Ground state energy of electrons in a static point-ion lattice

NASA Technical Reports Server (NTRS)

Styer, D. F.; Ashcroft, N. W.

1983-01-01

The ground state energy of a neutral collection of protons and electrons was investigated under the assumption that in the ground state configuration, static protons occupy the sites of a rigid Bravais lattice. The Wigner-Seitz method was used in conjunction with three postulated potentials: bare Coulomb, Thomas-Fermi screening, and screening by a uniform bare background charge. Within these approximations, the exact band-minimum energy and wave functions are derived. For each of the three potentials, the approximate minimum ground state energy per proton (relative to isolated electrons and protons) is, respectively, -1.078 Ry, -1.038 Ry, and -1.052 Ry. These three minima all fall at a density of about 0.60 gm/cu cm, which is thus an approximate lower bound on the density of metallic hydrogen at its transition pressure.

Wetting transition on patterned surfaces: transition states and energy barriers.

PubMed

Ren, Weiqing

2014-03-18

We study the wetting transition on microstructured hydrophobic surfaces. We use the string method [J. Chem. Phys. 2007, 126, 164103; J. Chem. Phys. 2013, 138, 134105] to accurately compute the transition states, the energy barriers, and the minimum energy paths for the wetting transition from the Cassie-Baxter state to the Wenzel state. Numerical results are obtained for the wetting of a hydrophobic surface textured with a square lattice of pillars. It is found that the wetting of the solid substrate occurs via infiltration of the liquid in a single groove, followed by lateral propagation of the liquid front. The propagation of the liquid front proceeds in a stepwise manner, and a zipping mechanism is observed during the infiltration of each layer. The minimum energy path for the wetting transition goes through a sequence of intermediate metastable states, whose wetted areas reflect the microstructure of the patterned surface. We also study the dependence of the energy barrier on the drop size and the gap between the pillars.

Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation.

PubMed

Zhang, Jiayong; Zhang, Hongwu; Ye, Hongfei; Zheng, Yonggang

2016-09-07

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.

The Fermi-Pasta-Ulam System as a Model for Glasses

NASA Astrophysics Data System (ADS)

Carati, A.; Maiocchi, A.; Galgani, L.; Amati, G.

2015-12-01

We show that the standard Fermi-Pasta-Ulam system, with a suitable choice for the interparticle potential, constitutes a model for glasses, and indeed an extremely simple and manageable one. Indeed, it allows one to describe the landscape of the minima of the potential energy and to deal concretely with any one of them, determining the spectrum of frequencies and the normal modes. A relevant role is played by the harmonic energy {E} relative to a given minimum, i.e., the expansion of the Hamiltonian about the minimum up to second order. Indeed we find that there exists an energy threshold in {E} such that below it the harmonic energy {E} appears to be an approximate integral of motion for the whole observation time. Consequently, the system remains trapped near the minimum, in what may be called a vitreous or glassy state. Instead, for larger values of {E} the system rather quickly relaxes to a final equilibrium state. Moreover we find that the vitreous states present peculiar statistical behaviors, still involving the harmonic energy {E}. Indeed, the vitreous states are described by a Gibbs distribution with an effective Hamiltonian close to {E} and with a suitable effective inverse temperature. The final equilibrium state presents instead statistical properties which are in very good agreement with the Gibbs distribution relative to the full Hamiltonian of the system.

Dynamical correlation effects on photoisomerization: Ab initio multiple spawning dynamics with MS-CASPT2 for a model trans-protonated Schiff base

DOE PAGES

Liu, Lihong; Liu, Jian; Martinez, Todd J.

2015-12-17

Here, we investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multi-state second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerizationmore » are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism.« less

Turbulence, selective decay, and merging in the SSX plasma wind tunnel

NASA Astrophysics Data System (ADS)

Gray, Tim; Brown, Michael; Flanagan, Ken; Werth, Alexandra; Lukin, V.

2012-10-01

A helical, relaxed plasma state has been observed in a long cylindrical volume. The cylinder has dimensions L = 1 m and R = 0.08 m. The cylinder is long enough so that the predicted minimum energy state is a close approximation to the infinite cylinder solution. The plasma is injected at v >=50 km/s by a coaxial magnetized plasma gun located at one end of the cylindrical volume. Typical plasma parameters are Ti= 25 eV, ne>=10^15 cm-3, and B = 0.25 T. The relaxed state is rapidly attained in 1--2 axial Alfv'en times after initiation of the plasma. Magnetic data is favorably compared with an analytical model. Magnetic data exhibits broadband fluctuations of the measured axial modes during the formation period. The broadband activity rapidly decays as the energy condenses into the lowest energy mode, which is in agreement to the minimum energy eigenstate of ∇xB = λB. While the global structure roughly corresponds to the minimum energy eigenstate for the wind tunnel geometry, the plasma is high beta (β= 0.5) and does not have a flat λ profile. Merging of two plasmoids in this configuration results in noticeably more dynamic activity compared to a single plasmoid. These episodes of activity exhibit s

Temperature lapse rates at restricted thermodynamic equilibrium. Part II: Saturated air and further discussions

NASA Astrophysics Data System (ADS)

Björnbom, Pehr

2016-03-01

In the first part of this work equilibrium temperature profiles in fluid columns with ideal gas or ideal liquid were obtained by numerically minimizing the column energy at constant entropy, equivalent to maximizing column entropy at constant energy. A minimum in internal plus potential energy for an isothermal temperature profile was obtained in line with Gibbs' classical equilibrium criterion. However, a minimum in internal energy alone for adiabatic temperature profiles was also obtained. This led to a hypothesis that the adiabatic lapse rate corresponds to a restricted equilibrium state, a type of state in fact discussed already by Gibbs. In this paper similar numerical results for a fluid column with saturated air suggest that also the saturated adiabatic lapse rate corresponds to a restricted equilibrium state. The proposed hypothesis is further discussed and amended based on the previous and the present numerical results and a theoretical analysis based on Gibbs' equilibrium theory.

[Specific features in realization of the principle of minimum energy dissipation during individual development].

PubMed

Zotin, A A

2012-01-01

Realization of the principle of minimum energy dissipation (Prigogine's theorem) during individual development has been analyzed. This analysis has suggested the following reformulation of this principle for living objects: when environmental conditions are constant, the living system evolves to a current steady state in such a way that the difference between entropy production and entropy flow (psi(u) function) is positive and constantly decreases near the steady state, approaching zero. In turn, the current steady state tends to a final steady state in such a way that the difference between the specific entropy productions in an organism and its environment tends to be minimal. In general, individual development completely agrees with the law of entropy increase (second law of thermodynamics).

Steady state compact toroidal plasma production

DOEpatents

Turner, William C.

1986-01-01

Apparatus and method for maintaining steady state compact toroidal plasmas. A compact toroidal plasma is formed by a magnetized coaxial plasma gun and held in close proximity to the gun electrodes by applied magnetic fields or magnetic fields produced by image currents in conducting walls. Voltage supply means maintains a constant potential across the electrodes producing an increasing magnetic helicity which drives the plasma away from a minimum energy state. The plasma globally relaxes to a new minimum energy state, conserving helicity according to Taylor's relaxation hypothesis, and injecting net helicity into the core of the compact toroidal plasma. Controlling the voltage so as to inject net helicity at a predetermined rate based on dissipative processes maintains or increases the compact toroidal plasma in a time averaged steady state mode.

Quantum chemical study of methane oxidation species

NASA Technical Reports Server (NTRS)

Jackels, C. F.

1984-01-01

Work completed on the 2A1 excited state and low-lying dissociative states of the methoxy radical is reported. A manuscript was prepared that reports the characterization of the 2A1 electronic state, the excitation energies and Franck-Condon factors for the 2A1 - 2E system, and the energies of intersection between the 2A1 state and the nearby dissociative states. The minimum excitation energy needed for predissociation of methoxy is predicted along with the corresponding implications for atmospheric chemistry.

Entanglement witnesses in spin models

NASA Astrophysics Data System (ADS)

Tóth, Géza

2005-01-01

We construct entanglement witnesses using fundamental quantum operators of spin models which contain two-particle interactions and have a certain symmetry. By choosing the Hamiltonian as such an operator, our method can be used for detecting entanglement by energy measurement. We apply this method to the Heisenberg model in a cubic lattice with a magnetic field, the XY model, and other familiar spin systems. Our method provides a temperature bound for separable states for systems in thermal equilibrium. We also study the Bose-Hubbard model and relate its energy minimum for separable states to the minimum obtained from the Gutzwiller ansatz.

7 CFR 1710.105 - State regulatory approvals.

Code of Federal Regulations, 2012 CFR

2012-01-01

... (3) Loans for the purpose of assisting borrowers to implement demand side management and energy conservation programs and on and off grid renewable energy systems. (b) At minimum, in the case of all loans in... to obtain approval of a project or its financing from a state regulatory authority, RUS may require...

7 CFR 1710.105 - State regulatory approvals.

Code of Federal Regulations, 2013 CFR

2013-01-01

... (3) Loans for the purpose of assisting borrowers to implement demand side management and energy conservation programs and on and off grid renewable energy systems. (b) At minimum, in the case of all loans in... to obtain approval of a project or its financing from a state regulatory authority, RUS may require...

7 CFR 1710.105 - State regulatory approvals.

Code of Federal Regulations, 2011 CFR

2011-01-01

... (3) Loans for the purpose of assisting borrowers to implement demand side management and energy conservation programs and on and off grid renewable energy systems. (b) At minimum, in the case of all loans in... to obtain approval of a project or its financing from a state regulatory authority, RUS may require...

7 CFR 1710.105 - State regulatory approvals.

Code of Federal Regulations, 2014 CFR

2014-01-01

... (3) Loans for the purpose of assisting borrowers to implement demand side management and energy conservation programs and on and off grid renewable energy systems. (b) At minimum, in the case of all loans in... to obtain approval of a project or its financing from a state regulatory authority, RUS may require...

Preferential flow, connectivity and the principle of "minimum time to equilibrium": a new perspective on environmental water flow

NASA Astrophysics Data System (ADS)

Zehe, E.; Blume, T.; Bloeschl, G.

2008-12-01

Preferential/rapid flow and transport is known as one key process in soil hydrology for more than 20 years. It seems to be rather the rule, than the exception. It occurs in soils, in surface rills and river networks. If connective preferential are present at any scale, they crucially control water flow and solute transport. Why? Is there an underlying principle? If energy is conserved a system follows Fermat's principle of minimum action i.e. it follows the trajectory that minimise the integral of the total energy/ La Grangian over time. Hydrological systems are, however, non-conservative as surface and subsurface water flows dissipate energy. From thermodynamics it is well known that natural processes minimize the free energy of the system. For hydrological systems we suggest, therefore, that flow in a catchment arranges in such a way that time to a minimum of free energy becomes minimal for a given rainfall input (disturbance) and under given constraints. Free energy in a soil is determined by potential energy and capillary energy. The pore size distribution of the soil, soil structures, depth to groundwater and most important vegetation make up the constraints. The pore size distribution determines whether potential energy or capillarity dominates the free energy of the soil system. The first term is minimal when the pore space is completely de-saturated the latter becomes minimal at soil saturation. Hence, the soil determines a) the amount of excess (gravity) water that has to be exported from the soil to reach a minimum state of free energy and b) whether redistribution or groundwater recharge is more efficient to reach that equilibrium. On the other hand, the pore size distribution of the soil and the connectivity of preferential pathways (root channels, worm holes and cracks) determine flow velocities and the redistribution of water within the pore space. As water flow and ground water recharge are fast in sandy soils and capillary energy is of minor importance, connective preferential pathways do not mean any advantage for an efficient transition to an equilibrium in these systems. In fine grained soils Darcy velocities and therefore redistribution of water is 2-4 orders of magnitude slower. As capillary energy dominates in these soils an effective redistribution of water within the pore space is crucial for a fast transition of system to an equilibrium state. Connective preferential pathways ore even cracks allow a faster redistribution of water and seem therefore necessary for a fast transition into a state of minimum free energy. The suggested principle "of minimum time to equilibrium" may explain the "advantage" of preferential flow as a much more efficient dissipation of energy in fine grained soils and therefore why connective preferential pathways control environmental flow. From a fundamental, long term perspective the principle may help us to understand whether and why soil structures and even cracks evolve in different landscapes and climates and b) to link soil hydrology and (landscape) ecology. Along the lines the proposed study will present model results to test the stated hypothesis.

