore, the observed textures are not those that minimize elastic strain energy. We discuss possible origins other than elastic strain{endash}energy effects for the observed textures. {copyright} {ital 1997 American Vacuum Society.}
Low-energy electron elastic scattering from Os atom: New electron affinity
NASA Astrophysics Data System (ADS)
Felfli, Z.; Kiros, F.; Msezane, A. Z.
2013-05-01
Bilodeau and Haugan measured the binding energies (BEs) of the ground state and the excited state of the Os- ion to be 1.07780(12) eV and 0.553(3) eV, respectively. These values are consistent with those calculated in. Here our investigation, using the recent complex angular momentum methodology wherein is embedded the crucial electron-electron correlations and the vital core polarization interaction, has found that the near threshold electron-Os elastic scattering total cross section (TCS) is characterized by three stable bound states of the Os- ion formed as resonances during the slow electron collision, with BEs of 1.910 eV, 1.230 eV and 0.224 eV. The new extracted electron affinity (EA) value from the TCS of 1.910 eV for the Os atom is significantly different from that measured in. Our calculated elastic differential cross sections (DCSs) also yield the relevant BEs for the ground and the two excited states of the Os- ion. The complex characteristic resonance structure in the TCS for the Os atom is ideal for catalysis, but makes it difficult to execute the Wigner threshold law in describing the threshold detachment behavior of complex atoms and extracting the reliable attendant EAs. Supported by U.S. DOE, AFOSR and CAU CFNM, NSF-CREST Program.
Exploring elasticity and energy dissipation in mussel-inspired hydrogel transient networks
NASA Astrophysics Data System (ADS)
Grindy, Scott; Learsch, Robert; Holten-Andersen, Niels
Dynamic, reversible crosslinks have been shown to specifically control the mechanical properties of a wide variety of mechanically tough and resilient biomaterials. We have shown that reversible histidine-metal ion interactions, known to contribute to the strong mechanical properties and self-healing nature of mussel byssal threads, can be used to control and engineer the temporally-hierarchical mechanical properties of model hydrogels orthogonally from the spatial structure of the material. Here, we explore the scaling relationships in our model networks to further inform our abilities to control the relative elasticity and energy dissipation on hierarchical timescales. Scaling arguments suggest that the elasticity is dominated by long-range entanglements, while the dissipation is controlled by the exchange kinetics of the transient crosslinks. Further, we show that by using UV light, we can further control the viscoelastic properties of our mussel-inspired hydrogels in situ. This process opens the door for creating biocompatible hydrogel materials with arbitrary spatial control over their viscoelastic mechanical properties. Overall, we show that by understanding the interplay between bio-inspired dynamic crosslinks and soft matter physics allows us to rationally design high-strength hydrogels for specific states of dynamic loading.
NASA Astrophysics Data System (ADS)
Dhakar, Lokesh; Tay, F. E. H.; Lee, Chengkuo
2014-10-01
Triboelectric energy harvesting has recently garnered a lot of interest because of its easy fabrication and high power output. Contact electrification depends on the chemical properties of contacting materials. Another important factor in contact electrification mechanism is surfaces’ elastic and topographical characteristics. One of the biggest limitations of resonant mechanism based devices is their narrow operating bandwidth. This paper presents a broadband mechanism which utilizes stiffness induced in the cantilever motion due to contact between two triboelectric surfaces. We have conducted experiments using polydimethylsiloxane (PDMS) micropad patterns to study the effect of micropad array configuration on the performance of triboelectric energy harvesting devices. The maximum power output measured from the device was observed to be 0.69 μW at an acceleration of 1 g. Due to the non-linearity introduced by contact separation mechanism, the bandwidth of the triboelectric energy harvester was observed to be increased by 63% at an acceleration level of 1 g. A hybrid energy harvesting mechanism has also been demonstrated by compounding the triboelectric energy harvester with a piezoelectric bimorph.
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-09-01
A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method. PMID:27608986
NASA Astrophysics Data System (ADS)
Zhang, Fan; Wang, Jianchuan; Liu, Shuhong; Du, Yong
2016-10-01
Sn and Sn-based compounds have been attracting a great interest as promising alternative materials for commercial anodes in lithium ion batteries. In this study, the phase evolution of the Li-Sn system during the lithiated processes and the effect of the elastic-strain energies caused by volume change on the phase transition are investigated by means of first-principles calculations. Our calculated results demonstrate that the distorted Li7Sn3 crystal tends to be formed in order to decrease the elastic-strain energy. In addition, our work indicates that the whole lithiated processes under the elastically constrained condition could be classified into two steps. The first step is the two-phase equilibrium process, in which the thermodynamic driving force is large enough to facilitate the phase transition and the plateau voltage could be established. The second step is considered to be the selective equilibrium, in which the thermodynamic driving force is not enough to facilitate the nucleation of the new equilibrium phase due to the elastically constrained conditions and the plateau voltage unformed. Besides, we find that in the Li0.4Sn matrix the nucleation of the αSn is more preferential than the βSn due to the effects of the elastic-strain energies.
NASA Astrophysics Data System (ADS)
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-09-01
A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.
Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang
2016-09-01
A free-end adaptive nudged elastic band (FEA-NEB) method is presented for finding transition states on minimum energy paths, where the energy barrier is very narrow compared to the whole paths. The previously proposed free-end nudged elastic band method may suffer from convergence problems because of the kinks arising on the elastic band if the initial elastic band is far from the minimum energy path and weak springs are adopted. We analyze the origin of the formation of kinks and present an improved free-end algorithm to avoid the convergence problem. Moreover, by coupling the improved free-end algorithm and an adaptive strategy, we develop a FEA-NEB method to accurately locate the transition state with the elastic band cut off repeatedly and the density of images near the transition state increased. Several representative numerical examples, including the dislocation nucleation in a penta-twinned nanowire, the twin boundary migration under a shear stress, and the cross-slip of screw dislocation in face-centered cubic metals, are investigated by using the FEA-NEB method. Numerical results demonstrate both the stability and efficiency of the proposed method.
Crystallography and elastic energy analysis of VN precipitates in Fe-Mn-Si-Cr shape memory alloys
Farjami, Susan . E-mail: sfarjami@stu.material.tohoku.ac.jp; Hiraga, Kenji; Kubo, Hiroshi
2005-01-10
High-resolution electron microscopy investigations are carried out to describe the morphology and crystallography of VN precipitates which are formed in an Fe-28Mn-6Si-5Cr (mass%) shape memory alloy. It is revealed that the shape change from a cube with (1 0 0) interfaces to an octahedral shape with (1 1 1) interfaces occurs on aging in the precipitate. In order to identify the equilibrium shape of the VN precipitate, elastic strain energy of the precipitate has been estimated on the basis of microscopic theory of elasticity. It is found that a coherent precipitate ({approx}4 nm in edge width) in a cube shape with (1 0 0) surfaces can be formed, at an early stage of precipitation, with no misfit dislocations existing at the interface of the precipitate. It is also shown that the octahedral-shaped precipitate ({approx}15 nm in edge width) has a minimum elastic energy, among the cube-shaped, sphere-shaped and octahedron-shaped precipitates, only when the misfit dislocations are introduced at the interfaces. The elastic interaction energy between the misfit dislocations and the precipitate-misfit dislocations is estimated for the first time using the Fourier transformed microscopic theory of elasticity.
Wave Energy Potential in the Latvian EEZ
NASA Astrophysics Data System (ADS)
Beriņš, J.; Beriņš, J.; Kalnačs, J.; Kalnačs, A.
2016-06-01
The present article deals with one of the alternative forms of energy - sea wave energy potential in the Latvian Exclusice Economic Zone (EEZ). Results have been achieved using a new method - VEVPP. Calculations have been performed using the data on wave parameters over the past five years (2010-2014). We have also considered wave energy potential in the Gulf of Riga. The conclusions have been drawn on the recommended methodology for the sea wave potential and power calculations for wave-power plant pre-design stage.
Antihydrogen-hydrogen elastic scattering at thermal energies using an atomic-orbital technique
Sinha, Prabal K.; Chaudhuri, Puspitapallab; Ghosh, A.S.
2003-05-01
In view of the recent interest in the trapping of antihydrogen atom H(bar sign), at very low temperatures, H-bar-H scattering has been investigated at low incident energies using a close-coupling model with the basis set H-bar(1s,2s,2p-bar)+H(1s,2s,2p-bar). The predicted s-wave elastic phase shifts, scattering length, and effective range are in a good agreement with the other recent predictions of Jonsell et al. and of Armour and Chamberlain. The results indicate that the atomic orbital expansion model is suitable to study the H-bar-H scattering at ultracold temperatures.
NASA Astrophysics Data System (ADS)
Zenkour, Ashraf M.; Abbas, Ibrahim A.
2015-12-01
The electro-magneto-thermo-elastic analysis problem of an infinite functionally graded (FG) hollow cylinder is studied in the context of Green-Naghdi's (G-N) generalized thermoelasticity theory (without energy dissipation). Material properties are assumed to be graded in the radial direction according to a novel power-law distribution in terms of the volume fractions of the metal and ceramic constituents. The inner surface of the FG cylinder is pure metal whereas the outer surface is pure ceramic. The equations of motion and the heat-conduction equation are used to derive the governing second-order differential equations. A finite element scheme is presented for the numerical purpose. The system of differential equations is solved numerically and some plots for displacement, radial and electromagnetic stresses, and temperature are presented. The radial displacement, mechanical stresses and temperature as well as the electromagnetic stress are all investigated along the radial direction of the infinite cylinder.
High-energy pp and pp-bar forward elastic scattering and total cross sections
Block, M.M.; Cahn, R.N.
1985-04-01
The present status of elastic pp and pp-bar scattering in the high-energy domain is reviewed, with emphasis on the forward and near-forward regions. The experimental techniques for measuring sigma/sub tot/, rho, and B are discussed, emphasizing the importance of the region in which the nuclear and Coulomb scattering interfere. The impact-parameter representation is exploited to give simple didactic demonstrations of important rigorous theorems based on analyticity, and to illuminate the significance of the slope parameter B and the curvature parameter C. Models of elastic scattering are discussed, and a criterion for the onset of ''asymptopia'' is given. A critique of dispersion relations is presented. Simple analytic functions are used to fit simultaneously the real and imaginary parts of forward scattering amplitudes for both pp and pp-bar, obtained from experimental data for sigma/sub tot/ and rho. It is found that a good fit can be obtained using only five parameters (with a cross section rising as ln/sup 2/s), over the energy range 5 < ..sqrt..s < 62 GeV. The possibilities that (a) the cross section rises only as lns, (b) the cross section rises only locally as ln/sup 2/s, and eventually goes to a constant value, and (c) the cross-section difference between pp and pp-bar does not vanish as s..-->..infinity are examined critically. The nuclear slope parameters B are also fitted in a model-independent fashion. Examination of the fits reveals a new regularity of the pp-bar and the pp systems.
McCarty, K.F. )
1999-09-01
We address whether the elastic strain-energy theory (minimizing the Gibbs energy of a stressed crystal) of McKenzie and co-workers [D. R. McKenzie and M. M. M. Bilek, J. Vac. Sci. Technol. A [bold 16], 2733 (1998)] adequately explains the preferred orientation observed in carbon and BN films. In the formalism, the Gibbs energy of the cubic materials diamond and cubic boron includes the strain that occurs when the phases form, through specific structural transformations, from graphitic precursors. This treatment violates the requirement of thermodynamics that the Gibbs energy be a path-independent, state function. If the cubic phases are treated using the same (path-independent) formalism applied to the graphitic materials, the crystallographic orientation of lowest Gibbs energy is not that observed experimentally. For graphitic (hexagonal) carbon and BN, an elastic strain approach seems inappropriate because the compressive stresses in energetically deposited films are orders of magnitude higher than the elastic limit of the materials. Furthermore, using the known elastic constants of either ordered or disordered graphitic materials, the theory does not predict the orientation observed by experiment. [copyright] [ital 1999 American Vacuum Society.
Wind energy in China: Estimating the potential
NASA Astrophysics Data System (ADS)
Yuan, Jiahai
2016-07-01
Persistent and significant curtailment has cast concern over the prospects of wind power in China. A comprehensive assessment of the production of energy from wind has identified grid-integrated wind generation potential at 11.9–14% of China's projected energy demand by 2030.
3D printed elastic honeycombs with graded density for tailorable energy absorption
NASA Astrophysics Data System (ADS)
Bates, Simon R. G.; Farrow, Ian R.; Trask, Richard S.
2016-04-01
This work describes the development and experimental analysis of hyperelastic honeycombs with graded densities, for the purpose of energy absorption. Hexagonal arrays are manufactured from thermoplastic polyurethane (TPU) via fused filament fabrication (FFF) 3D printing and the density graded by varying cell wall thickness though the structures. Manufactured samples are subject to static compression tests and their energy absorbing potential analysed via the formation of energy absorption diagrams. It is shown that by grading the density through the structure, the energy absorption profile of these structures can be manipulated such that a wide range of compression energies can be efficiently absorbed.
Gurson-type elastic-plastic damage model based on strain-rate plastic potential
NASA Astrophysics Data System (ADS)
Balan, Tudor; Cazacu, Oana
2013-12-01
Ductile damage is generally described by stress-space analytical potentials. In this contribution, it is shown that strain rate potentials, which are exact conjugate of the stress-based potentials, can be equally used to describe the dilatational response of porous metals. This framework is particularly appropriate for porous materials with matrix described by complex yield criteria for which a closed-form expression of the stress-based potential is not available. Illustration of the new approach is done for porous metals containing randomly distributed spherical voids in a von Mises elasto-plastic matrix. Furthermore, a general time integration algorithm for simulation of the mechanical response using this new formulation is developed and implemented in Abaqus/Standard. The proposed model and algorithm are validated with respect to the Abaqus built-in GTN model, which is based on a stress potential, through the simulation of a tensile test on a round bar.
NASA Astrophysics Data System (ADS)
Hamacher, Kay
2011-07-01
Biomolecular simulations have become a major tool in understanding biomolecules and their complexes. However, one can typically only investigate a few mutants or scenarios due to the severe computational demands of such simulations, leading to a great interest in method development to overcome this restriction. One way to achieve this is to reduce the complexity of the systems by an approximation of the forces acting upon the constituents of the molecule. The harmonic approximation used in elastic network models simplifies the physical complexity to the most reduced dynamics of these molecular systems. The reduced polymer modeled this way is typically comprised of mass points representing coarse-grained versions of, e.g., amino acids. In this work, we show how the computation of free energy contributions of contacts between two residues within the molecule can be reduced to a simple lookup operation in a precomputable matrix. Being able to compute such contributions is of great importance: protein design or molecular evolution changes introduce perturbations to these pair interactions, so we need to understand their impact. Perturbation to the interactions occurs due to randomized and fixated changes (in molecular evolution) or designed modifications of the protein structures (in bioengineering). These perturbations are modifications in the topology and the strength of the interactions modeled by the elastic network models. We apply the new algorithm to (1) the bovine trypsin inhibitor, a well-known enzyme in biomedicine, and show the connection to folding properties and the hydrophobic collapse hypothesis and (2) the serine proteinase inhibitor CI-2 and show the correlation to Φ values to characterize folding importance. Furthermore, we discuss the computational complexity and show empirical results for the average case, sampled over a library of 77 structurally diverse proteins. We found a relative speedup of up to 10 000-fold for large proteins with respect to
Economic Energy Savings Potential in Federal Buildings
Brown, Daryl R.; Dirks, James A.; Hunt, Diane M.
2000-09-04
The primary objective of this study was to estimate the current life-cycle cost-effective (i.e., economic) energy savings potential in Federal buildings and the corresponding capital investment required to achieve these savings, with Federal financing. Estimates were developed for major categories of energy efficiency measures such as building envelope, heating system, cooling system, and lighting. The analysis was based on conditions (building stock and characteristics, retrofit technologies, interest rates, energy prices, etc.) existing in the late 1990s. The potential impact of changes to any of these factors in the future was not considered.
NASA Astrophysics Data System (ADS)
Xu, Guo-Liang; Chen, Jing-Dong; Xia, Yao-Zheng; Liu, Xue-Feng
2009-08-01
The plane-wave pseudopotential method using the generalized gradient approximation within the density functional theory is used to investigate the structure and bulk modulus of WSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties and vibrational effects. We have analysed the bulk modulus of WSi2 up to 1600 K. The major trend shows that the WSi2 crystal becomes more compressible when the temperature rises and the increase of compressibility leads to the decrease of Debye temperature. The predicted temperature and pressure effects on the thermal expansion, heat capacity and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared with the data available.
Applying supersymmetry to energy dependent potentials
Yekken, R.; Lassaut, M.; Lombard, R.J.
2013-11-15
We investigate the supersymmetry properties of energy dependent potentials in the D=1 dimensional space. We show the main aspects of supersymmetry to be preserved, namely the factorization of the Hamiltonian, the connections between eigenvalues and wave functions of the partner Hamiltonians. Two methods are proposed. The first one requires the extension of the usual rules via the concept of local equivalent potential. In this case, the superpotential becomes depending on the state. The second method, applicable when the potential depends linearly on the energy, is similar to what has been already achieved by means of the Darboux transform. -- Highlights: •Supersymmetry extended to energy dependent potentials. •Generalization of the concept of superpotential. •An alternative method used for linear E-dependence leads to the same results as Darboux transform.
Silicone-based elastic composites able to generate energy on micromechanical impulse
NASA Astrophysics Data System (ADS)
Racles, Carmen; Ignat, Mircea; Bele, Adrian; Dascalu, Mihaela; Lipcinski, Daniel; Cazacu, Maria
2016-08-01
Elastic composites were prepared based on a polydimethylsiloxane-α,ω-diol (M w = 139 000 g mol‑1), different α,ω-bis(trimethylsiloxy)poly(methylcyanopropyl-methylhexyl-methylhydro)siloxanes as the polar group component and TEOS as a cross-linking agent and silica generator. The resulting materials consisted of polar–nonpolar interconnected networks as matrices which had 7.4 or 9.5 wt% in situ generated silica and contained up to 2.74 wt% CN groups. The films formed were tested for electromechanical response to a micromechanical impulse. It was found that their performance was proportional to their electromechanical sensitivity (β = ε‧/Y, where ε‧ is the dielectric permittivity and Y is Young’s modulus); thus it can be adjusted by their composition, via tailoring the dielectric and mechanical properties. The generated voltage peak-to-peak measured was between 3.75 and 12.3 V mm‑1. The best result for the tested materials (i.e. harvested energy of 460 nJ or energy density of 4.6 μJ cm‑3, as a response to a micro-impulse of 0.017 kg m s‑1) was obtained for a film having ε‧ = 3.6 and Y = 0.19 MPa.
Silicone-based elastic composites able to generate energy on micromechanical impulse
NASA Astrophysics Data System (ADS)
Racles, Carmen; Ignat, Mircea; Bele, Adrian; Dascalu, Mihaela; Lipcinski, Daniel; Cazacu, Maria
2016-08-01
Elastic composites were prepared based on a polydimethylsiloxane-α,ω-diol (M w = 139 000 g mol-1), different α,ω-bis(trimethylsiloxy)poly(methylcyanopropyl-methylhexyl-methylhydro)siloxanes as the polar group component and TEOS as a cross-linking agent and silica generator. The resulting materials consisted of polar-nonpolar interconnected networks as matrices which had 7.4 or 9.5 wt% in situ generated silica and contained up to 2.74 wt% CN groups. The films formed were tested for electromechanical response to a micromechanical impulse. It was found that their performance was proportional to their electromechanical sensitivity (β = ɛ‧/Y, where ɛ‧ is the dielectric permittivity and Y is Young’s modulus); thus it can be adjusted by their composition, via tailoring the dielectric and mechanical properties. The generated voltage peak-to-peak measured was between 3.75 and 12.3 V mm-1. The best result for the tested materials (i.e. harvested energy of 460 nJ or energy density of 4.6 μJ cm-3, as a response to a micro-impulse of 0.017 kg m s-1) was obtained for a film having ɛ‧ = 3.6 and Y = 0.19 MPa.
Energy conservation in Kenya: progress, potentials, problems
Schipper, L.; Hollander, J.M.; Milukas, M.; Alcamo, J.; Meyers, S.; Noll, S.
1981-09-01
A study was carried out of the flows of commercial energy in the economy of Kenya. Indications were sought of the extent to which energy conservation, (i.e., increase in efficiency of energy use) has reduced the ratio of energy inputs to economic outputs, in the post-1973 years. An assessment was made of the potential for energy conservation to reduce the growth of Kenyan energy use in the future and of significant barriers to increasing energy efficiency. Consideration was given to the role of government policy and of international assistance in fostering energy conservation in Kenya and other developing countries. The study was performed by analyzing available energy data and statistics from the largest oil companies, the Kenyan electric utility, and the government. These sources were supplemented by conducting personal interviews with personnel of nearly 50 commercial firms in Kenya. Direct consumption of fuel accounts for 94% of the commercial energy use in Kenya, while electricity accounts for 6%. The sectoral division of fuel use is: transportation 53%, industry 21%, energy production 11%, agriculture 9%, buildings and residences 5%, and construction 1%. For electricity the division is: buildings and residences 48%, industry 45%, energy production 4%, agriculture 2%, and construction 1%. Recent progress in conservation is reported.
Kamyshkov, Yuri; Tithof, Jeffrey; Vysotsky, Mikhail
2008-12-01
We found that spin-one new light particle exchanges are strongly bounded by high-energy and small momentum transfer np elastic scattering data; the analogous bound for a scalar particle is considerably weaker, while for a pseudoscalar particle no bounds can be set. These bounds are compared with the bounds extracted from low-energy n-Pb scattering experiments and from the bounds of {pi}{sup 0} and K{sup +} meson decays.
Potential energy function for the hydroperoxyl radical
Lemon, W.J.; Hase, W.L.
1987-03-12
A switching function formalism is used to derive an analytic potential energy surface for the O + OH in equilibrium HO/sub 2/ in equilibrium H + O/sub 2/ reactive system. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Trajectory calculations for highly excited HO/sub 2/ are performed on this surface. From these trajectories quasi-periodic eigentrajectories are found for vibrational levels near the HO/sub 2/ dissociation threshold with small amounts of quanta in the OH stretch mode and large amounts of quanta in the OO stretch mode.
Biomass resource potential using energy crops
Wright, L.L.; Cushman, J.H.; Martin, S.A.
1993-09-01
Biomass energy crops can provide a significant and environmentally beneficial source of renewable energy feedstocks for the future. They can revitalize the agricultural sector of the US economy by providing profitable uses for marginal cropland. Energy crops include fast-growing trees, perennial grasses, and annual grasses, all capable of collecting solar energy and storing it as cellulosic compounds for several months to several years. Once solar energy is thus captured, it can be converted by means of currently available technologies to a wide variety of energy products such as electricity, heat, liquid transportation fuels, and gases. Experimental results from field trials have generated optimism that selected and improved energy crops, established on cropland with moderate limitations for crop production, have the potential for producing high yields. Both trees and grasses, under very good growing conditions, have produced average annual yields of 20 to 40 dry Mg ha{sup {minus}1} year{sup {minus}1}. Sorghum has shown especially high yields in the Midwest. Hybrids between sugar cane and its wild relatives, called energy cane, have yielded as much as 50 dry Mg ha{sup {minus}1} year{sup {minus}1} in Florida. These experimental results demonstrate that some species have the genetic potential for very rapid growth rates. New wood energy crop systems developed by the Department of Energy`s Biofuels Feedstock Development Program offer, at a minimum, a 100% increase in biomass production rates over the 2 to 4 Mg ha{sup {minus}1} year{sup {minus}1} of dry leafless woody biomass produced by most natural forest systems. Experimental data indicate that short rotation wood crops established on cropland with moderate limitations are capable of producing biomass yields of 8--20 dry Mg ha{sup {minus}1} year{sup {minus}1} with a present average about 11 dry Mg ha{sup {minus}1} year{sup {minus}1} on typical cropland sites.
Potential reduction of DSN uplink energy cost
NASA Technical Reports Server (NTRS)
Dolinsky, S.; Degroot, N. F.
1982-01-01
DSN Earth stations typically transmit more power than that required to meet minimum specifications for uplink performance. Energy and cost savings that could result from matching the uplink power to the amount required for specified performance are studied. The Galileo mission was selected as a case study. Although substantial reduction in transmitted energy is possible, potential savings in source energy (oil or electricity) savings are much less. This is because of the rising inefficiency in power conversion and radio frequency power generation that accompanies reduced power output.
Elastic energy storage in the shoulder and the evolution of high-speed throwing in Homo.
Roach, Neil T; Venkadesan, Madhusudhan; Rainbow, Michael J; Lieberman, Daniel E
2013-06-27
Some primates, including chimpanzees, throw objects occasionally, but only humans regularly throw projectiles with high speed and accuracy. Darwin noted that the unique throwing abilities of humans, which were made possible when bipedalism emancipated the arms, enabled foragers to hunt effectively using projectiles. However, there has been little consideration of the evolution of throwing in the years since Darwin made his observations, in part because of a lack of evidence of when, how and why hominins evolved the ability to generate high-speed throws. Here we use experimental studies of humans throwing projectiles to show that our throwing capabilities largely result from several derived anatomical features that enable elastic energy storage and release at the shoulder. These features first appear together approximately 2 million years ago in the species Homo erectus. Taking into consideration archaeological evidence suggesting that hunting activity intensified around this time, we conclude that selection for throwing as a means to hunt probably had an important role in the evolution of the genus Homo. PMID:23803849
Elastic energy storage in the shoulder and the evolution of high-speed throwing in Homo.
Roach, Neil T; Venkadesan, Madhusudhan; Rainbow, Michael J; Lieberman, Daniel E
2013-06-27
Some primates, including chimpanzees, throw objects occasionally, but only humans regularly throw projectiles with high speed and accuracy. Darwin noted that the unique throwing abilities of humans, which were made possible when bipedalism emancipated the arms, enabled foragers to hunt effectively using projectiles. However, there has been little consideration of the evolution of throwing in the years since Darwin made his observations, in part because of a lack of evidence of when, how and why hominins evolved the ability to generate high-speed throws. Here we use experimental studies of humans throwing projectiles to show that our throwing capabilities largely result from several derived anatomical features that enable elastic energy storage and release at the shoulder. These features first appear together approximately 2 million years ago in the species Homo erectus. Taking into consideration archaeological evidence suggesting that hunting activity intensified around this time, we conclude that selection for throwing as a means to hunt probably had an important role in the evolution of the genus Homo.
Hudetz, A G; Monos, E
1981-01-01
Three-dimensional quasi-static mechanical measurements were carried out on cylindrical segments of the dog carotid and iliac arteries for determination of the passive anisotropic elastic properties of the vessel wall. On the basis of passive characteristics of outer diameter vs. intraluminal pressure, and axial extending force vs. intraluminal pressure, picked up at various fixed initial vascular length values, the incremental Young moduli and poisson ratios of the vessel wall were calculated in the 0--33 kPa (0--250 mm Hg) pressure range. The strain energy function of the arteries was approximated by polynomial and exponential models. We found that an exponential energy function with 4-parameters gives more accurate results than the 7- or 12-parameter polynomial functions. According to the results the axial modulus reaches higher values than the tangential and radial moduli at a low tangential stretch level, while at high tangential stretch the tangential modulus is the highest in both carotid and iliac arteries. After elevation of the initial tangential stretch the increase in the tangential modulus is the most pronounced, while the values of radial and axial moduli increased less. A change in the initial axial stretch influences the axial and radial moduli to a similar extent, but has no substantial effect on the value of the tangential modulus. The values of corresponding poisson ratios depend in a similar way on the initial deformation state. The different behaviour of the two Poisson ratios characterizing the mechanical coupling between tangential and axial directions, indicates that the structural coupling between the two main directions is asymmetrical. It is assumed that this property of the passive vascular structure can be explained by the network arrangement of collagen fibres in the vessel wall.
Potential energy savings from aquifer thermal energy storage
Anderson, M.R.; Weijo, R.O.
1988-07-01
Pacific Northwest Laboratory researchers developed an aggregate-level model to estimate the short- and long-term potential energy savings from using aquifer thermal storage (ATES) in the United States. The objectives of this effort were to (1) develop a basis from which to recommend whether heat or chill ATES should receive future research focus and (2) determine which market sector (residential, commercial, or industrial) offers the largest potential energy savings from ATES. Information was collected on the proportion of US land area suitable for ATES applications. The economic feasibility of ATES applications was then evaluated. The potential energy savings from ATES applications was calculated. Characteristic energy use in the residential, commercial, and industrial sectors was examined, as was the relationship between waste heat production and consumption by industrial end-users. These analyses provided the basis for two main conclusions: heat ATES applications offer higher potential for energy savings than do chill ATES applications; and the industrial sector can achieve the highest potential energy savings for the large consumption markets. Based on these findings, it is recommended that future ATES research and development efforts be directed toward heat ATES applications in the industrial sector. 11 refs., 6 figs., 9 tabs.
NASA Astrophysics Data System (ADS)
Bencherif, K.; Yakoubi, A.; Della, N.; Miloud Abid, O.; Khachai, H.; Ahmed, R.; Khenata, R.; Bin Omran, S.; Gupta, S. K.; Murtaza, G.
2016-07-01
Semi-Heusler materials are intensively investigated due to their potential use in diverse applications, such as in spintronics and green energy applications. In this work, we employ the density functional theory to calculate the structural, electronic, elastic, thermal and optical properties of the VRuSb, NbRuSb and TaRuSb semi-Heusler compounds. The calculated results for the lattice constants, bulk moduli and their corresponding pressure derivative values are in fairly good agreement with previous works. In addition, besides the local density approximation, the modified Becke-Johnson exchange potential is also used to improve the value of the band gaps. The bonding nature reveals a mixture of covalent and ionic bonding character of the VRuSb, NbRuSb and TaRuSb compounds. Furthermore, the elastic constants ( C ij) and the related elastic moduli confirm their stability in the cubic phase and demonstrate their ductile nature. We also analyze the influence of the pressure and temperature on the primitive cell volume, heat capacity, volume expansion coefficient, and Debye temperature of the semi-Heusler compounds. Additionally, we investigate the optical properties, such as the complex dielectric function, refractive index, reflectivity, and the energy loss function.
How well do we understand quasi-elastic reactions at energies close to the barrier
Rehm, K.E.
1988-01-01
In collisions between too heavy nuclei a wide spectrum of different reaction modes is observed covering the range from simple processes like elastic scattering to complicated multistep transfers and fusion. On the theoretical side heavy ion reactions are usually analyzed using models that were developed first for light ion induced reactions: the optical model for elastic scattering and the DWBA for more inelastic processes like transfer and inelastic scattering. Some of the assumptions going into these approximations, however, are not valid for heavy ion induced reactions. The region between fusion and quasi-elastic reactions is not well understood theoretically. This region is associated with deep inelastic collisions, which are complex multiparticle reactions involving transfer of several protons and neutrons. In this paper, the author discusses to what extent experiments in the field of quasi-elastic scattering are understood within the framework of various theoretical models and in what areas more work is needed.
Energy evolution of the large-t elastic scattering and its correlation with multiparticle production
Troshin, S. M.
2013-04-15
It is emphasized that the collective dynamics associated with color confinement is dominating over a point-like mechanism related to a scattering of the proton constituents at the currently available values of the momentum transferred in proton elastic scattering at the LHC. Deep-elastic scattering and its role in the dissimilation of the absorptive and reflective asymptotic scattering mechanisms are discussed with emphasis on the experimental signatures associated with the multiparticle production processes.
Free energy perturbation method for measuring elastic constants of liquid crystals
NASA Astrophysics Data System (ADS)
Joshi, Abhijeet
There is considerable interest in designing liquid crystals capable of yielding specific morphological responses in confined environments, including capillaries and droplets. The morphology of a liquid crystal is largely dictated by the elastic constants, which are difficult to measure and are only available for a handful of substances. In this work, a first-principles based method is proposed to calculate the Frank elastic constants of nematic liquid crystals directly from atomistic models. These include the standard splay, twist and bend deformations, and the often-ignored but important saddle-splay constant. The proposed method is validated using a well-studied Gay-Berne(3,5,2,1) model; we examine the effects of temperature and system size on the elastic constants in the nematic and smectic phases. We find that our measurements of splay, twist, and bend elastic constants are consistent with previous estimates for the nematic phase. We further outline the implementation of our approach for the saddle-splay elastic constant, and find it to have a value at the limits of the Ericksen inequalities. We then proceed to report results for the elastic constants commonly known liquid crystals namely 4-pentyl-4'-cynobiphenyl (5CB) using atomistic model, and show that the values predicted by our approach are consistent with a subset of the available but limited experimental literature.
Potential energy hypersurface and molecular flexibility
NASA Astrophysics Data System (ADS)
Koča, Jaroslav
1993-02-01
The molecular flexibility phenomenon is discussed from the conformational potential energy(hyper) surface (PES) point of view. Flexibility is considered as a product of three terms: thermodynamic, kinetic and geometrical. Several expressions characterizing absolute and relative molecular flexibility are introduced, depending on a subspace studied of the entire conformational space, energy level E of PES as well as absolute temperature. Results obtained by programs DAISY, CICADA and PANIC in conjunction with molecular mechanics program MMX for flexibility analysis of isopentane, 2,2-dimethylpentane and isohexane molecules are introduced.
Sparse representation for a potential energy surface
NASA Astrophysics Data System (ADS)
Seko, Atsuto; Takahashi, Akira; Tanaka, Isao
2014-07-01
We propose a simple scheme to estimate the potential energy surface (PES) for which the accuracy can be easily controlled and improved. It is based on model selection within the framework of linear regression using the least absolute shrinkage and selection operator (LASSO) technique. Basis functions are selected from a systematic large set of candidate functions. The sparsity of the PES significantly reduces the computational cost of evaluating the energy and force in molecular dynamics simulations without losing accuracy. The usefulness of the scheme for describing the elemental metals Na and Mg is clearly demonstrated.
Liu, Tianshu; Long, Rong; Hui, Chung-Yuen
2014-10-21
In this paper we present a theoretical study on how surface tension affects fracture of soft solids. In classical fracture theory, the resistance to fracture is partly attributed to the energy required to create new surfaces. Thus, the energy released to the crack tip must overcome the surface energy in order to propagate a crack. In soft materials, however, surface tension can cause significant deformation and can reduce the energy release rate for crack propagation by resisting the stretch of crack surfaces. We quantify this effect by studying the inflation of a penny-shaped crack in an infinite elastic body with applied pressure. To avoid numerical difficulty caused by singular fields near the crack tip, we derived an expression for the energy release rate which depends on the applied pressure, the surface tension, the inflated crack volume and the deformed crack area. This expression is evaluated using a newly developed finite element method with surface tension elements. Our calculation shows that, when the elasto-capillary number ω ≡ σ/Ea is sufficiently large, where σ is the isotropic surface tension, E is the small strain Young's modulus and a is the initial crack radius, both the energy release rate and the crack opening displacement of an incompressible neo-Hookean solid are significantly reduced by surface tension. For a sufficiently high elasto-capillary number, the energy release rate can be negative for applied pressure less than a critical amount, suggesting that surface tension can cause crack healing in soft elastic materials.
NASA Astrophysics Data System (ADS)
Lagogianni, A. E.; Krausser, J.; Evenson, Z.; Samwer, K.; Zaccone, A.
2016-08-01
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an effective Ashcroft–Born–Mayer interatomic potential based on Boltzmann inversion of the radial distribution function g (r) and on fitting the short-range part of g (r) by means of a simple power-law approximation. The power exponent λ represents a global repulsion steepness parameter. A scaling relation between atomic connectivity and packing fraction Z∼ {φ1+λ} is derived. This relation is then implemented in a lattice-dynamical model for the high-frequency shear modulus where the attractive anharmonic part of the effective interaction is taken into account through the thermal expansion coefficient which maps the ϕ-dependence into a T-dependence. The shear modulus as a function of temperature calculated in this way is then used within the cooperative shear model of the glass transition to yield the viscosity of the supercooled melt as a double-exponential function of T across the entire Angell plot. The model, which has only one adjustable parameter (the characteristic atomic volume for high-frequency cage deformation) is tested against new experimental data of ZrCu alloys and provides an excellent one-parameter description of the viscosity down to the glass transition temperature.