Bifurcations on Potential Energy Surfaces of Organic Reactions

PubMed Central

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

A surface hopping algorithm for nonadiabatic minimum energy path calculations.

PubMed

Schapiro, Igor; Roca-Sanjuán, Daniel; Lindh, Roland; Olivucci, Massimo

2015-02-15

The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedure four examples of application are provided: thymine, asulam, 1,2-dioxetane, and a three-double-bond model of the 11-cis-retinal protonated Schiff base. © 2015 Wiley Periodicals, Inc.

On bound-states of the Gross Neveu model with massive fundamental fermions

NASA Astrophysics Data System (ADS)

Frishman, Yitzhak; Sonnenschein, Jacob

2018-01-01

In the search for QFT's that admit boundstates, we reinvestigate the two dimensional Gross-Neveu model, but with massive fermions. By computing the self-energy for the auxiliary boundstate field and the effective potential, we show that there are no bound states around the lowest minimum, but there is a meta-stable bound state around the other minimum, a local one. The latter decays by tunneling. We determine the dependence of its lifetime on the fermion mass and coupling constant.

Nudged elastic band method and density functional theory calculation for finding a local minimum energy pathway of p-benzoquinone and phenol fragmentation in mass spectrometry.

PubMed

Sugimura, Natsuhiko; Igarashi, Yoko; Aoyama, Reiko; Shibue, Toshimichi

2017-02-01

Analysis of the fragmentation pathways of molecules in mass spectrometry gives a fundamental insight into gas-phase ion chemistry. However, the conventional intrinsic reaction coordinates method requires knowledge of the transition states of ion structures in the fragmentation pathways. Herein, we use the nudged elastic band method, using only the initial and final state ion structures in the fragmentation pathways, and report the advantages and limitations of the method. We found a minimum energy path of p-benzoquinone ion fragmentation with two saddle points and one intermediate structure. The primary energy barrier, which corresponded to the cleavage of the C-C bond adjacent to the CO group, was calculated to be 1.50 eV. An additional energy barrier, which corresponded to the cleavage of the CO group, was calculated to be 0.68 eV. We also found an energy barrier of 3.00 eV, which was the rate determining step of the keto-enol tautomerization in CO elimination from the molecular ion of phenol. The nudged elastic band method allowed the determination of a minimum energy path using only the initial and final state ion structures in the fragmentation pathways, and it provided faster than the conventional intrinsic reaction coordinates method. In addition, this method was found to be effective in the analysis of the charge structures of the molecules during the fragmentation in mass spectrometry.

Final State of Ecosystem Containing Grass, Sheep and Wolves with Aging

NASA Astrophysics Data System (ADS)

He, Mingfeng; Pan, Qiu-Hui; Wang, Shuang

This paper describes a cellular automata model containing movable wolves, sheep and reproducible grass. Each wolf or sheep is characterized by Penna bitstrings. In addition, we introduce the energy rule and the predator-prey mechanism for wolf and sheep. With considering age-structured, genetic strings, minimum reproduction age, cycle of the reproduction, number of offspring, we get three possible states of a predator-prey system: the coexisting one with predators and prey, the absorbing one with prey only, and the empty one where no animal survived. In this paper, we mainly discuss the effect of the number of poor genes, the energy supply (food), the minimum reproduction age, the reproductive cycle and the birth rate on the above three possible final states.

Including Alternative Resources in State Renewable Portfolio Standards: Current Design and Implementation Experience

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

Heeter, J.; Bird, L.

2012-11-01

Currently, 29 states, the District of Columbia, and Puerto Rico have instituted a renewable portfolio standard (RPS). An RPS sets a minimum threshold for how much renewable energy must be generated in a given year. Each state policy is unique, varying in percentage targets, timetables, and eligible resources. This paper examines state experience with implementing renewable portfolio standards that include energy efficiency, thermal resources, and non-renewable energy and explores compliance experience, costs, and how states evaluate, measure, and verify energy efficiency and convert thermal energy. It aims to gain insights from the experience of states for possible federal clean energymore » policy as well as to share experience and lessons for state RPS implementation.« less

Protein side chain rotational isomerization: A minimum perturbation mapping study

NASA Astrophysics Data System (ADS)

Haydock, Christopher

1993-05-01

A theory of the rotational isomerization of the indole side chain of tryptophan-47 of variant-3 scorpion neurotoxin is presented. The isomerization potential energy, entropic part of the isomerization free energy, isomer probabilities, transition state theory reaction rates, and indole order parameters are calculated from a minimum perturbation mapping over tryptophan-47 χ1×χ2 torsion space. A new method for calculating the fluorescence anisotropy from molecular dynamics simulations is proposed. The method is based on an expansion that separates transition dipole orientation from chromophore dynamics. The minimum perturbation potential energy map is inverted and applied as a bias potential for a 100 ns umbrella sampling simulation. The entropic part of the isomerization free energy as calculated by minimum perturbation mapping and umbrella sampling are in fairly close agreement. Throughout, the approximation is made that two glutamine and three tyrosine side chains neighboring tryptophan-47 are truncated at the Cβ atom. Comparison with the previous combination thermodynamic perturbation and umbrella sampling study suggests that this truncated neighbor side chain approximation leads to at least a qualitatively correct theory of tryptophan-47 rotational isomerization in the wild type variant-3 scorpion neurotoxin. Analysis of van der Waals interactions in a transition state region indicates that for the simulation of barrier crossing trajectories a linear combination of three specially defined dihedral angles will be superior to a simple side chain dihedral reaction coordinate.

Absence of metastable states in strained monoatomic cubic crystals.

NASA Astrophysics Data System (ADS)

Aguayo, Aarón; Mehl, Michael L.; de Coss, Romeo

2005-03-01

The Bain path distortion of a metal with an fcc (bcc) ground state toward the bcc (fcc) structure initially requires an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. We have studied the tetragonal distortion (Bain path) of monoatomic cubic crystals, using a combination of parametrized tight-binding and first-principles linearized augmented plane wave calculations. We show that this local minimum is unstable with respect to an elastic distortion, except in the rare case that the minimum is at the bcc (fcc) point on the Bain path. This shows that body-centered-tetragonal phases of these materials, which have been seen in epitaxially grown thin films, must be stabilized by the substrate and cannot be freestanding films. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

New chemical sources of energy: A theoretical study

NASA Astrophysics Data System (ADS)

Chaban, Galina

The research presented in this dissertation employs methods of quantum chemistry for the search of highly energetic chemical compounds that can have applications as possible energy sources. The areas of research include: (1) improvement of orbital optimization methods for different types of wavefunctions which leads to substantial savings of computer time and memory; (2) predicting new high energy isomers for singlet and triplet states of Nsb3F and their kinetic stability with respect to isomerisation and dissociation reactions; (3) estimation of minimum energy reaction paths for dissociation reactions of high energy isomers of Nsb2Osb2 including potential energy barriers and minimum energy crossing points between the closest singlet and triplet states; (4) investigation of thermodynamic and kinetic stability of Van der Waals complexes M-Hsb2 (M = Li, Be, B, C, Na, Mg, Al, Si) that can play an important role in improvement of energetic properties of hydrogen based rocket fuels; (5) mapping of the potential energy surface for AlHsb2 compound in the region of crossing between sp2Bsb2 and sp2Asb1 electronic states and predicting the kinetic stability of Al complex, which suggests that Al may be among the promising candidates for inclusion into solid hydrogen for the purpose of energy storage.

Reactive Resonances in N+N2 Exchange Reaction

NASA Technical Reports Server (NTRS)

Wang, Dunyou; Huo, Winifred M.; Dateo, Christopher E.; Schwenke, David W.; Stallcop, James R.

2003-01-01

Rich reactive resonances are found in a 3D quantum dynamics study of the N + N2 exchange reaction using a recently developed ab initio potential energy surface. This surface is characterized by a feature in the interaction region called Lake Eyring , that is, two symmetric transition states with a shallow minimum between them. An L2 analysis of the quasibound states associated with the shallow minimum confirms that the quasibound states associated with oscillations in all three degrees of freedom in Lake Eyring are responsible for the reactive resonances in the state-to-state reaction probabilities. The quasibound states, mostly the bending motions, give rise to strong reasonance peaks, whereas other motions contribute to the bumps and shoulders in the resonance structure. The initial state reaction probability further proves that the bending motions are the dominating factors of the reaction probability and have longer life times than the stretching motions. This is the first observation of reactive resonances from a "Lake Eyring" feature in a potential energy surface.

Molecular mechanism of direct proflavine-DNA intercalation: evidence for drug-induced minimum base-stacking penalty pathway.

PubMed

Sasikala, Wilbee D; Mukherjee, Arnab

2012-10-11

DNA intercalation, a biophysical process of enormous clinical significance, has surprisingly eluded molecular understanding for several decades. With appropriate configurational restraint (to prevent dissociation) in all-atom metadynamics simulations, we capture the free energy surface of direct intercalation from minor groove-bound state for the first time using an anticancer agent proflavine. Mechanism along the minimum free energy path reveals that intercalation happens through a minimum base stacking penalty pathway where nonstacking parameters (Twist→Slide/Shift) change first, followed by base stacking parameters (Buckle/Roll→Rise). This mechanism defies the natural fluctuation hypothesis and provides molecular evidence for the drug-induced cavity formation hypothesis. The thermodynamic origin of the barrier is found to be a combination of entropy and desolvation energy.

Efficient micromagnetics for magnetic storage devices

NASA Astrophysics Data System (ADS)

Escobar Acevedo, Marco Antonio

Micromagnetics is an important component for advancing the magnetic nanostructures understanding and design. Numerous existing and prospective magnetic devices rely on micromagnetic analysis, these include hard disk drives, magnetic sensors, memories, microwave generators, and magnetic logic. The ability to examine, describe, and predict the magnetic behavior, and macroscopic properties of nanoscale magnetic systems is essential for improving the existing devices, for progressing in their understanding, and for enabling new technologies. This dissertation describes efficient micromagnetic methods as required for magnetic storage analysis. Their performance and accuracy is demonstrated by studying realistic, complex, and relevant micromagnetic system case studies. An efficient methodology for dynamic micromagnetics in large scale simulations is used to study the writing process in a full scale model of a magnetic write head. An efficient scheme, tailored for micromagnetics, to find the minimum energy state on a magnetic system is presented. This scheme can be used to calculate hysteresis loops. An efficient scheme, tailored for micromagnetics, to find the minimum energy path between two stable states on a magnetic system is presented. This minimum energy path is intimately related to the thermal stability.

An explanation for the tiny value of the cosmological constant and the low vacuum energy density

NASA Astrophysics Data System (ADS)

Nassif, Cláudio

2015-09-01

The paper aims to provide an explanation for the tiny value of the cosmological constant and the low vacuum energy density to represent the dark energy. To accomplish this, we will search for a fundamental principle of symmetry in space-time by means of the elimination of the classical idea of rest, by including an invariant minimum limit of speed in the subatomic world. Such a minimum speed, unattainable by particles, represents a preferred reference frame associated with a background field that breaks down the Lorentz symmetry. The metric of the flat space-time shall include the presence of a uniform vacuum energy density, which leads to a negative pressure at cosmological length scales. Thus, the equation of state for the cosmological constant [ p(pressure) (energy density)] naturally emerges from such a space-time with an energy barrier of a minimum speed. The tiny values of the cosmological constant and the vacuum energy density will be successfully obtained, being in agreement with the observational results of Perlmutter, Schmidt and Riess.

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

Nogueira, C. P. S. M.; Guimarães, J. G.

In this paper, an auto-associative neural network using single-electron tunneling (SET) devices is proposed and simulated at low temperature. The nanoelectronic auto-associative network is able to converge to a stable state, previously stored during training. The recognition of the pattern involves decreasing the energy of the input state until it achieves a point of local minimum energy, which corresponds to one of the stored patterns.

Minimum airflow reset of single-duct VAV terminal boxes

NASA Astrophysics Data System (ADS)

Cho, Young-Hum

Single duct Variable Air Volume (VAV) systems are currently the most widely used type of HVAC system in the United States. When installing such a system, it is critical to determine the minimum airflow set point of the terminal box, as an optimally selected set point will improve the level of thermal comfort and indoor air quality (IAQ) while at the same time lower overall energy costs. In principle, this minimum rate should be calculated according to the minimum ventilation requirement based on ASHRAE standard 62.1 and maximum heating load of the zone. Several factors must be carefully considered when calculating this minimum rate. Terminal boxes with conventional control sequences may result in occupant discomfort and energy waste. If the minimum rate of airflow is set too high, the AHUs will consume excess fan power, and the terminal boxes may cause significant simultaneous room heating and cooling. At the same time, a rate that is too low will result in poor air circulation and indoor air quality in the air-conditioned space. Currently, many scholars are investigating how to change the algorithm of the advanced VAV terminal box controller without retrofitting. Some of these controllers have been found to effectively improve thermal comfort, indoor air quality, and energy efficiency. However, minimum airflow set points have not yet been identified, nor has controller performance been verified in confirmed studies. In this study, control algorithms were developed that automatically identify and reset terminal box minimum airflow set points, thereby improving indoor air quality and thermal comfort levels, and reducing the overall rate of energy consumption. A theoretical analysis of the optimal minimum airflow and discharge air temperature was performed to identify the potential energy benefits of resetting the terminal box minimum airflow set points. Applicable control algorithms for calculating the ideal values for the minimum airflow reset were developed and applied to actual systems for performance validation. The results of the theoretical analysis, numeric simulations, and experiments show that the optimal control algorithms can automatically identify the minimum rate of heating airflow under actual working conditions. Improved control helps to stabilize room air temperatures. The vertical difference in the room air temperature was lower than the comfort value. Measurements of room CO2 levels indicate that when the minimum airflow set point was reduced it did not adversely affect the indoor air quality. According to the measured energy results, optimal control algorithms give a lower rate of reheating energy consumption than conventional controls.

Free Energy Landscape of Protein-Protein Encounter Resulting from Brownian Dynamics Simulations of Barnase:Barstar.

PubMed

Spaar, Alexander; Helms, Volkhard

2005-07-01

Over the past years Brownian dynamics (BD) simulations have been proven to be a suitable tool for the analysis of protein-protein association. The computed rates and relative trends for protein mutants and different ionic strength are generally in good agreement with experimental results, e.g. see ref 1. By design, BD simulations correspond to an intensive sampling over energetically favorable states, rather than to a systematic sampling over all possible states which is feasible only at rather low resolution. On the example of barnase and barstar, a well characterized model system of electrostatically steered diffusional encounter, we report here the computation of the 6-dimensional free energy landscape for the encounter process of two proteins by a novel, careful analysis of the trajectories from BD simulations. The aim of these studies was the clarification of the encounter state. Along the trajectories, the individual positions and orientations of one protein (relative to the other) are recorded and stored in so-called occupancy maps. Since the number of simulated trajectories is sufficiently high, these occupancy maps can be interpreted as a probability distribution which allows the calculation of the entropy landscape by the use of a locally defined entropy function. Additionally, the configuration dependent electrostatic and desolvation energies are recorded in separate maps. The free energy landscape of protein-protein encounter is finally obtained by summing the energy and entropy contributions. In the free energy profile along the reaction path, which is defined as the path along the minima in the free energy landscape, a minimum shows up suggesting this to be used as the definition of the encounter state. This minimum describes a state of reduced diffusion velocity where the electrostatic attraction is compensated by the repulsion due to the unfavorable desolvation of the charged residues and the entropy loss due to the increasing restriction of the motional freedom. In the simulations the orientational degrees of freedom at the encounter state are found to be less restricted than the translational degrees of freedom. Therefore, the orientational alignment of the two binding partners seems to take place beyond this free energy minimum. The free energy profiles along the reaction pathway are compared for different ionic strength and temperature. This novel analysis technique facilitates mechanistic interpretation of protein-protein encounter pathways which should be useful for interpretation of experimental results as well.

Manufacturing Energy Intensity and Opportunity Analysis for Fiber-Reinforced Polymer Composites and Other Lightweight Materials

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

Liddell, Heather; Brueske, Sabine; Carpenter, Alberta

With their high strength-to-weight ratios, fiber-reinforced polymer (FRP) composites are important materials for lightweighting in structural applications; however, manufacturing challenges such as low process throughput and poor quality control can lead to high costs and variable performance, limiting their use in commercial applications. One of the most significant challenges for advanced composite materials is their high manufacturing energy intensity. This study explored the energy intensities of two lightweight FRP composite materials (glass- and carbon-fiber-reinforced polymers), with three lightweight metals (aluminum, magnesium, and titanium) and structural steel (as a reference material) included for comparison. Energy consumption for current typical and state-of-the-artmore » manufacturing processes were estimated for each material, deconstructing manufacturing process energy use by sub-process and manufacturing pathway in order to better understand the most energy intensive steps. Energy saving opportunities were identified and quantified for each production step based on a review of applied R&D technologies currently under development in order to estimate the practical minimum energy intensity. Results demonstrate that while carbon fiber reinforced polymer (CFRP) composites have the highest current manufacturing energy intensity of all materials considered, the large differences between current typical and state-of-the-art energy intensity levels (the 'current opportunity') and between state-of-the-art and practical minimum energy intensity levels (the 'R&D opportunity') suggest that large-scale energy savings are within reach.« less

[The principle of the energy minimum in ontogeny and the channeling of developmental processes].

PubMed

Ozerniuk, N D

1989-01-01

The principle of minimum of energy in ontogenesis has been formulated on the basis of data concerning age changes in energetic metabolism, as well as the influence of ecological factors on this process. According to this principle the smallest expenditures of energy are observed in the zone of the most favorable developmental conditions. The minimal level of energetic metabolism at every developmental stage that corresponds to the most stable state of organism is treated as homeostasis and the developmental stability is treated as homeorrhesis. Regulation mechanisms of energetic metabolism during ontogenesis and under the influence of environmental factors are analyzed.

Multistate metadynamics for automatic exploration of conical intersections

NASA Astrophysics Data System (ADS)

Lindner, Joachim O.; Röhr, Merle I. S.; Mitrić, Roland

2018-05-01

We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a collective variable the metadynamics drives the system from an arbitrary ground-state configuration toward the intersection seam. Upon reaching the seam, the multistate electronic Hamiltonian is extended by introducing biasing potentials into the off-diagonal elements, and the molecular dynamics is continued on a modified potential energy surface obtained by diagonalization of the latter. The off-diagonal bias serves to locally open the energy gap and push the system to the next intersection point. In this way, the conical intersection energy landscape can be explored, identifying minimum energy crossing points and the barriers separating them. We illustrate the method on the example of furan, a prototype organic molecule exhibiting rich photophysics. The multistate metadynamics reveals plateaus on the conical intersection energy landscape from which the minimum energy crossing points with characteristic geometries can be extracted. The method can be combined with the broad spectrum of electronic structure methods and represents a generally applicable tool for the exploration of photophysics and photochemistry in complex molecules and materials.

Ground and excited states of vanadium hydroxide isomers and their cations, VOH0,+ and HVO0,+

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Harrison, James F.; Hunt, Katharine L. C.

2013-03-01

Employing correlation consistent basis sets of quadruple-zeta quality and applying both multireference configuration interaction and single-reference coupled cluster methodologies, we studied the electronic and geometrical structure of the [V,O,H]0,+ species. The electronic structure of HVO0,+ is explained by considering a hydrogen atom approaching VO0,+, while VOH0,+ molecules are viewed in terms of the interaction of V+,2+ with OH-. The potential energy curves for H-VO0,+ and V0,+-OH have been constructed as functions of the distance between the interacting subunits, and the potential energy curves have also been determined as functions of the H-V-O angle. For the stationary points that we have located, we report energies, geometries, harmonic frequencies, and dipole moments. We find that the most stable bent HVO0,+ structure is lower in energy than any of the linear HVO0,+ structures. Similarly, the most stable state of bent VOH is lower in energy than the linear structures, but linear VOH+ is lower in energy than bent VOH+. The global minimum on the potential energy surface for the neutral species is the tilde{X}^3A″ state of bent HVO, although the tilde{X}^5A″ state of bent VOH is less than 5 kcal/mol higher in energy. The global minimum on the potential surface for the cation is the tilde{X}^4Σ ^- state of linear VOH+, with bent VOH+ and bent HVO+ both more than 10 kcal/mol higher in energy. For the neutral species, the bent geometries exhibit significantly higher dipole moments than the linear structures.

New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range.

PubMed

Tyuterev, Vladimir G; Kochanov, Roman V; Tashkun, Sergey A; Holka, Filip; Szalay, Péter G

2013-10-07

An accurate description of the complicated shape of the potential energy surface (PES) and that of the highly excited vibration states is of crucial importance for various unsolved issues in the spectroscopy and dynamics of ozone and remains a challenge for the theory. In this work a new analytical representation is proposed for the PES of the ground electronic state of the ozone molecule in the range covering the main potential well and the transition state towards the dissociation. This model accounts for particular features specific to the ozone PES for large variations of nuclear displacements along the minimum energy path. The impact of the shape of the PES near the transition state (existence of the "reef structure") on vibration energy levels was studied for the first time. The major purpose of this work was to provide accurate theoretical predictions for ozone vibrational band centres at the energy range near the dissociation threshold, which would be helpful for understanding the very complicated high-resolution spectra and its analyses currently in progress. Extended ab initio electronic structure calculations were carried out enabling the determination of the parameters of a minimum energy path PES model resulting in a new set of theoretical vibrational levels of ozone. A comparison with recent high-resolution spectroscopic data on the vibrational levels gives the root-mean-square deviations below 1 cm(-1) for ozone band centres up to 90% of the dissociation energy. New ab initio vibrational predictions represent a significant improvement with respect to all previously available calculations.