NASA Astrophysics Data System (ADS)
Lagogianni, A. E.; Krausser, J.; Evenson, Z.; Samwer, K.; Zaccone, A.
2016-08-01
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an effective Ashcroft-Born-Mayer interatomic potential based on Boltzmann inversion of the radial distribution function g (r) and on fitting the short-range part of g (r) by means of a simple power-law approximation. The power exponent λ represents a global repulsion steepness parameter. A scaling relation between atomic connectivity and packing fraction Z˜ {φ1+λ} is derived. This relation is then implemented in a lattice-dynamical model for the high-frequency shear modulus where the attractive anharmonic part of the effective interaction is taken into account through the thermal expansion coefficient which maps the ϕ-dependence into a T-dependence. The shear modulus as a function of temperature calculated in this way is then used within the cooperative shear model of the glass transition to yield the viscosity of the supercooled melt as a double-exponential function of T across the entire Angell plot. The model, which has only one adjustable parameter (the characteristic atomic volume for high-frequency cage deformation) is tested against new experimental data of ZrCu alloys and provides an excellent one-parameter description of the viscosity down to the glass transition temperature.
Wang, Weizhong; Hu, Jinwei; He, Chuanglong; Nie, Wei; Feng, Wei; Qiu, Kexin; Zhou, Xiaojun; Gao, Yu; Wang, Guoqing
2015-05-01
The success of tissue engineered vascular grafts depends greatly on the synthetic tubular scaffold, which can mimic the architecture, mechanical, and anticoagulation properties of native blood vessels. In this study, small-diameter tubular scaffolds were fabricated with different weight ratios of poly(l-lactic acid) (PLLA) and poly(l-lactide-co-ɛ-caprolactone) (PLCL) by means of thermally induced phase separation technique. To improve the anticoagulation property of materials, heparin was covalently linked to the tubular scaffolds by N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride and N-hydroxysuccinimide coupling chemistry. The as-prepared PLLA/PLCL scaffolds retained microporous nanofibrous structure as observed in the neat PLLA scaffolds, and their structural and mechanical properties can be fine-tuned by changing the ratio of two components. The scaffold containing 60% PLCL content was found to be the most promising scaffold for engineering small-diameter blood vessel in terms of elastic properties and structural integrity. The heparinized scaffolds showed higher hydrophilicity, lower protein adsorption ability, and better in vitro anticoagulation property than their untreated counterparts. Pig iliac endothelial cells seeded on the heparinized scaffold showed good cellular attachment, spreading, proliferation, and phenotypic maintenance. Furthermore, the heparinized scaffolds exhibited neovascularization after subcutaneous implantation into the New Zealand white rabbits for 1 and 2 months. Taken together, the heparinized PLLA/PLCL nanofibrous scaffolds have the great potential for vascular tissue engineering application.
Non-contacting transfer of elastic energy into explosive simulants for dynamic property estimation
Greeney, Nathan S.; Strovink, Kurt M.; Scales, John A.; Jessop, Andrew M.; Stuart Bolton, J.; Watson, Christopher C.; Adams, Douglas E.
2014-05-21
Non-contacting acoustical methods can be used to extract various material properties of liquid or solid samples without disturbing the sample. These methods are useful even in the lab since they do not involve coupling anything to the sample, which might change its properties. A forteriori, when dealing with potentially dangerous materials, non-contacting methods may be the only safe solutions to mechanical characterization. Here, we show examples of using laser ultrasound to remotely insonify and monitor the elastic properties of several granular explosive simulants. The relatively short near-infrared laser pulse length (a few hundred nanoseconds) provides a broad-band thermoelastic source of ultrasound; we intentionally stay in the thermoelastic regime to avoid damaging the material. Then, we use a scanning laser Doppler vibrometer to measure the ultrasonic response of the sample. LDV technology is well established and very sensitive at ultrasonic frequencies; atomic level motions can be measured with modest averaging. The resulting impulse response of the explosive simulant can be analyzed to determine decay rates and wave speeds, with stiffer samples showing faster wave speeds and lower decay rates. On the other hand, at the low-frequency end of the acoustic spectrum, we use an electronically phased array to couple into a freely suspended sample's normal modes. This allows us to gently heat up the sample (3 °C in just under 5 min, as shown with a thermal IR camera). In addition to the practical interest in making the sample more chemically visible through heat, these two measurements (low-frequency resonant excitation vs high-frequency wave propagation) bracket the frequency range of acoustic non-destructive evaluation methods available.
Non-contacting transfer of elastic energy into explosive simulants for dynamic property estimation
NASA Astrophysics Data System (ADS)
Greeney, Nathan S.; Strovink, Kurt M.; Scales, John A.; Jessop, Andrew M.; Stuart Bolton, J.; Watson, Christopher C.; Adams, Douglas E.
2014-05-01
Non-contacting acoustical methods can be used to extract various material properties of liquid or solid samples without disturbing the sample. These methods are useful even in the lab since they do not involve coupling anything to the sample, which might change its properties. A forteriori, when dealing with potentially dangerous materials, non-contacting methods may be the only safe solutions to mechanical characterization. Here, we show examples of using laser ultrasound to remotely insonify and monitor the elastic properties of several granular explosive simulants. The relatively short near-infrared laser pulse length (a few hundred nanoseconds) provides a broad-band thermoelastic source of ultrasound; we intentionally stay in the thermoelastic regime to avoid damaging the material. Then, we use a scanning laser Doppler vibrometer to measure the ultrasonic response of the sample. LDV technology is well established and very sensitive at ultrasonic frequencies; atomic level motions can be measured with modest averaging. The resulting impulse response of the explosive simulant can be analyzed to determine decay rates and wave speeds, with stiffer samples showing faster wave speeds and lower decay rates. On the other hand, at the low-frequency end of the acoustic spectrum, we use an electronically phased array to couple into a freely suspended sample's normal modes. This allows us to gently heat up the sample (3 °C in just under 5 min, as shown with a thermal IR camera). In addition to the practical interest in making the sample more chemically visible through heat, these two measurements (low-frequency resonant excitation vs high-frequency wave propagation) bracket the frequency range of acoustic non-destructive evaluation methods available.
Computed potential energy surfaces for chemical reactions
NASA Technical Reports Server (NTRS)
Walch, Stephen P.
1994-01-01
Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the recombination of two H atoms with several different third bodies; the reactions in the thermal Zeldovich mechanism; the reactions of H atom with O2, N2, and NO; reactions involved in the thermal De-NO(x) process; and the reaction of CH(squared Pi) with N2 (leading to 'prompt NO'). These potential energy surfaces have been used to compute reaction rate constants and rates of unimolecular decomposition. An additional application was the calculation of transport properties of gases using a semiclassical approximation (and in the case of interactions involving hydrogen inclusion of quantum mechanical effects).
Computed potential energy surfaces for chemical reactions
NASA Technical Reports Server (NTRS)
Walch, Stephen P.
1990-01-01
The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine for the National Aerospace Plane (NASP), which was envisioned as an air-breathing hydrogen-burning vehicle capable of reaching velocities as large as Mach 25. Preliminary studies indicated that the supersonic flow in the combustor region of the scram jet engine required accurate reaction rate data for reactions in the H/N/O system, some of which was not readily available from experiment. The most important class of combustion reactions from the standpoint of the NASP project are radical recombinaton reactions, since these reactions result in most of the heat release in the combustion process. Theoretical characterizations of the potential energy surfaces for these reactions are presented and discussed.
Search for dark energy potentials in quintessence
NASA Astrophysics Data System (ADS)
Muromachi, Yusuke; Okabayashi, Akira; Okada, Daiki; Hara, Tetsuya; Itoh, Yutaka
2015-09-01
The time evolution of the equation of state w for quintessence models with a scalar field as dark energy is studied up to the third derivative big (d^3w/da^3big ) with respect to the scale factor a, in order to predict future observations and specify the scalar potential parameters with the observables. The third derivative of w for general potential V is derived and applied to several types of potentials. They are the inverse power law big (V=M^{4+α }/Q^{α }big ), the exponential big (V=M^4exp {β M/Q}big ), the mixed big (V=M^{4+γ }exp {β M/Q}/Q^{γ }big ), the cosine big (V=M^4[cos (Q/f)+1]big ), and the Gaussian types big (V=M^4exp big {-Q^2/σ ^2big }big ), which are prototypical potentials for the freezing and thawing models. If the parameter number for a potential form is n, it is necessary to find at least n+2 independent observations to identify the potential form and the evolution of the scalar field (Q and dot {Q}). Such observations would be the values of Ω _Q, w, dw/da,ldots , dw^n/da^n. From these specific potentials, we can predict the n+1 and higher derivatives of w: dw^{n+1}/da^{n+1},ldots . Since four of the abovementioned potentials have two parameters, it is necessary to calculate the third derivative of w for them to estimate the predicted values. If they are tested observationally, it will be understood whether the dark energy can be described by a scalar field with this potential. At least it will satisfy the necessary conditions. Numerical analysis for d^3w/da^3 is performed with some specified parameters in the investigated potentials, except for the mixed one. It becomes possible to distinguish the potentials by accurately observing dw/da and d^2w/da^2 for some parameters.
Potential Energy Curves of Hydrogen Fluoride
NASA Technical Reports Server (NTRS)
Fallon, Robert J.; Vanderslice, Joseph T.; Mason, Edward A.
1960-01-01
Potential energy curves for the X(sup 1)sigma+ and V(sup 1)sigma+ states of HF and DF have been calculated by the Rydberg-Klein-Rees method. The results calculated from the different sets of data for HF and DF are found to be in very good agreement. The theoretical results of Karo are compared to the experimental results obtained here.
Energy Savings Potential of Radiative Cooling Technologies
Fernandez, Nicholas; Wang, Weimin; Alvine, Kyle J.; Katipamula, Srinivas
2015-11-30
Pacific Northwest National Laboratory (PNNL), with funding from the U.S. Department of Energy’s (DOE’s) Building Technologies Program (BTP), conducted a study to estimate, through simulation, the potential cooling energy savings that could be achieved through novel approaches to capturing free radiative cooling in buildings, particularly photonic ‘selective emittance’ materials. This report documents the results of that study.
Convective Available Potential Energy of World Ocean
NASA Astrophysics Data System (ADS)
Su, Z.; Ingersoll, A. P.; Thompson, A. F.
2012-12-01
Here, for the first time, we propose the concept of Ocean Convective Available Potential Energy (OCAPE), which is the maximum kinetic energy (KE) per unit seawater mass achievable by ocean convection. OCAPE occurs through a different mechanism from atmospheric CAPE, and involves the interplay of temperature and salinity on the equation of state of seawater. The thermobaric effect, which arises because the thermal coefficient of expansion increases with depth, is an important ingredient of OCAPE. We develop an accurate algorithm to calculate the OCAPE for a given temperature and salinity profile. We then validate our calculation of OCAPE by comparing it with the conversion of OCAPE to KE in a 2-D numerical model. We propose that OCAPE is an important energy source of ocean deep convection and contributes to deep water formation. OCAPE, like Atmospheric CAPE, can help predict deep convection and may also provide a useful constraint for modelling deep convection in ocean GCMs. We plot the global distribution of OCAPE using data from the World Ocean Atlas 2009 (WOA09) and see many important features. These include large values of OCAPE in the Labrador, Greenland, Weddell and Mediterranean Seas, which are consistent with our present observations and understanding, but also identify some new features like the OCAPE pattern in the Antarctic Circumpolar Current (ACC). We propose that the diagnosis of OCAPE can improve our understanding of global patterns of ocean convection and deep water formation as well as ocean stratification, the meridional overturning circulation and mixed layer processes. The background of this work is briefly introduced as below. Open-ocean deep convection can significantly modify water properties both at the ocean surface and throughout the water column (Gordon 1982). Open-ocean convection is also an important mechanism for Ocean Deep Water formation and the transport of heat, freshwater and nutrient (Marshall and Schott 1999). Open
The Wind Energy Potential of Iceland
NASA Astrophysics Data System (ADS)
Nawri, Nikolai; Nína Petersen, Guðrún; Bjornsson, Halldór; Hahmann, Andrea N.; Jónasson, Kristján; Bay Hasager, Charlotte; Clausen, Niels-Erik
2014-05-01
While Iceland has an abundant wind energy resource, its use for electrical power production has so far been limited. Electricity in Iceland is generated primarily from hydro- and geothermal sources, and adding wind energy has so far not been considered practical or even necessary. However, wind energy is becoming a more viable option, as opportunities for new hydro- or geothermal power installations become limited. In order to obtain an estimate of the wind energy potential of Iceland, a wind atlas has been developed as part of the joint Nordic project 'Improved Forecast of Wind, Waves and Icing' (IceWind). Downscaling simulations performed with the Weather Research and Forecasting (WRF) model were used to determine the large-scale wind energy potential of Iceland. Local wind speed distributions are represented by Weibull statistics. The shape parameter across Iceland varies between 1.2 and 3.6, with the lowest values indicative of near-exponential distributions at sheltered locations, and the highest values indicative of normal distributions at exposed locations in winter. Compared with summer, average power density in winter is increased throughout Iceland by a factor of 2.0 - 5.5. In any season, there are also considerable spatial differences in average wind power density. Relative to the average value within 10 km of the coast, power density across Iceland varies between 50 - 250%, excluding glaciers, or between 300 - 1500 W m-2 at 50 m above ground level in winter. At intermediate elevations of 500 - 1000 m above mean sea level, power density is independent of the distance to the coast. In addition to seasonal and spatial variability, differences in average wind speed and power density also exist for different wind directions. Along the coast in winter, power density of onshore winds is higher by 100 - 700 W m-2 than that of offshore winds. The regions with the highest average wind speeds are impractical for wind farms, due to the distances from road
Potential energy surfaces of Polonium isotopes
NASA Astrophysics Data System (ADS)
Nerlo-Pomorska, B.; Pomorski, K.; Schmitt, C.; Bartel, J.
2015-11-01
The evolution of the potential energy landscape is analysed in detail for ten even-even polonium isotopes in the mass range 188\\lt A\\lt 220 as obtained within the macroscopic-microscopic approach, relying on the Lublin-Strasbourg drop model and the Yukawa-folded single-particle energies for calculating the microscopic shell and pairing corrections. A variant of the modified Funny-Hills nuclear shape parametrization is used to efficiently map possible fission paths. The approach explains the main features of the fragment partition as measured in low-energy fission along the polonium chain. The latter lies in a transitional region of the nuclear chart, and will be essential to consistently understand the evolution of fission properties from neutron-deficient mercury to heavy actinides. The ability of our method to predict fission observables over such an extended region looks promising.
Photodissociation of methane: Exploring potential energy surfaces
NASA Astrophysics Data System (ADS)
van Harrevelt, Rob
2006-09-01
The potential energy surface for the first excited singlet state (S1) of methane is explored using multireference singles and doubles configuration interaction calculations, employing a valence triple zeta basis set. A larger valence quadruple zeta basis is used to calculate the vertical excitation energy and dissociation energies. All stationary points found on the S1 surface are saddle points and have imaginary frequencies for symmetry-breaking vibrations. By studying several two-dimensional cuts through the potential energy surfaces, it is argued that CH4 in the S1 state will distort to planar structures. Several conical intersection seams between the ground state surface S0 and the S1 surface have been identified at planar geometries. The conical intersections provide electronically nonadiabatic pathways towards products CH3(X˜A2″2)+H, CH2(ãA11)+H2, or CH2(X˜B13)+H +H. The present results thereby make it plausible that the CH3(X˜A2″2)+H and CH2(ãA11)+H2 channels are major dissociation channels, as has been observed experimentally.
Elastic scattering of {sup 16}O+{sup 16}O at energies E/A between 5 and 8 MeV
Nicoli, M. P.; Haas, F.; Freeman, R. M.; Aissaoui, N.; Beck, C.; Elanique, A.; Nouicer, R.; Morsad, A.; Szilner, S.; Basrak, Z.
1999-12-01
The elastic scattering of {sup 16}O+{sup 16}O has been measured at nine energies between E{sub lab}=75 and 124 MeV. The data cover up to 100 degree sign in the c.m. and can be described in terms of phenomenological and folding model potentials which reproduce the main features observed. In agreement with studies at higher energies in this and similar systems, refractive effects are present in the angular distributions at all energies. In particular, the passage of Airy minima through 90 degree sign at E{sub c.m.}=40, 47.5, and 62 MeV explains the deep minima observed in the excitation function. The real part of the optical potential is found to vary very little with energy over the studied interval, but the imaginary part shows a rapid change in its shape at incident energy about 90 MeV. Nonetheless, the energy dependence of the volume integral of the real and imaginary parts is in agreement with dispersion relation predictions. (c) 1999 The American Physical Society.
Touchette, Brant W; Marcus, Sarah E; Adams, Emily C
2014-03-28
Bulk modulus of elasticity (ɛ), depicting the flexibility of plant tissues, is recognized as an important component in maintaining internal water balance. Elevated ɛ and comparatively low osmotic potential (Ψπ) may work in concert to effectively maintain vital cellular water content. This concept, termed the 'cell water conservation hypothesis', may foster tolerance for lower soil-water potentials in plants while minimizing cell dehydration and shrinkage. Therefore, the accumulation of solutes in marine plants, causing decreases in Ψπ, play an important role in plant-water relations and likely works with higher ɛ to achieve favourable cell volumes. While it is generally held that plants residing in marine systems have higher leaf tissue ɛ, to our knowledge no study has specifically addressed this notion in aquatic and wetland plants residing in marine and freshwater systems. Therefore, we compared ɛ and Ψπ in leaf tissues of 38 freshwater, coastal and marine plant species using data collected in our laboratory, with additional values from the literature. Overall, 8 of the 10 highest ɛ values were observed in marine plants, and 20 of the lowest 25 ɛ values were recorded in freshwater plants. As expected, marine plants often had lower Ψπ, wherein the majority of marine plants were below -1.0 MPa and the majority of freshwater plants were above -1.0 MPa. While there were no differences among habitat type and symplastic water content (θsym), we did observe higher θsym in shrubs when compared with graminoids, and believe that the comparatively low θsym observed in aquatic grasses may be attributed to their tendency to develop aerenchyma that hold apoplastic water. These results, with few exceptions, support the premise that leaf tissues of plants acclimated to marine environments tend to have higher ɛ and lower Ψπ, and agree with the general tenets of the cell water conservation hypothesis.
Touchette, Brant W.; Marcus, Sarah E.; Adams, Emily C.
2014-01-01
Bulk modulus of elasticity (ɛ), depicting the flexibility of plant tissues, is recognized as an important component in maintaining internal water balance. Elevated ɛ and comparatively low osmotic potential (Ψπ) may work in concert to effectively maintain vital cellular water content. This concept, termed the ‘cell water conservation hypothesis’, may foster tolerance for lower soil-water potentials in plants while minimizing cell dehydration and shrinkage. Therefore, the accumulation of solutes in marine plants, causing decreases in Ψπ, play an important role in plant–water relations and likely works with higher ɛ to achieve favourable cell volumes. While it is generally held that plants residing in marine systems have higher leaf tissue ɛ, to our knowledge no study has specifically addressed this notion in aquatic and wetland plants residing in marine and freshwater systems. Therefore, we compared ɛ and Ψπ in leaf tissues of 38 freshwater, coastal and marine plant species using data collected in our laboratory, with additional values from the literature. Overall, 8 of the 10 highest ɛ values were observed in marine plants, and 20 of the lowest 25 ɛ values were recorded in freshwater plants. As expected, marine plants often had lower Ψπ, wherein the majority of marine plants were below −1.0 MPa and the majority of freshwater plants were above −1.0 MPa. While there were no differences among habitat type and symplastic water content (θsym), we did observe higher θsym in shrubs when compared with graminoids, and believe that the comparatively low θsym observed in aquatic grasses may be attributed to their tendency to develop aerenchyma that hold apoplastic water. These results, with few exceptions, support the premise that leaf tissues of plants acclimated to marine environments tend to have higher ɛ and lower Ψπ, and agree with the general tenets of the cell water conservation hypothesis. PMID:24876296
Synergy of elastic and inelastic energy loss on ion track formation in SrTiO_{3}
Weber, William J.; Zarkadoula, Eva; Pakarinen, Olli H.; Sachan, Ritesh; Chisholm, Matthew F.; Liu, Peng; Xue, Haizhou; Jin, Ke; Zhang, Yanwen
2015-01-12
While the interaction of energetic ions with solids is well known to result in inelastic energy loss to electrons and elastic energy loss to atomic nuclei in the solid, the coupled effects of these energy losses on defect production, nanostructure evolution and phase transformations in ionic and covalently bonded materials are complex and not well understood due to dependencies on electron-electron scattering processes, electron-phonon coupling, localized electronic excitations, diffusivity of charged defects, and solid-state radiolysis. Here we show that a colossal synergy occurs between inelastic energy loss and pre-existing atomic defects created by elastic energy loss in single crystal strontium titanate (SrTiO_{3}), resulting in the formation of nanometer-sized amorphous tracks, but only in the narrow region with pre-existing defects. These defects locally decrease the electronic and atomic thermal conductivities and increase electron-phonon coupling, which locally increase the intensity of the thermal spike for each ion. This work identifies a major gap in understanding on the role of defects in electronic energy dissipation and electron-phonon coupling; it also provides insights for creating novel interfaces and nanostructures to functionalize thin film structures, including tunable electronic, ionic, magnetic and optical properties.
Synergy of elastic and inelastic energy loss on ion track formation in SrTiO3
Weber, William J.; Zarkadoula, Eva; Pakarinen, Olli H.; Sachan, Ritesh; Chisholm, Matthew F.; Liu, Peng; Xue, Haizhou; Jin, Ke; Zhang, Yanwen
2015-01-12
While the interaction of energetic ions with solids is well known to result in inelastic energy loss to electrons and elastic energy loss to atomic nuclei in the solid, the coupled effects of these energy losses on defect production, nanostructure evolution and phase transformations in ionic and covalently bonded materials are complex and not well understood due to dependencies on electron-electron scattering processes, electron-phonon coupling, localized electronic excitations, diffusivity of charged defects, and solid-state radiolysis. Here we show that a colossal synergy occurs between inelastic energy loss and pre-existing atomic defects created by elastic energy loss in single crystal strontiummore » titanate (SrTiO3), resulting in the formation of nanometer-sized amorphous tracks, but only in the narrow region with pre-existing defects. These defects locally decrease the electronic and atomic thermal conductivities and increase electron-phonon coupling, which locally increase the intensity of the thermal spike for each ion. This work identifies a major gap in understanding on the role of defects in electronic energy dissipation and electron-phonon coupling; it also provides insights for creating novel interfaces and nanostructures to functionalize thin film structures, including tunable electronic, ionic, magnetic and optical properties.« less
Synergy of elastic and inelastic energy loss on ion track formation in SrTiO3
Weber, William J.; Zarkadoula, Eva; Pakarinen, Olli H.; Sachan, Ritesh; Chisholm, Matthew F.; Liu, Peng; Xue, Haizhou; Jin, Ke; Zhang, Yanwen
2015-01-01
While the interaction of energetic ions with solids is well known to result in inelastic energy loss to electrons and elastic energy loss to atomic nuclei in the solid, the coupled effects of these energy losses on defect production, nanostructure evolution and phase transformations in ionic and covalently bonded materials are complex and not well understood due to dependencies on electron-electron scattering processes, electron-phonon coupling, localized electronic excitations, diffusivity of charged defects, and solid-state radiolysis. Here we show that a colossal synergy occurs between inelastic energy loss and pre-existing atomic defects created by elastic energy loss in single crystal strontium titanate (SrTiO3), resulting in the formation of nanometer-sized amorphous tracks, but only in the narrow region with pre-existing defects. These defects locally decrease the electronic and atomic thermal conductivities and increase electron-phonon coupling, which locally increase the intensity of the thermal spike for each ion. This work identifies a major gap in understanding on the role of defects in electronic energy dissipation and electron-phonon coupling; it also provides insights for creating novel interfaces and nanostructures to functionalize thin film structures, including tunable electronic, ionic, magnetic and optical properties. PMID:25578009
Surface tension, surface energy, and chemical potential due to their difference.
Hui, C-Y; Jagota, A
2013-09-10
It is well-known that surface tension and surface energy are distinct quantities for solids. Each can be regarded as a thermodynamic property related first by Shuttleworth. Mullins and others have suggested that the difference between surface tension and surface energy cannot be sustained and that the two will approach each other over time. In this work we show that in a single-component system where changes in elastic energy can be neglected, the chemical potential difference between the surface and bulk is proportional to the difference between surface tension and surface energy. By further assuming that mass transfer is driven by this chemical potential difference, we establish a model for the kinetics by which mass transfer removes the difference between surface tension and surface energy.
NASA Technical Reports Server (NTRS)
Srivastava, S. K.; Trajmar, S.; Chutjian, A.; Williams, W.
1976-01-01
A recently developed technique has been used to measure the ratios of elastic differential electron scattering cross sections (DCS) for SF6 and UF6 to those of He at electron impact energies of 5, 10, 15, 20, 30, 40, 50, 60, and 75 eV and at scattering angles of 20 to 135 deg. In order to obtain the absolute values of DCS from these ratios, He DCS of McConkey and Preston have been employed in the 20 to 90 deg range. At angles in the 90 to 135 deg range the recently determined cross sections of Srivastava and Trajmar have been utilized. From these DCS, elastic integral and momentum transfer cross sections have been obtained.
The Intermediate Energy Elastic Scattering of Protons by α-CLUSTER 20Ne and 24Mg Nuclei
NASA Astrophysics Data System (ADS)
Berezhnoy, Yu. A.; Mikhailyuk, V. P.; Pilipenko, V. V.
The multiple diffraction scattering theory and the α-cluster model with dispersion have been applied for calculations of the observables for the elastic scattering of intermediate energy protons by 20Ne and 24Mg nuclei. The target nuclei are considered as composed of the core (16O nucleus) and additional α-clusters (one α-cluster for 20Ne nucleus and a dumb-bell α-cluster configuration for 24Mg nucleus). Taking into account the α-cluster configuration of the core, it was supposed that the additional α-cluster or center of mass of the dumb-bell are arranged with the most probability inside or outside of the core. The calculated observables for the elastic p-20Ne and p-24Mg scattering are in agreement with the existing experimental data. The influence of the deformed core contribution on the behavior of the calculated observables also is tested.
Huang, Yunpeng; Lai, Feili; Zhang, Longsheng; Lu, Hengyi; Miao, Yue-E; Liu, Tianxi
2016-01-01
Three-dimensional (3D) all-carbon nanofibrous aerogels with good structural stability and elasticity are highly desirable in flexible energy storage/conversion devices. Hence, an efficient surface-induced co-assembly strategy is reported for the novel design and reconstruction of electrospun nanofibers into graphene/carbon nanofiber (CNF) composite aerogels (GCA) with hierarchical structures utilizing graphene flakes as cross-linkers. The as-obtained GCA monoliths possess interconnected macropores and integrated conductive networks, which exhibit high elasticity and great structural robustness. Benefitting from the largely increased surface area and charge-transfer efficiency derived from the multi-form firm interconnections (including pillaring, bridging and jointing) between graphene flakes and CNF ribs, GCA not only reveals prominent capacitive performance as supercapacitor electrode, but also shows excellent hydrogen evolution reaction activity in both acidic and alkaline solutions as a 3D template for decoration of few-layered MoSe2 nanosheets, holding great potentials for energy-related applications. PMID:27511271
Huang, Yunpeng; Lai, Feili; Zhang, Longsheng; Lu, Hengyi; Miao, Yue-E; Liu, Tianxi
2016-01-01
Three-dimensional (3D) all-carbon nanofibrous aerogels with good structural stability and elasticity are highly desirable in flexible energy storage/conversion devices. Hence, an efficient surface-induced co-assembly strategy is reported for the novel design and reconstruction of electrospun nanofibers into graphene/carbon nanofiber (CNF) composite aerogels (GCA) with hierarchical structures utilizing graphene flakes as cross-linkers. The as-obtained GCA monoliths possess interconnected macropores and integrated conductive networks, which exhibit high elasticity and great structural robustness. Benefitting from the largely increased surface area and charge-transfer efficiency derived from the multi-form firm interconnections (including pillaring, bridging and jointing) between graphene flakes and CNF ribs, GCA not only reveals prominent capacitive performance as supercapacitor electrode, but also shows excellent hydrogen evolution reaction activity in both acidic and alkaline solutions as a 3D template for decoration of few-layered MoSe2 nanosheets, holding great potentials for energy-related applications. PMID:27511271
NASA Astrophysics Data System (ADS)
Huang, Yunpeng; Lai, Feili; Zhang, Longsheng; Lu, Hengyi; Miao, Yue-E.; Liu, Tianxi
2016-08-01
Three-dimensional (3D) all-carbon nanofibrous aerogels with good structural stability and elasticity are highly desirable in flexible energy storage/conversion devices. Hence, an efficient surface-induced co-assembly strategy is reported for the novel design and reconstruction of electrospun nanofibers into graphene/carbon nanofiber (CNF) composite aerogels (GCA) with hierarchical structures utilizing graphene flakes as cross-linkers. The as-obtained GCA monoliths possess interconnected macropores and integrated conductive networks, which exhibit high elasticity and great structural robustness. Benefitting from the largely increased surface area and charge-transfer efficiency derived from the multi-form firm interconnections (including pillaring, bridging and jointing) between graphene flakes and CNF ribs, GCA not only reveals prominent capacitive performance as supercapacitor electrode, but also shows excellent hydrogen evolution reaction activity in both acidic and alkaline solutions as a 3D template for decoration of few-layered MoSe2 nanosheets, holding great potentials for energy-related applications.
Single-collision approximation for p{sup 3}-He elastic scattering at low energy
Abusini, M.
2009-06-15
A theoretical approach to studying four-body reactions of p{sup 3}-He elastic scattering that takes consistently into account the single-collision mechanism is reported. The theoretical results obtained by this method were compared with experimental data, and the agreement is found to be quite satisfactory.
Nuclear and partonic dynamics in high energy elastic nucleus-nucleus scattering
NASA Astrophysics Data System (ADS)
Małecki, Andrzej
1991-10-01
A hybrid description of diffraction which combines a geometrical modeling of multiple scattering with many-channel effects resulting from intrinsic dynamics on the nuclear and subnuclear level is presented. The application to 4-4He elastic scattering is satisfactory. Our analysis suggests that, at large momentum transfers, the parton constituents of nucleons immersed in nuclei are deconfined.
Nuclear and partonic dynamics in high energy elastic nucleus-nucleus scattering
Malecki, A. )
1991-10-01
A hybrid description of diffraction which combines a geometrical modeling of multiple scattering with many-channel effects resulting from intrinsic dynamics on the nuclear and subnuclear level is presented. The application to {sup 4}He-{sup 4}He elastic scattering is satisfactory. Our analysis suggests that, at large momentum transfers, the parton constituents of nucleons immersed in nuclei are deconfined.
The Effect of VMoS3 Point Defect on the Elastic Properties of Monolayer MoS2 with REBO Potentials.
Li, Minglin; Wan, Yaling; Tu, Liping; Yang, Yingchao; Lou, Jun
2016-12-01
Structural defects in monolayer molybdenum disulfide (MoS2) have significant influence on the electric, optical, thermal, chemical, and mechanical properties of the material. Among all the types of structural defects of the chemical vapor phase-grown monolayer MoS2, the VMoS3 point defect (a vacancy complex of Mo and three nearby S atoms) is another type of defect preferentially generated by the extended electron irradiation. Here, using the classical molecular dynamics simulation with reactive empirical bond-order (REBO) potential, we first investigate the effect of VMoS3 point defects on the elastic properties of monolayer MoS2 sheets. Under the constrained uniaxial tensile test, the elastic properties of monolayer MoS2 sheets containing VMoS3 vacancies with defect fraction varying from 0.01 to 0.1 are obtained based on the plane anisotropic constitutive relations of the material. It is found that the increase of VMoS3 vacancy concentration leads to the noticeable decrease in the elastic modulus but has a slight effect on Poisson's ratio. The maximum decrease of the elastic modulus is up to 25 %. Increasing the ambient temperature from 10 K to 500 K has trivial influences on the elastic modulus and Poisson's ratio for the monolayer MoS2 without defect and with 5 % VMoS3 vacancies. However, an anomalous parabolic relationship between the elastic modulus and the temperature is found in the monolayer MoS2 containing 0.1 % VMoS3 vacancy, bringing a crucial and fundamental issue to the application of monolayer MoS2 with defects.
California's biomass and its energy potential
Lucarelli, F.B. Jr.
1980-04-01
The potentials for using California's biomass for energy have been assessed. The study relies on the recent work of Amory Lovins and Lawrence Berkeley Laboratory's (LBL) Distributed Energy System's Project to specify an energy future for Californians. These works identify transportation fuels as the most valuable energy conversion for biomass. Within this context, the extent of five categories of terrestial biomass is estimated, in addition to the environmental impacts and monetary cost of collecting and transporting each biomass category. Estimates of the costs of transforming biomass into different fuels as well as a survey of government's role in a biomass energy program are presented. The major findings are summarized below. (1) California's existing biomass resources are sufficient to provide only 20 percent of its future liquid fuel requirements. (2) Meeting the full transportation demand with biomass derived fuels will require the development of exotic biomass sources such as kelp farms and significant reductions in automobile travel in the State. (3) Under assumptions of moderate increases in gasoline prices and without major new government incentives, the cost of transforming biomass into transport fuels will be competitive with the price of gasoline on a Btu basis by the year 1990. (4) The environmental impacts of collecting most forms of biomass are beneficial and should reduce air pollution from agricultural burning and water pollution from feedlot and dairy farm runoff. Moreover, the collection of logging residues should improve timber stand productivity and the harvest of chaparral should reduce the risk of wildfire in the State. (5) The institutional context for implementing biomass energy projects is complex and fragmented.
Theoretical studies of potential energy surfaces.
Harding, L. B.
2006-01-01
The goal of this program is to calculate accurate potential energy surfaces for both reactive and nonreactive systems. To do this the electronic Schroedinger equation must be solved. Our approach starts with multiconfiguration self-consistent field (MCSCF) reference wave functions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Dynamical electron correlation effects are included via multireference, singles and doubles configuration interaction (MRCI) calculations. With this approach, we are able to provide chemically useful predictions of the energetics for many systems. A second aspect of this program is the development of techniques to fit multi-dimensional potential surfaces to convenient, global, analytic functions that can then be used in dynamics calculations.
Computed potential energy surfaces for chemical reactions
NASA Technical Reports Server (NTRS)
Walch, Stephen P.; Levin, Eugene
1993-01-01
A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.
Theoretical studies of potential energy surfaces
Harding, L.B.
1993-12-01
The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.
Assessment of wind energy potential in Poland
NASA Astrophysics Data System (ADS)
Starosta, Katarzyna; Linkowska, Joanna; Mazur, Andrzej
2014-05-01
The aim of the presentation is to show the suitability of using numerical model wind speed forecasts for the wind power industry applications in Poland. In accordance with the guidelines of the European Union, the consumption of wind energy in Poland is rapidly increasing. According to the report of Energy Regulatory Office from 30 March 2013, the installed capacity of wind power in Poland was 2807MW from 765 wind power stations. Wind energy is strongly dependent on the meteorological conditions. Based on the climatological wind speed data, potential energy zones within the area of Poland have been developed (H. Lorenc). They are the first criterion for assessing the location of the wind farm. However, for exact monitoring of a given wind farm location the prognostic data from numerical model forecasts are necessary. For the practical interpretation and further post-processing, the verification of the model data is very important. Polish Institute Meteorology and Water Management - National Research Institute (IMWM-NRI) runs an operational model COSMO (Consortium for Small-scale Modelling, version 4.8) using two nested domains at horizontal resolutions of 7 km and 2.8 km. The model produces 36 hour and 78 hour forecasts from 00 UTC, for 2.8 km and 7 km domain resolutions respectively. Numerical forecasts were compared with the observation of 60 SYNOP and 3 TEMP stations in Poland, using VERSUS2 (Unified System Verification Survey 2) and R package. For every zone the set of statistical indices (ME, MAE, RMSE) was calculated. Forecast errors for aerological profiles are shown for Polish TEMP stations at Wrocław, Legionowo and Łeba. The current studies are connected with a topic of the COST ES1002 WIRE-Weather Intelligence for Renewable Energies.