Dehydrogenation of benzene on Pt(111) surface

NASA Astrophysics Data System (ADS)

Gao, W.; Zheng, W. T.; Jiang, Q.

2008-10-01

The dehydrogenation of benzene on Pt(111) surface is studied by ab initio density functional theory. The minimum energy pathways for benzene dehydrogenation are found with the nudge elastic band method including several factors of the associated barriers, reactive energies, intermediates, and transient states. The results show that there are two possible parallel minimum energy pathways on the Pt(111) surface. Moreover, the tilting angle of the H atom in benzene can be taken as an index for the actual barrier of dehydrogenation. In addition, the properties of dehydrogenation radicals on the Pt(111) surface are explored through their adsorption energy, adsorption geometry, and electronic structure on the surface. The vibrational frequencies of the dehydrogenation radicals derived from the calculations are in agreement with literature data.

Dehydrogenation of benzene on Pt(111) surface.

PubMed

Gao, W; Zheng, W T; Jiang, Q

2008-10-28

The dehydrogenation of benzene on Pt(111) surface is studied by ab initio density functional theory. The minimum energy pathways for benzene dehydrogenation are found with the nudge elastic band method including several factors of the associated barriers, reactive energies, intermediates, and transient states. The results show that there are two possible parallel minimum energy pathways on the Pt(111) surface. Moreover, the tilting angle of the H atom in benzene can be taken as an index for the actual barrier of dehydrogenation. In addition, the properties of dehydrogenation radicals on the Pt(111) surface are explored through their adsorption energy, adsorption geometry, and electronic structure on the surface. The vibrational frequencies of the dehydrogenation radicals derived from the calculations are in agreement with literature data.

MEPSA: minimum energy pathway analysis for energy landscapes.

PubMed

Marcos-Alcalde, Iñigo; Setoain, Javier; Mendieta-Moreno, Jesús I; Mendieta, Jesús; Gómez-Puertas, Paulino

2015-12-01

From conformational studies to atomistic descriptions of enzymatic reactions, potential and free energy landscapes can be used to describe biomolecular systems in detail. However, extracting the relevant data of complex 3D energy surfaces can sometimes be laborious. In this article, we present MEPSA (Minimum Energy Path Surface Analysis), a cross-platform user friendly tool for the analysis of energy landscapes from a transition state theory perspective. Some of its most relevant features are: identification of all the barriers and minima of the landscape at once, description of maxima edge profiles, detection of the lowest energy path connecting two minima and generation of transition state theory diagrams along these paths. In addition to a built-in plotting system, MEPSA can save most of the generated data into easily parseable text files, allowing more versatile uses of MEPSA's output such as the generation of molecular dynamics restraints from a calculated path. MEPSA is freely available (under GPLv3 license) at: http://bioweb.cbm.uam.es/software/MEPSA/ CONTACT: pagomez@cbm.csic.es. Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Wave function delocalization and large-amplitude vibrations of helium on corrugated aromatic microsurfaces: tetracene.He and pentacene.He van der Waals complexes.

PubMed

Xu, Minzhong; Bacić, Zlatko

2007-08-09

We report accurate quantum three-dimensional calculations of highly excited intermolecular vibrational states of the van der Waals (vdW) complexes tetracene.He and pentacene.He in the S1 excited electronic state. The aromatic molecules were taken to be rigid and the intermolecular potential energy surfaces (IPESs) were modeled as a sum of atom-atom Lennard-Jones pair potentials. The IPESs are corrugated in the direction of the long (x) axis of the aromatic molecules, due to the presence of the symmetrically equivalent global double minimum for tetracene.He, and a triple minimum (central global minimum and two equivalent local minima) for pentacene.He, on each side of the aromatic plane. Both IPESs have two additional minor equivalent local minima further away from the center of the molecule. The vdW vibrational states analyzed in this work cover about 80% of the well depths of the IPESs. The mode coupling is generally weak for those states whose out-of-plane (z) mode is unexcited. However, the z-mode fundamental is strongly coupled to the short-axis (y) in-plane mode, so that the pure z-mode excitation could not be identified. The He atom exhibits large in-plane spatial delocalizaton already in the ground vdW vibrational state, which increases rapidly upon the excitation of the in-plane x and y modes, with little hindrance by the corrugation of the aromatic microsurfaces. For the vdW vibrational energies considered, the He atom spatial delocalization reaches Deltax and Deltay values of approximately 5 and 4 A, respectively, and is limited only by the finite size of the aromatic substrates. Side-crossing delocalization of the wave functions on both sides of the molecular plane is found at excitation energies >30 cm(-1), giving rise to the energy splittings of the pairs of states symmetric/antisymmetric with respect to the aromatic plane; the splittings show strong vdW vibrational mode specificity.

Observation of b 2 symmetry vibrational levels of the SO 2C 1B 2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

DOE PAGES

Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.; ...

2016-04-14

Here, the C 1B 2 state of SO 2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b 2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X ~ state are vibronically forbidden. We use IR-UV double resonance to observe the b 2 vibrational levels of the C state below 1600 cm –1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results frommore » the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a 1 and b 2 vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted C electronic state.« less

Observation of b 2 symmetry vibrational levels of the SO 2C 1B 2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

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

Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.

Here, the C 1B 2 state of SO 2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b 2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X ~ state are vibronically forbidden. We use IR-UV double resonance to observe the b 2 vibrational levels of the C state below 1600 cm –1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results frommore » the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a 1 and b 2 vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted C electronic state.« less

Consistent free energy landscapes and thermodynamic properties of small proteins based on a single all-atom force field employing an implicit solvation.

PubMed

Kim, Eunae; Jang, Soonmin; Pak, Youngshang

2007-10-14

We have attempted to improve the PARAM99 force field in conjunction with the generalized Born (GB) solvation model with a surface area correction for more consistent protein folding simulations. For this purpose, using an extended alphabeta training set of five well-studied molecules with various folds (alpha, beta, and betabetaalpha), a previously modified version of PARAM99/GBSA is further refined, such that all native states of the five training species correspond to their lowest free energy minimum states. The resulting modified force field (PARAM99MOD5/GBSA) clearly produces reasonably acceptable conformational free energy surfaces of the training set with correct identifications of their native states in the free energy minimum states. Moreover, due to its well-balanced nature, this new force field is expected to describe secondary structure propensities of diverse folds in a more consistent manner. Remarkably, temperature dependent behaviors simulated with the current force field are in good agreement with the experiment. This agreement is a significant improvement over the existing standard all-atom force fields. In addition, fundamentally important thermodynamic quantities, such as folding enthalpy (DeltaH) and entropy (DeltaS), agree reasonably well with the experimental data.

Quadrupolar, Triple [Delta]-Function Potential in One Dimension

ERIC Educational Resources Information Center

Patil, S. H.

2009-01-01

The energy and parity eigenstates for quadrupolar, triple [delta]-function potential are analysed. Using the analytical solutions in specific domains, simple expressions are obtained for even- and odd-parity bound-state energies. The Heisenberg uncertainty product is observed to have a minimum for a specific strength of the potential. The…

Nonlinear Schrödinger equations with single power nonlinearity and harmonic potential

NASA Astrophysics Data System (ADS)

Cipolatti, R.; de Macedo Lira, Y.; Trallero-Giner, C.

2018-03-01

We consider a generalized nonlinear Schrödinger equation (GNLS) with a single power nonlinearity of the form λ ≤ft\\vert \\varphi \\right\\vert p , with p  >  0 and λ\\in{R} , in the presence of a harmonic confinement. We report the conditions that p and λ must fulfill for the existence and uniqueness of ground states of the GNLS. We discuss the Cauchy problem and summarize which conditions are required for the nonlinear term λ ≤ft\\vert \\varphi \\right\\vert p to render the ground state solutions orbitally stable. Based on a new variational method we provide exact formulæ for the minimum energy for each index p and the changing range of values of the nonlinear parameter λ. Also, we report an approximate close analytical expression for the ground state energy, performing a comparative analysis of the present variational calculations with those obtained by a generalized Thomas-Fermi approach, and soliton solutions for the respective ranges of p and λ where these solutions can be implemented to describe the minimum energy.

All-atom ab initio native structure prediction of a mixed fold (1FME): A comparison of structural and folding characteristics of various ββα miniproteins

NASA Astrophysics Data System (ADS)

Kim, Eunae; Jang, Soonmin; Pak, Youngshang

2009-11-01

We performed an all-atom ab initio native structure prediction of 1FME, which is one of the computationally challenging mixed fold ββα miniproteins, by combining a novel conformational search algorithm (multiplexed Q-replica exchange molecular dynamics scheme) with a well-balanced all-atom force field employing a generalized Born implicit solvation model (param99MOD5/GBSA). The nativelike structure of 1FME was identified from the lowest free energy minimum state and in excellent agreement with the NMR structure. Based on the interpretation of the free energy landscape, the structural properties as well as the folding behaviors of 1FME were compared with other ββα miniproteins (1FSD, 1PSV, and BBA5) that we have previously studied with the same force field. Our simulation showed that the 28-residue ββα miniproteins (1FME, 1FSD, and 1PSV) share a common feature of the free energy topography and exhibit the three local minimum states on each computed free energy map, but the 23-residue miniprotein (BBA5) follows a downhill folding with a single minimum state. Also, the structure and stability changes resulting from the two point mutation (Gln1→Glu1 and Ile7→Tyr7) of 1FSD were investigated in details for direct comparison with the experiment. The comparison shows that upon mutation, the experimentally observed turn type switch from an irregular turn (1FSD) to type I' turn (1FME) was well reproduced with the present simulation.

Energy landscapes and properties of biomolecules.

PubMed

Wales, David J

2005-11-09

Thermodynamic and dynamic properties of biomolecules can be calculated using a coarse-grained approach based upon sampling stationary points of the underlying potential energy surface. The superposition approximation provides an overall partition function as a sum of contributions from the local minima, and hence functions such as internal energy, entropy, free energy and the heat capacity. To obtain rates we must also sample transition states that link the local minima, and the discrete path sampling method provides a systematic means to achieve this goal. A coarse-grained picture is also helpful in locating the global minimum using the basin-hopping approach. Here we can exploit a fictitious dynamics between the basins of attraction of local minima, since the objective is to find the lowest minimum, rather than to reproduce the thermodynamics or dynamics.

Accumulator for Low-Energy Laser-Cooled Particles

NASA Astrophysics Data System (ADS)

Mertes, Kevin; Walstrom, Peter; di Rosa, Michael; LANL Collaboration

2017-04-01

An accumulator builds phase-space density by use of a non-Hamiltonian process, thereby circumventing Liouville's theorem, which states that phase-space density is preserved in processes governed by Hamilton's equations. We have built an accumulator by a simple magneto-static cusp trap formed from two ring shaped permanent magnets. In traps with a central minimum of | B | , the stored particles are in a field-repelled (FR) Zeeman state, pushed away by | B | and oscillating about its minimum. After laser-cooling our particles and before entering the trap, we employ the non-hamiltonian process of optical pumping: A FR particle approaches the trap and climbs to the top of the confining potential with a finite velocity. There, it is switched to a field seeking (FS) state. As the switch does not change the velocity, the particle proceeds into the trap but continues to lose momentum because, now in the FS state, the particles sees the decreasing field as a potential hill to climb. Before it comes to a halt, the particle is switched back to a FR state for storage. The process repeats, building the trapped number and density. A simple consideration of potential and kinetic energies would show the trapped particles to have less kinetic energy than those injected. Los Alamos National Laboratory's Office of Laboratory Directed Research and Development.

Gaussian Mean Field Lattice Gas

NASA Astrophysics Data System (ADS)

Scoppola, Benedetto; Troiani, Alessio

2018-03-01

We study rigorously a lattice gas version of the Sherrington-Kirckpatrick spin glass model. In discrete optimization literature this problem is known as unconstrained binary quadratic programming and it belongs to the class NP-hard. We prove that the fluctuations of the ground state energy tend to vanish in the thermodynamic limit, and we give a lower bound of such ground state energy. Then we present a heuristic algorithm, based on a probabilistic cellular automaton, which seems to be able to find configurations with energy very close to the minimum, even for quite large instances.

Absolute vibrational numbering from isotope shifts in fragmentary spectroscopic data

NASA Astrophysics Data System (ADS)

Pashov, A.; Kowalczyk, P.; Jastrzebski, W.

2018-05-01

We discuss application of the isotope effect to establish the absolute vibrational numbering in electronic states of diatomic molecules. This is illustrated by examples of states with potential energy curves of both regular and irregular shape, with one or two potential minima. The minimum number of spectroscopic data (either term values or spectral line positions) necessary to provide a unique numbering is considered. We show that at favourable conditions just four term energies (or spectral lines) in one isotopologue and one term energy in the other suffice.

Relaxation mode analysis and Markov state relaxation mode analysis for chignolin in aqueous solution near a transition temperature

NASA Astrophysics Data System (ADS)

Mitsutake, Ayori; Takano, Hiroshi

2015-09-01

It is important to extract reaction coordinates or order parameters from protein simulations in order to investigate the local minimum-energy states and the transitions between them. The most popular method to obtain such data is principal component analysis, which extracts modes of large conformational fluctuations around an average structure. We recently applied relaxation mode analysis for protein systems, which approximately estimates the slow relaxation modes and times from a simulation and enables investigations of the dynamic properties underlying the structural fluctuations of proteins. In this study, we apply this relaxation mode analysis to extract reaction coordinates for a system in which there are large conformational changes such as those commonly observed in protein folding/unfolding. We performed a 750-ns simulation of chignolin protein near its folding transition temperature and observed many transitions between the most stable, misfolded, intermediate, and unfolded states. We then applied principal component analysis and relaxation mode analysis to the system. In the relaxation mode analysis, we could automatically extract good reaction coordinates. The free-energy surfaces provide a clearer understanding of the transitions not only between local minimum-energy states but also between the folded and unfolded states, even though the simulation involved large conformational changes. Moreover, we propose a new analysis method called Markov state relaxation mode analysis. We applied the new method to states with slow relaxation, which are defined by the free-energy surface obtained in the relaxation mode analysis. Finally, the relaxation times of the states obtained with a simple Markov state model and the proposed Markov state relaxation mode analysis are compared and discussed.

Constrained minimization of smooth functions using a genetic algorithm

NASA Technical Reports Server (NTRS)

Moerder, Daniel D.; Pamadi, Bandu N.

1994-01-01

The use of genetic algorithms for minimization of differentiable functions that are subject to differentiable constraints is considered. A technique is demonstrated for converting the solution of the necessary conditions for a constrained minimum into an unconstrained function minimization. This technique is extended as a global constrained optimization algorithm. The theory is applied to calculating minimum-fuel ascent control settings for an energy state model of an aerospace plane.

Wang-Landau density of states based study of the folding-unfolding transition in the mini-protein Trp-cage (TC5b)

NASA Astrophysics Data System (ADS)

Singh, Priya; Sarkar, Subir K.; Bandyopadhyay, Pradipta

2014-07-01

We present the results of a high-statistics equilibrium study of the folding/unfolding transition for the 20-residue mini-protein Trp-cage (TC5b) in water. The ECEPP/3 force field is used and the interaction with water is treated by a solvent-accessible surface area method. A Wang-Landau type simulation is used to calculate the density of states and the conditional probabilities for the various values of the radius of gyration and the number of native contacts at fixed values of energy—along with a systematic check on their convergence. All thermodynamic quantities of interest are calculated from this information. The folding-unfolding transition corresponds to a peak in the temperature dependence of the computed specific heat. This is corroborated further by the structural signatures of folding in the distributions for radius of gyration and the number of native contacts as a function of temperature. The potentials of mean force are also calculated for these variables, both separately and jointly. A local free energy minimum, in addition to the global minimum, is found in a temperature range substantially below the folding temperature. The free energy at this second minimum is approximately 5 kBT higher than the value at the global minimum.

Automatic procedure for stable tetragonal or hexagonal structures: application to tetragonal Y and Cd

NASA Astrophysics Data System (ADS)

Marcus, P. M.; Jona, F.

2005-05-01

A simple effective procedure (MNP) for finding equilibrium tetragonal and hexagonal states under pressure is described and applied. The MNP procedure finds a path to minima of the Gibbs free energy G at T=0 K (G=E+pV, E=energy per atom, p=pressure, V=volume per atom) for tetragonal and hexagonal structures by using the approximate expansion of G in linear and quadratic strains at an arbitrary initial structure to find a change in the strains which moves toward a minimum of G. Iteration automatically proceeds to a minimum within preset convergence criteria on the calculation of the minimum. Comparison is made with experimental results for the ground states of seven metallic elements in hexagonal close-packed (hcp), face- and body-centered cubic structures, and with a previous procedure for finding minima based on tracing G along the epitaxial Bain path (EBP) to a minimum; the MNP is more easily generalized than the EBP procedure to lower symmetry and more atoms in the unit cell. Comparison is also made with a molecular-dynamics program for crystal equilibrium structures under pressure and with CRYSTAL, a program for crystal equilibrium structures at zero pressure. Application of MNP to the elements Y and Cd, which have hcp ground states at zero pressure, finds minima of E at face-centered cubic (fcc) structure for both Y and Cd. Evaluation of all the elastic constants shows that fcc Y is stable, hence a metastable phase, but fcc Cd is unstable.

Relaxation processes in a low-order three-dimensional magnetohydrodynamics model

NASA Technical Reports Server (NTRS)

Stribling, Troy; Matthaeus, William H.

1991-01-01

The time asymptotic behavior of a Galerkin model of 3D magnetohydrodynamics (MHD) has been interpreted using the selective decay and dynamic alignment relaxation theories. A large number of simulations has been performed that scan a parameter space defined by the rugged ideal invariants, including energy, cross helicity, and magnetic helicity. It is concluded that time asymptotic state can be interpreted as a relaxation to minimum energy. A simple decay model, based on absolute equilibrium theory, is found to predict a mapping of initial onto time asymptotic states, and to accurately describe the long time behavior of the runs when magnetic helicity is present. Attention is also given to two processes, operating on time scales shorter than selective decay and dynamic alignment, in which the ratio of kinetic to magnetic energy relaxes to values 0(1). The faster of the two processes takes states initially dominant in magnetic energy to a state of near-equipartition between kinetic and magnetic energy through power law growth of kinetic energy. The other process takes states initially dominant in kinetic energy to the near-equipartitioned state through exponential growth of magnetic energy.

Uncertainty of the potential curve minimum for diatomic molecules extrapolated from Dunham type coefficients

NASA Astrophysics Data System (ADS)

Ilieva, T.; Iliev, I.; Pashov, A.

2016-12-01

In the traditional description of electronic states of diatomic molecules by means of molecular constants or Dunham coefficients, one of the important fitting parameters is the value of the zero point energy - the minimum of the potential curve or the energy of the lowest vibrational-rotational level - E00 . Their values are almost always the result of an extrapolation and it may be difficult to estimate their uncertainties, because they are connected not only with the uncertainty of the experimental data, but also with the distribution of experimentally observed energy levels and the particular realization of set of Dunham coefficients. This paper presents a comprehensive analysis based on Monte Carlo simulations, which aims to demonstrate the influence of all these factors on the uncertainty of the extrapolated minimum of the potential energy curve U (Re) and the value of E00 . The very good extrapolation properties of the Dunham coefficients are quantitatively confirmed and it is shown that for a proper estimate of the uncertainties, the ambiguity in the composition of the Dunham coefficients should be taken into account.

Theoretical Study of Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

NASA Technical Reports Server (NTRS)

Salter, Latasha M.; Chaban, Galina M.; Kwak, Dochan (Technical Monitor)

2002-01-01

Geometrical structures and energetic properties for different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest singlet excited state potential energy surfaces are studied. Four tautomeric forms are considered, and their energetic order is found to be different on the ground and the excited state potential energy surfaces. Minimum energy reaction paths are obtained for hydrogen atom transfer (tautomerization) reactions in the ground and the lowest excited electronic states. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic states, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. This tautomerization process should become possible in the presence of water or other polar solvent molecules and should play an important role in the photochemistry of adenine.

Quantum optimal control of isomerization dynamics of a one-dimensional reaction-path model dominated by a competing dissociation channel

NASA Astrophysics Data System (ADS)

Kurosaki, Yuzuru; Artamonov, Maxim; Ho, Tak-San; Rabitz, Herschel

2009-07-01

Quantum wave packet optimal control simulations with intense laser pulses have been carried out for studying molecular isomerization dynamics of a one-dimensional (1D) reaction-path model involving a dominant competing dissociation channel. The 1D intrinsic reaction coordinate model mimics the ozone open→cyclic ring isomerization along the minimum energy path that successively connects the ozone cyclic ring minimum, the transition state (TS), the open (global) minimum, and the dissociative O2+O asymptote on the O3 ground-state A1' potential energy surface. Energetically, the cyclic ring isomer, the TS barrier, and the O2+O dissociation channel lie at ˜0.05, ˜0.086, and ˜0.037 hartree above the open isomer, respectively. The molecular orientation of the modeled ozone is held constant with respect to the laser-field polarization and several optimal fields are found that all produce nearly perfect isomerization. The optimal control fields are characterized by distinctive high temporal peaks as well as low frequency components, thereby enabling abrupt transfer of the time-dependent wave packet over the TS from the open minimum to the targeted ring minimum. The quick transition of the ozone wave packet avoids detrimental leakage into the competing O2+O channel. It is possible to obtain weaker optimal laser fields, resulting in slower transfer of the wave packets over the TS, when a reduced level of isomerization is satisfactory.

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

Do, Hainam, E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk; Wheatley, Richard J., E-mail: h.do@nottingham.ac.uk, E-mail: richard.wheatley@nottingham.ac.uk

A robust and model free Monte Carlo simulation method is proposed to address the challenge in computing the classical density of states and partition function of solids. Starting from the minimum configurational energy, the algorithm partitions the entire energy range in the increasing energy direction (“upward”) into subdivisions whose integrated density of states is known. When combined with the density of states computed from the “downward” energy partitioning approach [H. Do, J. D. Hirst, and R. J. Wheatley, J. Chem. Phys. 135, 174105 (2011)], the equilibrium thermodynamic properties can be evaluated at any temperature and in any phase. The methodmore » is illustrated in the context of the Lennard-Jones system and can readily be extended to other molecular systems and clusters for which the structures are known.« less

Metastable phases of silver and gold in hexagonal structure

NASA Astrophysics Data System (ADS)

Jona, F.; Marcus, P. M.