Potential energy surfaces of superheavy nuclei
Bender, M.; Rutz, K.; Maruhn, J.A.; Greiner, W.; Reinhard, P.-G. Rutz, K.; Maruhn, J.A.; Greiner, W.
1998-10-01
We investigate the structure of the potential energy surfaces of the superheavy nuclei {sub 158}{sup 258}Fm{sub 100}, {sub 156}{sup 264}Hs{sub 108}, {sub 166}{sup 278}112, {sub 184}{sup 298}114, and {sub 172}{sup 292}120 within the framework of self-consistent nuclear models, i.e., the Skyrme-Hartree-Fock approach and the relativistic mean-field model. We compare results obtained with one representative parametrization of each model which is successful in describing superheavy nuclei. We find systematic changes as compared to the potential energy surfaces of heavy nuclei in the uranium region: there is no sufficiently stable fission isomer any more, the importance of triaxial configurations to lower the first barrier fades away, and asymmetric fission paths compete down to rather small deformation. Comparing the two models, it turns out that the relativistic mean-field model gives generally smaller fission barriers. {copyright} {ital 1998} {ital The American Physical Society}
Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole.
Li, Shaohong L; Xu, Xuefei; Hoyer, Chad E; Truhlar, Donald G
2015-09-01
Diabatization of potential energy surfaces is a technique that enables convenient molecular dynamics simulations of electronically nonadiabatic processes, but diabatization itself is nonunique and can be inconvenient; the best methods to achieve diabatization are still under study. Here, we present the diabatization of two electronic states of thioanisole in the S-CH3 bond stretching and C-C-S-C torsion two-dimensional nuclear coordinate space containing a conical intersection. We use two systematic methods: the (orbital-dependent) 4-fold way and the (orbital-free) Boys localization diabatization method. These very different methods yield strikingly similar diabatic potential energy surfaces that cross at geometries where the adiabatic surfaces are well separated and do not exhibit avoided crossings, and the contours of the diabatic gap and diabatic coupling are similar for the two methods. The validity of the diabatization is supported by comparing the nonadiabatic couplings calculated from the diabatic matrix elements to those calculated by direct differentiation of the adiabatic states.
Ashley-Ross, Miriam A; Perlman, Benjamin M; Gibb, Alice C; Long, John H
2014-02-01
Despite having no obvious anatomical modifications to facilitate movement over land, numerous small fishes from divergent teleost lineages make brief, voluntary terrestrial forays to escape poor aquatic conditions or to pursue terrestrial prey. Once stranded, these fishes produce a coordinated and effective "tail-flip" jumping behavior, wherein lateral flexion of the axial body into a C-shape, followed by contralateral flexion of the body axis, propels the fish into a ballistic flight-path that covers a distance of multiple body lengths. We ask: how do anatomical structures that evolved in one habitat generate effective movement in a novel habitat? Within this context, we hypothesized that the mechanical properties of the axial skeleton play a critical role in producing effective overland movement, and that tail-flip jumping species demonstrate enhanced elastic energy storage through increased body flexural stiffness or increased body curvature, relative to non-jumping species. To test this hypothesis, we derived a model to predict elastic recoil work from the morphology of the vertebral (neural and hemal) spines. From ground reaction force (GRF) measurements and high-speed video, we calculated elastic recoil work, flexural stiffness, and apparent material stiffness of the body for Micropterus salmoides (a non-jumper) and Kryptolebias marmoratus (adept tail-flip jumper). The model predicted no difference between the two species in work stored by the vertebral spines, and GRF data showed that they produce the same magnitude of mass-specific elastic recoil work. Surprisingly, non-jumper M. salmoides has a stiffer body than tail-flip jumper K. marmoratus. Many tail-flip jumping species possess enlarged, fused hypural bones that support the caudal peduncle, which suggests that the localized structures, rather than the entire axial skeleton, may explain differences in terrestrial performance. PMID:24388492
Energy potential of sugarcane and sweet sorghum
Elawad, S.H.; Gascho, G.J.; Shih, S.F.
1980-01-01
The potential of sugarcane and sweet sorghum as raw materials for the production of ethanol and petrochemical substitutes is discussed. Both crops belong to the grass family and are classified as C/sub 4/ malateformers which have the highest rate of photosynthesis among terrestrial plants. Large amounts of biomass are required to supply a significant fraction of US energy consumption. Biomass production could be substantially increased by including tops and leaves, adopting narrow row spacing and improving cultural practices. This presents challenges for cultivating, harvesting, and hauling the biomass to processing centers. Large plants and heavy capital investment are essential for energy production. Ethanol and ammonia are the most promising candidates of a biomass program. If sugarcane were to be used for biomass production, breeding programs should be directed for more fermentable sugars and fiber. Energy research on sweet sorghum should be done with syrup varieties. Sweet sorghum needs to be incorporated with other crops because of its short growing season. The disposal of stillage from an extensive ethanol industry may pose environmental problems.
Liu, Tianshu; Long, Rong; Hui, Chung-Yuen
2014-10-21
In this paper we present a theoretical study on how surface tension affects fracture of soft solids. In classical fracture theory, the resistance to fracture is partly attributed to the energy required to create new surfaces. Thus, the energy released to the crack tip must overcome the surface energy in order to propagate a crack. In soft materials, however, surface tension can cause significant deformation and can reduce the energy release rate for crack propagation by resisting the stretch of crack surfaces. We quantify this effect by studying the inflation of a penny-shaped crack in an infinite elastic body with applied pressure. To avoid numerical difficulty caused by singular fields near the crack tip, we derived an expression for the energy release rate which depends on the applied pressure, the surface tension, the inflated crack volume and the deformed crack area. This expression is evaluated using a newly developed finite element method with surface tension elements. Our calculation shows that, when the elasto-capillary number ω ≡ σ/Ea is sufficiently large, where σ is the isotropic surface tension, E is the small strain Young's modulus and a is the initial crack radius, both the energy release rate and the crack opening displacement of an incompressible neo-Hookean solid are significantly reduced by surface tension. For a sufficiently high elasto-capillary number, the energy release rate can be negative for applied pressure less than a critical amount, suggesting that surface tension can cause crack healing in soft elastic materials. PMID:25140489
NASA Astrophysics Data System (ADS)
Sekiguchi, K.; Wada, Y.; Miyazaki, J.; Taguchi, T.; Gebauer, U.; Dozono, M.; Kawase, S.; Kubota, Y.; Lee, C. S.; Maeda, Y.; Mashiko, T.; Miki, K.; Okamura, H.; Sakaguchi, S.; Sakai, H.; Sakamoto, N.; Sasano, M.; Shimizu, Y.; Takahashi, K.; Tang, T. L.; Uesaka, T.; Wakasa, T.; Yako, K.
With the aim of clarifying roles of the 3NFs in nuclei experimental programs with polarized deuterons beams at intermediate energies are in progress at RIKEN RI Beam Factory. As the first step, we have measured a complete set of deuteron analyzing powers in deuteron-proton elastic scattering at 250 and 294 MeV/nucleon. The obtained data are compared with the Faddeev calculations based on the modern nucleon-nucleon forces together with the Tucson-Melbourne'99, and UrbanaIX three nucleon forces.
NASA Astrophysics Data System (ADS)
Sekiguchi, K.; Okamura, H.; Wada, Y.; Miyazaki, J.; Taguchi, T.; Gebauer, U.; Dozono, M.; Kawase, S.; Kubota, Y.; Lee, C. S.; Maeda, Y.; Mashiko, T.; Miki, K.; Sakaguchi, S.; Sakai, H.; Sakamoto, N.; Sasano, M.; Shimizu, Y.; Takahashi, K.; Tang, R.; Uesaka, T.; Wakasa, T.; Yako, K.
2014-08-01
With the aim of clarifying roles of the 3NFs in nuclei experimental programs with the polarized deuteron beam at intermediate energies are in progress at RIKEN RI Beam Factory. As the first step, we have measured a complete set of deuteron analyzing powers in deuteron-proton elastic scattering at 250 and 294 MeV/nucleon. The obtained data are compared with the Faddeev calculations based on the modern nucleon-nucleon forces together with the Tucson-Melbourne'99, and UrbanaIX three nucleon forces.
Effect of high-energy X-ray doses on bone elastic properties and residual strains.
Singhal, A; Deymier-Black, Alix C; Almer, J D; Dunand, D C
2011-11-01
Bone X-ray irradiation occurs during medical treatments, sterilization of allografts, space travel and in vitro studies. High doses are known to affect the post-yield properties of bone, but their effect on the bone elastic properties is unclear. The effect of such doses on the mineral-organic interface has also not been adequately addressed. Here, the evolution of elastic properties and residual strains with increasing synchrotron X-ray dose (5-3880 kGy) is examined on bovine cortical bone. It is found that these doses affect neither the degree of nanometer-level load transfer between the hydroxyapatite (HAP) platelets and the collagen up to stresses of -60 MPa nor the microscopic modulus of collagen fibrils (both measured by synchrotron X-ray scattering during repeated in situ loading and unloading). However, the residual elastic strains in the HAP phase decrease markedly with increased irradiation, indicating damage at the HAP-collagen interface. The HAP residual strain also decreases after repeated loading/unloading cycles. These observations can be explained by temporary de-bonding at the HAP/collagen interface (thus reducing the residual strain), followed by rapid re-bonding (so that load transfer capability is not affected).
Induced Seismicity Potential of Energy Technologies
NASA Astrophysics Data System (ADS)
Hitzman, Murray
2013-03-01
Earthquakes attributable to human activities-``induced seismic events''-have received heightened public attention in the United States over the past several years. Upon request from the U.S. Congress and the Department of Energy, the National Research Council was asked to assemble a committee of experts to examine the scale, scope, and consequences of seismicity induced during fluid injection and withdrawal associated with geothermal energy development, oil and gas development, and carbon capture and storage (CCS). The committee's report, publicly released in June 2012, indicates that induced seismicity associated with fluid injection or withdrawal is caused in most cases by change in pore fluid pressure and/or change in stress in the subsurface in the presence of faults with specific properties and orientations and a critical state of stress in the rocks. The factor that appears to have the most direct consequence in regard to induced seismicity is the net fluid balance (total balance of fluid introduced into or removed from the subsurface). Energy technology projects that are designed to maintain a balance between the amount of fluid being injected and withdrawn, such as most oil and gas development projects, appear to produce fewer seismic events than projects that do not maintain fluid balance. Major findings from the study include: (1) as presently implemented, the process of hydraulic fracturing for shale gas recovery does not pose a high risk for inducing felt seismic events; (2) injection for disposal of waste water derived from energy technologies does pose some risk for induced seismicity, but very few events have been documented over the past several decades relative to the large number of disposal wells in operation; and (3) CCS, due to the large net volumes of injected fluids suggested for future large-scale carbon storage projects, may have potential for inducing larger seismic events.
Frauenfelder, Hans; Young, Robert D; Fenimore, Paul W
2013-10-24
The Mössbauer effect and quasi-elastic neutron scattering (QENS) from hydrated proteins yield sharp elastic lines that are accompanied by broad wings. Conventionally, the elastic line and the broad wings are treated as separate phenomena. We show that there is no separation; the entire spectrum consists of Lorentzians with the natural line width. In protein crystals, the shifts of the individual lines from the elastic center above about 150 K are caused by beta fluctuations in the hydration shell. Vibrations cause shifts in the entire temperature range but are best seen below about 150 K. We construct a microscopic model for the dynamics that is based on a random walk of the proteins in their free-energy landscape. The model yields approximate values for the steps in the energy landscape. Remarkably, the quantum electrodynamic concept of gamma rays is needed to justify the model. PMID:23962200
Communication: Certifying the potential energy landscape
NASA Astrophysics Data System (ADS)
Mehta, Dhagash; Hauenstein, Jonathan D.; Wales, David J.
2013-05-01
It is highly desirable for numerical approximations to stationary points for a potential energy landscape to lie in the corresponding quadratic convergence basin. However, it is possible that an approximation may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the actual stationary point when further optimization is attempted. Proving that a numerical approximation will quadratically converge to the associated stationary point is termed certification. Here, we apply Smale's α-theory to stationary points, providing a certification serving as a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed. As a practical example, employing recently developed certification algorithms, we show how the α-theory can be used to certify all the known minima and transition states of Lennard-Jones LJN atomic clusters for N = 7, …, 14.
Certification and the potential energy landscape
NASA Astrophysics Data System (ADS)
Mehta, Dhagash; Hauenstein, Jonathan D.; Wales, David J.
2014-06-01
Typically, there is no guarantee that a numerical approximation obtained using standard nonlinear equation solvers is indeed an actual solution, meaning that it lies in the quadratic convergence basin. Instead, it may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the corresponding stationary point when further optimization is attempted. In some cases, these non-solutions could be misleading. Proving that a numerical approximation will quadratically converge to a stationary point is termed certification. In this report, we provide details of how Smale's α-theory can be used to certify numerically obtained stationary points of a potential energy landscape, providing a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed.
Tensor decomposition in potential energy surface representations.
Ostrowski, Lukas; Ziegler, Benjamin; Rauhut, Guntram
2016-09-14
In order to reduce the operation count in vibration correlation methods, e.g., vibrational configuration interaction (VCI) theory, a tensor decomposition approach has been applied to the analytical representations of multidimensional potential energy surfaces (PESs). It is shown that a decomposition of the coefficients within the individual n-mode coupling terms in a multimode expansion of the PES is feasible and allows for convenient contractions of one-dimensional integrals with these newly determined factor matrices. Deviations in the final VCI frequencies of a set of small molecules were found to be negligible once the rank of the factors matrices is chosen appropriately. Recommendations for meaningful ranks are provided and different algorithms are discussed. PMID:27634247
Certification and the potential energy landscape
Mehta, Dhagash; Hauenstein, Jonathan D.; Wales, David J.
2014-06-14
Typically, there is no guarantee that a numerical approximation obtained using standard nonlinear equation solvers is indeed an actual solution, meaning that it lies in the quadratic convergence basin. Instead, it may lie only in the linear convergence basin, or even in a chaotic region, and hence not converge to the corresponding stationary point when further optimization is attempted. In some cases, these non-solutions could be misleading. Proving that a numerical approximation will quadratically converge to a stationary point is termed certification. In this report, we provide details of how Smale's α-theory can be used to certify numerically obtained stationary points of a potential energy landscape, providing a mathematical proof that the numerical approximation does indeed correspond to an actual stationary point, independent of the precision employed.
Computed potential energy surfaces for chemical reactions
NASA Technical Reports Server (NTRS)
Walch, Stephen P.
1988-01-01
The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI calculations using the (4s3p2d1f/3s2p1d) basis set, with additional single point calculations at the stationary points of the potential energy surface using the (5s4p3d2f/4s3p2d) basis set. These calculations represent the most extensive set of ab initio calculations completed to date, yielding a zero point corrected barrier for HN2 dissociation of approx. 8.5 kcal mol/1. The lifetime of the HN2 species is estimated from the calculated geometries and energetics using both conventional Transition State Theory and a method which utilizes an Eckart barrier to compute one dimensional quantum mechanical tunneling effects. It is concluded that the lifetime of the HN2 species is very short, greatly limiting its role in both termolecular recombination reactions and combustion processes.
The Wind Energy Potential of Kurdistan, Iran.
Arefi, Farzad; Moshtagh, Jamal; Moradi, Mohammad
2014-01-01
In the current work by using statistical methods and available software, the wind energy assessment of prone regions for installation of wind turbines in, Qorveh, has been investigated. Information was obtained from weather stations of Baneh, Bijar, Zarina, Saqez, Sanandaj, Qorveh, and Marivan. The monthly average and maximum of wind speed were investigated between the years 2000-2010 and the related curves were drawn. The Golobad curve (direction and percentage of dominant wind and calm wind as monthly rate) between the years 1997-2000 was analyzed and drawn with plot software. The ten-minute speed (at 10, 30, and 60 m height) and direction (at 37.5 and 10 m height) wind data were collected from weather stations of Iranian new energy organization. The wind speed distribution during one year was evaluated by using Weibull probability density function (two-parametrical), and the Weibull curve histograms were drawn by MATLAB software. According to the average wind speed of stations and technical specifications of the types of turbines, the suitable wind turbine for the station was selected. Finally, the Divandareh and Qorveh sites with favorable potential were considered for installation of wind turbines and construction of wind farms.
The Wind Energy Potential of Kurdistan, Iran
Arefi, Farzad; Moshtagh, Jamal; Moradi, Mohammad
2014-01-01
In the current work by using statistical methods and available software, the wind energy assessment of prone regions for installation of wind turbines in, Qorveh, has been investigated. Information was obtained from weather stations of Baneh, Bijar, Zarina, Saqez, Sanandaj, Qorveh, and Marivan. The monthly average and maximum of wind speed were investigated between the years 2000–2010 and the related curves were drawn. The Golobad curve (direction and percentage of dominant wind and calm wind as monthly rate) between the years 1997–2000 was analyzed and drawn with plot software. The ten-minute speed (at 10, 30, and 60 m height) and direction (at 37.5 and 10 m height) wind data were collected from weather stations of Iranian new energy organization. The wind speed distribution during one year was evaluated by using Weibull probability density function (two-parametrical), and the Weibull curve histograms were drawn by MATLAB software. According to the average wind speed of stations and technical specifications of the types of turbines, the suitable wind turbine for the station was selected. Finally, the Divandareh and Qorveh sites with favorable potential were considered for installation of wind turbines and construction of wind farms. PMID:27355042
Thermophotovoltaic energy conversion: Technology and market potential
NASA Astrophysics Data System (ADS)
Ostrowski, Leon J.; Pernisz, Udo C.; Fraas, Lewis M.
1996-02-01
This report contains material displayed on poster panels during the Conference. The purpose of the contribution was to present a summary of the business overview of thermophotovoltaic generation of electricity and its market potential. The market analysis has shown that the TPV market, while currently still in an early nucleation phase, is evolving into a range of small niche markets out of which larger-size opportunities can emerge. Early commercial applications on yachts and recreational vehicles which require a quiet and emission-free compact electrical generator fit the current TPV technology and economics. Follow-on residential applications are attractive since they can combine generation of electricity with space and hot water heating in a co-generation system. Development of future markets in transportation, both private and communal or industrial, will be driven by legislation requiring emission-free vehicles, and by a reduction in TPV systems cost. As a result of ``moving down the learning curve,'' growing power and consumer markets are predicted to come into reach of TPV systems, a development favored by high overall energy conversion efficiency due to high radiation energy density and to high electric conversion efficiency available with photovoltaic cells.
The Wind Energy Potential of Kurdistan, Iran.
Arefi, Farzad; Moshtagh, Jamal; Moradi, Mohammad
2014-01-01
In the current work by using statistical methods and available software, the wind energy assessment of prone regions for installation of wind turbines in, Qorveh, has been investigated. Information was obtained from weather stations of Baneh, Bijar, Zarina, Saqez, Sanandaj, Qorveh, and Marivan. The monthly average and maximum of wind speed were investigated between the years 2000-2010 and the related curves were drawn. The Golobad curve (direction and percentage of dominant wind and calm wind as monthly rate) between the years 1997-2000 was analyzed and drawn with plot software. The ten-minute speed (at 10, 30, and 60 m height) and direction (at 37.5 and 10 m height) wind data were collected from weather stations of Iranian new energy organization. The wind speed distribution during one year was evaluated by using Weibull probability density function (two-parametrical), and the Weibull curve histograms were drawn by MATLAB software. According to the average wind speed of stations and technical specifications of the types of turbines, the suitable wind turbine for the station was selected. Finally, the Divandareh and Qorveh sites with favorable potential were considered for installation of wind turbines and construction of wind farms. PMID:27355042
NASA Astrophysics Data System (ADS)
Magazó, Salvatore; Migliardo, Federica; Benedetto, Antonio
2012-10-01
Recently [S. Magazù et al., Rev. Sci. Instrum. 82, 105115 (2011), 10.1063/1.3641870] we have proposed a new method for characterizing, by neutron scattering, the dynamical properties of complex material systems, such as, the ones of interest in the biophysical field. This approach called Resolution Elastic Neutron Scattering, in short RENS, is based on the detection of the elastically scattered neutron intensity as a function of the instrumental energy resolution. By experimental, theoretical, and numerical findings, we have pointed out that an inflection point occurs in the elastic intensity when the system relaxation time approaches the instrumental energy resolution time. This approach, differently from quasi-elastic neutron scattering (QENS), gives the chance to evaluate the system relaxation times without using pre-defined models that can be wrong and/or misleading. Here, we reply to a Comment on the above-mentioned main paper in which Wuttke proposes a different approach to evaluate the above-mentioned inflection point; on this regard, it should be noticed that the existence of the inflection point, which is the main topic of our work, is not questioned and that the approach proposed by Wuttke in the Comment, although valid for a class of dynamical processes, is not applicable when different and distinct processes occur simultaneously at different time scale.
Energy resource potential of natural gas hydrates
Collett, T.S.
2002-01-01
The discovery of large gas hydrate accumulations in terrestrial permafrost regions of the Arctic and beneath the sea along the outer continental margins of the world's oceans has heightened interest in gas hydrates as a possible energy resource. However, significant to potentially insurmountable technical issues must be resolved before gas hydrates can be considered a viable option for affordable supplies of natural gas. The combined information from Arctic gas hydrate studies shows that, in permafrost regions, gas hydrates may exist at subsurface depths ranging from about 130 to 2000 m. The presence of gas hydrates in offshore continental margins has been inferred mainly from anomalous seismic reflectors, known as bottom-simulating reflectors, that have been mapped at depths below the sea floor ranging from about 100 to 1100 m. Current estimates of the amount of gas in the world's marine and permafrost gas hydrate accumulations are in rough accord at about 20,000 trillion m3. Disagreements over fundamental issues such as the volume of gas stored within delineated gas hydrate accumulations and the concentration of gas hydrates within hydrate-bearing strata have demonstrated that we know little about gas hydrates. Recently, however, several countries, including Japan, India, and the United States, have launched ambitious national projects to further examine the resource potential of gas hydrates. These projects may help answer key questions dealing with the properties of gas hydrate reservoirs, the design of production systems, and, most important, the costs and economics of gas hydrate production.
The {sup 6}He Optical Potential at energies around the Coulomb barrier
Fernandez-Garcia, J. P.; Alvarez, M. A. G.; Moro, A. M.
2010-04-26
We present an Optical Model (OM) study of {sup 6}He on {sup 208}Pb elastic scattering data, measured at laboratory energies around the Coulomb barrier (E{sub lab} = 14, 16, 18, 22, and 27 MeV)[1]. For the projectile-target bare interaction, we use the microscopic Sao Paulo Potential (SPP). This bare interaction is supplemented with a Coulomb Dipole Polarization (CDP) potential, as well as a diffuse complex Woods-Saxon potential. Four-body Continuum-Discretized-Coupled-Channels (CDCC) calculations have been performed in order to support the optical model analysis. We have also studied the alpha channel, which is the dominant reaction process. In the analysis of this channel, we compare the angular and energy distributions of the alpha particles measured at 22 MeV, with Distorted Wave Born Approximation (DWBA) calculations.
An ab initio method for locating potential energy minima
Bock, Nicolas; Peery, Travis; Venneri, Giulia; Chisolm, Eric; Wallace, Duane; Lizarraga, Raquel; Holmstrom, Erik
2009-01-01
We study the potential energy landscape underlying the motion of monatomic liquids by quenching from random initial configurations (stochastic configurations) to the nearest local minimum of the potential energy. We show that this procedure reveals the underlying potential energy surface directly. This is in contrast to the common technique of quenching from a molecular dynamics trajectory which does not allow a direct view of the underlying potential energy surface, but needs to be corrected for thermodynamic weighting factors.
NASA Astrophysics Data System (ADS)
Wang, Xiaoqiang; Ju, Lili; Du, Qiang
2016-07-01
The Willmore flow formulated by phase field dynamics based on the elastic bending energy model has been widely used to describe the shape transformation of biological lipid vesicles. In this paper, we develop and investigate some efficient and stable numerical methods for simulating the unconstrained phase field Willmore dynamics and the phase field Willmore dynamics with fixed volume and surface area constraints. The proposed methods can be high-order accurate and are completely explicit in nature, by combining exponential time differencing Runge-Kutta approximations for time integration with spectral discretizations for spatial operators on regular meshes. We also incorporate novel linear operator splitting techniques into the numerical schemes to improve the discrete energy stability. In order to avoid extra numerical instability brought by use of large penalty parameters in solving the constrained phase field Willmore dynamics problem, a modified augmented Lagrange multiplier approach is proposed and adopted. Various numerical experiments are performed to demonstrate accuracy and stability of the proposed methods.
Mathie, E.L.; Smith, G.R.; Boschitz, E.T.; Meyer, M.; Vogler, F.; Daum, M.; Mango, S.; Konter, J.A.
1983-12-01
The ..pi..-d elastic differential cross-section and the vector analyzing power have been measured between CTHETA/sub c.m./ = 95/sup 0/ and 165/sup 0/ at incident pion energies between 117 and 151 MeV. Both observables show a smooth behavior as a function of angle and energy.
Transportation Energy Use and Conservation Potential
ERIC Educational Resources Information Center
Hirst, Eric
1973-01-01
Analyzes transportation energy consumption and energy intensiveness for inter-city freight and passenger traffic and urban passenger traffic with the definition of energy intensiveness as Btu per ton-mile or per passenger-mile. Indicates that public education is one of three ways to achieve the goals of energy conservation. (CC)
Elasticity theory of smectic and canonic mesophases
Stallinga, S.; Vertogen, G. )
1995-01-01
The general theory of elasticity for smectic and canonic mesophases is formulated, starting from the assumption that the equilibrium state is spatially periodic. The various surface terms appearing in the deformation free energy density are considered as well. The effective description of the elastic behavior of a general nonchiral smectic mesophase involves one positional elastic constant, 16 bulk orientational elastic constants, and six surface orientational elastic constants. One additional bulk orientational elastic constant is required for the description of a general chiral smectic mesophase. The effective description of the elastic behavior of a general nonchiral canonic mesophase involves six positional elastic constants and three bulk orientational elastic constants. In this case the property of chirality does not introduce additional orientational elastic constants. The elastic constants for some relevant smectic and canonic mesophases are given, including the elastic constants for the antiferroelectric Sm-[ital C][sub [ital A
Advanced Potential Energy Surfaces for Molecular Simulation.
Albaugh, Alex; Boateng, Henry A; Bradshaw, Richard T; Demerdash, Omar N; Dziedzic, Jacek; Mao, Yuezhi; Margul, Daniel T; Swails, Jason; Zeng, Qiao; Case, David A; Eastman, Peter; Wang, Lee-Ping; Essex, Jonathan W; Head-Gordon, Martin; Pande, Vijay S; Ponder, Jay W; Shao, Yihan; Skylaris, Chris-Kriton; Todorov, Ilian T; Tuckerman, Mark E; Head-Gordon, Teresa
2016-09-22
Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models and algorithmic improvements that can ameliorate their cost, underdeveloped interfaces and limited dissemination in computational code bases that are widely used in the computational chemistry community, and software implementations that have not kept pace with modern high-performance computing (HPC) architectures, such as multicore CPUs and modern graphics processing units (GPUs). In this Feature Article we review recent progress made in these areas, including well-defined polarization approximations and new multipole electrostatic formulations, novel methods for solving the mutual polarization equations and increasing the MD time step, combining linear-scaling electronic structure methods with new QM/MM methods that account for mutual polarization between the two regions, and the greatly improved software deployment of these models and methods onto GPU and CPU hardware platforms. We have now approached an era where multipole-based polarizable force fields can be routinely used to obtain computational results comparable to state-of-the-art density functional theory while reaching sampling statistics that are acceptable when compared to that obtained from simpler fixed partial charge force fields.
Advanced Potential Energy Surfaces for Molecular Simulation.
Albaugh, Alex; Boateng, Henry A; Bradshaw, Richard T; Demerdash, Omar N; Dziedzic, Jacek; Mao, Yuezhi; Margul, Daniel T; Swails, Jason; Zeng, Qiao; Case, David A; Eastman, Peter; Wang, Lee-Ping; Essex, Jonathan W; Head-Gordon, Martin; Pande, Vijay S; Ponder, Jay W; Shao, Yihan; Skylaris, Chris-Kriton; Todorov, Ilian T; Tuckerman, Mark E; Head-Gordon, Teresa
2016-09-22
Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models and algorithmic improvements that can ameliorate their cost, underdeveloped interfaces and limited dissemination in computational code bases that are widely used in the computational chemistry community, and software implementations that have not kept pace with modern high-performance computing (HPC) architectures, such as multicore CPUs and modern graphics processing units (GPUs). In this Feature Article we review recent progress made in these areas, including well-defined polarization approximations and new multipole electrostatic formulations, novel methods for solving the mutual polarization equations and increasing the MD time step, combining linear-scaling electronic structure methods with new QM/MM methods that account for mutual polarization between the two regions, and the greatly improved software deployment of these models and methods onto GPU and CPU hardware platforms. We have now approached an era where multipole-based polarizable force fields can be routinely used to obtain computational results comparable to state-of-the-art density functional theory while reaching sampling statistics that are acceptable when compared to that obtained from simpler fixed partial charge force fields. PMID:27513316
Mechanism of Resilin Elasticity
Qin, Guokui; Hu, Xiao; Cebe, Peggy; Kaplan, David L.
2012-01-01
Resilin is critical in the flight and jumping systems of insects as a polymeric rubber-like protein with outstanding elasticity. However, insight into the underlying molecular mechanisms responsible for resilin elasticity remains undefined. Here we report the structure and function of resilin from Drosophila CG15920. A reversible beta-turn transition was identified in the peptide encoded by exon III and for full length resilin during energy input and release, features that correlate to the rapid deformation of resilin during functions in vivo. Micellar structures and nano-porous patterns formed after beta-turn structures were present via changes in either the thermal or mechanical inputs. A model is proposed to explain the super elasticity and energy conversion mechanisms of resilin, providing important insight into structure-function relationships for this protein. Further, this model offers a view of elastomeric proteins in general where beta-turn related structures serve as fundamental units of the structure and elasticity. PMID:22893127
Thorpe, Chavaunne T.; Godinho, Marta S.C.; Riley, Graham P.; Birch, Helen L.; Clegg, Peter D.; Screen, Hazel R.C.
2015-01-01
While the predominant function of all tendons is to transfer force from muscle to bone and position the limbs, some tendons additionally function as energy stores, reducing the cost of locomotion. Energy storing tendons experience extremely high strains and need to be able to recoil efficiently for maximum energy storage and return. In the equine forelimb, the energy storing superficial digital flexor tendon (SDFT) has much higher failure strains than the positional common digital extensor tendon (CDET). However, we have previously shown that this is not due to differences in the properties of the SDFT and CDET fascicles (the largest tendon subunits). Instead, there is a greater capacity for interfascicular sliding in the SDFT which facilitates the greater extensions in this particular tendon (Thorpe et al., 2012). In the current study, we exposed fascicles and interfascicular matrix (IFM) from the SDFT and CDET to cyclic loading followed by a test to failure. The results show that IFM mechanical behaviour is not a result of irreversible deformation, but the IFM is able to withstand cyclic loading, and is more elastic in the SDFT than in the CDET. We also assessed the effect of ageing on IFM properties, demonstrating that the IFM is less able to resist repetitive loading as it ages, becoming stiffer with increasing age in the SDFT. These results provide further indications that the IFM is important for efficient function in energy storing tendons, and age-related alterations to the IFM may compromise function and predispose older tendons to injury. PMID:25958330
NASA Astrophysics Data System (ADS)
Liu, X. J.; Zhou, Z. F.; Yang, L. W.; Li, J. W.; Xie, G. F.; Fu, S. Y.; Sun, C. Q.
2011-04-01
As a group of wonder materials, gold and silver at the nanoscale demonstrate many intriguing properties that cannot be seen from their bulk counterparts. However, consistent insight into the mechanism behind the fascinations and their interdependence given by one integrated model is highly desirable. Based on Goldschmidt-Pauling's rule of bond contraction and its extension to the local bond energy, binding energy density, and atomic cohesive energy, we have developed such a model that is able to reconcile the observed size dependence of the lattice strain, core level shift, elastic modulus, and thermal stability of Au and Ag nanostructures from the perspective of skin-depth bond order loss. Theoretical reproduction of the measured size trends confirms that the undercoordination-induced local bond contraction, bond strength gain, and the associated binding energy density gain, the cohesive energy loss and the tunable fraction of such undercoordinated atoms dictate the observed fascinations, which should shed light on the understanding of the unusual behavior of other nanostructured materials as well.
Thorpe, Chavaunne T; Godinho, Marta S C; Riley, Graham P; Birch, Helen L; Clegg, Peter D; Screen, Hazel R C
2015-12-01
While the predominant function of all tendons is to transfer force from muscle to bone and position the limbs, some tendons additionally function as energy stores, reducing the cost of locomotion. Energy storing tendons experience extremely high strains and need to be able to recoil efficiently for maximum energy storage and return. In the equine forelimb, the energy storing superficial digital flexor tendon (SDFT) has much higher failure strains than the positional common digital extensor tendon (CDET). However, we have previously shown that this is not due to differences in the properties of the SDFT and CDET fascicles (the largest tendon subunits). Instead, there is a greater capacity for interfascicular sliding in the SDFT which facilitates the greater extensions in this particular tendon (Thorpe et al., 2012). In the current study, we exposed fascicles and interfascicular matrix (IFM) from the SDFT and CDET to cyclic loading followed by a test to failure. The results show that IFM mechanical behaviour is not a result of irreversible deformation, but the IFM is able to withstand cyclic loading, and is more elastic in the SDFT than in the CDET. We also assessed the effect of ageing on IFM properties, demonstrating that the IFM is less able to resist repetitive loading as it ages, becoming stiffer with increasing age in the SDFT. These results provide further indications that the IFM is important for efficient function in energy storing tendons, and age-related alterations to the IFM may compromise function and predispose older tendons to injury.
NASA Technical Reports Server (NTRS)
Greene, E. F.; Hall, R. B.; Mason, E. A.
1975-01-01
The energy threshold behavior of elastic rainbow scattering near the transition to orbiting is derived. Analysis of the energy dependence of the rainbow angle shows that the full range from high energies down to orbiting can be fitted with two parameters. Thus, measurements of the rainbow angle can give essentially only two pieces of information about the potential. For potentials of common shapes, such measurements are sensitive to regions of the potential just beyond the minimum and give information about the shape of the potential in this range. However, neither a minimum nor a point of inflection in the potential is necessary for rainbow scattering.
Zorko, A.; Kokalj, J.; Komelj, M.; Adamopoulos, O.; Luetkens, H.; Arčon, D.; Lappas, A.
2015-01-01
Inhomogeneity in the ground state is an intriguing, emergent phenomenon in magnetism. Recently, it has been observed in the magnetostructural channel of the geometrically frustrated α-NaMnO2, for the first time in the absence of active charge degrees of freedom. Here we report an in-depth numerical and local-probe experimental study of the isostructural sister compound CuMnO2 that emphasizes and provides an explanation for the crucial differences between the two systems. The experimentally verified, much more homogeneous, ground state of the stoichiometric CuMnO2 is attributed to the reduced magnetoelastic competition between the counteracting magnetic-exchange and elastic-energy contributions. The comparison of the two systems additionally highlights the role of disorder and allows the understanding of the puzzling phenomenon of phase separation in uniform antiferromagnets. PMID:25786810
Design guidance for elastic followup
Naugle, F.V.
1983-01-01
The basic mechanism of elastic followup is discussed in relation to piping design. It is shown how mechanistic insight gained from solutions for a two-bar problem can be used to identify dominant design parameters and to determine appropriate modifications where elastic followup is a potential problem. It is generally recognized that quantitative criteria are needed for elastic followup in the creep range where badly unbalanced lines can pose potential problems. Approaches for criteria development are discussed.
Energy in America: Progress and Potential.
ERIC Educational Resources Information Center
American Petroleum Inst., Washington, DC.
An overview of America's energy situation is presented with emphasis on recent progress, the risk of depending upon foreign oil, and policy choices. Section one reviews the energy problems of the 1970s, issues of the 1980s, concerns for the future, and choices that if made today could alleviate future problems. Section two examines past problems,…
Energy conservation potential of surface modification technologies
Le, H.K.; Horne, D.M.; Silberglitt, R.S.
1985-09-01
This report assesses the energy conservation impact of surface modification technologies on the metalworking industries. The energy conservation impact of surface modification technologies on the metalworking industries is assessed by estimating their friction and wear tribological sinks and the subsequent reduction in these sinks when surface modified tools are used. Ion implantation, coatings, and laser and electron beam surface modifications are considered.
The Potential Energy of an Autoencoder.
Kamyshanska, Hanna; Memisevic, Roland
2015-06-01
Autoencoders are popular feature learning models, that are conceptually simple, easy to train and allow for efficient inference. Recent work has shown how certain autoencoders can be associated with an energy landscape, akin to negative log-probability in a probabilistic model, which measures how well the autoencoder can represent regions in the input space. The energy landscape has been commonly inferred heuristically, by using a training criterion that relates the autoencoder to a probabilistic model such as a Restricted Boltzmann Machine (RBM). In this paper we show how most common autoencoders are naturally associated with an energy function, independent of the training procedure, and that the energy landscape can be inferred analytically by integrating the reconstruction function of the autoencoder. For autoencoders with sigmoid hidden units, the energy function is identical to the free energy of an RBM, which helps shed light onto the relationship between these two types of model. We also show that the autoencoder energy function allows us to explain common regularization procedures, such as contractive training, from the perspective of dynamical systems. As a practical application of the energy function, a generative classifier based on class-specific autoencoders is presented.
HIGH ENERGY PHYSICS POTENTIAL AT MUON COLLIDERS
PARSA,Z.
2000-04-07
In this paper, high energy physics possibilities and future colliders are discussed. The {mu}{sup +} {mu}{sup {minus}} collider and experiments with high intensity muon beams as the stepping phase towards building Higher Energy Muon Colliders (HEMC) are briefly reviewed and encouraged.
Semari, F.; Khenata, R.; Rabah, M.; Bouhemadou, A.; Bin Omran, S.; Reshak, Ali H.; Rached, D.
2010-12-15
The structural, elastic, electronic, and optical properties of cubic spinel MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4} compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with the mixed basis FP/APW+lo method. The exchange and correlation potential is treated by the generalized-gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism is also applied to optimize the corresponding potential for band structure calculations. The ground state properties, including the lattice constants, the internal parameter, the bulk modulus, and the pressure derivative of the bulk modulus are in reasonable agreement with the available data. Using the total energy-strain technique, we have determined the full set of first-order elastic constants C{sub ij} and their pressure dependence, which have not been calculated or measured yet. The shear modulus, Young's modulus, and Poisson's ratio are calculated for polycrystalline XIn{sub 2}S{sub 4} aggregates. The Debye temperature is estimated from the average sound velocity. Electronic band structures show a direct band gap ({Gamma}-{Gamma}) for MgIn{sub 2}S{sub 4} and an indirect band gap (K-{Gamma}) for CdIn{sub 2}S{sub 4}. The calculated band gaps with EVGGA show a significant improvement over the GGA. The optical constants, including the dielectric function {epsilon}({omega}), the refractive index n({omega}), the reflectivity R({omega}), and the energy loss function L({omega}) were calculated for radiation up to 30 eV. -- Graphical abstract: Calculated total and partial densities of states for MgIn{sub 2}S{sub 4} and CdIn{sub 2}S{sub 4}
NASA Astrophysics Data System (ADS)
Kuang, Jun; Dai, Zhaohe; Liu, Luqi; Yang, Zhou; Jin, Ming; Zhang, Zhong
2015-05-01
Nanostructured carbon material based three-dimensional porous architectures have been increasingly developed for various applications, e.g. sensors, elastomer conductors, and energy storage devices. Maintaining architectures with good mechanical performance, including elasticity, load-bearing capacity, fatigue resistance and mechanical stability, is prerequisite for realizing these functions. Though graphene and CNT offer opportunities as nanoscale building blocks, it still remains a great challenge to achieve good mechanical performance in their microarchitectures because of the need to precisely control the structure at different scales. Herein, we fabricate a hierarchical honeycomb-like structured hybrid foam based on both graphene and CNT. The resulting materials possess excellent properties of combined high specific strength, elasticity and mechanical stability, which cannot be achieved in neat CNT and graphene foams. The improved mechanical properties are attributed to the synergistic-effect-induced highly organized, multi-scaled hierarchical architectures. Moreover, with their excellent electrical conductivity, we demonstrated that the hybrid foams could be used as pressure sensors in the fields related to artificial skin.Nanostructured carbon material based three-dimensional porous architectures have been increasingly developed for various applications, e.g. sensors, elastomer conductors, and energy storage devices. Maintaining architectures with good mechanical performance, including elasticity, load-bearing capacity, fatigue resistance and mechanical stability, is prerequisite for realizing these functions. Though graphene and CNT offer opportunities as nanoscale building blocks, it still remains a great challenge to achieve good mechanical performance in their microarchitectures because of the need to precisely control the structure at different scales. Herein, we fabricate a hierarchical honeycomb-like structured hybrid foam based on both graphene and
Analysis of energy dissipation and deposition in elastic bodies impacting at hypervelocities
NASA Technical Reports Server (NTRS)
Medina, David F.; Allahdadi, Firooz A.
1992-01-01
A series of impact problems were analyzed using the Eulerian hydrocode CTH. The objective was to quantify the amount of energy dissipated locally by a projectile-infinite plate impact. A series of six impact problems were formulated such that the mass and speed of each projectile were varied in order to allow for increasing speed with constant kinetic energy. The properties and dimensions of the plate were the same for each projectile impact. The resulting response of the plate was analyzed for global Kinetic Energy, global momentum, and local maximum shear stress. The percentage of energy dissipated by the various hypervelocity impact phenomena appears as a relative change of shear stress at a point away from the impact in the plate.
Hoshino, M; Limão-Vieira, P; Anzai, K; Kato, H; Cho, H; Mogi, D; Tanioka, T; Ferreira da Silva, F; Almeida, D; Blanco, F; García, G; Ingólfsson, O; Tanaka, H
2014-09-28
We report absolute elastic differential cross sections for electron interactions with the C4F6 isomers, hexafluoro-1,3-butadiene (1,3-C4F6), hexafluoro-2-butyne (2-C4F6), and hexafluorocyclobutene (c-C4F6). The incident electron energy range is 1.5-200 eV, and the scattered electron angular range for the differential measurements varies from 15° to 150°. In all cases the absolute scale of the differential cross section was set using the relative flow technique, with helium as the reference species. Atomic-like behaviour in these scattering systems is shown here for the first time, and is further investigated by comparing the elastic cross sections for the C4F6 isomers with other fluorinated molecules, such as SF6 and CnF6 (n = 2, 3, and 6). We note that for all the six-F containing molecules, the scattering process for electron energies above 30 eV is indistinguishable. Finally, we report results for calculations of elastic differential cross sections for electron scattering from each of these isomers, within an optical potential method and assuming a screened corrected independent atom representation. The level of agreement between these calculations and our measurements is found to be quite remarkable in all cases.
Energy Savings Potential and Research & Development Opportunities for Commercial Refrigeration
none,
2009-09-01
This study documents the energy consumption of commercial refrigeration equipment (CRE) in the U.S. and evaluated the energy savings potential of various technologies and energy efficiency measures that could be applied to such equipment. The study provided an overview of CRE applications, assessed the energy-savings potential of CRE in the U.S., outline key barriers to adoption of energy-savings technologies, and recommended opportunities for advanced energy saving technology research. The study was modeled after an earlier 1996 report by Arthur D. Little, Inc., and updated key information, examined more equipment types, and outlined long-term research and development opportunities.
Energy savings potential from energy-conserving irrigation systems
Wilfert, G.L.; Patton, W.P.; Harrer, B.J.; Clark, M.A.
1982-11-01
This report systematically compares, within a consistent framework, the technical and economic characteristics of energy-conserving irrigation systems with those of conventional irrigation systems and to determine total energy savings. Levelized annual costs of owning and operating both energy-conserving and conventional irrigation systems have been developed and compared for all 17 states to account for the differences in energy costs and irrigation conditions in each state. Market penetration of energy-conserving systems is assessed for those systems having lower levelized annual costs than conventional systems performing the same function. Annual energy savings were computed by matching the energy savings per system with an assumed maximum market penetration of 100 percent in those markets where the levelized annual costs of energy-conserving systems are lower than the levelized annual costs of conventional systems.
Regional Differences in the Price-Elasticity of Demand for Energy
Bernstein, M. A.; Griffin, J.
2006-02-01
At the request of the National Renewable Energy Laboratory (NREL), the RAND Corporation examined the relationship between energy demand and energy prices with the focus on whether the relationships between demand and price differ if these are examined at different levels of data resolution. In this case, RAND compares national, regional, state, and electric utility levels of data resolution. This study is intended as a first step in helping NREL understand the impact that spatial disaggregation of data can have on estimating the impacts of their programs. This report should be useful to analysts in NREL and other national laboratories, as well as to policy nationals at the national level. It may help them understand the complex relationships between demand and price and how these might vary across different locations in the United States.
An experimental method to obtain the elastic strain energy function from torsion-tension tests
NASA Technical Reports Server (NTRS)
Peng, S. T. J.; Landel, R. F.
1976-01-01
It is shown that by employing a torsion-tension test, it is possible to have a complete mapping near the origin of the two principal strain invariants associated with the rate of change of the strain energy function. However, the mathematical representation of the twist moment and normal forces vs strain and the strain energy function are complex. This problem is solved by using a set of solid cylindrical bars with different diameters such that the difference in diameter of two successive bars is small. The stress-strain equations can be grossly oversimplified by considering differences in twist moment and normal force as a function of difference in radius.
NASA Astrophysics Data System (ADS)
Rojas-Gómez, O. A.; Romero-Enrique, J. M.
2012-10-01
In this paper we present a generalization of Berreman's model for the elastic contribution to the surface free-energy density of a nematic liquid crystal in presence of a sawtooth substrate which favors homeotropic anchoring as a function of the wave number of the surface structure q, the tilt angle α, and the surface anchoring strength w. In addition to the previously reported nonanalytic contribution proportional to -qlnq, due to the nucleation of disclination lines at the wedge bottoms and apexes of the substrate, the next-to-leading contribution is proportional to q for a given substrate roughness, in agreement with Berreman's predictions. We characterize this term, finding that it has two contributions: the deviations of the nematic director field with respect to a reference field corresponding to the isolated disclination lines and their associated core free energies. Comparison with the results obtained from the Landau-de Gennes model shows that our model is quite accurate in the limit wL>1, when strong anchoring conditions are effectively achieved.
Potential production of energy cane for fuel in the Caribbean
Samuels, G.
1984-12-01
Sugarcane presents a tremendous potential as a renewable energy source for the non-oil producing countries of the Caribbean. The energy cane concept is sugarcane managed for maximum dry matter (total fermentable solids for alcohol fuel and combustible solids for electricity) rather than sucrose. The use of sugarcane as a renewable energy source can provide a solution, either partial or total, to the Caribbean energy problem. Sugar cane production and the use of this crop as a renewable energy source are described.
Hofmann, Felix; Song, Xu; Abbey, Brian; Jun, Tea-Sung; Korsunsky, Alexander M
2012-05-01
An understanding of the mechanical response of modern engineering alloys to complex loading conditions is essential for the design of load-bearing components in high-performance safety-critical aerospace applications. A detailed knowledge of how material behaviour is modified by fatigue and the ability to predict failure reliably are vital for enhanced component performance. Unlike macroscopic bulk properties (e.g. stiffness, yield stress, etc.) that depend on the average behaviour of many grains, material failure is governed by `weakest link'-type mechanisms. It is strongly dependent on the anisotropic single-crystal elastic-plastic behaviour, local morphology and microstructure, and grain-to-grain interactions. For the development and validation of models that capture these complex phenomena, the ability to probe deformation behaviour at the micro-scale is key. The diffraction of highly penetrating synchrotron X-rays is well suited to this purpose and micro-beam Laue diffraction is a particularly powerful tool that has emerged in recent years. Typically it uses photon energies of 5-25 keV, limiting penetration into the material, so that only thin samples or near-surface regions can be studied. In this paper the development of high-energy transmission Laue (HETL) micro-beam X-ray diffraction is described, extending the micro-beam Laue technique to significantly higher photon energies (50-150 keV). It allows the probing of thicker sample sections, with the potential for grain-level characterization of real engineering components. The new HETL technique is used to study the deformation behaviour of individual grains in a large-grained polycrystalline nickel sample during in situ tensile loading. Refinement of the Laue diffraction patterns yields lattice orientations and qualitative information about elastic strains. After deformation, bands of high lattice misorientation can be identified in the sample. Orientation spread within individual scattering volumes is
Kuang, Jun; Dai, Zhaohe; Liu, Luqi; Yang, Zhou; Jin, Ming; Zhang, Zhong
2015-01-01
Nanostructured carbon material based three-dimensional porous architectures have been increasingly developed for various applications, e.g. sensors, elastomer conductors, and energy storage devices. Maintaining architectures with good mechanical performance, including elasticity, load-bearing capacity, fatigue resistance and mechanical stability, is prerequisite for realizing these functions. Though graphene and CNT offer opportunities as nanoscale building blocks, it still remains a great challenge to achieve good mechanical performance in their microarchitectures because of the need to precisely control the structure at different scales. Herein, we fabricate a hierarchical honeycomb-like structured hybrid foam based on both graphene and CNT. The resulting materials possess excellent properties of combined high specific strength, elasticity and mechanical stability, which cannot be achieved in neat CNT and graphene foams. The improved mechanical properties are attributed to the synergistic-effect-induced highly organized, multi-scaled hierarchical architectures. Moreover, with their excellent electrical conductivity, we demonstrated that the hybrid foams could be used as pressure sensors in the fields related to artificial skin.
Vos, M.; Went, M. R.
2006-11-15
High-resolution measurements of 40-keV electrons scattered over 44.3 deg. from evaporated carbon films are presented. The observed width of the energy distribution of electrons scattered from carbon is significantly larger than the experimental energy resolution, and its position is shifted to lower energy. Measurements were done for transmission and reflection geometries for thin films with thicknesses varying from 90 A ring to 1400 A ring . The observed peak shape is largely independent of the thickness and measurement geometry. The peak shape deviates from Gaussian in all cases, in a way consistent with theories that describe these processes beyond the impulse approximation. The energy shift of the carbon peak is measured by evaporating a small amount of Au on these films. Separation of the Au and C peak is somewhat smaller than calculated assuming scattering from free C and Au atoms, but independent of measurement geometry. Finally spectra were measured from highly oriented pyrolytic graphite (HOPG) films. Now different widths are observed in reflection geometry and transmission geometry. This is attributed to the anisotropy of the motion of the C atoms in HOPG. Also the Au-C separation is slightly orientation dependent for HOPG. All observations agree at least semiquantitatively with neutron Compton scattering results, a related scattering experiment that studies neutron-atom collisions at similar momentum transfers.
Realizing the potential of nuclear energy. [Monograph
Walske, C.
1982-01-01
The future of nuclear power, just as the future of America, can be viewed with optimism. There is hope in America's record of overcoming obstacles, but growth is essential for that hope to be realized. Despite the downturn in energy demand made possible by conservation, we will need a 35% growth in total energy for new workers and production. Electricity generated by nuclear or coal can make US production more cost-competitive, and it can power mass-transit systems, electric heat pumps, and communications and information systems. Changes in electricity and gross national product (GNP) have been more closely in step since 1973 than have total energy and GNP. The nuclear power units now under construction will add 80,000 megawatts to the 56,000 now on line. It is important to note that, while utilities are cancelling plans for nuclear plants, they aren't ordering new coal plants, which shows the impact of the high cost of money. Interest rates must come down and public-relations efforts to sell electricity must improve to change the situation. Although capital shortages are real, waste disposal is a problem of perception that was politically induced because the government failed to provide a demonstration of safety as the French are doing. Streamlined regulatory and insurance procedures can help to justify optimism in the nuclear option. 4 figures. (DCK)
NASA Astrophysics Data System (ADS)
Kabita, Kh; Maibam, Jameson; Indrajit Sharma, B.; Brojen Singh, R. K.; Thapa, R. K.
2016-01-01
We report first principles phase transition, elastic properties and electronic structure for cadmium telluride (CdTe) under induced pressure in the light of density functional theory using the local density approximation (LDA), generalised gradient approximation (GGA) and modified Becke-Johnson (mBJ) potential. The structural phase transition of CdTe from a zinc blende (ZB) to a rock salt (RS) structure within the LDA calculation is 2.2 GPa while that within GGA is found to be at 4 GPa pressure with a volume collapse of 20.9%. The elastic constants and parameters (Zener anisotropy factor, Shear modulus, Poisson’s ratio, Young’s modulus, Kleinmann parameter and Debye’s temperature) of CdTe at different pressures of both the phases have been calculated. The band diagram of the CdTe ZB structure shows a direct band gap of 1.46 eV as predicted by mBJ calculation which gives better results in close agreement with experimental results as compared to LDA and GGA. An increase in the band gap of the CdTe ZB phase is predicted under induced pressure while the metallic nature is retained in the CdTe RS phase.
Theoretical study of the elastic breakup of weakly bound nuclei at near-barrier energies
NASA Astrophysics Data System (ADS)
Otomar, D. R.; Gomes, P. R. S.; Lubian, J.; Canto, L. F.; Hussein, M. S.
2015-12-01
We have performed continuum discretized coupled channel (CDCC) calculations for collisions of 7Li projectiles on 59Co,144Sm, and 208Pb targets at near-barrier energies, to assess the importance of the Coulomb and the nuclear couplings in the breakup of 7Li, as well as the Coulomb-nuclear interference. We have also investigated scaling laws, expressing the dependence of the cross sections on the charge and the mass of the target. This work is complementary to that previously reported by us on the breakup of 6Li. Here we explore the similarities and differences between the results for the two lithium isotopes. The relevance of the Coulomb dipole and quadrupole strengths at low energy for the two-cluster projectile is investigated in detail.
Brittle fracture in a periodic structure with internal potential energy
Mishuris, Gennady S.; Slepyan, Leonid I.
2014-01-01
We consider a brittle fracture taking account of self-equilibrated distributed stresses existing at microlevel in the absence of external forces. To determine how the latter can affect the crack equilibrium and growth, a model of a structured linearly elastic body is introduced, consisting of two equal symmetrically arranged layers (or half-planes) connected by an interface as a prospective crack path. The interface comprises a discrete set of elastic bonds. In the initial state, the bonds are assumed to be stressed in such a way that tensile and compressive forces of the same value alternate. In the general considerations, the layers are assumed to be of an unspecified periodic structure, where such self-equilibrated stresses may also exist. A two-line chain and a lattice are examined as the specified structure. We consider the states of the body-with-a-crack under such microlevel stresses (MS) and under a combined action of the remote forces and MS. Analytical solutions to the considered problems are presented based on the introduction of a selective discrete transform. We demonstrate that MS can increase as well as decrease the crack resistance depending on the internal energy level. We also discuss different scenarios of the crack growth. PMID:24808756
Geothermal energy potential in the San Luis Valley, Colorado
Coe, B.A.
1980-01-01
The background of the area itself is investigated considering the geography, population, economy, attitudes of residents, and energy demands of the area. The requirements for geothermal energy development are considered, including socio-economic, institutional, and environmental conditions as well as some technical aspects. The current, proposed, and potential geothermal energy developments are described. The summary, conclusions, and methodology are included. (MHR)
Preliminary evaluation of wind energy potential: Cook Inlet area, Alaska
Hiester, T.R.
1980-06-01
This report summarizes work on a project performed under contract to the Alaska Power Administration (APA). The objective of this research was to make a preliminary assessment of the wind energy potential for interconnection with the Cook Inlet area electric power transmission and distribution systems, to identify the most likely candidate regions (25 to 100 square miles each) for energy potential, and to recommend a monitoring program sufficient to quantify the potential.
NASA Astrophysics Data System (ADS)
Liu, Yu; Huang, Yuanchun; Xiao, Zhengbing; Yang, Chuge; Reng, Xianwei
2016-05-01
In this paper, the formation energies and elastic constants of α-Al2O3, MgO and AlN in both rock salt (cubic) and wurtzite (hexagonal) structures were investigated by first principles calculations. The results show that the formation energy being -17.8, -6.3, -3.06 and -3.46 eV/formula unit for α-Al2O3, MgO, AlN (rock salt) and AlN (wurtzite). It suggests that in the ground state, α-Al2O3 is relatively more stable than MgO and AlN. The elastic properties for a polycrystalline in the ground state were calculated with the obtained elastic constants, the elastic properties reveal the rock salt structure AlN is the hardest particles among all the inclusions, and all of these inclusions are classified as brittle materials, which is detrimental to the ductile nature of aluminum matrix. The calculated anisotropy index shows that the AlN (wurtzite) and α-Al2O3 have a lower degree of anisotropy compared with MgO and AlN (rock salt). The calculated results are in good agreement with the values of experimental and other works.
Sabine Brueske, Caroline Kramer, Aaron Fisher
2015-06-01
Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. chemical manufacturing. The study relies on multiple sources to estimate the energy used in the production of 74 individual chemicals, representing 57% of sector-wide energy consumption. Energy savings opportunities for individual chemicals and for 15 subsectors of chemicals manufacturing are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.
Bandwidth Study on Energy Use and Potential Energy Savings Opportunities in U.S. Petroleum Refining
Sabine Brueske, Caroline Kramer, Aaron Fisher
2015-06-01
Energy bandwidth studies of U.S. manufacturing sectors can serve as foundational references in framing the range (or bandwidth) of potential energy savings opportunities. This bandwidth study examines energy consumption and potential energy savings opportunities in U.S. petroleum refining. The study relies on multiple sources to estimate the energy used in nine individual process areas, representing 68% of sector-wide energy consumption. Energy savings opportunities for individual processes are based on technologies currently in use or under development; these potential savings are then extrapolated to estimate sector-wide energy savings opportunity.
Periodic discrete energy for long-range potentials
NASA Astrophysics Data System (ADS)
Hardin, D. P.; Saff, E. B.; Simanek, B.
2014-12-01
We consider periodic energy problems in Euclidean space with a special emphasis on long-range potentials that cannot be defined through the usual infinite sum. One of our main results builds on more recent developments of Ewald summation to define the periodic energy corresponding to a large class of long-range potentials. Two particularly interesting examples are the logarithmic potential and the Riesz potential when the Riesz parameter is smaller than the dimension of the space. For these examples, we use analytic continuation methods to provide concise formulas for the periodic kernel in terms of the Epstein Hurwitz Zeta function. We apply our energy definition to deduce several properties of the minimal energy including the asymptotic order of growth and the distribution of points in energy minimizing configurations as the number of points becomes large. We conclude with some detailed calculations in the case of one dimension, which shows the utility of this approach.
Potential for energy recovery from solid wastes
Velzy, C.O.
1983-01-01
This paper discusses the technologies, opportunities, and problems of energy-from-refuse systems. Topics considered include the direct combustion of as-received refuse, the mass-burn systems, the combustion of refuse-derived fuel, and the production of methane gas from the organic and cellulosic fraction of solid waste. A DOE-sponsored methane plant operated by Waste Management is now being evaluated at Pompano Beach, Florida. The Europeans have moved ahead so rapidly in the beneficial use of heat from the combustion of their solid waste because of the availability of a ready market for the heat in municipal facilities and/or town district heating systems. It is suggested that the use of the heat from the combustion of solid waste should be broadened to include district heating and cooling, complementary municipal functions (e.g. the disposal of sludges from wastewater treatment), integration in power generation facilities in uses other than direct production of power (e.g. boiler feedwater heating), and in industrial processing.
Energy Consumption and Renewable Energy Development Potential on Indian Lands
2000-01-01
Includes information on the electricity use and needs of Indian households and tribes, the comparative electricity rates that Indian households are paying, and the potential for renewable resources development of Indian lands.
Low-energy elastic and inelastic scattering of electrons from SO{sub 2} using the R-matrix method
Gupta, Monika; Baluja, K. L.
2006-04-15
R-matrix method is used to calculate elastic differential, integral, and momentum transfer cross sections for electron-SO{sub 2} collision. The electron-impact excitation cross sections for first seven low-lying electronic excited states of SO{sub 2} molecule from the ground state of SO{sub 2} molecule have been calculated for the first time. Sixteen low-lying electronic states of SO{sub 2} molecule are included in the close coupling expansion of the wave function of the entire scattering system, which have vertical excitation energies up to 10.51 eV. Configuration-interaction (CI) wave functions are used to calculate these excitation energies. In our CI model, we keep the core 14 electrons frozen in doubly occupied molecular orbitals 1a{sub 1}, 2a{sub 1}, 3a{sub 1}, 4a{sub 1}, 1b{sub 1}, 1b{sub 2}, 2b{sub 2} and the remaining 18 electrons span the relevant active space: 5a{sub 1}, 6a{sub 1}, 7a{sub 1}, 8a{sub 1}, 9a{sub 1}, 2b{sub 1}, 3b{sub 1}, 3b{sub 2}, 4b{sub 2}, 5b{sub 2}, 6b{sub 2}, and 1a{sub 2}. Our calculated dipole moment of the ground state of SO{sub 2} at its equilibrium geometry is 0.79 a.u., which is in reasonable agreement with the corresponding experimental value 0.64 a.u. Our calculations detect one bound SO{sub 2}{sup -} state ({sup 2}B{sub 1}) at the equilibrium geometry of SO{sub 2} molecule. Both shape as well as core-excited shape resonances have been identified in the present work and are correlated with the experimental results on dissociative electron attachment study. A detailed analysis of resonances is provided. Cross sections are reported for the electron impact energy range 0-15 eV. All cross section calculations are performed in the fixed-nuclei approximation at the experimental equilibrium geometry of the ground state of SO{sub 2} molecule. We have also investigated dependence of resonances on the geometry of SO{sub 2} molecule to probe the possible pathways for dissociation of resulting negative ion upon electron attachment. We
New approach to calculating the potential energy of colliding nuclei
Kurmanov, R. S.; Kosenko, G. I.
2014-12-15
The differential method proposed by the present authors earlier for the reduction of volume integrals in calculating the potential energy of a compound nucleus is generalized to the case of two interacting nuclei. The Coulomb interaction energy is obtained for the cases of a sharp and a diffuse boundary of nuclei, while the nuclear interaction energy is found only for nuclei with a sharp boundary, the finiteness of the nuclear-force range being taken into account. The present method of calculations permits reducing the time it takes to compute the potential energy at least by two orders of magnitude.
Re-examining Potential for Geothermal Energy in United States
NASA Astrophysics Data System (ADS)
Showstack, Randy
New technological initiatives, along with potential policy and economic incentives, could help to bring about a resurgence in geothermal energy development in the United States, said several experts at a 22 May forum in Washington, D.C. The forum was sponsored by the House and Senate Renewable Energy and Energy Efficiency Caucuses, the Sustainable Energy Coalition, and the Environmental and Energy Study Institute. Among these initiatives is an ambitious program of the U.S. Department of Energy to expand existing geothermal energy fields and potentially create new fields through ``enhanced geothermal systems.'' In addition, a program of the Bush administration encourages geothermal development on some public lands, and current legislation would provide tax credits and other incentives for geothermal development.
A Frontier orbital energy approach to redox potentials
NASA Astrophysics Data System (ADS)
Conradie, Jeanet
2015-09-01
The prediction of the oxidation and reduction potentials of molecules is important in many research areas. A review of relationships obtained between frontier orbital energies (eV), the calculated ionization potentials (IP in eV), or adiabatic electron affinities (EA in eV) with the experimental oxidation and reduction potentials is presented, for selected series of β- diketones, rhodium-β-diketonato complexes, as well as metal-tris-β-diketonato complexes, with the metal Fe or Mn. The good linear relationships obtained for related series of complexes show that the oxidation and reduction potentials of these complexes can be predicted by their DFT-calculated energies.
Biomass energy: the scale of the potential resource.
Field, Christopher B; Campbell, J Elliott; Lobell, David B
2008-02-01
Increased production of biomass for energy has the potential to offset substantial use of fossil fuels, but it also has the potential to threaten conservation areas, pollute water resources and decrease food security. The net effect of biomass energy agriculture on climate could be either cooling or warming, depending on the crop, the technology for converting biomass into useable energy, and the difference in carbon stocks and reflectance of solar radiation between the biomass crop and the pre-existing vegetation. The area with the greatest potential for yielding biomass energy that reduces net warming and avoids competition with food production is land that was previously used for agriculture or pasture but that has been abandoned and not converted to forest or urban areas. At the global scale, potential above-ground plant growth on these abandoned lands has an energy content representing approximately 5% of world primary energy consumption in 2006. The global potential for biomass energy production is large in absolute terms, but it is not enough to replace more than a few percent of current fossil fuel usage. Increasing biomass energy production beyond this level would probably reduce food security and exacerbate forcing of climate change. PMID:18215439
NASA Astrophysics Data System (ADS)
Yu, Betty; Kang, Soo-Young; Akthakul, Ariya; Ramadurai, Nithin; Pilkenton, Morgan; Patel, Alpesh; Nashat, Amir; Anderson, Daniel G.; Sakamoto, Fernanda H.; Gilchrest, Barbara A.; Anderson, R. Rox; Langer, Robert
2016-08-01
We report the synthesis and application of an elastic, wearable crosslinked polymer layer (XPL) that mimics the properties of normal, youthful skin. XPL is made of a tunable polysiloxane-based material that can be engineered with specific elasticity, contractility, adhesion, tensile strength and occlusivity. XPL can be topically applied, rapidly curing at the skin interface without the need for heat- or light-mediated activation. In a pilot human study, we examined the performance of a prototype XPL that has a tensile modulus matching normal skin responses at low strain (<40%), and that withstands elongations exceeding 250%, elastically recoiling with minimal strain-energy loss on repeated deformation. The application of XPL to the herniated lower eyelid fat pads of 12 subjects resulted in an average 2-grade decrease in herniation appearance in a 5-point severity scale. The XPL platform may offer advanced solutions to compromised skin barrier function, pharmaceutical delivery and wound dressings.
Yu, Betty; Kang, Soo-Young; Akthakul, Ariya; Ramadurai, Nithin; Pilkenton, Morgan; Patel, Alpesh; Nashat, Amir; Anderson, Daniel G; Sakamoto, Fernanda H; Gilchrest, Barbara A; Anderson, R Rox; Langer, Robert
2016-08-01
We report the synthesis and application of an elastic, wearable crosslinked polymer layer (XPL) that mimics the properties of normal, youthful skin. XPL is made of a tunable polysiloxane-based material that can be engineered with specific elasticity, contractility, adhesion, tensile strength and occlusivity. XPL can be topically applied, rapidly curing at the skin interface without the need for heat- or light-mediated activation. In a pilot human study, we examined the performance of a prototype XPL that has a tensile modulus matching normal skin responses at low strain (<40%), and that withstands elongations exceeding 250%, elastically recoiling with minimal strain-energy loss on repeated deformation. The application of XPL to the herniated lower eyelid fat pads of 12 subjects resulted in an average 2-grade decrease in herniation appearance in a 5-point severity scale. The XPL platform may offer advanced solutions to compromised skin barrier function, pharmaceutical delivery and wound dressings. PMID:27159017
Potential energy stored by planets and grand minima events
NASA Astrophysics Data System (ADS)
Cionco, Rodolfo G.
2012-07-01
Recently, Wolff & Patrone (2010), have developed a simple but very interesting model by which the movement of the Sun around the barycentre of the Solar system could create potential energy that could be released by flows pre-existing inside the Sun. The authors claim that it is the first mechanism showing how planetary movements can modify internal structure in the Sun that can be related to solar cycle. In this work we point out limitations of mentioned mechanism (which is based on interchange arguments), which could be inapplicable to a real star. Then, we calculate the temporal evolution of potential energy stored in zones of Sun's interior in which the potential energy could be most efficiently stored taking into account detailed barycentric Sun dynamics. We show strong variations of potential energy related to Maunder Minimum, Dalton Minimum and the maximum of Cycle 22, around 1990. We discuss briefly possible implications of this putative mechanism to solar cycle specially Grand Minima events.
The role of gravitational potential energy in the Martian lithospheric stress field
NASA Astrophysics Data System (ADS)
Naliboff, J. B.; Lithgow-Bertelloni, C.
2006-12-01
Understanding the lithospheric stress field on Mars is essential in interpreting patterns of surface faulting and geomorphologic features, as well as assessing the accuracy of different lithospheric models. We compute the portion of the lithospheric stress field on Mars produced by variations in crustal density and thickness using data described in Neumann et al. (2004). Our computation consists of two parts: calculation of the gravitational potential energy (GPE) at 1 degree intervals followed by calculation of the stress field derived from variations in the GPE using the commercial finite element program ABAQUS. When calculating the GPE, we consider both Airy and Pratt isostatic compensation models, as well as scenarios where no compensation model is invoked or the Martian crust acts as the Martian lithosphere. The lithosphere is treated as an elastic body and the full 3-D equations for conservation of mass and momentum are solved. In future models variations in lithologic properties and a viscoselastic rheology for the lithosphere will be incorporated. Preliminary results show gradations in the GPE between the southern highland and northern lowland regions of Mars relating to variations in crustal thickness between the two regions. For example, when the crust is assumed to behave as the elastic lithosphere, the southern highlands of Mars exhibit a much higher GPE as a result of their higher on average crustal thickness. If the lithosphere is assumed to contain both crust and mantle sections and a uniform compensation depth is assigned, however, the variation in GPE between the two regions is significantly altered.
Coupled channel effect in elastic scattering and fusion for 6,7Li+28Si
NASA Astrophysics Data System (ADS)
Sinha, Mandira; Roy, Subinit; Basu, P.; Majumdar, H.; Santra, S.; Parkar, V. V.; Golda, K. S.; Kailas, S.
2011-10-01
The fusion excitation and elastic angular distribution were measured for 6,7Li+28Si from below to above Coulomb barrier (≤ 3Vb) energies. The barrier distribution derived from the fusion data was found to be broad and asymmetric at the sub-barrier region, compared to 1D BPM estimation. Effect of rotational coupling on fusion was found to be not so dominant. Phenomenological optical potential parameters, with surface and volume type imaginary potentials, were obtained from f tting of elastic scattering data and energy dependence of real and imaginary surface strengths were investigated around the barrier. CDCC calculations considering only breakup of projectile were performed for 6,7Li+28Si with the elastic scattering data, using the code FRESCO. The effects of breakup of projectile on elastic cross section do not agree with the energy dependence of real and imaginary strength with volume type imaginary potential around the barrier.
Teaching Potential Energy Functions and Stability with Slap Bracelets
NASA Astrophysics Data System (ADS)
Van Hook, Stephen J.
2005-10-01
The slap bracelet, an inexpensive child's toy, makes it easy to engage students in hands-on exploration of potential energy curves as well as of stable, unstable, and meta-stable states. Rather than just observing the teacher performing a demonstration, the students can manipulate the equipment themselves and make their own observations, which are then pooled to focus a class discussion on potential energy functions and stability.
Potential energy landscapes of elemental and heterogeneous chalcogen clusters
Mauro, John C.; Loucks, Roger J.; Balakrishnan, Jitendra; Varshneya, Arun K.
2006-02-15
We describe the potential energy landscapes of elemental S{sub 8}, Se{sub 8}, and Te{sub 8} clusters using disconnectivity graphs. Inherent structures include both ring and chain configurations, with rings especially dominant in Se{sub 8}. We also map the potential energy landscapes of heterogeneous Se{sub n}(S,Te){sub 8-n} clusters, which offer insights into the structure of heterogeneous chalcogen glasses.
Electron elastic back-scattering from aligned CO_2^+ molecular ions in the 15-30 eV energy range
NASA Astrophysics Data System (ADS)
Cornaggia, C.
2013-10-01
Angular distributions of electrons elastically back-scattered from aligned CO_2^+ ions are extracted in the 15-30 eV energy range from electron spectra recorded in field-free-aligned CO2 molecules using a femtosecond pump-probe scheme. The angular distributions are found to exhibit a steeper increase as the scattering angle goes from 150° to 180° for molecular ions aligned with the incident electron momentum.
Potential production of energy cane for fuel in the Caribbean
Samuels, G.