2004-07-01

Metastable phases of silver and gold in hexagonal close-packed structures are investigated by means of first-principles total-energy calculations. Two different methods are employed to find the equilibrium states: determination of the minima along the hexagonal epitaxial Bain path, and direct determination of minima of the total energy by a new minimum-path procedure. Both metals have two equilibrium states at different values of the hexagonal axial ratio c/a. For both metals, the elastic constants show that the high-c/a states are stable, hence, since the ground states are face-centred cubic, these states represent hexagonal close-packed metastable phases. The elastic constants of the low-c/a states show that they are unstable.

Topology Trivialization and Large Deviations for the Minimum in the Simplest Random Optimization

NASA Astrophysics Data System (ADS)

Fyodorov, Yan V.; Le Doussal, Pierre

2014-01-01

Finding the global minimum of a cost function given by the sum of a quadratic and a linear form in N real variables over (N-1)-dimensional sphere is one of the simplest, yet paradigmatic problems in Optimization Theory known as the "trust region subproblem" or "constraint least square problem". When both terms in the cost function are random this amounts to studying the ground state energy of the simplest spherical spin glass in a random magnetic field. We first identify and study two distinct large-N scaling regimes in which the linear term (magnetic field) leads to a gradual topology trivialization, i.e. reduction in the total number {N}_{tot} of critical (stationary) points in the cost function landscape. In the first regime {N}_{tot} remains of the order N and the cost function (energy) has generically two almost degenerate minima with the Tracy-Widom (TW) statistics. In the second regime the number of critical points is of the order of unity with a finite probability for a single minimum. In that case the mean total number of extrema (minima and maxima) of the cost function is given by the Laplace transform of the TW density, and the distribution of the global minimum energy is expected to take a universal scaling form generalizing the TW law. Though the full form of that distribution is not yet known to us, one of its far tails can be inferred from the large deviation theory for the global minimum. In the rest of the paper we show how to use the replica method to obtain the probability density of the minimum energy in the large-deviation approximation by finding both the rate function and the leading pre-exponential factor.

Interception in three dimensions - An energy formulation

NASA Technical Reports Server (NTRS)

Rajan, N.; Ardema, M. D.

1983-01-01

The problem of minimum-time interception of a target flying in three dimensional space is analyzed with the interceptor aircraft modeled through energy-state approximation. A coordinate transformation that uncouples the interceptor's extremals from the target motion in an open-loop sense is introduced, and the necessary conditions for optimality and the optimal controls are derived. Example extremals are shown.

Development of Advanced Methods of Structural and Trajectory Analysis for Transport Aircraft

NASA Technical Reports Server (NTRS)

Ardema, Mark D.; Windhorst, Robert; Phillips, James

1998-01-01

This paper develops a near-optimal guidance law for generating minimum fuel, time, or cost fixed-range trajectories for supersonic transport aircraft. The approach uses a choice of new state variables along with singular perturbation techniques to time-scale decouple the dynamic equations into multiple equations of single order (second order for the fast dynamics). Application of the maximum principle to each of the decoupled equations, as opposed to application to the original coupled equations, avoids the two point boundary value problem and transforms the problem from one of a functional optimization to one of multiple function optimizations. It is shown that such an approach produces well known aircraft performance results such as minimizing the Brequet factor for minimum fuel consumption and the energy climb path. Furthermore, the new state variables produce a consistent calculation of flight path angle along the trajectory, eliminating one of the deficiencies in the traditional energy state approximation. In addition, jumps in the energy climb path are smoothed out by integration of the original dynamic equations at constant load factor. Numerical results performed for a supersonic transport design show that a pushover dive followed by a pullout at nominal load factors are sufficient maneuvers to smooth the jump.

Optimization of Supersonic Transport Trajectories

NASA Technical Reports Server (NTRS)

Ardema, Mark D.; Windhorst, Robert; Phillips, James

1998-01-01

This paper develops a near-optimal guidance law for generating minimum fuel, time, or cost fixed-range trajectories for supersonic transport aircraft. The approach uses a choice of new state variables along with singular perturbation techniques to time-scale decouple the dynamic equations into multiple equations of single order (second order for the fast dynamics). Application of the maximum principle to each of the decoupled equations, as opposed to application to the original coupled equations, avoids the two point boundary value problem and transforms the problem from one of a functional optimization to one of multiple function optimizations. It is shown that such an approach produces well known aircraft performance results such as minimizing the Brequet factor for minimum fuel consumption and the energy climb path. Furthermore, the new state variables produce a consistent calculation of flight path angle along the trajectory, eliminating one of the deficiencies in the traditional energy state approximation. In addition, jumps in the energy climb path are smoothed out by integration of the original dynamic equations at constant load factor. Numerical results performed for a supersonic transport design show that a pushover dive followed by a pullout at nominal load factors are sufficient maneuvers to smooth the jump.

Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems.

PubMed

Flick, Johannes; Appel, Heiko; Ruggenthaler, Michael; Rubio, Angel

2017-04-11

In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation [ Flick et al. PNAS 2017 , 10.1073/pnas.1615509114 ] for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer between potential energy surfaces. This work at the interface of quantum chemistry and quantum optics paves the way for the full ab initio description of matter-photon systems.

Finding the global minimum: a fuzzy end elimination implementation

NASA Technical Reports Server (NTRS)

Keller, D. A.; Shibata, M.; Marcus, E.; Ornstein, R. L.; Rein, R.

1995-01-01

The 'fuzzy end elimination theorem' (FEE) is a mathematically proven theorem that identifies rotameric states in proteins which are incompatible with the global minimum energy conformation. While implementing the FEE we noticed two different aspects that directly affected the final results at convergence. First, the identification of a single dead-ending rotameric state can trigger a 'domino effect' that initiates the identification of additional rotameric states which become dead-ending. A recursive check for dead-ending rotameric states is therefore necessary every time a dead-ending rotameric state is identified. It is shown that, if the recursive check is omitted, it is possible to miss the identification of some dead-ending rotameric states causing a premature termination of the elimination process. Second, we examined the effects of removing dead-ending rotameric states from further considerations at different moments of time. Two different methods of rotameric state removal were examined for an order dependence. In one case, each rotamer found to be incompatible with the global minimum energy conformation was removed immediately following its identification. In the other, dead-ending rotamers were marked for deletion but retained during the search, so that they influenced the evaluation of other rotameric states. When the search was completed, all marked rotamers were removed simultaneously. In addition, to expand further the usefulness of the FEE, a novel method is presented that allows for further reduction in the remaining set of conformations at the FEE convergence. In this method, called a tree-based search, each dead-ending pair of rotamers which does not lead to the direct removal of either rotameric state is used to reduce significantly the number of remaining conformations. In the future this method can also be expanded to triplet and quadruplet sets of rotameric states. We tested our implementation of the FEE by exhaustively searching ten protein segments and found that the FEE identified the global minimum every time. For each segment, the global minimum was exhaustively searched in two different environments: (i) the segments were extracted from the protein and exhaustively searched in the absence of the surrounding residues; (ii) the segments were exhaustively searched in the presence of the remaining residues fixed at crystal structure conformations. We also evaluated the performance of the method for accurately predicting side chain conformations. We examined the influence of factors such as type and accuracy of backbone template used, and the restrictions imposed by the choice of potential function, parameterization and rotamer database. Conclusions are drawn on these results and future prospects are given.

Energy as an entanglement witness for quantum many-body systems

NASA Astrophysics Data System (ADS)

Dowling, Mark R.; Doherty, Andrew C.; Bartlett, Stephen D.

2004-12-01

We investigate quantum many-body systems where all low-energy states are entangled. As a tool for quantifying such systems, we introduce the concept of the entanglement gap, which is the difference in energy between the ground-state energy and the minimum energy that a separable (unentangled) state may attain. If the energy of the system lies within the entanglement gap, the state of the system is guaranteed to be entangled. We find Hamiltonians that have the largest possible entanglement gap; for a system consisting of two interacting spin- 1/2 subsystems, the Heisenberg antiferromagnet is one such example. We also introduce a related concept, the entanglement-gap temperature: the temperature below which the thermal state is certainly entangled, as witnessed by its energy. We give an example of a bipartite Hamiltonian with an arbitrarily high entanglement-gap temperature for fixed total energy range. For bipartite spin lattices we prove a theorem demonstrating that the entanglement gap necessarily decreases as the coordination number is increased. We investigate frustrated lattices and quantum phase transitions as physical phenomena that affect the entanglement gap.

Estimating Renewable Energy Economic Potential in the United States: Methodology and Initial Results

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

Brown, Austin; Beiter, Philipp; Heimiller, Donna

The report describes a geospatial analysis method to estimate the economic potential of several renewable resources available for electricity generation in the United States. Economic potential, one measure of renewable generation potential, is defined in this report as the subset of the available resource technical potential where the cost required to generate the electricity (which determines the minimum revenue requirements for development of the resource) is below the revenue available in terms of displaced energy and displaced capacity.

Experimental Potential Energy Curve for the 43 Π Electronic State of NaCs

NASA Astrophysics Data System (ADS)

Steely, Andrew; Cooper, Hannah; Zain, Hareem; Whipp, Ciara; Faust, Carl; Kortyna, Andrew; Huennekens, John

2017-04-01

We present results from experimental studies of the 43 Π electronic state of the NaCs molecule. This electronic state is interesting in that its potential energy curve likely exhibits a double minimum. As a result, interference effects are observed in the resolved bound-free fluorescence spectra. The optical-optical double resonance method was used to obtain Doppler-free excitation spectra for the 43 Π state. This dataset of measured level energies was expanded largely by observing fluorescence from levels populated by collisions. To aid in level assignments, simulations of resolved bound-free fluorescence spectra were calculated using the BCONT program (R. J. Le Roy, University of Waterloo). Spectroscopic constants were determined to summarize data belonging to inner well, outer well, and above barrier regions of the electronic state. Current work focuses on using the IPA method to construct an experimental potential energy curve. Work supported by NSF and Susquehanna University.

Gauss Seidel-type methods for energy states of a multi-component Bose Einstein condensate

NASA Astrophysics Data System (ADS)

Chang, Shu-Ming; Lin, Wen-Wei; Shieh, Shih-Feng

2005-01-01

In this paper, we propose two iterative methods, a Jacobi-type iteration (JI) and a Gauss-Seidel-type iteration (GSI), for the computation of energy states of the time-independent vector Gross-Pitaevskii equation (VGPE) which describes a multi-component Bose-Einstein condensate (BEC). A discretization of the VGPE leads to a nonlinear algebraic eigenvalue problem (NAEP). We prove that the GSI method converges locally and linearly to a solution of the NAEP if and only if the associated minimized energy functional problem has a strictly local minimum. The GSI method can thus be used to compute ground states and positive bound states, as well as the corresponding energies of a multi-component BEC. Numerical experience shows that the GSI converges much faster than JI and converges globally within 10-20 steps.

Theoretical study of the C-H/O-H stretching vibrations in malonaldehyde

NASA Astrophysics Data System (ADS)

Pitsevich, G. A.; Malevich, A. E.; Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Sablinskas, V.; Balevicius, V.