1984-08-01
Sugarcane grown as energy cane presents a new potential to the Caribbean countries to provide their own energy needs and to reduce or eliminate fuel oil imports. The use of proper agronomic techniques can convert conventional sugarcane growing to a crop capable of giving energy feedstocks in the form of fiber for boiler fuel for electricity and fermentable solids for alcohol for motor fuel. Sugarcane can still be obtained from the energy cane for domestic consumption and export if desired. The aerable land now devoted to sugarcane can utilized for energy-cane production without causing any serious imbalance in food crop production.
DoD energy vulnerabilities: potential problems and observations
Freiwald, D A; Berger, M E; Roach, J F
1982-08-01
The Department of Defense is almost entirely dependent on civilian energy supplies to meet its needs in both peacetime and periods of heightened conflict. There are a number of potential vulnerabilities to the continual and timely supply of energy to both the civilian and military sectors. These include denial of the energy resources themselves, disruption of critical transportation networks, destruction of storage facilities, and interruption of electrical power. This report briefly reviews the present situation for provision of energy from the civilian sector to the military. General vulnerabilities of the existing energy supply system are identified, along with the potential for armed aggression (including terrorist and sabotage activities) against the energy network. Conclusions and some tentative observations are made as to a proper response to the existing vulnerabilities.
Saint Paul Energy Park: the potential for district heating
Lee, C.; Kron, R.; Davis, H.
1980-03-01
The results of ANL's study of the energy and economic aspects of using district heating in the St. Paul Energy Park are summarized. The Energy Park is a 6 million ft/sup 2/ residential, commercial office, and light industrial complex to be built in the midway area of St. Paul, Minnesota. Space heating and cooling design loads for the park were calculated assuming that the ASHRAE's 90-75 energy-conserving construction standards would be used in constructing the park's buildings. Based in part on this assumption, ANL estimated the costs and energy use characteristics of six possible energy system options for supplying Energy Park's space heating, space cooling, and domestic hot water heating needs. The results indicate that in today's economy, a central heating and cooling plant with natural gas boilers and electrically driven centrifugal chillers with thermal storage has good potential for energy and economic savings and clearly merits further consideration.
Geospatial Analysis of Renewable Energy Technical Potential on Tribal Lands
Doris, E.; Lopez, A.; Beckley, D.
2013-02-01
This technical report uses an established geospatial methodology to estimate the technical potential for renewable energy on tribal lands for the purpose of allowing Tribes to prioritize the development of renewable energy resources either for community scale on-tribal land use or for revenue generating electricity sales.
Potential geothermal energy applications for Idaho Elks Rehabilitation Hospital
Austin, J.C.
1981-11-01
Several potential applications of geothermal energy for the Idaho Elks Rehabilitation Hospital are outlined. A brief background on the resource and distribution system, is provided; which hospital heating systems should be considered for potential geothermal retrofit is discussed; and technical and economic feasibility are addressed.
Fusion at deep subbarrier energies: potential inversion revisited
NASA Astrophysics Data System (ADS)
Hagino, K.; Rowley, N.
2009-03-01
For a single potential barrier, the barrier penetrability can be inverted based on the WKB approximation to yield the barrier thickness. We apply this method to heavy-ion fusion reactions at energies well below the Coulomb barrier and directly determine the inter-nucleus potential between the colliding nuclei. To this end, we assume that fusion cross sections at deep subbarrier energies are governed by the lowest barrier in the barrier distribution. The inverted inter-nucleus potentials for the 16O+144Sm and 16O+208Pb reactions show that they are much thicker than phenomenological potentials. We discuss a consequence of such thick potential by fitting the inverted potentials with the Bass function.
Fusion at deep subbarrier energies: potential inversion revisited
Hagino, K.; Rowley, N.
2009-03-04
For a single potential barrier, the barrier penetrability can be inverted based on the WKB approximation to yield the barrier thickness. We apply this method to heavy-ion fusion reactions at energies well below the Coulomb barrier and directly determine the inter-nucleus potential between the colliding nuclei. To this end, we assume that fusion cross sections at deep subbarrier energies are governed by the lowest barrier in the barrier distribution. The inverted inter-nucleus potentials for the {sup 16}O+{sup 144}Sm and {sup 16}O+{sup 208}Pb reactions show that they are much thicker than phenomenological potentials. We discuss a consequence of such thick potential by fitting the inverted potentials with the Bass function.
Investigating energy-saving potentials in the cloud.
Lee, Da-Sheng
2014-01-01
Collecting webpage messages can serve as a sensor for investigating the energy-saving potential of buildings. Focusing on stores, a cloud sensor system is developed to collect data and determine their energy-saving potential. The owner of a store under investigation must register online, report the store address, area, and the customer ID number on the electric meter. The cloud sensor system automatically surveys the energy usage records by connecting to the power company website and calculating the energy use index (EUI) of the store. Other data includes the chain store check, company capital, location price, and the influence of weather conditions on the store; even the exposure frequency of store under investigation may impact the energy usage collected online. After collecting data from numerous stores, a multi-dimensional data array is constructed to determine energy-saving potential by identifying stores with similarity conditions. Similarity conditions refer to analyzed results that indicate that two stores have similar capital, business scale, weather conditions, and exposure frequency on web. Calculating the EUI difference or pure technical efficiency of stores, the energy-saving potential is determined. In this study, a real case study is performed. An 8-dimensional (8D) data array is constructed by surveying web data related to 67 stores. Then, this study investigated the savings potential of the 33 stores, using a site visit, and employed the cloud sensor system to determine the saving potential. The case study results show good agreement between the data obtained by the site visit and the cloud investigation, with errors within 4.17%. Among 33 the samples, eight stores have low saving potentials of less than 5%. The developed sensor on the cloud successfully identifies them as having low saving potential and avoids wasting money on the site visit. PMID:24561405
Manning, Gerald S.
2015-09-14
We give a contemporary and direct derivation of a classical, but insufficiently familiar, result in the theory of linear elasticity—a representation for the energy of a stressed elastic rod with central axis that intrinsically takes the shape of a general space curve. We show that the geometric torsion of the space curve, while playing a crucial role in the bending energy, is physically unrelated to the elastic twist. We prove that the twist energy vanishes in the lowest-energy states of a rod subject to constraints that do not restrict the twist. The stretching and contraction energies of a free helical spring are computed. There are local high-energy minima. We show the possibility of using the spring to model the chirality of DNA. We then compare our results with an available atomic level energy simulation that was performed on DNA unconstrained in the same sense as the free spring. We find some possible reflections of springlike behavior in the mechanics of DNA, but, unsurprisingly, the base pairs lend a material substance to the core of DNA that a spring does not capture.
Electrical energy and cost savings potential at DOD facilities
Konopacki, S.; Akbari, H.; Lister, L.; DeBaille, L.
1996-06-01
The US Department of Defense (DOD) has been mandated to reduce energy consumption and costs by 20% from 1985 to 2000 and by 30% from 1985 to 2005. Reduction of electrical energy consumption at DOD facilities requires a better understanding of energy consumption patterns and energy and financial savings potential. This paper utilizes two independent studies--EDA (End-Use Disaggregation Algorithm) and MEIP (Model Energy Installation Program)--and whole-installation electricity use data obtained from a state utility to estimate electrical energy conservation potential (ECP) and cost savings potential (CSP) at the Fort Hood, Texas, military installation and at DOD nationwide. At Fort Hood, the authors estimated an annual electricity savings of 62.2 GWh/yr (18%), a peak demand savings of 10.1 MW (14%), and an annual energy cost savings of $6.5 million per year. These savings could be attained with an initial investment of $41.1 million, resulting in a simple payback of 6.3 years. Across the DOD, they estimated an annual electricity savings of 4,900 GWh/yr, a peak demand savings of 694 MW, and an annual energy cost savings of $316 million per year. The estimated cost savings is 16% of the total nationwide DOD 1993 annual energy costs. These savings could be attained with an initial investment of $1.23 billion, resulting in a simple payback of 3.9 years.
Separable representation of energy-dependent optical potentials
NASA Astrophysics Data System (ADS)
Hlophe, L.; Elster, Ch.
2016-03-01
Background: One important ingredient for many applications of nuclear physics to astrophysics, nuclear energy, and stockpile stewardship are cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not feasible, indirect methods, e.g., (d ,p ) reactions, should be used. Those (d ,p ) reactions may be viewed as three-body reactions and described with Faddeev techniques. Purpose: Faddeev equations in momentum space have a long tradition of utilizing separable interactions in order to arrive at sets of coupled integral equations in one variable. Optical potentials representing the effective interactions in the neutron (proton) nucleus subsystem are usually non-Hermitian as well as energy dependent. Potential matrix elements as well as transition matrix elements calculated with them must fulfill the reciprocity theorem. The purpose of this paper is to introduce a separable, energy-dependent representation of complex, energy-dependent optical potentials that fulfill reciprocity exactly. Methods: Momentum space Lippmann-Schwinger integral equations are solved with standard techniques to obtain the form factors for the separable representation. Results: Starting from a separable, energy-independent representation of global optical potentials based on a generalization of the Ernst-Shakin-Thaler (EST) scheme, a further generalization is needed to take into account the energy dependence. Applications to n +48Ca ,n +208Pb , and p +208Pb are investigated for energies from 0 to 50 MeV with special emphasis on fulfilling reciprocity. Conclusions: We find that the energy-dependent separable representation of complex, energy-dependent phenomenological optical potentials fulfills reciprocity exactly. In addition, taking into account the explicit energy dependence slightly improves the description of the S matrix elements.
Potential of energy farms in the Dominican Republic
Newman, L.C.; Park, W.R.; Trehan, R.K.
1980-12-01
This report assesses the potential of biomass energy farms to supply feedstock for electrical energy needs in the Dominican Republic. That part of the dry forest area not used for agriculture production (1.3 million acres) is found to have a production potential of 200 MW to 1400 MW, depending upon the level of management and choice of species. A biomass energy farm design and conversion facility is described and the economics of operating a wood fired facility of 50 MW, 20 MW, 5 MW, and 2 MW is compared to 50 MW and 20 MW.
A triangular element based on generalized potential energy concepts
NASA Technical Reports Server (NTRS)
Thomas, G. R.; Gallagher, R. H.
1976-01-01
Stiffness equations are formulated for a doubly-curved triangular thin shell finite element. The strain energy component of the potential energy is first expressed in terms of displacements and displacement gradients with the aid of consistent deep shell strain-displacement equations. The element in-plane and normal displacement fields are approximated by complete cubic polynomials. These functions do not satisfy the interelement displacement admissibility conditions. Satisfaction is forced by the imposition of constraint conditions on the interelement boundaries; the constraints represent the modification of the potential energy. Some numerical results for a pinched cylinder, a cylindrical sphere, and a pinched sphere are examined.
Yokoyama, Naoto; Takaoka, Masanori
2014-12-01
A single-wave-number representation of a nonlinear energy spectrum, i.e., a stretching-energy spectrum, is found in elastic-wave turbulence governed by the Föppl-von Kármán (FvK) equation. The representation enables energy decomposition analysis in the wave-number space and analytical expressions of detailed energy budgets in the nonlinear interactions. We numerically solved the FvK equation and observed the following facts. Kinetic energy and bending energy are comparable with each other at large wave numbers as the weak turbulence theory suggests. On the other hand, stretching energy is larger than the bending energy at small wave numbers, i.e., the nonlinearity is relatively strong. The strong correlation between a mode a(k) and its companion mode a(-k) is observed at the small wave numbers. The energy is input into the wave field through stretching-energy transfer at the small wave numbers, and dissipated through the quartic part of kinetic-energy transfer at the large wave numbers. Total-energy flux consistent with energy conservation is calculated directly by using the analytical expression of the total-energy transfer, and the forward energy cascade is observed clearly.
Communication: Separable potential energy surfaces from multiplicative artificial neural networks
Koch, Werner Zhang, Dong H.
2014-07-14
We present a potential energy surface fitting scheme based on multiplicative artificial neural networks. It has the sum of products form required for efficient computation of the dynamics of multidimensional quantum systems with the multi configuration time dependent Hartree method. Moreover, it results in analytic potential energy matrix elements when combined with quantum dynamics methods using Gaussian basis functions, eliminating the need for a local harmonic approximation. Scaling behavior with respect to the complexity of the potential as well as the requested accuracy is discussed.
Framework for State-Level Renewable Energy Market Potential Studies
Kreycik, C.; Vimmerstedt, L.; Doris, E.
2010-01-01
State-level policymakers are relying on estimates of the market potential for renewable energy resources as they set goals and develop policies to accelerate the development of these resources. Therefore, accuracy of such estimates should be understood and possibly improved to appropriately support these decisions. This document provides a framework and next steps for state officials who require estimates of renewable energy market potential. The report gives insight into how to conduct a market potential study, including what supporting data are needed and what types of assumptions need to be made. The report distinguishes between goal-oriented studies and other types of studies, and explains the benefits of each.
New Methods for Exploring QM:MM Potential Energy Landscapes
NASA Astrophysics Data System (ADS)
Hratchian, Hrant P.
2010-06-01
In recent years, the applicability of quantum chemical methods for large system studies has been greatly enhanced by the development of hybrid QM:MM techniques. Despite these advancements, exploring the associated potential energy surfaces continues to present two key challenges. First, the QM energy and derivative evaluations may be too costly for simulations; and second, the system size for many QM:MM cases are too large to effectively store or use second-order information, an approach often used in QM studies to allow for larger integration steps and fewer QM evaluations of the potential energy surface. Our most recent work is focused on overcoming both computational bottlenecks. Using surface fitting models together with direct Hessian-vector and diagonalization algorithms, we are developing models that can accurately and efficiently explore QM:MM potential energy landscapes for very large systems. Our current development status and results from initial applications will be described.
Nonequilibrium molecular transport photoinduced by potential energy fluctuations
NASA Astrophysics Data System (ADS)
Dekhtyar, Marina L.; Rozenbaum, Viktor M.
2011-01-01
The mechanism of directed substrate-parallel motion of molecules caused by photoinduced potential energy fluctuations is investigated. Unlike simplistic models (e.g., an on-off ratchet), the approach suggested implies that the necessary asymmetry of the potential energy can arise not only from the asymmetry of the substrate potential but also from an asymmetric distribution of the fluctuating charge density in the molecule. The thus induced asymmetry of the potential energy governs the direction motion and enables, under certain conditions, its reversal at some frequencies of resonant laser pulses or temperature. These inferences are exemplified by the model charge distributions in the molecule and substrate, and the charge density fluctuations which are obtained by quantum chemical calculations for the realistic molecule of a substituted phenylpyrene compound on a model substrate.
Savings potential of ENERGY STAR (registered trademark) voluntary labeling programs
Webber, Carrie A.; Brown, Richard E.
1998-06-19
In 1993 the U.S. Environmental Protection Agency (EPA) introduced ENERGY STAR (registered trademark), a voluntary labeling program designed to identify and promote energy-efficient products. Since then EPA, now in partnership with the U.S. Department of Energy (DOE), has introduced programs for more than twenty products, spanning office equipment, residential heating and cooling equipment, new homes, commercial and residential lighting, home electronics, and major appliances. We present potential energy, dollar and carbon savings forecasts for these programs for the period 1998 to 2010. Our target market penetration case represents our best estimate of future ENERGY STAR savings. It is based on realistic market penetration goals for each of the products. We also provide results under the assumption of 100% market penetration; that is, we assume that all purchasers buy ENERGY STAR-compliant products instead of standard efficiency products throughout the analysis period. Finally, we assess the sensitivity of our target penetration case forecasts to greater or lesser marketing success by EPA and DOE, lower-than-expected future energy prices, and higher or lower rates of carbon emission by electricity generators. The potential savings of ENERGY STAR are substantial. If all purchasers chose Energy Star-compliant products instead of standard efficiency products over the next 15 years, they would save more than $100 billion on their energy bills during those 15 years. (Bill savings are in 1995 dollars, discounted at a 4% real discount rate.)
Scenarios of energy demand and efficiency potential for Bulgaria
Tzvetanov, P.; Ruicheva, M.; Denisiev, M.
1996-12-31
The paper presents aggregated results on macroeconomic and final energy demand scenarios developed within the Bulgarian Country Study on Greenhouse Gas Emissions Mitigation, supported by US Country Studies Program. The studies in this area cover 5 main stages: (1) {open_quotes}Baseline{close_quotes} and {open_quotes}Energy Efficiency{close_quotes} socioeconomic and energy policy philosophy; (2) Modeling of macroeconomic and sectoral development till 2020; (3) Expert assessments on the technological options for energy efficiency increase and GHG mitigation in the Production, Transport and Households and Services Sectors; (4) Bottom-up modeling of final energy demand; and (5) Sectoral and overall energy efficiency potential and policy. Within the Bulgarian Country Study, the presented results have served as a basis for the final integration stage {open_quotes}Assessment of the Mitigation Policy and Measures in the Energy System of Bulgaria{close_quotes}.
Solar energy in California industry - Applications, characteristics and potential
NASA Technical Reports Server (NTRS)
Barbieri, R. H.; Pivirotto, D. S.
1978-01-01
Results of a survey to determine the potential applicability of solar thermal energy to industrial processes in California are presented. It is found that if the heat for all industrial processes at temperatures below 212 F were supplied by solar energy, total state energy consumption could be reduced by 100 trillion Btus (2%), while the use of solar energy in processes between 212 and 350 F could displace 500 trillion Btus. The issues and problems with which solar energy must contend are illustrated by a description of fluid milk processing operations. Solar energy application is found to be technically feasible for processes with thermal energy requirements below 212 F, with design, and degree of technical, economic and management feasibility being site specific. It is recommended that the state provide support for federal and industrial research, development and demonstration programs in order to stimulate acceptance of solar process heat application by industry.
Potential for energy conservation in the glass industry
Garrett-Price, B.A.; Fassbender, A.G.; Bruno, G.A.
1986-06-01
While the glass industry (flat glass, container glass, pressed and blown glass, and insulation fiber glass) has reduced its specific energy use (Btu/ton) by almost 30% since 1972, significant potential for further reduction still remains. State-of-the-art technologies are available which could lead to incremental improvements in glass industry energy productivity; however, these technologies must compete for capital with projects undertaken for other reasons (e.g., capacity expansion, equipment rebuild, labor cost reduction, product quality improvement, or compliance with environmental, health or safety regulations). Narrowing profit margins in the large tonnage segments of the glass industry in recent years and the fact that energy costs represent less than 25% of the value added in glass manufacture have combined to impede the widespread adoption of many state-of-the-art conservation technologies. Savings in energy costs alone have not provided the incentive to justify the capital expenditures required to realize the energy savings. Beyond implementation of state-of-the-art technologies, significant potential energy savings could accrue from advanced technologies which represent a radical departure from current glass making technology. Long-term research and development (R and D) programs, which address the technical and economic barriers associated with advanced, energy-conserving technologies, offer the opportunity to realize this energy-saving potential.
Semi-infinite jellium: Thermodynamic potential, chemical potential, and surface energy
NASA Astrophysics Data System (ADS)
Kostrobij, P. P.; Markovych, B. M.
2015-08-01
A general expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for the infinite barrier model is calculated. The behavior of the surface energy and of the chemical potential as functions of the Wigner-Seitz radius and the influence of the Coulomb interaction between electrons on the calculated values is studied. It is shown that taking into account the Coulomb interaction between electrons leads to growth of the surface energy. The surface energy is positive in the entire area of the Wigner-Seitz radius. It is shown that taking into account the Coulomb interaction between electrons leads to a decrease of the chemical potential.
NASA Astrophysics Data System (ADS)
Sultanov, Renat A.; Guster, Dennis; Adhikari, S. K.
2012-05-01
A close coupling quantum-mechanical calculation is performed for rotational energy transfer in a HD+HD collision at very low energy, down to the ultracold temperatures: T˜10-8 K. A global six-dimensional H2-H2 potential-energy surface is adopted from a previous work [Boothroyd , J. Chem. Phys.JCPSA60021-960610.1063/1.1405008 116, 666 (2002)]. State-resolved integral cross sections σij→i'j'(ɛkin) of different quantum-mechanical rotational transitions ij→i'j' in the HD molecules and corresponding state-resolved thermal rate coefficients kij→i'j'(T) have been computed. Additionally, for comparison, H2+H2 calculations for a few selected rotational transitions have also been performed. The hydrogen and deuterated hydrogen molecules are treated as rigid rotors in this work. A pronounced isotope effect is identified in the cross sections of these collisions at low and ultracold temperatures.
NASA Astrophysics Data System (ADS)
Brice, S. J.; Cooper, R. L.; DeJongh, F.; Empl, A.; Garrison, L. M.; Hime, A.; Hungerford, E.; Kobilarcik, T.; Loer, B.; Mariani, C.; Mocko, M.; Muhrer, G.; Pattie, R.; Pavlovic, Z.; Ramberg, E.; Scholberg, K.; Tayloe, R.; Thornton, R. T.; Yoo, J.; Young, A.
2014-04-01
We present an experimental method for measuring the process of coherent elastic neutrino-nucleus scattering (CENNS). This method uses a detector situated transverse to a high-energy neutrino beam production target. This detector would be sensitive to the low-energy neutrinos arising from decay-at-rest pions in the target. We discuss the physics motivation for making this measurement and outline the predicted backgrounds and sensitivities using this approach. We report a measurement of neutron backgrounds as found in an off-axis surface location of the Fermilab Booster Neutrino Beam (BNB) target. The results indicate that the Fermilab BNB target is a favorable location for a CENNS experiment.
NASA Astrophysics Data System (ADS)
Liang, Junjien Felix
Angular distributions of the few-nucleon transfer reactions in ^{32}S + ^{92,98,100}Mo and ^{93}Nb were measured at laboratory energies of 109, 116, and 125 MeV. Beams of ^ {32}S were accelerated by the Stony Brook tandem-linac accelerator. The charge of the projectile -like transfer products was identified by E - Delta E gas telescopes. The mass identification was achieved by measuring the energy and time-of-flight, using Si surface barrier detectors, where the linac RF signals provided master time references. The timing width of the beam was between 150 and 200 ps. Up to three nucleons pickup and four nucleons stripping were observed. The pickup channels are primarily neutron pickup and the stripping channels are dominated by proton stripping which agrees with the Q-matching condition predictions. The elastic scattering data were fitted by the optical model to obtain optical model potential parameters. The transfer angular distributions are bell-shaped. The peak of the angular distribution shifts toward 180 ^circ, in the center-of-mass frame, as energies approach the Coulomb barrier. Distorted-wave Born approximation calculations were performed to compare with the one- and two-nucleon transfer data. Good agreement was seen, particularly at energies below the barrier. The one-nucleon transfer cross sections are among 60 to 70% of the total transfer cross sections. The sum of the total transfer and fusion cross sections made up the total reaction cross sections. Large transfer cross sections were measured in ^{98,100 }Mo and ^{93}Nb targets while small transfer cross sections were measured in ^{92}Mo target, particularly at energies near the barrier. This is consistent with the large sub-barrier fusion enhancement observed in ^{32}S + ^{98,100 }Mo, ^{93}Nb but no enhancement in ^{32}S + ^{92}Mo. The transfer probability for one- and two-nucleon transfer was compared with the DWBA predictions at large reaction distances, d_0 >= 1.6 fm. The transfer probability for
Split kinetic energy method for quantum systems with competing potentials
Mineo, H.; Chao, Sheng D.
2012-09-15
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such a kind of problems, we develop a general solution scheme based on a new energy dissection idea. Instead of dividing the potential energy into 'unperturbed' and 'perturbed' terms, a partition of the kinetic energy is performed. By distributing the kinetic energy term in part into each individual potential, the Hamiltonian can be expressed as the sum of the subsystem Hamiltonians with respective competing potentials. The total wavefunction is expanded by using a linear combination of the basis sets of respective subsystem Hamiltonians. We first illustrate the solution procedure using a simple system consisting of a particle under the action of double {delta}-function potentials. Next, this method is applied to the prototype systems of a charged harmonic oscillator in strong magnetic field and the hydrogen molecule ion. Compared with the usual perturbation approach, this new scheme converges much faster to the exact solutions for both eigenvalues and eigenfunctions. When properly extended, this new solution scheme can be very useful for dealing with strongly coupling quantum systems. - Highlights: Black-Right-Pointing-Pointer A new basis set expansion method is proposed. Black-Right-Pointing-Pointer Split kinetic energy method is proposed to solve quantum eigenvalue problems. Black-Right-Pointing-Pointer Significant improvement has been obtained in converging to exact results. Black-Right-Pointing-Pointer Extension of such methods is promising and discussed.
The metabolic energy cost of action potential velocity
NASA Astrophysics Data System (ADS)
Crotty, Patrick; Sangrey, Thomas; Levy, William
2006-03-01
Voltage changes in neurons and other active cells are caused by the passage of ions across the cell membrane. These ionic currents depend on the transmembrane ion concentration gradients, which in unmyelinated axons are maintained during rest and restored after electrical activity by an ATPase sodium-potassium exchanger in the membrane. The amount of ATP consumed by this exchanger can be taken as the metabolic energy cost of any electrical activity in the axon. We use this measure, along with biophysical models of voltage-gated sodium and potassium ion channels, to quantify the energy cost of action potentials propagating in squid giant axons. We find that the energy of an action potential can be naturally divided into three separate components associated with different aspects of the action potential. We calculate these energy components as functions of the ion channel densities and axon diameters and find that the component associated with the rising phase and velocity of the action potential achieves a minimum near the biological values of these parameters. This result, which is robust with respect to other parameters such as temperature, suggests that evolution has optimized the axon for the energy of the action potential wavefront.
NASA Astrophysics Data System (ADS)
Dremin, I. M.
2013-01-01
Colliding high-energy hadrons either produce new particles or scatter elastically with their quantum numbers conserved and no other particles produced. We consider the latter case here. Although inelastic processes dominate at high energies, elastic scattering contributes considerably (18-25%) to the total cross section. Its share first decreases and then increases at higher energies. Small-angle scattering prevails at all energies. Some characteristic features can be seen that provide information on the geometrical structure of the colliding particles and the relevant dynamical mechanisms. The steep Gaussian peak at small angles is followed by the exponential (Orear) regime with some shoulders and dips, and then by a power-law decrease. Results from various theoretical approaches are compared with experimental data. Phenomenological models claiming to describe this process are reviewed. The unitarity condition predicts an exponential fall for the differential cross section with an additional substructure to occur exactly between the low momentum transfer diffraction cone and a power-law, hard parton scattering regime under high momentum transfer. Data on the interference of the Coulomb and nuclear parts of amplitudes at extremely small angles provide the value of the real part of the forward scattering amplitude. The real part of the elastic scattering amplitude and the contribution of inelastic processes to the imaginary part of this amplitude (the so-called overlap function) are also discussed. Problems related to the scaling behavior of the differential cross section are considered. The power-law regime at highest momentum transfer is briefly described.
Juniper, Michael P N; Besseling, Rut; Aarts, Dirk G A L; Dullens, Roel P A
2012-12-17
Optical potential energy landscapes created using acousto-optical deflectors are characterized via solvent-driven colloidal particles. The full potential energy of both single optical traps and complex landscapes composed of multiple overlapping traps are determined using a simple force balance argument. The potential of a single trap is shown to be well described by a Gaussian trap with stiffness found to be consistent with those obtained by a thermal equilibrium method. We also obtain directly the depth of the well, which (as with stiffness) varies with laser power. Finally, various complex systems ranging from double-well potentials to random landscapes are generated from individually controlled optical traps. Predictions of these landscapes as a sum of single Gaussian wells are shown to be a good description of experimental results, offering the potential for fully controlled design of optical landscapes, constructed from single optical traps.
Optimizing potential energy functions for maximal intrinsic hyperpolarizability
Zhou Juefei; Szafruga, Urszula B.; Kuzyk, Mark G.; Watkins, David S.
2007-11-15
We use numerical optimization to study the properties of (1) the class of one-dimensional potential energy functions and (2) systems of point nuclei in two dimensions that yield the largest intrinsic hyperpolarizabilities, which we find to be within 30% of the fundamental limit. In all cases, we use a one-electron model. It is found that a broad range of optimized potentials, each of very different character, yield the same intrinsic hyperpolarizability ceiling of 0.709. Furthermore, all optimized potential energy functions share common features such as (1) the value of the normalized transition dipole moment to the dominant state, which forces the hyperpolarizability to be dominated by only two excited states and (2) the energy ratio between the two dominant states. All optimized potentials are found to obey the three-level ansatz to within about 1%. Many of these potential energy functions may be implementable in multiple quantum well structures. The subset of potentials with undulations reaffirm that modulation of conjugation may be an approach for making better organic molecules, though there appear to be many others. Additionally, our results suggest that one-dimensional molecules may have larger diagonal intrinsic hyperpolarizability {beta}{sub xxx}{sup int} than higher-dimensional systems.
Wind energy potential analysis in Al-Fattaih-Darnah
NASA Astrophysics Data System (ADS)
Tjahjana, Dominicus Danardono Dwi Prija; Salem, Abdelkarim Ali; Himawanto, Dwi Aries
2016-03-01
In this paper the wind energy potential in Al-Fattaih-Darnah, Libya, had been studied. Wind energy is very attractive because it can provide a clean and renewable energy. Due mostly to the uncertainty caused by the chaotic characteristics of wind near the earth's surface, wind energy characteristic need to be investigated carefully in order to get consistent power generation. This investigation was based on one year wind data measured in 2003. As a result of the analysis, wind speed profile and wind energy potential have been developed. The wind energy potential of the location is looked very promising to generate electricity. The annual wind speed of the site is 8.21 m/s and the wind speed carrying maximum energy is 7.97 m/s. The annual power density of the site is classified into class 3. The Polaris P50-500 wind turbine can produce 768.39 M Wh/year and has capacity factor of 17.54%.
Warm Body Temperature Facilitates Energy Efficient Cortical Action Potentials
Yu, Yuguo; Hill, Adam P.; McCormick, David A.
2012-01-01
The energy efficiency of neural signal transmission is important not only as a limiting factor in brain architecture, but it also influences the interpretation of functional brain imaging signals. Action potential generation in mammalian, versus invertebrate, axons is remarkably energy efficient. Here we demonstrate that this increase in energy efficiency is due largely to a warmer body temperature. Increases in temperature result in an exponential increase in energy efficiency for single action potentials by increasing the rate of Na+ channel inactivation, resulting in a marked reduction in overlap of the inward Na+, and outward K+, currents and a shortening of action potential duration. This increase in single spike efficiency is, however, counterbalanced by a temperature-dependent decrease in the amplitude and duration of the spike afterhyperpolarization, resulting in a nonlinear increase in the spike firing rate, particularly at temperatures above approximately 35°C. Interestingly, the total energy cost, as measured by the multiplication of total Na+ entry per spike and average firing rate in response to a constant input, reaches a global minimum between 37–42°C. Our results indicate that increases in temperature result in an unexpected increase in energy efficiency, especially near normal body temperature, thus allowing the brain to utilize an energy efficient neural code. PMID:22511855
Saturation wind power potential and its implications for wind energy
Jacobson, Mark Z.; Archer, Cristina L.
2012-01-01
Wind turbines convert kinetic to electrical energy, which returns to the atmosphere as heat to regenerate some potential and kinetic energy. As the number of wind turbines increases over large geographic regions, power extraction first increases linearly, but then converges to a saturation potential not identified previously from physical principles or turbine properties. These saturation potentials are >250 terawatts (TW) at 100 m globally, approximately 80 TW at 100 m over land plus coastal ocean outside Antarctica, and approximately 380 TW at 10 km in the jet streams. Thus, there is no fundamental barrier to obtaining half (approximately 5.75 TW) or several times the world’s all-purpose power from wind in a 2030 clean-energy economy. PMID:23019353
Communication: Fitting potential energy surfaces with fundamental invariant neural network
NASA Astrophysics Data System (ADS)
Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H.
2016-08-01
A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH3 and CH4 were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.
Communication: Fitting potential energy surfaces with fundamental invariant neural network.
Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H
2016-08-21
A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH3 and CH4 were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations.
Collisionless Plasma Modeling in an Arbitrary Potential Energy Distribution
NASA Technical Reports Server (NTRS)
Liemohn, M. W.; Khazanov, G. V.
1997-01-01
A new technique for calculating a collisionless plasma along a field line is presented. The primary feature of the new model is that it can handle an arbitrary (including nonmonotonic) potential energy distribution. This was one of the limiting constraints on the existing models in this class, and these constraints are generalized for an arbitrary potential energy composition. The formulation for relating current density to the field-aligned potential as well as formulas for density, temperature and energy flux calculations are presented for several distribution functions, ranging from a bi-Lorentzian with a loss cone to an isotropic Maxwellian. A comparison of these results with previous models shows that the formulation reduces.to the earlier models under similar assumptions.
Saturation wind power potential and its implications for wind energy.
Jacobson, Mark Z; Archer, Cristina L
2012-09-25
Wind turbines convert kinetic to electrical energy, which returns to the atmosphere as heat to regenerate some potential and kinetic energy. As the number of wind turbines increases over large geographic regions, power extraction first increases linearly, but then converges to a saturation potential not identified previously from physical principles or turbine properties. These saturation potentials are >250 terawatts (TW) at 100 m globally, approximately 80 TW at 100 m over land plus coastal ocean outside Antarctica, and approximately 380 TW at 10 km in the jet streams. Thus, there is no fundamental barrier to obtaining half (approximately 5.75 TW) or several times the world's all-purpose power from wind in a 2030 clean-energy economy.
Communication: Fitting potential energy surfaces with fundamental invariant neural network.
Shao, Kejie; Chen, Jun; Zhao, Zhiqiang; Zhang, Dong H
2016-08-21
A more flexible neural network (NN) method using the fundamental invariants (FIs) as the input vector is proposed in the construction of potential energy surfaces for molecular systems involving identical atoms. Mathematically, FIs finitely generate the permutation invariant polynomial (PIP) ring. In combination with NN, fundamental invariant neural network (FI-NN) can approximate any function to arbitrary accuracy. Because FI-NN minimizes the size of input permutation invariant polynomials, it can efficiently reduce the evaluation time of potential energy, in particular for polyatomic systems. In this work, we provide the FIs for all possible molecular systems up to five atoms. Potential energy surfaces for OH3 and CH4 were constructed with FI-NN, with the accuracy confirmed by full-dimensional quantum dynamic scattering and bound state calculations. PMID:27544080
Pseudo-Casimir stresses and elasticity of a confined elastomer film.
Lu, Bing-Sui; Naji, Ali; Podgornik, Rudolf
2016-05-11
Investigations of the elastic behavior of bulk elastomers have traditionally proceeded on the basis of classical rubber elasticity, which regards chains as thermally fluctuating but disregards the thermal fluctuations of the cross-links. Herein, we consider an incompressible and flat elastomer film of an axisymmetric shape confined between two large hard co-planar substrates, with the axis of the film perpendicular to the substrates. We address the impact that thermal fluctuations of the cross-links have on the free energy of elastic deformation of the system, subject to the requirement that the fluctuating elastomer cannot detach from the substrates. We examine the behavior of the deformation free energy for one case where a rigid pinning boundary condition is applied to a class of elastic fluctuations at the confining surfaces, and another case where the same elastic fluctuations are subjected to soft "gluing" potentials. We find that there can be significant departures (both quantitative and qualitative) from the prediction of classical rubber elasticity theory when elastic fluctuations are included. Finally, we compare the character of the attractive part of the elastic fluctuation-induced, or pseudo-Casimir, stress with the standard thermal Casimir stress in confined but non-elastomeric systems, finding the same power law decay behavior when a rigid pinning boundary condition is applied; for the case of the gluing potential, we find that the leading order correction to the attractive part of the fluctuation stress decays inversely with the inter-substrate separation. PMID:27079513
NASA Astrophysics Data System (ADS)
Whitlow, H. J.; Zhang, Y.; Wang, Y.; Winzell, T.; Simic, N.; Ahlberg, E.; Limbäck, M.; Wikmark, G.
2000-03-01
The trend towards increased fuel burn-up and higher operating temperatures in order to achieve more economic operation of nuclear power plants places demands on a better understanding of oxidative corrosion of Zircaloy (Zry) fuel rod cladding. As part of a programme to study these processes we have applied time-of-flight-energy elastic recoil detection (ToF-E ERD), electrochemical impedance measurements and scanning electron microscopy to quantitatively characterise thin-oxide films corresponding to the pre-transition oxidation regime. Oxide films of different nominal thickness in the 9-300 nm range were grown on a series of rolled Zr and Zry-2 plates by anodisation in dilute H 2SO 4 with applied voltages. The dielectric thickness of the oxide layer was determined from the electrochemical impedance measurements and the surface topography characterised by scanning electron microscopy. ToF-E ERD with a 60 MeV 127I 11+ ion beam was used to determine the oxygen content and chemical composition of the oxide layer. In the Zr samples, the oxygen content (O atom cm -2) that was determined by ERD was closely similar to the O content derived from impedance measurements from the dielectric film. The absolute agreement was well within the uncertainty associated with the stopping powers. Moreover, the measured composition of the thick oxide layers corresponded to ZrO 2 for the films thicker than 65 nm where the oxide layer was resolved in the ERD depth profile. Zry-2 samples exhibited a similar behaviour for small thickness ( ⩽130 nm) but had an enhanced O content at larger thicknesses that could be associated either with enhanced rough surface topography or porous oxide formation that was correlated with the presence of Second Phase Particles (SPP) in Zry-2. The concentration of SPP elements (Fe, Cr, Ni) in relation to Zr was the same in the outer 9×10 17 atom cm -2 of oxide as in the same thickness of metal. The results also revealed the presence of about 1 at.% 32S in the
Potential structural material problems in a hydrogen energy system
NASA Technical Reports Server (NTRS)
Gray, H. R.; Nelson, H. G.; Johnson, R. E.; Mcpherson, W. B.; Howard, F. S.; Swisher, J. H.
1976-01-01
Potential structural material problems that may be encountered in the three components of a hydrogen energy system - production, transmission/storage, and utilization - have been identified. Hydrogen embrittlement, corrosion, oxidation, and erosion may occur during the production of hydrogen. Hydrogen embrittlement is of major concern during both transmission and utilization of hydrogen. Specific materials research and development programs necessary to support a hydrogen energy system are described. An awareness of probable shortages of strategic materials has been maintained in these suggested programs.
Potential structural material problems in a hydrogen energy system
NASA Technical Reports Server (NTRS)
Gray, H. R.; Nelson, H. G.; Johnson, R. E.; Mcpherson, B.; Howard, F. S.; Swisher, J. H.
1975-01-01
Potential structural material problems that may be encountered in the three components of a hydrogen energy system - production, transmission/storage, and utilization - were identified. Hydrogen embrittlement, corrosion, oxidation, and erosion may occur during the production of hydrogen. Hydrogen embrittlement is of major concern during both transmission and utilization of hydrogen. Specific materials research and development programs necessary to support a hydrogen energy system are described.
Reference pressure changes and available potential energy in isobaric coordinates
NASA Technical Reports Server (NTRS)
Robertson, F. R.
1985-01-01
A formulation of the available potential energy (APE) equation in isobaric coordinates which alleviates the need for computing temporal derivatives of reference pressure and describes how work done relates to changes in the APE of a limited region is presented. The APE budget equation possesses terms analogous to those in Johnson's (1970) isentropic version. It is shown that APE changes result from either mechanical work inside the domain or an exchange of energy via boundary processes with the surrounding environment.
Finding reaction paths using the potential energy as reaction coordinate.
Aguilar-Mogas, Antoni; Giménez, Xavier; Bofill, Josep Maria
2008-03-14
The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change in the parametrization of the curve implies that the values of the energy of the potential energy surface points, where the IRC curve is located, play the role of reaction coordinate. We use Caratheodory's relation to derive in a rigorous manner the proposed parametrization of the IRC path. Since this Caratheodory's relation is the basis of the theory of calculus of variations, then this fact permits to reformulate the IRC model from this mathematical theory. In this mathematical theory, the character of the variational solution (either maximum or minimum) is given through the Weierstrass E-function. As proposed by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we use the minimization of the Weierstrass E-function, as a function of the potential energy, to locate an IRC path between two minima from an arbitrary curve on the potential energy surface, and then join these two minima. We also prove, from the analysis of the Weierstrass E-function, the mathematical bases for the algorithms proposed to locate the IRC path. The proposed algorithm is applied to a set of examples. Finally, the algorithm is used to locate a discontinuous, or broken, IRC path, namely, when the path connects two first order saddle points through a valley-ridged inflection point. PMID:18345872
Finding reaction paths using the potential energy as reaction coordinate
NASA Astrophysics Data System (ADS)
Aguilar-Mogas, Antoni; Giménez, Xavier; Bofill, Josep Maria
2008-03-01
The intrinsic reaction coordinate curve (IRC), normally proposed as a representation of a reaction path, is parametrized as a function of the potential energy rather than the arc-length. This change in the parametrization of the curve implies that the values of the energy of the potential energy surface points, where the IRC curve is located, play the role of reaction coordinate. We use Carathéodory's relation to derive in a rigorous manner the proposed parametrization of the IRC path. Since this Carathéodory's relation is the basis of the theory of calculus of variations, then this fact permits to reformulate the IRC model from this mathematical theory. In this mathematical theory, the character of the variational solution (either maximum or minimum) is given through the Weierstrass E-function. As proposed by Crehuet and Bofill [J. Chem. Phys. 122, 234105 (2005)], we use the minimization of the Weierstrass E-function, as a function of the potential energy, to locate an IRC path between two minima from an arbitrary curve on the potential energy surface, and then join these two minima. We also prove, from the analysis of the Weierstrass E-function, the mathematical bases for the algorithms proposed to locate the IRC path. The proposed algorithm is applied to a set of examples. Finally, the algorithm is used to locate a discontinuous, or broken, IRC path, namely, when the path connects two first order saddle points through a valley-ridged inflection point.
Energy and water potential of the Southeastern Anatolia Project (GAP)
Kaygusuz, K.
1999-12-01
This article gives an overview of energy and water potential of the Southeastern Anatolia Project (GAP) in Turkey. This integrated socioeconomic development project is one of the largest of its kind in the world. The GAP region is rich in water and soil resources. The Euphrates and Tigris Rivers represent over 28% of the nation's water supply by rivers, and the economically irrigatable areas in the region make up 20% of those for the entire country. On the other hand, the GAP region is the richest region of the country in terms of its hydroelectric potential as well as its oil and asphalt reserves. The GAP region has a 22% share of the country's total hydroelectric potential, with plans for 22 dams and 19 hydropower plants. Once completed, 27 billion kWh of electricity will be generated. In addition to this hydropower and oil potential, the GAP region is also the richest region of Turkey as far as solar energy production is concerned. In meeting the energy requirements of the developing regions worldwide and in Turkey, solar energy is being taken into account as an important renewable source of energy.
An adaptive interpolation scheme for molecular potential energy surfaces
NASA Astrophysics Data System (ADS)
Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa
2016-08-01
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.
An adaptive interpolation scheme for molecular potential energy surfaces.
Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa
2016-08-28
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task-especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version. PMID:27586901
An adaptive interpolation scheme for molecular potential energy surfaces.
Kowalewski, Markus; Larsson, Elisabeth; Heryudono, Alfa
2016-08-28
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task-especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.
Renewable energy technologies adoption in Kazakhstan: potentials, barriers and solutions
NASA Astrophysics Data System (ADS)
Karatayev, Marat; Marazza, Diego; Contin, Andrea
2015-04-01
The growth in environmental pollution alongside an increasing demand for electricity in Kazakhstan calls for a higher level of renewable energy penetration into national power systems. Kazakhstan has great potential for renewable energies from wind, solar, hydro and biomass resources that can be exploited for electricity production. In 2013, the Kazakhstani Ministry of Energy initiated a new power development plan, which aims to bring the share of renewable energy to 3% by 2020 rising to 30% by 2030 and 50% by 2050. The current contribution of renewable energy resources in the national electricity mix, however, is less than 1%. As a developing country, Kazakhstan has faced a number of barriers to increase renewable energy use, which have to be analysed and translated into a comprehensive renewable energy policy framework. This study presents an overview of the current conditions of renewable energy development in Kazakhstan. Secondly, it identifies and describes the main barriers that prevent diffusion of renewable energy technologies in Kazakhstan. Finally, the paper provides solutions to overcome specific barriers in order to successfully develop a renewable energy technology sector in Kazakhstan.
Low-energy potential scattering in two and three dimensions
Khuri, N. N.; Martin, Andre; Richard, J.-M.; Wu, T. T.
2009-07-15
Conditions are established for the existence of a scattering length and an effective range in the low-energy expansion of the S-wave phase shift of a central potential in two and three dimensions. The behavior of the phase shift as a function of the momentum is also derived for longer-range power-law potentials which do not fulfill these conditions.
Energy savings potential in air conditioners and chiller systems
Kaya, Durmus; Alidrisi, Hisham
2014-01-22
In the current paper we quantified and evaluated the energy saving potential in air conditioners and chiller systems. Here, we also showed how to reduce the cost of air conditioners and chiller systems in existing facilities on the basis of payback periods. Among the measures investigated were: (1) installing higher efficiency air conditioners, (2) installing higher efficiency chillers, (3) duty cycling air conditioning units, and (4) utilizing existing economizers on air conditioning units. For each method, examples were provided from Arizona, USA. In these examples, the amount of saved energy, the financial evaluation of this energy, and the investment costmore » and pay back periods were calculated.« less
LHC Physics Potential vs. Energy: Considerations for the 2011 Run
Quigg, Chris; /Fermilab /CERN
2011-02-01
Parton luminosities are convenient for estimating how the physics potential of Large Hadron Collider experiments depends on the energy of the proton beams. I quantify the advantage of increasing the beam energy from 3.5 TeV to 4 TeV. I present parton luminosities, ratios of parton luminosities, and contours of fixed parton luminosity for gg, u {bar d}, qq, and gq interactions over the energy range relevant to the Large Hadron Collider, along with example analyses for specific processes. This note extends the analysis presented in Ref. [1]. Full-size figures are available as pdf files at lutece.fnal.gov/PartonLum11/.
Energy savings potential in air conditioners and chiller systems
Kaya, Durmus; Alidrisi, Hisham
2014-01-22
In the current paper we quantified and evaluated the energy saving potential in air conditioners and chiller systems. Here, we also showed how to reduce the cost of air conditioners and chiller systems in existing facilities on the basis of payback periods. Among the measures investigated were: (1) installing higher efficiency air conditioners, (2) installing higher efficiency chillers, (3) duty cycling air conditioning units, and (4) utilizing existing economizers on air conditioning units. For each method, examples were provided from Arizona, USA. In these examples, the amount of saved energy, the financial evaluation of this energy, and the investment cost and pay back periods were calculated.
NASA Astrophysics Data System (ADS)
Pastega, D. F.; Lange, E.; Ameixa, J.; Barbosa, A. S.; Blanco, F.; García, G.; Bettega, M. H. F.; Limão-Vieira, P.; Ferreira da Silva, F.
2016-03-01
We report elastic differential cross sections (DCSs) for electron interactions with acetone, C3H6O . The incident electron energy range was 7.0-50 eV, and the scattered electron angular range for the differential measurements varied from 10° to 120°. The calculated cross sections were obtained with two different methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP), and the independent-atom method with screening-corrected additivity rule (IAM-SCAR). The present elastic DCSs have been found to agree well with the results of IAM-SCAR calculations above 20 eV, and also with the SMC calculations below 30 eV. Although some discrepancies were found for lower energies, the agreement between the SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. Comparison with previous DCSs shows good agreement albeit the present data is extended down to lower electron impact energies. We find a low-lying π* shape resonance located at 2.6 eV, in agreement with recent results on electron collisions with acetone [M. G. P. Homem et al., Phys. Rev. A 92, 032711 (2015), 10.1103/PhysRevA.92.032711]. The presence of a σ* resonance is also discussed.
Ge, Jianlong; Fan, Gang; Si, Yang; He, Jianxin; Kim, Hak-Yong; Ding, Bin; Al-Deyab, Salem S; El-Newehy, Mohamed; Yu, Jianyong
2016-01-28
Flexible membranes created from porous carbon nanofibers (CNFs) hold great promise in the next generation wearable energy storage devices, but challenges still remain due to the poor mechanical properties of porous carbon nanofibers. Here, we report a facile strategy to fabricate elastic and hierarchical porous CNF membranes with NiFe2O4 nanocrystals embedded via multicomponent electrospinning and nano-doping methods. Benefiting from the scattering effect of NiFe2O4 nanocrystals and graphitized carbon layers for the condensed stress, the resultant CNF membranes exhibit an enhanced elasticity with a bending radius <12 μm, rapid recovery from the deformations, and a superior softness. Quantitative pore size distribution and fractal analysis reveal that the CNFs possessed tunable porous structures with a high surface area of 493 m(2) g(-1) and a pore volume of 0.31 cm(3) g(-1). Benefiting from the robust mechanical stability, hierarchical porous structures and good electrochemical properties, the NiFe2O4 doped CNF membranes demonstrate a high electrical capacitance of 343 F g(-1), and good reversibility with a cycling efficiency of 97.4% even after 10,000 cycles. The successful synthesis of elastic porous CNF membranes also provided a versatile platform for the design and development of functional CNF based materials for various applications.
Ge, Jianlong; Fan, Gang; Si, Yang; He, Jianxin; Kim, Hak-Yong; Ding, Bin; Al-Deyab, Salem S; El-Newehy, Mohamed; Yu, Jianyong
2016-01-28
Flexible membranes created from porous carbon nanofibers (CNFs) hold great promise in the next generation wearable energy storage devices, but challenges still remain due to the poor mechanical properties of porous carbon nanofibers. Here, we report a facile strategy to fabricate elastic and hierarchical porous CNF membranes with NiFe2O4 nanocrystals embedded via multicomponent electrospinning and nano-doping methods. Benefiting from the scattering effect of NiFe2O4 nanocrystals and graphitized carbon layers for the condensed stress, the resultant CNF membranes exhibit an enhanced elasticity with a bending radius <12 μm, rapid recovery from the deformations, and a superior softness. Quantitative pore size distribution and fractal analysis reveal that the CNFs possessed tunable porous structures with a high surface area of 493 m(2) g(-1) and a pore volume of 0.31 cm(3) g(-1). Benefiting from the robust mechanical stability, hierarchical porous structures and good electrochemical properties, the NiFe2O4 doped CNF membranes demonstrate a high electrical capacitance of 343 F g(-1), and good reversibility with a cycling efficiency of 97.4% even after 10,000 cycles. The successful synthesis of elastic porous CNF membranes also provided a versatile platform for the design and development of functional CNF based materials for various applications. PMID:26731700
Potentials and policy implications of energy and material efficiency improvement
Worrell, Ernst; Levine, Mark; Price, Lynn; Martin, Nathan; van den Broek, Richard; Block, Kornelis
1997-01-01
There is a growing awareness of the serious problems associated with the provision of sufficient energy to meet human needs and to fuel economic growth world-wide. This has pointed to the need for energy and material efficiency, which would reduce air, water and thermal pollution, as well as waste production. Increasing energy and material efficiency also have the benefits of increased employment, improved balance of imports and exports, increased security of energy supply, and adopting environmentally advantageous energy supply. A large potential exists for energy savings through energy and material efficiency improvements. Technologies are not now, nor will they be, in the foreseeable future, the limiting factors with regard to continuing energy efficiency improvements. There are serious barriers to energy efficiency improvement, including unwillingness to invest, lack of available and accessible information, economic disincentives and organizational barriers. A wide range of policy instruments, as well as innovative approaches have been tried in some countries in order to achieve the desired energy efficiency approaches. These include: regulation and guidelines; economic instruments and incentives; voluntary agreements and actions, information, education and training; and research, development and demonstration. An area that requires particular attention is that of improved international co-operation to develop policy instruments and technologies to meet the needs of developing countries. Material efficiency has not received the attention that it deserves. Consequently, there is a dearth of data on the qualities and quantities for final consumption, thus, making it difficult to formulate policies. Available data, however, suggest that there is a large potential for improved use of many materials in industrialized countries.
Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces
NASA Astrophysics Data System (ADS)
Heaps, Charles W.; Mazziotti, David A.
2016-04-01
Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O ( N ) potential energy calculations, in contrast to O ( N 2 ) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O ( N ) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.
Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.
Heaps, Charles W; Mazziotti, David A
2016-04-28
Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant.
Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces.
Heaps, Charles W; Mazziotti, David A
2016-04-28
Trajectory-based Gaussian basis sets have been tremendously successful in describing high-dimensional quantum molecular dynamics. In this paper, we introduce a pseudospectral Gaussian-based method that achieves accurate quantum dynamics using efficient, real-space sampling of the time-dependent basis set. As in other Gaussian basis methods, we begin with a basis set expansion using time-dependent Gaussian basis functions guided by classical mechanics. Unlike other Gaussian methods but characteristic of the pseudospectral and collocation methods, the basis set is tested with N Dirac delta functions, where N is the number of basis functions, rather than using the basis function as test functions. As a result, the integration for matrix elements is reduced to function evaluation. Pseudospectral Gaussian dynamics only requires O(N) potential energy calculations, in contrast to O(N(2)) evaluations in a variational calculation. The classical trajectories allow small basis sets to sample high-dimensional potentials. Applications are made to diatomic oscillations in a Morse potential and a generalized version of the Henon-Heiles potential in two, four, and six dimensions. Comparisons are drawn to full analytical evaluation of potential energy integrals (variational) and the bra-ket averaged Taylor (BAT) expansion, an O(N) approximation used in Gaussian-based dynamics. In all cases, the pseudospectral Gaussian method is competitive with full variational calculations that require a global, analytical, and integrable potential energy surface. Additionally, the BAT breaks down when quantum mechanical coherence is particularly strong (i.e., barrier reflection in the Morse oscillator). The ability to obtain variational accuracy using only the potential energy at discrete points makes the pseudospectral Gaussian method a promising avenue for on-the-fly dynamics, where electronic structure calculations become computationally significant. PMID:27131532
Shie, Je-Lueng; Chang, Ching-Yuan; Chen, Ci-Syuan; Shaw, Dai-Gee; Chen, Yi-Hung; Kuan, Wen-Hui; Ma, Hsiao-Kan
2011-06-01
To be a viable alternative, a biofuel should provide a net energy gain and be capable of being produced in large quantities without reducing food supplies. Amounts of agricultural waste are produced and require treatment, with rice straw contributing the greatest source of such potential bio-fuel in Taiwan. Through life-cycle accounting, several energy indicators and four potential gasification technologies (PGT) were evaluated. The input energy steps for the energy life cycle assessment (ELCA) include collection, generator, torrefaction, crushing, briquetting, transportation, energy production, condensation, air pollution control and distribution of biofuels to the point of end use. Every PGT has a positive energy benefit. The input of energy required for the transportation and pre-treatment are major steps in the ELCA. On-site briquetting of refused-derived fuel (RDF) provides an alternative means of reducing transportation energy requirements. Bio-energy sources, such as waste rice straw, provide an ideal material for the bio-fuel plant.
High elastic modulus polymer electrolytes
Balsara, Nitash Pervez; Singh, Mohit; Eitouni, Hany Basam; Gomez, Enrique Daniel
2013-10-22
A polymer that combines high ionic conductivity with the structural properties required for Li electrode stability is useful as a solid phase electrolyte for high energy density, high cycle life batteries that do not suffer from failures due to side reactions and dendrite growth on the Li electrodes, and other potential applications. The polymer electrolyte includes a linear block copolymer having a conductive linear polymer block with a molecular weight of at least 5000 Daltons, a structural linear polymer block with an elastic modulus in excess of 1.times.10.sup.7 Pa and an ionic conductivity of at least 1.times.10.sup.-5 Scm.sup.-1. The electrolyte is made under dry conditions to achieve the noted characteristics.
Global Potential of Energy Efficiency Standards and Labeling Programs
McNeil, Michael A; McNeil, Michael A.; Letschert, Virginie; de la Rue du Can, Stephane
2008-06-15
This report estimates the global potential reductions in greenhouse gas emissions by 2030 for energy efficiency improvements associated with equipment (appliances, lighting, and HVAC) in buildings by means of energy efficiency standards and labels (EES&L). A consensus has emerged among the world's scientists and many corporate and political leaders regarding the need to address the threat of climate change through emissions mitigation and adaptation. A further consensus has emerged that a central component of these strategies must be focused around energy, which is the primary generator of greenhouse gas emissions. Two important questions result from this consensus: 'what kinds of policies encourage the appropriate transformation to energy efficiency' and 'how much impact can these policies have'? This report aims to contribute to the dialogue surrounding these issues by considering the potential impacts of a single policy type, applied on a global scale. The policy addressed in this report is Energy Efficient Standards and Labeling (EES&L) for energy-consuming equipment, which has now been implemented in over 60 countries. Mandatory energy performance standards are important because they contribute positively to a nation's economy and provide relative certainty about the outcome (both timing and magnitudes). Labels also contribute positively to a nation's economy and importantly increase the awareness of the energy-consuming public. Other policies not analyzed here (utility incentives, tax credits) are complimentary to standards and labels and also contribute in significant ways to reducing greenhouse gas emissions. We believe the analysis reported here to be the first systematic attempt to evaluate the potential of savings from EES&L for all countries and for such a large set of products. The goal of the analysis is to provide an assessment that is sufficiently well-quantified and accurate to allow comparison and integration with other strategies under
High energy scattering of Dirac particles on smooth potentials
NASA Astrophysics Data System (ADS)
Han, Nguyen Suan; Dung, Le Anh; Xuan, Nguyen Nhu; Thang, Vu Toan
2016-08-01
The derivation of the Glauber type representation for the high energy scattering amplitude of particles of spin 1/2 is given within the framework of the Dirac equation in the Foldy-Wouthuysen (FW) representation and two-component formalism. The differential cross-sections on the Yukawa and Gaussian potentials are also considered and discussed.
Potential Energy Surface Database of Group II Dimer
National Institute of Standards and Technology Data Gateway
SRD 143 NIST Potential Energy Surface Database of Group II Dimer (Web, free access) This database provides critical atomic and molecular data needed in order to evaluate the feasibility of using laser cooled and trapped Group II atomic species (Mg, Ca, Sr, and Ba) for ultra-precise optical clocks or quantum information processing devices.
Teaching Field Concept and Potential Energy at A-Level.
ERIC Educational Resources Information Center
Poon, C. H.
1986-01-01
Argues for a greater emphasis on the reality of fields in electronics and gravitation instruction. Advocates that the potential energy in a system be regarded as stored in the field rather than in the material bodies of the system. Provides a rationale and examples for this position. (ML)
Unified Technical Concepts. Module 7: Potential and Kinetic Energy.
ERIC Educational Resources Information Center
Technical Education Research Center, Waco, TX.
This concept module on potential and kinetic energy is one of thirteen modules that provide a flexible, laboratory-based physics instructional package designed to meet the specialized needs of students in two-year, postsecondary technical schools. Each of the thirteen concept modules discusses a single physics concept and how it is applied to each…
Technical Potential of Solar Energy to Address Energy Poverty and Avoid GHG Emissions in Africa
Cowlin, S. C.; Heimiller, D.; Bilello, D.; Renne, D.
2008-01-01
This analysis explores the technical potential of photovoltaics (PV) or concentrating solar power (CSP) to address energy poverty in Africa through a geographic information system (GIS) screening of solar resource data developed by the U.S. Department of Energy's National Renewable Energy Laboratory (NREL).
Understanding Potential Climate Variability Impacts on the Offshore Energy Industry
NASA Astrophysics Data System (ADS)
Stear, J.
2014-12-01
Climate variability may have important implications for the offshore energy industry. Scenarios of increased storm activity and changes in sea level could require the retrofit of existing offshore platforms and coastal infrastructure, the decommissioning of facilities for which upgrade or relocation is not economically viable, and the development of new methods and equipment which are removed from or less sensitive to environmental loads. Over the past years the energy industry has been actively involved in collaborative research efforts with government and academia to identify the potential changes in the offshore operating environment, and corresponding risk implications. This presentation will review several of these efforts, and for several of the hypothetical climate variation scenarios, review the potential impacts on and possible mitigations for offshore and coastal energy infrastructure and operations.
Three-dimensional potential energy surface of Ar–CO
Sumiyoshi, Yoshihiro; Endo, Yasuki
2015-01-14
A three-dimensional intermolecular potential energy surface of the Ar–CO complex has been determined by fitting most of the previously reported spectroscopic data, where observed transition frequencies by microwave, millimeter-wave, submillimeter-wave, and infrared spectroscopy were reproduced simultaneously within their experimental accuracies. A free rotor model Hamiltonian considering all the freedom of motions for an atom-diatom system was applied to calculate vibration-rotation energies. A three-dimensional potential energy surface obtained by ab initio calculations at the CCSD(T)-F12b/aug-cc-pV5Z level of theory was parameterized by a model function consisting of 46 parameters. They were used as initial values for the least-squares analysis of the experimental data. A total of 20 parameters were optimized to reproduce all the spectroscopic data.
Heterobarrier for converting hot-phonon energy to electric potential
NASA Astrophysics Data System (ADS)
Shin, Seungha; Melnick, Corey; Kaviany, Massoud
2013-02-01
We show that hot phonons emitted in energy conversion or resistive processes can be converted to electric potential in heterobarrier structures. Using phonon and electron interaction kinetics and self-consistent ensemble Monte Carlo, we find the favorable conditions for unassisted absorption of hot phonons and design graded heterobarriers for their direct conversion into electric energy. Tandem barriers with nearly optical-phonon height allow for substantial potential gain without current loss. We find that 19% of hot phonons can be harvested with an optimized GaAs/AlxGa1-xAs barrier structure over a range of current and electron densities, thus enhancing the overall energy conversion efficiency and reducing waste heat.
Turkey's High Temperature Geothermal Energy Resources and Electricity Production Potential
NASA Astrophysics Data System (ADS)
Bilgin, Ö.
2012-04-01
Turkey is in the first 7 countries in the world in terms of potential and applications. Geothermal energy which is an alternative energy resource has advantages such as low-cost, clean, safe and natural resource. Geothermal energy is defined as hot water and steam which is formed by heat that accumulated in various depths of the Earth's crust; with more than 20oC temperature and which contain more than fused minerals, various salts and gases than normal underground and ground water. It is divided into three groups as low, medium and high temperature. High-temperature fluid is used in electricity generation, low and medium temperature fluids are used in greenhouses, houses, airport runways, animal farms and places such as swimming pools heating. In this study high temperature geothermal fields in Turkey which is suitable for electricity production, properties and electricity production potential was investigated.
Global interior eddy available potential energy diagnosed from Argo floats
NASA Astrophysics Data System (ADS)
Roullet, Guillaume; Capet, Xavier; Maze, Guillaume
2014-03-01
By combining all Argo profiles for the period 2002 to present, a cumulative density function is constructed on a 3-D grid of the global ocean. This function quantifies the statistics of isopycnals: time-averaged density, root-mean square of isopycnal displacement, and eddy available potential energy (EAPE). EAPE is the analogue of the eddy kinetic energy, but for the potential energy reservoir. Because it is essentially tied to the spatial structure and magnitude of mesoscale activity, EAPE is an important quantity that should be useful to evaluate eddy resolving/permitting model turbulence and circulation. Among other striking features are the turbulent behavior of Pacific and southern Atlantic Tsuchiya jets and subsurface EAPE maxima in some parts of the ocean, particularly in the Southern Ocean.
Contrastive studies of potential energy functions of some diatomic molecules
NASA Astrophysics Data System (ADS)
Abdallah, Hassan H.; Abdullah, Hewa Y.
2016-03-01
It was proposed that iron hydride, FeH, would be formed only on grains at the clouds through the reaction of the adsorbed H atoms or H2 molecules with the adsorbed Fe atoms on the grains. The importance of FeH in Astrophysics presents an additional motivation to study its energetic, spectroscopic constants and Potential Energy Curves. The structural optimization for ground state of FeH was calculated by different theoretical methods, namely, Hartree-Fock (HF), the density functional theory (DFT), B3LYP, MP2 method and QCISD(T) methods and compared with available data from the literature. The single ionized forms, cation and anion, were also obtained at the same level of calculations. Charges, dipole moment, geometrical parameters, molecular orbital energies and spectroscopic parameters were calculated and reported. In addition, the molecular ionization potential, electron affinity and dissociation energy were investigated.
N2(+) bound quartet and sextet state potential energy curves
NASA Technical Reports Server (NTRS)
Partridge, H.; Bauschlicher, C. W., Jr.; Stallcop, J. R.
1985-01-01
The N2(+) potential energies have been determined from a complete active space self-consistent field calculation with active 2s and 2p electrons. A (6s 4p 3d 1f) Gaussian basis set was used together with additional higher angular momentum and diffuse functions. The calculated potential energy curves for the states 4Sigma(mu)(+), 4Pi(g), and 6Sigma(g)(+), for which there are no spectroscopic observations, are presented. The corresponding spectroscopic constants have been determined from a polynomial curve fit to the computed energies near the well minima and are shown. The 6Sigma(g)(+) state is found to be significantly bound, with a minimum at 1.72 A.
Novel mixture model for the representation of potential energy surfaces
NASA Astrophysics Data System (ADS)
Pham, Tien Lam; Kino, Hiori; Terakura, Kiyoyuki; Miyake, Takashi; Dam, Hieu Chi
2016-10-01
We demonstrate that knowledge of chemical physics on a materials system can be automatically extracted from first-principles calculations using a data mining technique; this information can then be utilized to construct a simple empirical atomic potential model. By using unsupervised learning of the generative Gaussian mixture model, physically meaningful patterns of atomic local chemical environments can be detected automatically. Based on the obtained information regarding these atomic patterns, we propose a chemical-structure-dependent linear mixture model for estimating the atomic potential energy. Our experiments show that the proposed mixture model significantly improves the accuracy of the prediction of the potential energy surface for complex systems that possess a large diversity in their local structures.
Contribution of elastic tissues to the mechanics and energetics of muscle function during movement.
Roberts, Thomas J
2016-01-01
Muscle force production occurs within an environment of tissues that exhibit spring-like behavior, and this elasticity is a critical determinant of muscle performance during locomotion. Muscle force and power output both depend on the speed of contraction, as described by the isotonic force-velocity curve. By influencing the speed of contractile elements, elastic structures can have a profound effect on muscle force, power and work. In very rapid movements, elastic mechanisms can amplify muscle power by storing the work of muscle contraction slowly and releasing it rapidly. When energy must be dissipated rapidly, such as in landing from a jump, energy stored rapidly in elastic elements can be released more slowly to stretch muscle contractile elements, reducing the power input to muscle and possibly protecting it from damage. Elastic mechanisms identified so far rely primarily on in-series tendons, but many structures within muscles exhibit spring-like properties. Actomyosin cross-bridges, actin and myosin filaments, titin, and the connective tissue scaffolding of the extracellular matrix all have the potential to store and recover elastic energy during muscle contraction. The potential contribution of these elements can be assessed from their stiffness and estimates of the strain they undergo during muscle function. Such calculations provide boundaries for the possible roles these springs might play in locomotion, and may help to direct future studies of the uses of elastic elements in muscle.
Turner, Todd J.; Shade, Paul A; Bernier, Joel V.; Li, Shiu Fai; Schuren, Jay C.; Lind, Jonathan F.; Lienert, Ulrich; Kenesei, Peter; Suter, Robert; Blank, Basil; Almer, Jonathan
2016-01-01
We present both near-field HEDM data that maps out the grain morphology and intragranular crystallographic orientations and far-field HEDM data that provides the grain centroid, grain average crystallographic orientation, and grain average elastic strain tensor for each grain. Finally, we provide a finite element mesh that can be utilized to simulate deformation in the volume of this Ti-7Al specimen.
Carnelli, P. F. F.; Arazi, A.; Cardona, M. A.; Figueira, J. M.; Hojman, D.; Martinez Heimann, D.; Negri, A. E.; Pacheco, A. J.; Abriola, D.; Capurro, O. A.; Fimiani, L.; Grinberg, P.; Marti, G. V.; Fernandez Niello, J. O.
2010-08-04
We have measured elastic excitation functions for the {sup 7}Li+{sup 27}Al system, in an energy range close to its Coulomb barrier (E{sub lab} = 8.4 MeV) in steps of 0.25 MeV. For this purpose, an array of eight surface-barrier detectors was used. To get an insight on the background composition (mainly {alpha} particles), a telescope-detector was used for atomic-number identification. Identical measurements for the {sup 6}Li+{sup 27}Al system are planned for the near future.
U.S. Building-Sector Energy Efficiency Potential
Brown, Rich; Borgeson, Sam; Koomey, Jon; Biermayer, Peter
2008-09-30
This paper presents an estimate of the potential for energy efficiency improvements in the U.S. building sector by 2030. The analysis uses the Energy Information Administration's AEO 2007 Reference Case as a business-as-usual (BAU) scenario, and applies percentage savings estimates by end use drawn from several prior efficiency potential studies. These prior studies include the U.S. Department of Energy's Scenarios for a Clean Energy Future (CEF) study and a recent study of natural gas savings potential in New York state. For a few end uses for which savings estimates are not readily available, the LBNL study team compiled technical data to estimate savings percentages and costs of conserved energy. The analysis shows that for electricity use in buildings, approximately one-third of the BAU consumption can be saved at a cost of conserved energy of 2.7 cents/kWh (all values in 2007 dollars), while for natural gas approximately the same percentage savings is possible at a cost of between 2.5 and 6.9 $/million Btu. This cost-effective level of savings results in national annual energy bill savings in 2030 of nearly $170 billion. To achieve these savings, the cumulative capital investment needed between 2010 and 2030 is about $440 billion, which translates to a 2-1/2 year simple payback period, or savings over the life of the measures that are nearly 3.5 times larger than the investment required (i.e., a benefit-cost ratio of 3.5).
NASA Astrophysics Data System (ADS)
Wang, Yongjia; Guo, Chenchen; Li, Qingfeng; Li, Zhuxia; Su, Jun; Zhang, Hongfei
2016-08-01
We considered three different nucleon-nucleon (NN) elastic differential cross sections: the Cugnon et al. parameterized differential cross section [Nucl. Instrum. Methods Phys. Res., Sect. B 111, 215 (1996), 10.1016/0168-583X(95)01384-9], the differential cross section derived from the collision term of the self-consistent relativistic Boltzmann-Uehling-Uhlenbeck equation proposed by Mao et al. [Z. Phys. A 347, 173 (1994), 10.1007/BF01292373], and the isotropic differential cross section within the newly updated version of the ultrarelativistic quantum molecular dynamics (UrQMD) model. By doing so, we investigated the influence of the differential elastic NN cross section on various observables (e.g., nuclear stopping, both the rapidity and transverse-velocity dependence of the directed and elliptic flows) in Au+Au collisions at beam energies 150, 250, 400, and 800 MeV /nucleon . By comparing calculations with those three differential cross sections, we found that the nuclear stopping power and the directed and elliptic flows are affected to some extent by the differential cross sections, and the impact of differential cross section on those observables becomes more visible as the beam energy increases. The effect on the elliptic flow difference v2n-v2H and ratio v2n/v2H of neutrons versus hydrogen isotopes (Z =1 ), which have been used as sensitive observables for probing nuclear symmetry energy at high densities, is weak.
Elastic total cross-sections in an RSIIp scenario
NASA Astrophysics Data System (ADS)
Arceo, R.; Pedraza, Omar; López, L. A.; Valencia-Palomo, L.; González-Espinosa, E.; Leon-Soto, G.; Kurtz, Stan
2016-10-01
The total elastic nucleon-nucleus cross-section is calculated at energies up to 600 MeV for the elements 12C, 208Pb, 16O, 9Be, 4He, 2H, 238U and 27Al using a finite electromagnetic potential, which is obtained considering a Randall-Sundrum II scenario modified by the inclusion of p compact extra dimensions. The length scale bound is set in the potential to compare with known experimental data.
An exploration of the ozone dimer potential energy surface
Azofra, Luis Miguel; Alkorta, Ibon; Scheiner, Steve
2014-06-28
The (O{sub 3}){sub 2} dimer potential energy surface is thoroughly explored at the ab initio CCSD(T) computational level. Five minima are characterized with binding energies between 0.35 and 2.24 kcal/mol. The most stable may be characterized as slipped parallel, with the two O{sub 3} monomers situated in parallel planes. Partitioning of the interaction energy points to dispersion and exchange as the prime contributors to the stability, with varying contributions from electrostatic energy, which is repulsive in one case. Atoms in Molecules analysis of the wavefunction presents specific O⋯O bonding interactions, whose number is related to the overall stability of each dimer. All internal vibrational frequencies are shifted to the red by dimerization, particularly the antisymmetric stretching mode whose shift is as high as 111 cm{sup −1}. In addition to the five minima, 11 higher-order stationary points are identified.