2015-06-01

IR and Raman spectra of the malonaldehyde molecule and its deuterated analogues were calculated in the B3LYP/cc-pVQZ approximation. Anharmonicity effects were taken into account both in the context of a standard model of the second order perturbation theory and by constructing the potential energy surfaces (PES) with a limited number of dimensions using the Cartesian coordinates of the hydroxyl hydrogen atom and the stretching coordinates of С-Н, C-D, O-H, and O-D bonds. It was shown that in each of the two equivalent forms of the molecule, besides the global minimum, an additional local minimum at the PES is formed with the energy more than 3000 cm-1 higher than the energy in the global minimum. Calculations carried out by constructing the 2D and 3D PESs indicate a high anharmonicity level and multiple manifestations of the stretching О-Н vibrations, despite the fact that the model used does not take into account the splitting of the ground-state and excited vibrational energy levels. In particular, the vibration with the frequency 3258 cm-1 may be associated with proton transfer to the region of a local minimum of energy. Comparing the results obtained with the experimental data presented in the literature allowed us to propose a new variant of bands assignments in IR and Raman spectra of the molecule in the spectral region 2500-3500 cm-1.

Uncertainty relation for the discrete Fourier transform.

PubMed

Massar, Serge; Spindel, Philippe

2008-05-16

We derive an uncertainty relation for two unitary operators which obey a commutation relation of the form UV=e(i phi) VU. Its most important application is to constrain how much a quantum state can be localized simultaneously in two mutually unbiased bases related by a discrete fourier transform. It provides an uncertainty relation which smoothly interpolates between the well-known cases of the Pauli operators in two dimensions and the continuous variables position and momentum. This work also provides an uncertainty relation for modular variables, and could find applications in signal processing. In the finite dimensional case the minimum uncertainty states, discrete analogues of coherent and squeezed states, are minimum energy solutions of Harper's equation, a discrete version of the harmonic oscillator equation.

Stacking fault effects in Mg-doped GaN

NASA Astrophysics Data System (ADS)

Schmidt, T. M.; Miwa, R. H.; Orellana, W.; Chacham, H.

2002-01-01

First-principles total energy calculations are performed to investigate the interaction of a stacking fault with a p-type impurity in both zinc-blende and wurtzite GaN. For both structures we find that, in the presence of a stacking fault, the impurity level is a more localized state in the band gap. In zinc-blende GaN, the minimum energy position of the substitutional Mg atom is at the plane of the stacking fault. In contrast, in wurtzite GaN the substitutional Mg atom at the plane of the stacking fault is a local minimum and the global minimum is the substitutional Mg far from the fault. This behavior can be understood as a packing effect which induces a distinct strain relief process, since the local structure of the stacking fault in zinc-blende GaN is similar to fault-free wurtzite GaN and vice-versa.

Saddle point localization of molecular wavefunctions.

PubMed

Mellau, Georg Ch; Kyuberis, Alexandra A; Polyansky, Oleg L; Zobov, Nikolai; Field, Robert W

2016-09-15

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1, v3, ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.

Calcium doped MAPbI3 with better energy state alignment in perovskite solar cells

NASA Astrophysics Data System (ADS)

Lu, Chaojie; Zhang, Jing; Hou, Dagang; Gan, Xinlei; Sun, Hongrui; Zeng, Zhaobing; Chen, Renjie; Tian, Hui; Xiong, Qi; Zhang, Ying; Li, Yuanyuan; Zhu, Yuejin

2018-05-01

The organic-inorganic perovskite material with better energy alignment in the solar cell device will have a profound impact on the solar cell performance. It is valuable to tune the energy states by element substitution and doping in perovskites. Here, we present that Ca2+ is incorporated into CH3NH3PbI3, which up-shifts the valence band maximum and the conduction band minimum, leading to a difference between the bandgap and the Fermi level in the device. Consequently, Ca2+ incorporation results in an enhancement of the photovoltage and photocurrent, achieving a summit efficiency of 18.3% under standard 1 sun (AM 1.5). This work reveals the doped perovskite to improve the solar cell performance by tuning the energy state.

Energy Savings Measure Packages. Existing Homes

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

Casey, Sean; Booten, Chuck

2011-11-01

This document presents the most cost effective Energy Savings Measure Packages (ESMP) for existing mixed-fuel and all electric homes to achieve 15% and 30% savings for each BetterBuildings grantee location across the United States. These packages are optimized for minimum cost to homeowners for source energy savings given the local climate and prevalent building characteristics (i.e. foundation types). Maximum cost savings are typically found between 30% and 50% energy savings over the reference home; this typically amounts to $300 - $700/year.

RDX geometries, excited states, and revised energy ordering of conformers via MP2 and CCSD(T) methodologies: insights into decomposition mechanism.

PubMed

Molt, Robert W; Watson, Thomas; Lotrich, Victor F; Bartlett, Rodney J

2011-02-10

The geometries, harmonic frequencies, elec-tronic excitation levels, and energetic orderings of various conformers of RDX have been computed at the ab initio MP2 and CCSD(T) levels, providing more reliable results than have been previously obtained. We observe that the various local minimum-energy conformers are all competitive for being the absolute minimum and that, at reasonable temperatures, several conformers will appreciably contribute to the population of RDX. As a result, we have concluded that any mechanistic study to investigate thermal decomposition can reasonably begin from any one of the cyclohexane conformers of RDX. As such, it is necessary to consider the transition states for each RDX conformer to gauge what the activation energy is. Homolytic bond dissociation has long been speculated to be critical to detonation; we report here the most accurate estimates of homolytic BDEs yet calculated, likely to be accurate within 3 kcal mol(-1). The differences in energy for homolytic BDEs among all the possible RDR conformers are again small, such that most all of the conformers can reasonably be speculated as the next step in the mechanism starting from the RDR radical.

Theoretical characterization of the minimum energy path for hydrogen atom addition to N2 - Implications for the unimolecular lifetime of HN2

NASA Technical Reports Server (NTRS)

Walch, Stephen P.; Duchovic, Ronald J.; Rohlfing, Celeste Mcmichael

1989-01-01

Results are reported from CASSCF externally contracted CI ab initio computations of the minimum-energy path for the addition of H to N2. The theoretical basis and numerical implementation of the computations are outlined, and the results are presented in extensive tables and graphs and characterized in detail. The zero-point-corrected barrier for HN2 dissociation is estimated as 8.5 kcal/mol, and the lifetime of the lowest-lying quasi-bound vibrational state of HN2 is found to be between 88 psec and 5.8 nsec (making experimental observation of this species very difficult).

Challenging the cosmological constant

NASA Astrophysics Data System (ADS)

Kaloper, Nemanja

2007-09-01

We outline a dynamical dark energy scenario whose signatures may be simultaneously tested by astronomical observations and laboratory experiments. The dark energy is a field with slightly sub-gravitational couplings to matter, a logarithmic self-interaction potential with a scale tuned to ˜10 eV, as is usual in quintessence models, and an effective mass m influenced by the environmental energy density. Its forces may be suppressed just below the current bounds by the chameleon-like mimicry, whereby only outer layers of mass distributions, of thickness 1/m, give off appreciable long range forces. After inflation and reheating, the field is relativistic, and attains a Planckian expectation value before Hubble friction freezes it. This can make gravity in space slightly stronger than on Earth. During the matter era, interactions with nonrelativistic matter dig a minimum close to the Planck scale. However, due to its sub-gravitational matter couplings the field will linger away from this minimum until the matter energy density dips below ˜10 eV. Then it starts to roll to the minimum, driving a period of cosmic acceleration. Among the signatures of this scenario may be dark energy equation of state w≠-1, stronger gravity in dilute mediums, that may influence BBN and appear as an excess of dark matter, and sub-millimeter corrections to Newton's law, close to the present laboratory limits.

Stellar fibril magnetic systems. I - Reduced energy state

NASA Technical Reports Server (NTRS)

Parker, E. N.

1984-01-01

The remarkable fibril structure of the magnetic fields at the surface of the sun (with fibrils compressed to 1,000-2,000 gauss) lies outside existing statistical theories of magnetohydrodynamic turbulence. The total energy of the fibril field is enhanced by a factor of more than 100 above the energy for the mean field in a continuum state. The magnetic energy density within a fibril is of the order of 100 times the local kinetic energy density, so that no simple application of equipartition principles is possible. It is pointed out that the total energy of the atmosphere (thermal + gravitational + magnetic) is reduced by the fibril state of the field by avoiding the magnetic inhibition of the convective overturning, suggesting that the formation of the observed intense fibril state may be in response to the associated energy reduction. Calculation of the minimum total energy of a polytropic atmosphere permeated by magnetic fibrils yields theoretical fibril fields of the order of 1-5 kilogauss when characteristics appropriate to the solar convective zone are introduced, in rough agreement with the actual fields of 1-2 kilogauss. The polytrope model, although crude, establishes that a large reduction in total energy is made possible by the fibril state.

Photoinduced intramolecular charge transfer (ICT) reaction in trans-methyl p-(dimethylamino) cinnamate: A combined fluorescence measurement and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Chakraborty, Amrita; Kar, Samiran; Guchhait, Nikhil

2006-01-01

The photophysical behaviour of trans-methyl p-(dimethylamino) cinnamate ( t-MDMAC) donor-acceptor system has been investigated by steady-state absorption and emission spectroscopy and quantum chemical calculations. The molecule t-MDMAC shows an emission from the locally excited state in non-polar solvents. In addition to weak local emission, a strong solvent dependent red shifted fluorescence in polar aprotic solvents is attributed to highly polar intramolecular charge transfer state. However, the formation of hydrogen-bonded clusters with polar protic solvents has been suggested from a linear correlation between the observed red shifted fluorescence band maxima with hydrogen bonding parameters ( α). Calculations by ab initio and density functional theory show that the lone pair electron at nitrogen center is out of plane of the benzene ring in the global minimum ground state structure. In the gas phase, a potential energy surface along the twist coordinate at the donor (-NMe 2) and acceptor (-CH = CHCOOMe) sites shows stabilization of S 1 state and destabilization S 2 and S 0 states. A similar potential energy calculation along the twist coordinate in acetonitrile solvent using non-equilibrium polarized continuum model also shows more stabilization of S 1 state relative to other states and supports solvent dependent red shifted emission properties. In all types of calculations it is found that the nitrogen lone pair is delocalized over the benzene ring in the global minimum ground state and is localized on the nitrogen centre at the 90° twisted configuration. The S 1 energy state stabilization along the twist coordinate at the donor site and localized nitrogen lone pair at the perpendicular configuration support well the observed dual fluorescence in terms of proposed twisted intramolecular charge transfer (TICT) model.