NASA Astrophysics Data System (ADS)
Signorini, C.; Mazzocco, M.; Molini, P.; Pierroutsakou, D.; Boiano, C.; Manea, C.; Strano, E.; Torresi, D.; Di Meo, P.; Nicoletto, M.; Boiano, A.; Glodariu, T.; Grebosz, J.; Guglielmetti, A.; La Commara, M.; Parascandolo, C.; Parascandolo, L.; Sandoli, M.; Soramel, F.; Stroe, L.; Toniolo, N.; Veronese, F.
2013-03-01
The quasi elastic scattering of a 17O projectile from a 58Ni target has been studied at beam energies ranging from 42.5 to 55.0 MeV in 2.5 MeV steps. The total reaction cross sections were derived from the measured angular distributions by using an optical model fit within the coupled-channel code FRESCO. These cross sections are very similar to those measured for 17F (loosely bound by 0.6 MeV), mirror nucleus of 17O (tightly bound by 4.14 MeV). This outcome points out that, in this energy range, the small binding energy of the 17F valence proton has negligible influence onto the reactivity of such a loosely bound projectile, contrary to simple expectations, and to what observed for other loosely bound nuclei. The reaction dynamics seems to be influenced mainly by the Coulomb interaction which is similar for both mirror projectiles.
Bifurcations on Potential Energy Surfaces of Organic Reactions
Ess, Daniel H.; Wheeler, Steven E.; Iafe, Robert G.; Xu, Lai; Çelebi-Ölçüm, Nihan; Houk, K. N.
2009-01-01
A single transition state may lead to multiple intermediates or products if there is a post-transition state reaction path bifurcation. These bifurcations arise when there are sequential transition states with no intervening energy minimum. For such systems, the shape of the potential energy surface and dynamic effects control selectivity rather than transition state energetics. This minireview covers recent investigations of organic reactions exhibiting reaction pathway bifurcations. Such phenomena are surprisingly general and affect experimental observables such as kinetic isotope effects and product distributions. PMID:18767086
Using peat for energy: Potential environmental restraints. Overview
NASA Astrophysics Data System (ADS)
Reed, R. M.; Voorhees, L. D.; Mulholland, P. J.
Serious consideration is being given to using peat as an energy resource in Minnesota, North Carolina, Florida, and some New England States. Potential environmental constraints for using peat as an energy resource are associated with disruption of important regional wetland ecosystems. Mining peatlands may significantly modify ground and surface water hydrology, degrade water quality in downstream receiving systems, contribute to the deterioration of local air quality, disrupt or eliminate plant and animal populations having specialized requirements and limited distributions, and destroy unique wetland ecosystems representing important scientific and educational resources. Careful selection of peatlands to be developed and application of appropriate mitigation and monitoring programs will be necessary to offset these impacts.
Evaluation of global onshore wind energy potential and generation costs.
Zhou, Yuyu; Luckow, Patrick; Smith, Steven J; Clarke, Leon
2012-07-17
In this study, we develop an updated global estimate of onshore wind energy potential using reanalysis wind speed data, along with updated wind turbine technology performance, land suitability factors, cost assumptions, and explicit consideration of transmission distance in the calculation of transmission costs. We find that wind has the potential to supply a significant portion of the world energy needs, although this potential varies substantially by region and with assumptions such as on what types of land can be used to site wind farms. Total global economic wind potential under central assumptions, that is, intermediate between optimistic and pessimistic, is estimated to be approximately 119.5 petawatt hours per year (13.6 TW) at less than 9 cents/kWh. A sensitivity analysis of eight key parameters is presented. Wind potential is sensitive to a number of input parameters, particularly wind speed (varying by -70% to +450% at less than 9 cents/kWh), land suitability (by -55% to +25%), turbine density (by -60% to +80%), and cost and financing options (by -20% to +200%), many of which have important policy implications. As a result of sensitivities studied here we suggest that further research intended to inform wind supply curve development focus not purely on physical science, such as better resolved wind maps, but also on these less well-defined factors, such as land-suitability, that will also have an impact on the long-term role of wind power.
Evaluation of global onshore wind energy potential and generation costs.
Zhou, Yuyu; Luckow, Patrick; Smith, Steven J; Clarke, Leon
2012-07-17
In this study, we develop an updated global estimate of onshore wind energy potential using reanalysis wind speed data, along with updated wind turbine technology performance, land suitability factors, cost assumptions, and explicit consideration of transmission distance in the calculation of transmission costs. We find that wind has the potential to supply a significant portion of the world energy needs, although this potential varies substantially by region and with assumptions such as on what types of land can be used to site wind farms. Total global economic wind potential under central assumptions, that is, intermediate between optimistic and pessimistic, is estimated to be approximately 119.5 petawatt hours per year (13.6 TW) at less than 9 cents/kWh. A sensitivity analysis of eight key parameters is presented. Wind potential is sensitive to a number of input parameters, particularly wind speed (varying by -70% to +450% at less than 9 cents/kWh), land suitability (by -55% to +25%), turbine density (by -60% to +80%), and cost and financing options (by -20% to +200%), many of which have important policy implications. As a result of sensitivities studied here we suggest that further research intended to inform wind supply curve development focus not purely on physical science, such as better resolved wind maps, but also on these less well-defined factors, such as land-suitability, that will also have an impact on the long-term role of wind power. PMID:22715929
Positron elastic scattering from alkaline earth targets
NASA Astrophysics Data System (ADS)
Poveda, Luis A.; Assafrão, Denise; Mohallem, José R.
2016-07-01
A previously reported model potential approach [Poveda et al., Phys. Rev. A 87, 052702 (2013)] was extended to study low energy positron elastic scattering from beryllium and magnesium. The cross sections were computed for energies ranging from 10-5 eV up to well above the positronium formation threshold. The present results are in good agreement with previous reports, including the prediction of a p-wave resonance in the cross section for magnesium. The emergence of this shape resonance is connected to a trend observed in the evolution of the partial wave cross section in going from Be to Mg target. This trend lead us to speculate that a sharp d-wave resonance should be observed in positron elastic scattering from calcium. The positron-target binding energies are investigated in detail, both using the scattering information and by direct computation of the bound state energies using the model potentials. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2016-70120-y
A global potential energy surface for ArH2
NASA Technical Reports Server (NTRS)
Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.
1992-01-01
We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.
A global potential energy surface for ArH2
NASA Technical Reports Server (NTRS)
Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.
1993-01-01
We describe a simple analytic representation of the ArH2 potential energy surface which well reproduces the results of extensive ab initio electronic structure calculations. The analytic representation smoothly interpolates between the dissociated H2 and strong bonding limits. In the fitting process, emphasis is made on accurately reproducing regions of the potential expected to be important for high temperature (ca. 3000 K) collision processes. Overall, the anisotropy and H2 bond length dependence of the analytic representation well reproduce the input data.
CRC handbook of agricultural energy potential of developing countries
Duke, J.A.
1986-01-01
This book provides background information on the agroenergetic potential of 65 countries and offers summaries of major crops planted, total area planted, yield per hectare, and total production. Total land area is categorized as to agriculture, forest, and woodland, and is discussed with demographic statistics for each country. The potential for agricultural by-products and biomass to contribute to energy availability is explored, with reference to each major crop. Vegetation and/or economic activity, or soil maps are presented for most countries, as are climatic data, with crop yields and residues which are compared with production elsewhere.
The Potential For Energy Efficiency In The State of Iowa
Hadley, SW
2001-12-05
The purpose of this study was to do an initial estimate of the potential for energy savings in the state of Iowa. Several methods for determining savings were examined, including existing programs, surveys, savings calculators, and economic simulation. Each method has advantages and disadvantages, trading off between detail of information, accuracy of results, and scope. This paper concentrated on using economic simulation (the NEMS model (EIA 2000a)) to determine market potential for energy savings for the residential and commercial sectors. The results of surveys were used to calculate the economic potential for savings in the industrial sector. The NEMS model is used by the Energy Information Administration to calculate twenty-year projections of energy use for every region of the country. The results of the Annual Energy Outlook 2000 were used as the Base case (EIA 1999a). Two alternative cases were created to simulate energy savings policies. Voluntary, market-related programs were simulated by lowering the effective discount rates that end-users use when making decisions on equipment purchases. Standards programs in the residential sector were simulated by eliminating the availability of low efficiency equipment in future years. The parameters for these programs were based on the Moderate scenario from the DOE Clean Energy Futures study (Interlaboratory Working Group 2000), which assumed increased concern by society on energy efficiency but not to the point of fiscal policies such as taxes or direct subsidies. The study only considered a subset of the various programs, policies, and technologies that could reduce energy use. The major end-uses in the residential sector affected by the policies were space cooling (20% savings by 2020) and water heating (14% savings by 2020.) Figure S-1 shows the space cooling savings when voluntary programs and minimum efficiency standards were implemented. Refrigerators, freezers, and clothes dryers saw slight improvements
The mechanics of elastic loading and recoil in anuran jumping.
Astley, Henry C; Roberts, Thomas J
2014-12-15
Many animals use catapult mechanisms to produce extremely rapid movements for escape or prey capture, resulting in power outputs far beyond the limits of muscle. In these catapults, muscle contraction loads elastic structures, which then recoil to release the stored energy extremely rapidly. Many arthropods employ anatomical 'catch mechanisms' to lock the joint in place during the loading period, which can then be released to allow joint motion via elastic recoil. Jumping vertebrates lack a clear anatomical catch, yet face the same requirement to load the elastic structure prior to movement. There are several potential mechanisms to allow loading of vertebrate elastic structures, including the gravitational load of the body, a variable mechanical advantage, and moments generated by the musculature of proximal joints. To test these hypothesized mechanisms, we collected simultaneous 3D kinematics via X-ray Reconstruction of Moving Morphology (XROMM) and single-foot forces during the jumps of three Rana pipiens. We calculated joint mechanical advantage, moment and power using inverse dynamics at the ankle, knee, hip and ilio-sacral joints. We found that the increasing proximal joint moments early in the jump allowed for high ankle muscle forces and elastic pre-loading, and the subsequent reduction in these moments allowed the ankle to extend using elastic recoil. Mechanical advantage also changed throughout the jump, with the muscle contracting against a poor mechanical advantage early in the jump during loading and a higher mechanical advantage late in the jump during recoil. These 'dynamic catch mechanisms' serve to resist joint motion during elastic loading, then allow it during elastic recoil, functioning as a catch mechanism based on the balance and orientation of forces throughout the limb rather than an anatomical catch. PMID:25520385
The mechanics of elastic loading and recoil in anuran jumping.
Astley, Henry C; Roberts, Thomas J
2014-12-15
Many animals use catapult mechanisms to produce extremely rapid movements for escape or prey capture, resulting in power outputs far beyond the limits of muscle. In these catapults, muscle contraction loads elastic structures, which then recoil to release the stored energy extremely rapidly. Many arthropods employ anatomical 'catch mechanisms' to lock the joint in place during the loading period, which can then be released to allow joint motion via elastic recoil. Jumping vertebrates lack a clear anatomical catch, yet face the same requirement to load the elastic structure prior to movement. There are several potential mechanisms to allow loading of vertebrate elastic structures, including the gravitational load of the body, a variable mechanical advantage, and moments generated by the musculature of proximal joints. To test these hypothesized mechanisms, we collected simultaneous 3D kinematics via X-ray Reconstruction of Moving Morphology (XROMM) and single-foot forces during the jumps of three Rana pipiens. We calculated joint mechanical advantage, moment and power using inverse dynamics at the ankle, knee, hip and ilio-sacral joints. We found that the increasing proximal joint moments early in the jump allowed for high ankle muscle forces and elastic pre-loading, and the subsequent reduction in these moments allowed the ankle to extend using elastic recoil. Mechanical advantage also changed throughout the jump, with the muscle contracting against a poor mechanical advantage early in the jump during loading and a higher mechanical advantage late in the jump during recoil. These 'dynamic catch mechanisms' serve to resist joint motion during elastic loading, then allow it during elastic recoil, functioning as a catch mechanism based on the balance and orientation of forces throughout the limb rather than an anatomical catch.
Accurate global potential energy surface for the H + OH+ collision
NASA Astrophysics Data System (ADS)
Gannouni, M. A.; Jaidane, N. E.; Halvick, P.; Stoecklin, T.; Hochlaf, M.
2014-05-01
We mapped the global three-dimensional potential energy surface (3D-PES) of the water cation at the MRCI/aug-cc-pV5Z including the basis set superposition (BSSE) correction. This PES covers the molecular region and the long ranges close to the H + OH+(X3Σ-), the O + H2+(X2Σg+), and the hydrogen exchange channels. The quality of the PES is checked after comparison to previous experimental and theoretical results of the spectroscopic constants of H2O+(tilde X2B1) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O+(tilde X2B1). Our data nicely approach those measured and computed previously. The long range parts reproduce quite well the diatomic potentials. In whole, a good agreement is found, which validates our 3D-PES.
Computed rotational rainbows from realistic potential energy surfaces
Gianturco, F.A.; Palma, A.
1985-08-01
The quantal IOS approximation in here employed to study interference structures in the rotationally inelastic, state-to-state differential cross sections for polar diatomic targets (LiH, FH, and CO) interacting with He atoms. Quite realistic expressions are used to describe the relevant potential energy surfaces (PES) which were taken from previous works that tested them against accurate experimental findings for total and partial differential cross sections. Specific features like short-range anisotropy and well depth, long-range attractive regions and overall range of action for each potential employed are analyzed and discussed in relation to their influence on rotational rainbows appearance and on the possible observation of cross section extrema in rotational energy distributions.
The potential impact of hydrogen energy use on the atmosphere
NASA Astrophysics Data System (ADS)
van Ruijven, B. J.; Lamarque, J. F.; van Vuuren, D. P.; Kram, T.; Eerens, H.
2009-04-01
Energy models show very different trajectories for future energy systems (partly as function of future climate policy). One possible option is a transition towards a hydrogen-based energy system. The potential impact of such hydrogen economy on atmospheric emissions is highly uncertain. On the one hand, application of hydrogen in clean fuel cells reduces emissions of local air pollutants, like SOx and NOx. On the other hand, emissions of hydrogen from system leakages are expected to change the atmospheric concentrations and behaviour (see also Price et al., 2007; Sanderson et al., 2003; Schultz et al., 2003; Tromp et al., 2003). The uncertainty arises from several sources: the expected use of hydrogen, the intensity of leakages and emissions, and the atmospheric chemical behaviour of hydrogen. Existing studies to the potential impacts of a hydrogen economy on the atmosphere mostly use hydrogen emission scenarios that are based on simple assumptions. This research combines two different modelling efforts to explore the range of impacts of hydrogen on atmospheric chemistry. First, the potential role of hydrogen in the global energy system and the related emissions of hydrogen and other air pollutants are derived from the global energy system simulation model TIMER (van Vuuren, 2007). A set of dedicated scenarios on hydrogen technology development explores the most pessimistic and optimistic cases for hydrogen deployment (van Ruijven et al., 2008; van Ruijven et al., 2007). These scenarios are combined with different assumptions on hydrogen emission factors. Second, the emissions from the TIMER model are linked to the NCAR atmospheric model (Lamarque et al., 2005; Lamarque et al., 2008), in order to determine the impacts on atmospheric chemistry. By combining an energy system model and an atmospheric model, we are able to consistently explore the boundaries of both hydrogen use, emissions and impacts on atmospheric chemistry. References: Lamarque, J.-F., Kiehl, J. T
Assessment of Tidal Stream Energy Potential for the United States
NASA Astrophysics Data System (ADS)
Haas, K. A.; Defne, Z.; Jiang, L.; Fritz, H. M.
2010-12-01
Tidal streams are high velocity sea currents created by periodic horizontal movement of the tides, often magnified by local topographical features such as headlands, inlets to inland lagoons, and straits. Tidal stream energy extraction is derived from the kinetic energy of the moving flow; analogous to the way a wind turbine operates in air, and as such differs from tidal barrages, which relies on providing a head of water for energy extraction. With the constantly increasing effort in promoting alternative energy, tidal streams have become promising energy sources due to their continuous, predictable and concentrated characteristics. However, the present lack of a full spatial-temporal assessment of tidal currents for the U.S. coastline down to the scale of individual devices is a barrier to the comprehensive development of tidal current energy technology. A methodology for creating a national database of tidal stream energy potential, as well as a GIS tool usable by industry in order to accelerate the market for tidal energy conversion technology has been developed. The tidal flows are simulated using the Regional Ocean Modeling System (ROMS). The model is calibrated and validated using observations and tidal predictions. The calibration includes adjustments to model parameters such as bottom friction coefficient, changed land/water masks, or increased grid resolutions. A systematic validation process has been developed after defining various parameters to quantify the validation results. In order to determine the total tidal stream power resource, a common method frequently proposed is to estimate it as a fraction of the total kinetic energy flux passing through a vertical section; however, this now has been shown to generally underestimate the total available resource. The total tidal energy flux includes not just the kinetic energy but also the energy flux due to the work done by the pressure force associated with the tidal motion on the water column as well
Ernst, Stefan; Düser, Monika G; Zarrabi, Nawid; Börsch, Michael
2012-01-01
Catalytic activities of enzymes are associated with elastic conformational changes of the protein backbone. Förster-type resonance energy transfer, commonly referred to as FRET, is required in order to observe the dynamics of relative movements within the protein. Förster-type resonance energy transfer between two specifically attached fluorophores provides a ruler with subnanometer resolution between 3 and 8 nm, submillisecond time resolution for time trajectories of conformational changes, and single-molecule sensitivity to overcome the need for synchronization of various conformations. F(O)F(1)-ATP synthase is a rotary molecular machine which catalyzes the formation of adenosine triphosphate (ATP). The Escherichia coli enzyme comprises a proton driven 10 stepped rotary F(O) motor connected to a 3-stepped F(1) motor, where ATP is synthesized. This mismatch of step sizes will result in elastic deformations within the rotor parts. We present a new single-molecule FRET approach to observe both rotary motors simultaneously in a single F(O)F(1)-ATP synthase at work. We labeled this enzyme with three fluorophores, specifically at the stator part and at the two rotors. Duty cycle-optimized with alternating laser excitation, referred to as DCO-ALEX, allowed to control enzyme activity and to unravel associated transient twisting within the rotors of a single enzyme during ATP hydrolysis and ATP synthesis. Monte Carlo simulations revealed that the rotor twisting is larger than 36 deg.
Efstathiou, C.; Boyce, D.E.; Park, J.-S.; Lienert, U.; Dawson, P.R.; Miller, M.P.
2010-11-30
This paper presents a method - based on high-energy synchrotron X-ray diffraction data and a crystal-based finite element simulation formulation - for understanding grain scale deformation behavior within a polycrystalline aggregate. We illustrate this method by using it to determine the single-crystal elastic moduli of {beta}21s, a body-centered cubic titanium alloy. We employed a polycrystalline sample. Using in situ loading and high-energy X-rays at the Advanced Photon Source beamline 1-ID-C, we measured components of the lattice strain tensor from four individual grains embedded within a polycrystalline specimen. We implemented an optimization routine that minimized the difference between the experiment and simulation lattice strains. Sensitivity coefficients needed in the optimization routine are generated numerically using the finite element model. The elastic moduli that we computed for the {beta}21s are C{sub 11} = 110 GPa, C{sub 12} = 74 GPa and C{sub 44} = 89 GPa. The resulting Zener anisotropic ratio is A = 5.
Electronic structure, molecular bonding and potential energy surfaces
Ruedenberg, K.
1993-12-01
By virtue of the universal validity of the generalized Born-Oppenheimer separation, potential energy surfaces (PES`) represent the central conceptual as well as quantitative entities of chemical physics and provide the basis for the understanding of most physicochemical phenomena in many diverse fields. The research in this group deals with the elucidation of general properties of PES` as well as with the quantitative determination of PES` for concrete systems, in particular pertaining to reactions involving carbon, oxygen, nitrogen and hydrogen molecules.
Theoretical characterization of the potential energy surface for NH + NO
NASA Technical Reports Server (NTRS)
Walch, Stephen P.
1993-01-01
The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.
MCSCF potential energy surface for photodissociation of formaldehyde
NASA Technical Reports Server (NTRS)
Jaffe, R. L.; Morokuma, K.
1976-01-01
The ground state potential energy surface for the dissociation of formaldehyde (H2CO to H2 and CO) is calculated with the ab initio MCSCF method with an extended (4-31G) basis set. The location, barrier height, and force constants of the transition state are determined, and the normal coordinate analysis is carried out. The calculated barrier height is 4.5 eV. Based on the calculated quantities, the detailed mechanism of the photochemical dissociation is discussed.
Data Network Equipment Energy Use and Savings Potential in Buildings
Lanzisera, Steven; Nordman, Bruce; Brown, Richard E.
2010-06-09
Network connectivity has become nearly ubiquitous, and the energy use of the equipment required for this connectivity is growing. Network equipment consists of devices that primarily switch and route Internet Protocol (IP) packets from a source to a destination, and this category specifically excludes edge devices like PCs, servers and other sources and sinks of IP traffic. This paper presents the results of a study of network equipment energy use and includes case studies of networks in a campus, a medium commercial building, and a typical home. The total energy use of network equipment is the product of the stock of equipment in use, the power of each device, and their usage patterns. This information was gathered from market research reports, broadband market penetration studies, field metering, and interviews with network administrators and service providers. We estimate that network equipment in the USA used 18 TWh, or about 1percent of building electricity, in 2008 and that consumption is expected to grow at roughly 6percent per year to 23 TWh in 2012; world usage in 2008 was 51 TWh. This study shows that office building network switches and residential equipment are the two largest categories of energy use consuming 40percent and 30percent of the total respectively. We estimate potential energy savings for different scenarios using forecasts of equipment stock and energy use, and savings estimates range from 20percent to 50percent based on full market penetration of efficient technologies.
Mashreq Arab interconnected power system potential for economic energy trading
Al-Shehri, A.M.; El-Amin, I.M.; Opoku, G.; Al-Baiyat, S.A.; Zedan, F.M.
1994-12-01
The Mashreq Arab countries covered in this study are Bahrain, Egypt, Jordan, Lebanon, Oman, Qatar, Saudi Arabia, Syria, the United Arab Emirates, and Yemen. A feasibility study for the interconnection of the electrical networks of the Mashreq Arab countries, sponsored by the Arab Fund, was completed in June 1992. Each country is served by one utility except Saudi Arabia, which is served by four major utilities and some smaller utilities serving remote towns and small load centers. The major utilities are the Saudi consolidated electric Company in the Eastern Province (SCECO East), SCECO Center, SCECO West, and SCECO South. These are the ones considered in this study. The Mashreq Arab region has a considerable mix of energy resources. Egypt and Syria have some limited amounts of hydropower resources, and the Arabian Gulf region is abundant in fossil fuel reserves. Owing to the differences in energy production costs, a potential exists for substantial energy trading between electric utilities in the region. The major objective of this project is to study the feasibility of electric energy trading between the Mashreq Arab countries. The basis, assumptions, and methodologies on which this energy trading study is based relate to the results and conclusions arising out of the previous study, power plant characteristics and costs, assumptions on economic parameters, rules for economy energy exchange, etc. This paper presents the basis, methodology, and major findings of the study.
Electromagnetic potentials basis for energy density and power flux
NASA Astrophysics Data System (ADS)
Puthoff, H. E.
2016-09-01
In rounding out the education of students in advanced courses in applied electromagnetics it is incumbent on us as mentors to raise issues that encourage appreciation of certain subtle aspects that are often overlooked during first exposure to the field. One of these has to do with the interplay between fields and potentials, with the latter often seen as just a convenient mathematical artifice useful in solving Maxwell’s equations. Nonetheless, to those practiced in application it is well understood that various alternatives in the use of fields and potentials are available within electromagnetic (EM) theory for the definitions of energy density, momentum transfer, EM stress-energy tensor, and so forth. Although the various options are all compatible with the basic equations of electrodynamics (e.g., Maxwell’s equations, Lorentz force law, gauge invariance), nonetheless certain alternative formulations lend themselves to being seen as preferable to others with regard to the transparency of their application to physical problems of interest. Here we argue for the transparency of an energy density/power flux option based on the EM potentials alone.
Electromagnetic potentials basis for energy density and power flux
NASA Astrophysics Data System (ADS)
Puthoff, H. E.
2016-09-01
In rounding out the education of students in advanced courses in applied electromagnetics it is incumbent on us as mentors to raise issues that encourage appreciation of certain subtle aspects that are often overlooked during first exposure to the field. One of these has to do with the interplay between fields and potentials, with the latter often seen as just a convenient mathematical artifice useful in solving Maxwell’s equations. Nonetheless, to those practiced in application it is well understood that various alternatives in the use of fields and potentials are available within electromagnetic (EM) theory for the definitions of energy density, momentum transfer, EM stress–energy tensor, and so forth. Although the various options are all compatible with the basic equations of electrodynamics (e.g., Maxwell’s equations, Lorentz force law, gauge invariance), nonetheless certain alternative formulations lend themselves to being seen as preferable to others with regard to the transparency of their application to physical problems of interest. Here we argue for the transparency of an energy density/power flux option based on the EM potentials alone.
Elastic Stability of Concentric Tube Robots Subject to External Loads.
Ha, Junhyoung; Park, Frank C; Dupont, Pierre E
2016-06-01
Concentric tube robots, which are comprised of precurved elastic tubes that are concentrically arranged, are being developed for many medical interventions. The shape of the robot is determined by the rotation and translation of the tubes relative to each other, and also by any external forces applied by the environment. As the tubes rotate and translate relative to each other, elastic potential energy caused by tube bending and twisting can accumulate; if a configuration is not locally elastically stable, then a dangerous snapping motion may occur as energy is suddenly released. External loads on the robot also influence elastic stability. In this paper, we provide a second-order sufficient condition, and also a separate necessary condition, for elastic stability. Using methods of optimal control theory, we show that these conditions apply to general concentric tube robot designs subject to arbitrary conservative external loads. They can be used to assess the stability of candidate robot configurations. Our results are validated via comparison with other known stability criteria, and their utility is demonstrated by an application to stable path planning.
The Potential of Renewable Energy Sources in Latvia
NASA Astrophysics Data System (ADS)
Sakipova, S.; Jakovics, A.; Gendelis, S.
2016-02-01
The article discusses some aspects of the use of renewable energy sources in the climatic conditions prevailing in most of the territory of Latvia, with relatively low wind speeds and a small number of sunny days a year. The paper gives a brief description of the measurement equipment and technology to determine the parameters of the outer air; the results of the measurements are also analysed. On the basis of the data obtained during the last two years at the meteorological station at the Botanical Garden of the University of Latvia, the energy potential of solar radiation and wind was estimated. The values of the possible and the actual amount of produced energy were determined.
Potential energy surface of triplet N2O2
NASA Astrophysics Data System (ADS)
Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G.
2016-01-01
We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N2, O2, and nitric oxide (NO), the interaction of a triatomic molecule (N2O and NO2) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances.
Potential energy surface of triplet N2O2.
Varga, Zoltan; Meana-Pañeda, Rubén; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G
2016-01-14
We present a global ground-state triplet potential energy surface for the N2O2 system that is suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation. The surface is based on multi-state complete-active-space second-order perturbation theory/minimally augmented correlation-consistent polarized valence triple-zeta electronic structure calculations plus dynamically scaled external correlation. In the multireference calculations, the active space has 14 electrons in 12 orbitals. The calculations cover nine arrangements corresponding to dissociative diatom-diatom collisions of N2, O2, and nitric oxide (NO), the interaction of a triatomic molecule (N2O and NO2) with the fourth atom, and the interaction of a diatomic molecule with a single atom (i.e., the triatomic subsystems). The global ground-state potential energy surface was obtained by fitting the many-body interaction to 54 889 electronic structure data points with a fitting function that is a permutationally invariant polynomial in terms of bond-order functions of the six interatomic distances.
Spectroscopic constants and potential energy curves of yttrium carbide (YC).
Suo, Bingbing; Balasubramanian, Krishnan
2007-06-14
The potential energy curves of the low-lying electronic states of yttrium carbide (YC) and its cation are calculated at the complete active space self-consistent field and the multireference single and double excitation configuration interaction (MRSDCI) levels of theory. Fifteen low-lying electronic states of YC with different spin and spatial symmetries were identified. The X (4)Sigma- state prevails as the ground state of YC, and a low-lying excited A (4)Pi state is found to be 1661 cm(-1) higher at the MRSDCI level. The computations of the authors support the assignment of the observed spectra to a B (4)Delta(Omega=72)<--A (4)Pi(Omega=52) transition with a reinterpretation that the A (4)Pi state is appreciably populated under the experimental conditions as it is less than 2000 cm(-1) of the X (4)Sigma- ground state, and the previously suggested (4)Pi ground state is reassigned to the first low-lying excited state of YC. The potential energy curves of YC+ confirm a previous prediction by Seivers et al. [J. Chem. Phys. 105, 6322 (1996)] that the ground state of YC+ is formed through a second pathway at higher energies. The calculated ionization energy of YC is 6.00 eV, while the adiabatic electron affinity is 0.95 eV at the MRSDCI level. The computed ionization energy of YC and dissociation energy of YC+ confirm the revised experimental estimates provided by Seivers et al. although direct experimental measurements yielded results with greater errors due to uncertainty in collisional cross sections for YC+ formation.
Characterization of the potential energy landscape of an antiplasticized polymer
NASA Astrophysics Data System (ADS)
Riggleman, Robert A.; Douglas, Jack F.; de Pablo, Juan J.
2007-07-01
The nature of the individual transitions on the potential energy landscape (PEL) associated with particle motion are directly examined for model fragile glass-forming polymer melts, and the results are compared to those of an antiplasticized polymer system. In previous work, we established that the addition of antiplasticizer reduces the fragility of glass formation so that the antiplasticized material is a stronger glass former. In the present work, we find that the antiplasticizing molecules reduce the energy barriers for relaxation compared to the pure polymer, implying that the antiplasticized system has smaller barriers to overcome in order to explore its configuration space. We examine the cooperativity of segmental motion in these bulk fluids and find that more extensive stringlike collective motion enables the system to overcome larger potential energy barriers, in qualitative agreement with both the Stillinger-Weber and Adam-Gibbs views of glass formation. Notably, the stringlike collective motion identified by our PEL analysis corresponds to incremental displacements that occur within larger-scale stringlike particle displacement processes associated with PEL metabasin transitions that mediate structural relaxation. These “substrings” nonetheless seem to exhibit changes in relative size with antiplasticization similar to those observed in “superstrings” that arise at elevated temperatures. We also study the effects of confinement on the energy barriers in each system. Film confinement makes the energy barriers substantially smaller in the pure polymer, while it has little effect on the energy barriers in the antiplasticized system. This observation is qualitatively consistent with our previous studies of stringlike motion in these fluids at higher temperatures and with recent experimental measurements by Torkelson and co-workers.
Spectroscopic constants and potential energy curves of yttrium carbide (YC)
NASA Astrophysics Data System (ADS)
Suo, Bingbing; Balasubramanian, Krishnan
2007-06-01
The potential energy curves of the low-lying electronic states of yttrium carbide (YC) and its cation are calculated at the complete active space self-consistent field and the multireference single and double excitation configuration interaction (MRSDCI) levels of theory. Fifteen low-lying electronic states of YC with different spin and spatial symmetries were identified. The XΣ-4 state prevails as the ground state of YC, and a low-lying excited AΠ4 state is found to be 1661cm-1 higher at the MRSDCI level. The computations of the authors support the assignment of the observed spectra to a BΔ4(Ω =7/2)←AΠ4(Ω=5/2) transition with a reinterpretation that the AΠ4 state is appreciably populated under the experimental conditions as it is less than 2000cm-1 of the XΣ-4 ground state, and the previously suggested Π4 ground state is reassigned to the first low-lying excited state of YC. The potential energy curves of YC + confirm a previous prediction by Seivers et al. [J. Chem. Phys. 105, 6322 (1996)] that the ground state of YC+ is formed through a second pathway at higher energies. The calculated ionization energy of YC is 6.00eV, while the adiabatic electron affinity is 0.95eV at the MRSDCI level. The computed ionization energy of YC and dissociation energy of YC+ confirm the revised experimental estimates provided by Seivers et al. although direct experimental measurements yielded results with greater errors due to uncertainty in collisional cross sections for YC+ formation.
Nuclear momentum distribution and potential energy surface in hexagonal ice
NASA Astrophysics Data System (ADS)
Lin, Lin; Morrone, Joseph; Car, Roberto; Parrinello, Michele
2011-03-01
The proton momentum distribution in ice Ih has been recently measured by deep inelastic neutron scattering and calculated from open path integral Car-Parrinello simulation. Here we report a detailed investigation of the relation between momentum distribution and potential energy surface based on both experiment and simulation results. The potential experienced by the proton is largely harmonic and characterized by 3 principal frequencies, which can be associated to weighted averages of phonon frequencies via lattice dynamics calculations. This approach also allows us to examine the importance of quantum effects on the dynamics of the oxygen nuclei close to the melting temperature. Finally we quantify the anharmonicity that is present in the potential acting on the protons. This work is supported by NSF and by DOE.
Energy aspects and potential energy savings of the new DASI process for milk sterilization
Frey, B.C.; Stewart, L.E.; Chandarana, D.; Wolfson, R.P.
1981-01-01
An experimental study was conducted to determine the difference in total processing energy required by the DASI ultra-high temperature (UHT) system and a conventional high temperature short time (HTST) fluid milk system. Data available in the literature were used to develop an energy use profile for the current US fluid milk system from processor to consumer. The energy data measured and the profile developed were used to estimate the potential energy savings resulting from the introduction of sterile milk in the US fluid milk market. Savings of energy resulting from the introduction of sterile milk were estimated to be 12 million barrels of oil annually.
Energy Conservation Simplified
ERIC Educational Resources Information Center
Hecht, Eugene
2008-01-01
The standard formulation of energy conservation involves the subsidiary ideas of kinetic energy ("KE"), work ("W"), thermal energy, internal energy, and a half-dozen different kinds of potential energy ("PE"): elastic, chemical, nuclear, gravitational, and so forth. These quantities came to be recognized during the centuries over which the…
NASA Astrophysics Data System (ADS)
Ge, Jianlong; Fan, Gang; Si, Yang; He, Jianxin; Kim, Hak-Yong; Ding, Bin; Al-Deyab, Salem S.; El-Newehy, Mohamed; Yu, Jianyong
2016-01-01
Flexible membranes created from porous carbon nanofibers (CNFs) hold great promise in the next generation wearable energy storage devices, but challenges still remain due to the poor mechanical properties of porous carbon nanofibers. Here, we report a facile strategy to fabricate elastic and hierarchical porous CNF membranes with NiFe2O4 nanocrystals embedded via multicomponent electrospinning and nano-doping methods. Benefiting from the scattering effect of NiFe2O4 nanocrystals and graphitized carbon layers for the condensed stress, the resultant CNF membranes exhibit an enhanced elasticity with a bending radius <12 μm, rapid recovery from the deformations, and a superior softness. Quantitative pore size distribution and fractal analysis reveal that the CNFs possessed tunable porous structures with a high surface area of 493 m2 g-1 and a pore volume of 0.31 cm3 g-1. Benefiting from the robust mechanical stability, hierarchical porous structures and good electrochemical properties, the NiFe2O4 doped CNF membranes demonstrate a high electrical capacitance of 343 F g-1, and good reversibility with a cycling efficiency of 97.4% even after 10 000 cycles. The successful synthesis of elastic porous CNF membranes also provided a versatile platform for the design and development of functional CNF based materials for various applications.Flexible membranes created from porous carbon nanofibers (CNFs) hold great promise in the next generation wearable energy storage devices, but challenges still remain due to the poor mechanical properties of porous carbon nanofibers. Here, we report a facile strategy to fabricate elastic and hierarchical porous CNF membranes with NiFe2O4 nanocrystals embedded via multicomponent electrospinning and nano-doping methods. Benefiting from the scattering effect of NiFe2O4 nanocrystals and graphitized carbon layers for the condensed stress, the resultant CNF membranes exhibit an enhanced elasticity with a bending radius <12 μm, rapid recovery
Anderson, Daniel M; Benson, James D; Kearsley, Anthony J
2014-12-01
Mathematical modeling plays an enormously important role in understanding the behavior of cells, tissues, and organs undergoing cryopreservation. Uses of these models range from explanation of phenomena, exploration of potential theories of damage or success, development of equipment, and refinement of optimal cryopreservation/cryoablation strategies. Over the last half century there has been a considerable amount of work in bio-heat and mass-transport, and these models and theories have been readily and repeatedly applied to cryobiology with much success. However, there are significant gaps between experimental and theoretical results that suggest missing links in models. One source for these potential gaps is that cryobiology is at the intersection of several very challenging aspects of transport theory: it couples multi-component, moving boundary, multiphase solutions that interact through a semipermeable elastic membrane with multicomponent solutions in a second time-varying domain, during a two-hundred Kelvin temperature change with multi-molar concentration gradients and multi-atmosphere pressure changes. In order to better identify potential sources of error, and to point to future directions in modeling and experimental research, we present a three part series to build from first principles a theory of coupled heat and mass transport in cryobiological systems accounting for all of these effects. The hope of this series is that by presenting and justifying all steps, conclusions may be made about the importance of key assumptions, perhaps pointing to areas of future research or model development, but importantly, lending weight to standard simplification arguments that are often made in heat and mass transport. In this first part, we review concentration variable relationships, their impact on choices for Gibbs energy models, and their impact on chemical potentials. PMID:25240602
Anderson, Daniel M; Benson, James D; Kearsley, Anthony J
2014-12-01
Mathematical modeling plays an enormously important role in understanding the behavior of cells, tissues, and organs undergoing cryopreservation. Uses of these models range from explanation of phenomena, exploration of potential theories of damage or success, development of equipment, and refinement of optimal cryopreservation/cryoablation strategies. Over the last half century there has been a considerable amount of work in bio-heat and mass-transport, and these models and theories have been readily and repeatedly applied to cryobiology with much success. However, there are significant gaps between experimental and theoretical results that suggest missing links in models. One source for these potential gaps is that cryobiology is at the intersection of several very challenging aspects of transport theory: it couples multi-component, moving boundary, multiphase solutions that interact through a semipermeable elastic membrane with multicomponent solutions in a second time-varying domain, during a two-hundred Kelvin temperature change with multi-molar concentration gradients and multi-atmosphere pressure changes. In order to better identify potential sources of error, and to point to future directions in modeling and experimental research, we present a three part series to build from first principles a theory of coupled heat and mass transport in cryobiological systems accounting for all of these effects. The hope of this series is that by presenting and justifying all steps, conclusions may be made about the importance of key assumptions, perhaps pointing to areas of future research or model development, but importantly, lending weight to standard simplification arguments that are often made in heat and mass transport. In this first part, we review concentration variable relationships, their impact on choices for Gibbs energy models, and their impact on chemical potentials.
GIS Assessment of Wind Energy Potential in California and Florida
NASA Astrophysics Data System (ADS)
Snow, R. K.; Snow, M. M.
2008-05-01
Energy efficiency coupled with renewable energy technologies can provide most of the U.S. carbon emissions reductions needed to contain atmospheric carbon concentrations at 450-500 parts per million, considered by many to be a tipping point in mitigating climate change. Among the leaders in the alternative energy sector is wind power, which is now one of the largest sources of new power generation in the U.S. creating jobs and revenue for rural communities while powering our economy with an emissions-free source of energy. In 2006, wind turbines capable of generating more than 2,400 megawatts of electricity were installed in the U.S. and by 2007 this number had risen to 3,000 megawatts. The U.S. generated 31 billion kilowatt-hours of wind power in 2007, which is enough electricity to power the equivalent of nearly 3 million average homes. It is estimated that generating the same amount of electricity would require burning 16 million tons of coal or 50 million barrels of oil. This study examines the wind power potential of sites near populated areas in Florida and California to determine the practicability of installing wind turbines at these locations. A GIS was developed in order to conduct a spatial analysis of these sites based on mean annual wind speed measured in meters per second and wind power density ratings measured in watts per square meter. The analysis indicates that coastal areas of Cocoa Beach, Key West, Hollywood, and West Palm Beach, respectively, possess the greatest potential for wind energy in Florida with mean annual wind speeds of 4.9 m/s and average wind power density ratings of 171 w/m2 peaking at Cocoa Beach followed by wind speeds of 4.64 m/s and wind power ratings of 115 w/m2 at Key West. California wind energy potential is even greater than that of Florida with Fairfield exhibiting mean annual wind speeds of 5.9 m/s and average wind power density ratings of 327 w/m2 followed by the Mojave and Palmdale areas with mean annual wind speeds of
Thunderstorm Electric Potential Profiles: Electrical Evolution and Lightning Energy
NASA Astrophysics Data System (ADS)
Stolzenburg, M.; Marshall, T. C.
2005-05-01
From a balloon sounding of electric field through a thunderstorm, one can calculate the vertical profile of potential, V, within the storm. In this presentation we investigate thunderstorm electrical evolution by examining V profiles through various stages of a storm's life. We present data from New Mexico mountain thunderstorms in which we made a series of 4 to 6 balloon soundings. Several of the successive V profiles in the same storm are quite similar, in spite of the numerous lightning flashes that occurred during the balloon flights. These similarities suggest that the V profiles are reasonable estimates of the in-cloud potential. The similar profiles occur during the mature phase of the storm, and mature phase profiles are even similar from one storm to another. This is true despite different lightning flashing rates and, presumably, different charge generation rates in the different storms. Another result of this work is that potential profiles during the early and late stages of the storm do not resemble those from the mature stage. Recently, Coleman et al. [2003] showed that intra-cloud (IC) flashes connect potential extrema of opposite polarity and that normal (negative) cloud-to-ground (CG) flashes connect a potential minimum to ground. Thus we can use the V profiles to estimate the potential difference spanned by lightning flashes during the evolution of the storm and, with this, estimate the lightning energy. Typical potential differences spanned by IC and CG flashes will be presented from four storms. Reference: Coleman, L.M., T.C. Marshall, M. Stolzenburg, T. Hamlin, P.R. Krehbiel, W. Rison, and R.J. Thomas, Effects of charge and electrostatic potential on lightning propagation, J. Geophys. Res., 108, doi:10.1029/2002JD002718, 2003.
Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface
NASA Technical Reports Server (NTRS)
Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)
1997-01-01
Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.
Gravitational potential energy of the earth - A spherical harmonic approach
NASA Technical Reports Server (NTRS)
Rubincam, D. P.
1979-01-01
A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic expansion agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the crust and mantle of -2.77 x 10 to the 29th ergs, an order of magnitude below McKenzie's (1966) estimate. McKenzie's result stems from mathematical error. Our figure is almost identical with Kaula's (1963) estimate of the minimum shear strain energy in the mantle, a not unexpected result on the basis of the virial theorem. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the 20th P is found by assuming that the total geothermal flux is due to viscous dissipation of energy. This number is almost six orders of magnitude below MacDonald's (1966) estimate of the viscosity and removes his objection to convection. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at 1% efficiency, then the viscosity is 10 to the 22nd P, a number preferred by Cathles (1975) and Peltier and Andrew (1976) as the viscosity of the mantle.
Onshore wind energy potential over Iberia: present and future projections
NASA Astrophysics Data System (ADS)
Rochinha, Carlos A.; Santos, João A.; Liberato, Margarida L. R.; Pinto, Joaquim G.
2014-05-01
Onshore grid-connected wind power generation has been explored for more than three decades in the Iberian Peninsula. Further, increasing attention has been devoted to renewable energy sources in a climate change context. While advantages of wind energy are widely recognized, its distribution is not spatially homogeneous and not uniform throughout the year. Hence, understanding these spatial-temporal distributions is critical in power system planning. The present study aims at assessing the potential power output estimated from 10 m wind components simulated by a regional climate model (CCLM), driven by ERA40 reanalysis. Datasets are available on a grid with a high spatial resolution (approximately 20 km) and over a 40-yr period (1961-2000). Furthermore, several target sites, located in areas with high installed wind generation capacity, are selected for local-to-regional scale assessments. The results show that potential wind power is higher over northern Iberia, mostly in Cantabria and Galicia, while Andalucía and Cataluña record the lowest values. With respect to the intra-annual variability, summer is by far the season with the lowest potential energy outputs. Furthermore, the inter-annual variability reveals an overall downward long-term trend over the 40-yr period, particularly in the winter time series. A CCLM transient experiment, forced by the SRES A1B emission scenario, is also discussed for a future period (2041-2070), after a model validation/calibration process (bias corrections). Significant changes in the wind power potential are projected for the future throughout Iberia, but their magnitude largely depends on the locations. This work was partially supported by FEDER (Fundo Europeu de Desenvolvimento Regional) funds through the COMPETE (Programa Operacional Factores de Competitividade) and by national funds through FCT (Fundação para a Ciência e a Tecnologia, Portugal) under project STORMEx FCOMP-01-0124-FEDER- 019524 (PTDC/AAC-CLI/121339/2010).
Potential for energy conservation in the cement industry
Garrett-Price, B.A.
1985-02-01
This report assesses the potential for energy conservation in the cement industry. Energy consumption per ton of cement decreased 20% between 1972 and 1982. During this same period, the cement industry became heavily dependent on coal and coke as its primary fuel source. Although the energy consumed per ton of cement has declined markedly in the past ten years, the industry still uses more than three and a half times the fuel that is theoretically required to produce a ton of clinker. Improving kiln thermal efficiency offers the greatest opportunity for saving fuel. Improving the efficiency of finish grinding offers the greatest potential for reducing electricity use. Technologies are currently available to the cement industry to reduce its average fuel consumption per ton by product by as much as 40% and its electricity consumption per ton by about 10%. The major impediment to adopting these technologies is the cement industry's lack of capital as a result of low or no profits in recent years.
Intermolecular potential energy surface and thermophysical properties of ethylene oxide
Crusius, Johann-Philipp Hassel, Egon; Hellmann, Robert; Bich, Eckard
2014-10-28
A six-dimensional potential energy hypersurface (PES) for two interacting rigid ethylene oxide (C{sub 2}H{sub 4}O) molecules was determined from high-level quantum-chemical ab initio calculations. The counterpoise-corrected supermolecular approach at the MP2 and CCSD(T) levels of theory was utilized to determine interaction energies for 10178 configurations of two molecules. An analytical site-site potential function with 19 sites per ethylene oxide molecule was fitted to the interaction energies and fine tuned to agree with data for the second acoustic virial coefficient from accurate speed of sound measurements. The PES was validated by computing the second virial coefficient, shear viscosity, and thermal conductivity. The values of these properties are substantiated by the best experimental data as they tend to fall within the uncertainty intervals and also obey the experimental temperature functions, except for viscosity, where experimental data are insufficient. Due to the lack of reliable data, especially for the transport properties, our calculated values are currently the most accurate estimates for these properties of ethylene oxide.
Nuclear binding energy and symmetry energy of nuclear matter with modern nucleon-nucleon potentials
Hassaneen, Kh.S.A.; Abo-Elsebaa, H.M.; Sultan, E.A.; Mansour, H.M.M.
2011-03-15
Research Highlights: > The nuclear matter is studied within the Brueckner-Hartree-Fock (BHF) approach employing the most recent accurate nucleon-nucleon potentials. > The results come out by approximating the single particle self-consistent potential with a parabolic form. > We discuss the current status of the Coester line, i.e., density and energy of the various saturation points being strongly linearly correlated. > The nuclear symmetry energy is calculated as the difference between the binding energy of pure neutron matter and that of symmetric nuclear matter. - Abstract: The binding energy of nuclear matter at zero temperature in the Brueckner-Hartree-Fock approximation with modern nucleon-nucleon potentials is studied. Both the standard and continuous choices of single particle energies are used. These modern nucleon-nucleon potentials fit the deuteron properties and are phase shifts equivalent. Comparison with other calculations is made. In addition we present results for the symmetry energy obtained with different potentials, which is of great importance in astrophysical calculation.
Theoretical studies of potential energy surfaces and computational methods.
Shepard, R.
2006-01-01
This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces (PES) involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. Most of our work focuses on general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of molecular geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.
Potential environmental effects of energy conservation measures in northwest industries
Baechler, M C; Gygi, K F; Hendrickson, P L
1992-01-01
The Bonneville Power Administration (Bonneville) has identified 101 plants in the Pacific Northwest that account for 80% of the region's industrial electricity consumption. These plants offer a precise target for a conservation program. PNL determined that most of these 101 plants were represented by 11 major industries. We then reviewed 36 major conservation technologies used in these 11 industrial settings to determine their potential environmental impacts. Energy efficiency technologies designed for industrial use may result in direct or indirect environmental impacts. Effects may result from the production of the conservation measure technology, changes in the working environment due to different energy and material requirements, or changes to waste streams. Industry type, work-place conditions, worker training, and environmental conditions inside and outside the plant are all key variables that may affect environmental outcomes. To address these issues this report has three objectives: Describe potential conservation measures that Bonneville may employ in industrial programs and discuss potential primary impacts. Characterize industrial systems and processes where the measure may be employed and describe general environmental issues associated with each industry type. Review environmental permitting, licensing, and other regulatory actions required for industries and summarize the type of information available from these sources for further analysis.
Theoretical studies of potential energy surfaces and computational methods
Shepard, R.
1993-12-01
This project involves the development, implementation, and application of theoretical methods for the calculation and characterization of potential energy surfaces involving molecular species that occur in hydrocarbon combustion. These potential energy surfaces require an accurate and balanced treatment of reactants, intermediates, and products. This difficult challenge is met with general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) methods. In contrast to the more common single-reference electronic structure methods, this approach is capable of describing accurately molecular systems that are highly distorted away from their equilibrium geometries, including reactant, fragment, and transition-state geometries, and of describing regions of the potential surface that are associated with electronic wave functions of widely varying nature. The MCSCF reference wave functions are designed to be sufficiently flexible to describe qualitatively the changes in the electronic structure over the broad range of geometries of interest. The necessary mixing of ionic, covalent, and Rydberg contributions, along with the appropriate treatment of the different electron-spin components (e.g. closed shell, high-spin open-shell, low-spin open shell, radical, diradical, etc.) of the wave functions, are treated correctly at this level. Further treatment of electron correlation effects is included using large scale multireference CI wave functions, particularly including the single and double excitations relative to the MCSCF reference space. This leads to the most flexible and accurate large-scale MRSDCI wave functions that have been used to date in global PES studies.
Potential impacts of nanotechnology on energy transmission applications and needs.
Elcock, D.; Environmental Science Division
2007-11-30
The application of nanotechnologies to energy transmission has the potential to significantly impact both the deployed transmission technologies and the need for additional development. This could be a factor in assessing environmental impacts of right-of-way (ROW) development and use. For example, some nanotechnology applications may produce materials (e.g., cables) that are much stronger per unit volume than existing materials, enabling reduced footprints for construction and maintenance of electricity transmission lines. Other applications, such as more efficient lighting, lighter-weight materials for vehicle construction, and smaller batteries having greater storage capacities may reduce the need for long-distance transport of energy, and possibly reduce the need for extensive future ROW development and many attendant environmental impacts. This report introduces the field of nanotechnology, describes some of the ways in which processes and products developed with or incorporating nanomaterials differ from traditional processes and products, and identifies some examples of how nanotechnology may be used to reduce potential ROW impacts. Potential environmental, safety, and health impacts are also discussed.
Elastic scattering in geometrical model
NASA Astrophysics Data System (ADS)
Plebaniak, Zbigniew; Wibig, Tadeusz
2016-10-01
The experimental data on proton-proton elastic and inelastic scattering emerging from the measurements at the Large Hadron Collider, calls for an efficient model to fit the data. We have examined the optical, geometrical picture and we have found the simplest, linear dependence of this model parameters on the logarithm of the interaction energy with the significant change of the respective slopes at one point corresponding to the energy of about 300 GeV. The logarithmic dependence observed at high energies allows one to extrapolate the proton-proton elastic, total (and inelastic) cross sections to ultra high energies seen in cosmic rays events which makes a solid justification of the extrapolation to very high energy domain of cosmic rays and could help us to interpret the data from an astrophysical and a high energy physics point of view.
The Potential for Energy Efficiency and Renewable Energy in North Carolina
Hadley, SW
2003-08-06
As many states have restructured their electric power industry, they have established a ''systems benefit charge'' to help fund those activities that will no longer be funded by utilities in the new structure. Examples include weatherization of low-income housing, efficiency programs, and renewable energy development. Varying amounts have been collected and allocated depending on state needs and abilities. One question that arises is what are the potential results of funding the different types of programs. What is the potential for energy efficiency or for renewable power, and what would be accomplished given the amount of funding that the system benefit charge may provide? The purpose of this project is to provide an initial estimate of the potential for energy efficiency and renewable energy in North Carolina. This potential could be funded by a public benefits fund resulting from a green power program being considered in the state. It concentrates on electric energy savings and production. Savings in buildings can include improvements to space conditioning as well as improvements to lighting or other appliances. Distributed power potential, through use of combined heat and power and renewables such as photovoltaic, wind, and biomass were examined. The goal is to provide information to decision makers who are developing a green power program in North Carolina. It will not be a complete and detailed study of all efficiency potentials but is more of a scoping exercise to determine the relative impacts and begin the process for a more definitive study at a later date. Statewide energy savings potential cannot be directly measured but must be calculated. First, the word ''potential'' means that the savings have not occurred yet. Second, the savings are often only indirectly measured by estimating what energy use there would have been without the changes in technology or behavior. Calculations through sampling and statistical analysis or by simulation are a necessary
NASA Astrophysics Data System (ADS)
Gustafson, Gösta; Lönnblad, Leif; Ster, András; Csörgő, Tamás
2015-10-01
In order to understand the initial partonic state in proton-nucleus and electron-nucleus collisions, we investigate the total, inelastic, and (quasi-)elastic cross sections in p A and γ ⋆ A collisions, as these observables are insensitive to possible collective effects in the final state interactions. We used as a tool the DIPSY dipole model, which is based on BFKL dynamics including non-leading effects, saturation, and colour interference, which we have extended to describe collisions of protons and virtual photons with nuclei. We present results for collisions with O, Cu, and Pb nuclei, and reproduce preliminary data on the pPb inelastic cross section at LHC by CMS and LHCb. The large NN cross section results in p A scattering that scales approximately with the area. The results are compared with conventional Glauber model calculations, and we note that the more subtle dynamical effects are more easily studied in the ratios between the total, inelastic and (quasi-)elastic cross sections. The smaller photon interaction makes the γ ⋆ A collisions more closely proportional to A, and we see here that future electron-ion colliders would be valuable complements to the p A collisions in studies of dynamical effects from correlations, coherence and fluctuations in the initial state in high energy nuclear collisions.
The Nonlinear Spring and Energy Conservation.
ERIC Educational Resources Information Center
Sherfinski, John
1989-01-01
Describes an air track experiment demonstrating the transfer of mechanical energy from elastic potential to kinetic. Discusses four methods for calculating energy stored in the spring. Included are pictures, typical data, and graphs. (YP)
NASA Astrophysics Data System (ADS)
Maibam, Jameson; Indrajit Sharma, B.; Bhattacharjee, Ramendu; Thapa, R. K.; Brojen Singh, R. K.
2011-11-01
We have studied the electronic, structural, and elastic properties of scandium carbide and yttrium carbide by means of accurate first principles total energy calculations using the full-potential linearized plane wave method (FP-LAPW). We have used the generalized gradient approximation (GGA) for the exchange and correlation potential. Volume optimization, energy band structure, and density of states (DOS) of the systems are presented. The second order elastic constants have been calculated and other related quantities such as the Zener anisotropy factor, Poisson's ratio, Young's modulus, Kleinman parameter, Debye temperature, and sound velocities have been determined. The band gap calculation shows that YC is relatively more ionic than ScC.
Stabilized quasi-Newton optimization of noisy potential energy surfaces
NASA Astrophysics Data System (ADS)
Schaefer, Bastian; Ghasemi, S. Alireza; Roy, Shantanu; Goedecker, Stefan; Goedecker Group Team
Optimizations of atomic positions belong to the most frequently performed tasks in electronic structure calculations. Many simulations like global minimum searches or the identification of chemical reaction pathways can require the computation of hundreds or thousands of minimizations or saddle points. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. In this talk a recently published technique that allows to obtain significant curvature information of noisy potential energy surfaces is presented. This technique was used to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. With the help of benchmarks both the minimizer and the saddle finding approach were demonstrated to be superior to comparable existing methods.
Stabilized quasi-Newton optimization of noisy potential energy surfaces
Schaefer, Bastian; Goedecker, Stefan; Alireza Ghasemi, S.; Roy, Shantanu
2015-01-21
Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden–Fletcher–Goldfarb–Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.
Calorific evaluation and energy potential of grape pomace
NASA Astrophysics Data System (ADS)
Burg, Patrik; Ludín, David; Rutkowski, Kazimierz; Krakowiak-Bal, Anna; Trávníček, Petr; Zemánek, Pavel; Turan, Jan; Višacki, Vladimir
2016-04-01
This article deals with energetic evaluation and potential of pomace - a waste product originating during production of grape wine. Calorimetric analysis of 19 grapevine varieties was performed in 2013 and 2014. The aim was to specify their combustible limit and the gross calorific value. The evaluations were performed on pristine pomace, pomace without seeds, and only on seeds themselves. The results obtained imply that pomace is an interesting energetic resource with a gross calorific value of 16.07-18.97 MJ kg-1. Lower calorific values were detected in pomace after seed separation ie 14.60-17.75 MJ kg-1; on the contrary, seeds alone had the highest calorific values of 19.78-21.13 MJ kg-1. It can be assumed from the results of energetic evaluation of pomace in Czech Republic conditions that, by purposeful and efficient usage of pomace, 6.4 GWh of electric energy and 28 GWh of thermal energy can be generated.
Domestic refrigeration appliances in Poland: Potential for improving energy efficiency
Meyers, S.; Schipper, L.; Lebot, B.
1993-08-01
This report is based on information collected from the main Polish manufacturer of refrigeration appliances. We describe their production facilities, and show that the energy consumption of their models for domestic sale is substantially higher than the average for similar models made in W. Europe. Lack of data and uncertainty about future production costs in Poland limits our evaluation of the cost-effective potential to increase energy efficiency, but it appears likely that considerable improvement would be economic from a societal perspective. Many design options are likely to have a simple payback of less than five years. We found that the production facilities are in need of substantial modernization in order to produce higher quality and more efficient appliances. We discuss policy options that could help to build a market for more efficient appliances in Poland and thereby encourage investment to produce such equipment.
Stabilized quasi-Newton optimization of noisy potential energy surfaces.
Schaefer, Bastian; Alireza Ghasemi, S; Roy, Shantanu; Goedecker, Stefan
2015-01-21
Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizations of chemical reactions require performing hundreds or thousands of minimizations or saddle computations. To automatize these tasks, optimization algorithms must not only be efficient but also very reliable. Unfortunately, computational noise in forces and energies is inherent to electronic structure codes. This computational noise poses a severe problem to the stability of efficient optimization methods like the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm. We here present a technique that allows obtaining significant curvature information of noisy potential energy surfaces. We use this technique to construct both, a stabilized quasi-Newton minimization method and a stabilized quasi-Newton saddle finding approach. We demonstrate with the help of benchmarks that both the minimizer and the saddle finding approach are superior to comparable existing methods.
Potential for energy savings in old and new auto engines
NASA Astrophysics Data System (ADS)
Reitz, John R.
1985-11-01
This paper disucsses the potential for energy savings in the transportation sector through the use of both improved and entirely new automotive engines. Although spark-ignition and diesel internal combustion engines will remain the dominant choices for passenger-car use throughout the rest of this century, improved versions of these engines (lean-burn, low-friction spark-ignition and adiabatic, low-friction diesel engines) could, in the long term, provide a 20-30 percent improvement in fuel economy over what is currently available. The use of new materials, and modifications to both vehicle structure and vehicle transmissions may yield further improvements. Over a longer time frame, the introduction of the high-temperature gas-turbine engine and the use of new synfuels may provide further opportunities for energy conservation.
A highly accurate ab initio potential energy surface for methane
NASA Astrophysics Data System (ADS)
Owens, Alec; Yurchenko, Sergei N.; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter
2016-09-01
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of 12CH4 reproduced with a root-mean-square error of 0.70 cm-1. The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.
A highly accurate ab initio potential energy surface for methane.
Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter
2016-09-14
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement. PMID:27634258
A highly accurate ab initio potential energy surface for methane.
Owens, Alec; Yurchenko, Sergei N; Yachmenev, Andrey; Tennyson, Jonathan; Thiel, Walter
2016-09-14
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art ab initio theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and incorporates a range of higher-level additive energy corrections. These include core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born-Oppenheimer correction. Sub-wavenumber accuracy is achieved for the majority of experimentally known vibrational energy levels with the four fundamentals of (12)CH4 reproduced with a root-mean-square error of 0.70 cm(-1). The computed ab initio equilibrium C-H bond length is in excellent agreement with previous values despite pure rotational energies displaying minor systematic errors as J (rotational excitation) increases. It is shown that these errors can be significantly reduced by adjusting the equilibrium geometry. The PES represents the most accurate ab initio surface to date and will serve as a good starting point for empirical refinement.
Potential energy surfaces and reaction dynamics of polyatomic molecules
Chang, Yan-Tyng.
1991-11-01
A simple empirical valence bond (EVB) model approach is suggested for constructing global potential energy surfaces for reactions of polyatomic molecular systems. This approach produces smooth and continuous potential surfaces which can be directly utilized in a dynamical study. Two types of reactions are of special interest, the unimolecular dissociation and the unimolecular isomerization. For the first type, the molecular dissociation dynamics of formaldehyde on the ground electronic surface is investigated through classical trajectory calculations on EVB surfaces. The product state distributions and vector correlations obtained from this study suggest very similar behaviors seen in the experiments. The intramolecular hydrogen atom transfer in the formic acid dimer is an example of the isomerization reaction. High level ab initio quantum chemistry calculations are performed to obtain optimized equilibrium and transition state dimer geometries and also the harmonic frequencies.
Assessing geothermal energy potential in upstate New York. Final report
Hodge, D.S.
1996-08-01
The potential of geothermal energy for future electric power generation in New York State is evaluated using estimates of temperatures of geothermal reservoir rocks. Bottom hole temperatures from over 2000 oil and gas wells in the region were integrated into subsurface maps of the temperatures for specific geothermal reservoirs. The Theresa/Potsdam formation provides the best potential for extraction of high volumes of geothermal fluids. The evaluation of the Theresa/Potsdam geothermal reservoir in upstate New York suggests that an area 30 miles east of Elmira, New York has the highest temperatures in the reservoir rock. The Theresa/Potsdam reservoir rock should have temperatures about 136 {degrees}C and may have as much as 450 feet of porosity in excess of 8%. Estimates of the volumes of geothermal fluids that can be extracted are provided and environmental considerations for production from a geothermal well is discussed.
Potential energy curves and collision integrals of air components
NASA Technical Reports Server (NTRS)
Partridge, Harry; Stallcop, James R.; Levin, Eugene; Langhoff, Stephen R. (Technical Monitor)
1995-01-01
Collision integrals are fundamental quantities required to determine the transport properties of the environment surrounding aerospace vehicles in the upper atmosphere. These collision integrals can be determined as a function of temperature from the potential energy curves describing the atomic and molecular collisions. Ab initio calculations provide a practical method of computing the required interaction potentials. In this work we will discuss recent advances with an emphasis on the accuracy that is obtainable. Results for interactions, e.g. N+N, N+O, O+O, and H+N2 will be reviewed and their application to the determination of transport properties, such as diffusion and viscosity coefficients, will be examined.
Global Expression for Representing Diatomic Potential-Energy Curves
NASA Technical Reports Server (NTRS)
Ferrante, John; Schlosser, Herbert; Smith, John R.
1991-01-01
A three-parameter expression that gives an accurate fit to diatomic potential curves over the entire range of separation for charge transfers between 0 and 1. It is based on a generalization of the universal binding-energy relation of Smith et al. (1989) with a modification that describes the crossover from a partially ionic state to the neutral state at large separations. The expression is tested by comparison with first-principles calculations of the potential curves ranging from covalently bonded to ionically bonded. The expression is also used to calculate spectroscopic constants form a curve fit to the first-principles curves. A comparison is made with experimental values of the spectroscopic constants.
Terahertz absorption spectra and potential energy distribution of liquid crystals.
Chen, Zezhang; Jiang, Yurong; Jiang, Lulu; Ma, Heng
2016-01-15
In this work, the terahertz (THz) absorption spectra of a set of nematic liquid crystals were studied using the density functional theories (DFT). An accurate assignment of the vibrational modes corresponding to absorption frequencies were performed using potential energy distribution (PED) in a frequency range of 0-3 THz. The impacts of different core structures on THz absorption spectra were discussed. The results indicate that scope of application must be considered in the LC-based THz device designing. This proposed work may give a useful suggestion on the design of novel liquid crystal material in THz wave. PMID:26476072
Steam systems in industry: Energy use and energy efficiency improvement potentials
Einstein, Dan; Worrell, Ernst; Khrushch, Marta
2001-07-22
Steam systems are a part of almost every major industrial process today. Thirty-seven percent of the fossil fuel burned in US industry is burned to produce steam. In this paper we will establish baseline energy consumption for steam systems. Based on a detailed analysis of boiler energy use we estimate current energy use in boilers in U.S. industry at 6.1 Quads (6.4 EJ), emitting almost 66 MtC in CO{sub 2} emissions. We will discuss fuels used and boiler size distribution. We also describe potential savings measures, and estimate the economic energy savings potential in U.S. industry (i.e. having payback period of 3 years or less). We estimate the nationwide economic potential, based on the evaluation of 16 individual measures in steam generation and distribution. The analysis excludes the efficient use of steam and increased heat recovery. Based on the analysis we estimate the economic potential at 18-20% of total boiler energy use, resulting in energy savings approximately 1120-1190 TBtu ( 1180-1260 PJ). This results in a reduction of CO{sub 2} emissions equivalent to 12-13 MtC.
Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.
Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos
2012-12-21
Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.
NASA Astrophysics Data System (ADS)
Zimmerman, J. A.; Winey, J. M.; Gupta, Y. M.
2011-06-01
Molecular dynamics (MD) simulations were used to examine elastic shock wave propagation in aluminum single crystals along [100], [110] and [111] directions using four different embedded-atom method potentials. Continuum variables extracted from MD results show that stresses, densities, and temperatures for [100] shock propagation are significantly different for the various potentials, while the results for [110] and [111] propagation are similar for three of the four potentials. Overall, the recent potential by Winey, Kubota and Gupta [MSMSE 17, 055004 (2009)] provides the best agreement with nonlinear elastic calculations that include elastic constants up to fourth order. Our MD-continuum approach provides a key step in establishing the applicability of classical MD potentials for dynamic compression. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.
Energy conservation potential of the US Department of Energy interim commercial building standards
Hadley, D.L.; Halverson, M.A.
1993-12-01
This report describes a project conducted to demonstrate the whole-building energy conservation potential achievable from full implementation of the US Department of Energy (DOE) Interim Energy Conservation Performance Standards for New Commercial and Multi-Family High Rise Residential Buildings. DOE`s development and implementation of energy performance standards for commercial buildings were established by the Energy Conservation Standards for New Buildings Act of 1976, as amended, Public Law (PL) 94-385, 42 USC 6831 et seq., hereinafter referred to as the Act. In accordance with the Act, DOE was to establish performance standards for both federal and private sector buildings ``to achieve the maximum practicable improvements in energy efficiency and use of non-depletable resources for all new buildings``.
Methods for finding transition states on reduced potential energy surfaces
NASA Astrophysics Data System (ADS)
Burger, Steven K.; Ayers, Paul W.
2010-06-01
Three new algorithms are presented for determining transition state (TS) structures on the reduced potential energy surface, that is, for problems in which a few important degrees of freedom can be isolated. All three methods use constrained optimization to rapidly find the TS without an initial Hessian evaluation. The algorithms highlight how efficiently the TS can be located on a reduced surface, where the rest of the degrees of freedom are minimized. The first method uses a nonpositive definite quasi-Newton update for the reduced degrees of freedom. The second uses Shepard interpolation to fit the Hessian and starts from a set of points that bound the TS. The third directly uses a finite difference scheme to calculate the reduced degrees of freedom of the Hessian of the entire system, and searches for the TS on the full potential energy surface. All three methods are tested on an epoxide hydrolase cluster, and the ring formations of cyclohexane and cyclobutenone. The results indicate that all the methods are able to converge quite rapidly to the correct TS, but that the finite difference approach is the most efficient.
An Ab Initio Based Potential Energy Surface for Water
NASA Technical Reports Server (NTRS)
Partridge, Harry; Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)
1996-01-01
We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.
Computer simulations of glasses: the potential energy landscape
NASA Astrophysics Data System (ADS)
Raza, Zamaan; Alling, Björn; Abrikosov, Igor A.
2015-07-01
We review the current state of research on glasses, discussing the theoretical background and computational models employed to describe them. This article focuses on the use of the potential energy landscape (PEL) paradigm to account for the phenomenology of glassy systems, and the way in which it can be applied in simulations and the interpretation of their results. This article provides a broad overview of the rich phenomenology of glasses, followed by a summary of the theoretical frameworks developed to describe this phenomonology. We discuss the background of the PEL in detail, the onerous task of how to generate computer models of glasses, various methods of analysing numerical simulations, and the literature on the most commonly used model systems. Finally, we tackle the problem of how to distinguish a good glass former from a good crystal former from an analysis of the PEL. In summarising the state of the potential energy landscape picture, we develop the foundations for new theoretical methods that allow the ab initio prediction of the glass-forming ability of new materials by analysis of the PEL.
Microscopically derived potential energy surfaces from mostly structural considerations
NASA Astrophysics Data System (ADS)
Ermamatov, M. J.; Hess, Peter O.
2016-08-01
A simple procedure to estimate the quadrupole Potential-Energy-Surface (PES) is presented, using mainly structural information, namely the content of the shell model space and the Pauli exclusion principle. Further microscopic properties are implicitly contained through the use of results from the Möller and Nix tables or experimental information. A mapping to the geometric potential is performed yielding the PES. The General Collective Model is used in order to obtain an estimate on the spectrum and quadrupole transitions, adjusting only the mass parameter. First, we test the conjecture on known nuclei, deriving the PES and compare them to known data. We will see that the PES approximates very well the structure expected. Having acquired a certain confidence, we predict the PES of several chain of isotopes of heavy and super-heavy nuclei and at the end we investigate the structure of nuclei in the supposed island of stability. One of the main points to show is that simple assumptions can provide already important information on the structure of nuclei outside known regions and that spectra and electromagnetic transitions can be estimated without using involved calculations and assumptions. The procedure does not allow to calculate binding energies. The method presented can be viewed as a starting point for further improvements.
NASA Technical Reports Server (NTRS)
Choi, B. H.; Poe, R. T.; Sun, J. C.; Shan, Y.
1979-01-01
A general theoretical approach is proposed for the calculation of elastic, vibrational, and rotational transitions for electron-molecule scattering at intermediate and high-electron-impact energies. In this formulation, contributions to the scattering process come from the incoherent sum of two dominant potentials: a short-range shielded nuclear Coulomb potential from individual atomic centers, and a permanent/induced long-range potential. Application to e-N2 scattering from 50-500 eV incident electron energies has yielded good agreement with absolutely calibrated experiments. Comparisons with other theoretical approaches are made. The physical picture as well as the general features of electron-molecule scattering process are discussed within the framework of the two-potential approach.
NASA Astrophysics Data System (ADS)
Stoquert, J. P.; Guillaume, G.; Hage-Ali, M.; Grob, J. J.; Ganter, C.; Siffert, P.
1989-12-01
The Elastic Recoil Detection (ERD) method has been used to determine the profile of a wide range of elements simultaneously in a thin layer (1μm) with a depth resolution of a few hundred Å and high sensitivity. Z separation is achieved by a ΔE(gas)-E(solid) telescope. Results for 127I (up to 240 MeV) incident ions used to profile thin films of dielectrics (SiOxNyHz), amorphous semiconductors (a-GaAs: H) and superconductors (YBaCuO, BiSrCaCuO) are reported. It has been considered previously that ERD is of interest for analysis of light elements. We show that high energy heavy incident ions extend the field of application of the ERD method to all elements with an approximately constant depth resolution and sensitivity.