Organic semiconductor density of states controls the energy level alignment at electrode interfaces

PubMed Central

Oehzelt, Martin; Koch, Norbert; Heimel, Georg

2014-01-01

Minimizing charge carrier injection barriers and extraction losses at interfaces between organic semiconductors and metallic electrodes is critical for optimizing the performance of organic (opto-) electronic devices. Here, we implement a detailed electrostatic model, capable of reproducing the alignment between the electrode Fermi energy and the transport states in the organic semiconductor both qualitatively and quantitatively. Covering the full phenomenological range of interfacial energy level alignment regimes within a single, consistent framework and continuously connecting the limiting cases described by previously proposed models allows us to resolve conflicting views in the literature. Our results highlight the density of states in the organic semiconductor as a key factor. Its shape and, in particular, the energy distribution of electronic states tailing into the fundamental gap is found to determine both the minimum value of practically achievable injection barriers as well as their spatial profile, ranging from abrupt interface dipoles to extended band-bending regions. PMID:24938867

Proton Fluxes Measured by the PAMELA Experiment from the Minimum to the Maximum Solar Activity for Solar Cycle 24

NASA Astrophysics Data System (ADS)

Martucci, M.; Munini, R.; Boezio, M.; Di Felice, V.; Adriani, O.; Barbarino, G. C.; Bazilevskaya, G. A.; Bellotti, R.; Bongi, M.; Bonvicini, V.; Bottai, S.; Bruno, A.; Cafagna, F.; Campana, D.; Carlson, P.; Casolino, M.; Castellini, G.; De Santis, C.; Galper, A. M.; Karelin, A. V.; Koldashov, S. V.; Koldobskiy, S.; Krutkov, S. Y.; Kvashnin, A. N.; Leonov, A.; Malakhov, V.; Marcelli, L.; Marcelli, N.; Mayorov, A. G.; Menn, W.; Mergè, M.; Mikhailov, V. V.; Mocchiutti, E.; Monaco, A.; Mori, N.; Osteria, G.; Panico, B.; Papini, P.; Pearce, M.; Picozza, P.; Ricci, M.; Ricciarini, S. B.; Simon, M.; Sparvoli, R.; Spillantini, P.; Stozhkov, Y. I.; Vacchi, A.; Vannuccini, E.; Vasilyev, G.; Voronov, S. A.; Yurkin, Y. T.; Zampa, G.; Zampa, N.; Potgieter, M. S.; Raath, J. L.

2018-02-01

Precise measurements of the time-dependent intensity of the low-energy (<50 GeV) galactic cosmic rays (GCRs) are fundamental to test and improve the models that describe their propagation inside the heliosphere. In particular, data spanning different solar activity periods, i.e., from minimum to maximum, are needed to achieve comprehensive understanding of such physical phenomena. The minimum phase between solar cycles 23 and 24 was peculiarly long, extending up to the beginning of 2010 and followed by the maximum phase, reached during early 2014. In this Letter, we present proton differential spectra measured from 2010 January to 2014 February by the PAMELA experiment. For the first time the GCR proton intensity was studied over a wide energy range (0.08–50 GeV) by a single apparatus from a minimum to a maximum period of solar activity. The large statistics allowed the time variation to be investigated on a nearly monthly basis. Data were compared and interpreted in the context of a state-of-the-art three-dimensional model describing the GCRs propagation through the heliosphere.

Irreversibility and entropy production in transport phenomena, III—Principle of minimum integrated entropy production including nonlinear responses

NASA Astrophysics Data System (ADS)

Suzuki, Masuo

2013-01-01

A new variational principle of steady states is found by introducing an integrated type of energy dissipation (or entropy production) instead of instantaneous energy dissipation. This new principle is valid both in linear and nonlinear transport phenomena. Prigogine’s dream has now been realized by this new general principle of minimum “integrated” entropy production (or energy dissipation). This new principle does not contradict with the Onsager-Prigogine principle of minimum instantaneous entropy production in the linear regime, but it is conceptually different from the latter which does not hold in the nonlinear regime. Applications of this theory to electric conduction, heat conduction, particle diffusion and chemical reactions are presented. The irreversibility (or positive entropy production) and long time tail problem in Kubo’s formula are also discussed in the Introduction and last section. This constitutes the complementary explanation of our theory of entropy production given in the previous papers (M. Suzuki, Physica A 390 (2011) 1904 and M. Suzuki, Physica A 391 (2012) 1074) and has given the motivation of the present investigation of variational principle.

Solar-Cycle Variability of Magnetosheath Fluctuations at Earth and Venus

NASA Astrophysics Data System (ADS)

Dwivedi, N. K.; Narita, Y.; Kovacs, P.

2014-12-01

The magnetosheath is a region between the bow-shock and magnetopause and the magnetosheath plasma is mostly in the turbulent state. In the present investigation we put an effort to closely examine the magnetosheath fluctuations dependency on the solar-cycles (solar-maximum and solar minimum) at the magnetized planetary body (Earth) and their comparison with the un-magnetized planetary body (Venus) for the solar minimum. We use the CLUSTER FGM data for the solar-maximum (2001-2002), solar-minimum (2006-2008) and Venus fluxgate magnetometer data for the solar-minimum (2006-2008) to perform a comparative statistical study on the energy spectra and probability density function (PDF) and asses the spectral features of the magnetic fluctuations of the both planetary bodies. In the comparison we study the relation between the inertial ranges of the spectra and the temporal scales of non-Gaussian magnetic fluctuations derived from PDF analyses. The first can refer to turbulent cascade dynamics, while the latter may indicate intermittency. We first transformed the magnetic field data into mean field aligned coordinate system with respect to the large-scale magnetic field direction and then after we compute the power spectral density with the help of Welch algorithm. The computed energy spectra of Earth's magnetosheath show a moderate variability with the solar-cycles and have a broader inertial range. However the estimated energy spectra for the solar-minimum at Venus give the clear evidence of the existence of the break point in the vicinity of the ion gyroradius. After the break-point the energy spectra become steeper and show a distinctive spectral scales which is interpreted as the realization of the begging of the energy cascade. We also briefly address the influence of turbulence on the plasma transport and wave dynamics responsible for the spectral break and predict spectral features of the energy spectra for the solar-maximum at Venus based on the results obtained for the solar-minimum. The research leading to these results has received funding from the European Community's Seventh Framework Programme ([FP7/2007-2013]) under grant agreement number 313038/STORM.

Photoionization of NaK molecule with a double-well potential in femtosecond pump probe pulse laser fields

NASA Astrophysics Data System (ADS)

Yu, Jie; Wang, Sen-Ming; Yuan, Kai-Jun; Cong, Shu-Lin

2006-09-01

The method of time-dependent quantum wave packet dynamics is used to calculate the femtosecond pump-probe photoelectron spectra and study the wave packet dynamic processes of the double-minimum potential state 61Σ+ of NaK in intense laser fields. The evolutions of the wave packet and the photoelectron energy spectra with time and internuclear distance are described in detail. The wave packet dynamic information of the 61Σ+ state can be extracted from the photoelectron energy spectra.

Synthesis of a metal oxide with a room-temperature photoreversible phase transition.

PubMed

Ohkoshi, Shin-Ichi; Tsunobuchi, Yoshihide; Matsuda, Tomoyuki; Hashimoto, Kazuhito; Namai, Asuka; Hakoe, Fumiyoshi; Tokoro, Hiroko

2010-07-01

Photoinduced phase-transition materials, such as chalcogenides, spin-crossover complexes, photochromic organic compounds and charge-transfer materials, are of interest because of their application to optical data storage. Here we report a photoreversible metal-semiconductor phase transition at room temperature with a unique phase of Ti(3)O(5), lambda-Ti(3)O(5). lambda-Ti(3)O(5) nanocrystals are made by the combination of reverse-micelle and sol-gel techniques. Thermodynamic analysis suggests that the photoinduced phase transition originates from a particular state of lambda-Ti(3)O(5) trapped at a thermodynamic local energy minimum. Light irradiation causes reversible switching between this trapped state (lambda-Ti(3)O(5)) and the other energy-minimum state (beta-Ti(3)O(5)), both of which are persistent phases. This is the first demonstration of a photorewritable phenomenon at room temperature in a metal oxide. lambda-Ti(3)O(5) satisfies the operation conditions required for a practical optical storage system (operational temperature, writing data by short wavelength light and the appropriate threshold laser power).

10 CFR 440.16 - Minimum program requirements.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 3 2014-01-01 2014-01-01 false Minimum program requirements. 440.16 Section 440.16 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION WEATHERIZATION ASSISTANCE FOR LOW-INCOME PERSONS § 440.16 Minimum...) Families with children; (4) High residential energy users; and (5) Households with a high energy burden. (c...

10 CFR 440.16 - Minimum program requirements.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 3 2012-01-01 2012-01-01 false Minimum program requirements. 440.16 Section 440.16 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION WEATHERIZATION ASSISTANCE FOR LOW-INCOME PERSONS § 440.16 Minimum...) Families with children; (4) High residential energy users; and (5) Households with a high energy burden. (c...

10 CFR 440.16 - Minimum program requirements.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 3 2013-01-01 2013-01-01 false Minimum program requirements. 440.16 Section 440.16 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION WEATHERIZATION ASSISTANCE FOR LOW-INCOME PERSONS § 440.16 Minimum...) Families with children; (4) High residential energy users; and (5) Households with a high energy burden. (c...

Landscape Encodings Enhance Optimization

PubMed Central

Klemm, Konstantin; Mehta, Anita; Stadler, Peter F.

2012-01-01

Hard combinatorial optimization problems deal with the search for the minimum cost solutions (ground states) of discrete systems under strong constraints. A transformation of state variables may enhance computational tractability. It has been argued that these state encodings are to be chosen invertible to retain the original size of the state space. Here we show how redundant non-invertible encodings enhance optimization by enriching the density of low-energy states. In addition, smooth landscapes may be established on encoded state spaces to guide local search dynamics towards the ground state. PMID:22496860

Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate

PubMed Central

Altavilla, Salvatore F.; Segarra-Martí, Javier; Nenov, Artur; Conti, Irene; Rivalta, Ivan; Garavelli, Marco

2015-01-01

The photophysics and photochemistry of water-solvated guanine monophosphate (GMP) are here characterized by means of a multireference quantum-chemical/molecular mechanics theoretical approach (CASPT2//CASSCF/AMBER) in order to elucidate the main photo-processes occurring upon UV-light irradiation. The effect of the solvent and of the phosphate group on the energetics and structural features of this system are evaluated for the first time employing high-level ab initio methods and thoroughly compared to those in vacuo previously reported in the literature and to the experimental evidence to assess to which extent they influence the photoinduced mechanisms. Solvated electronic excitation energies of solvated GMP at the Franck-Condon (FC) region show a red shift for the ππ* La and Lb states, whereas the energy of the oxygen lone-pair nπ* state is blue-shifted. The main photoinduced decay route is promoted through a ring-puckering motion along the bright lowest-lying La state toward a conical intersection (CI) with the ground state, involving a very shallow stationary point along the minimum energy pathway in contrast to the barrierless profile found in gas-phase, the point being placed at the end of the minimum energy path (MEP) thus endorsing its ultrafast deactivation in accordance with time-resolved transient and photoelectron spectroscopy experiments. The role of the nπ* state in the solvated system is severely diminished as the crossings with the initially populated La state and also with the Lb state are placed too high energetically to partake prominently in the deactivation photo-process. The proposed mechanism present in solvated and in vacuo DNA/RNA chromophores validates the intrinsic photostability mechanism through CI-mediated non-radiative processes accompanying the bright excited-state population toward the ground state and subsequent relaxation back to the FC region. PMID:25941671

Potential energy surfaces of the low-lying electronic states of the Li + LiCs system

NASA Astrophysics Data System (ADS)

Jasik, P.; Kilich, T.; Kozicki, J.; Sienkiewicz, J. E.

2018-03-01

Ab initio quantum chemistry calculations are performed for the mixed alkali triatomic system. Global minima of the ground and first excited doublet states of the trimer are found and Born-Oppenheimer potential energy surfaces of the Li atom interacting with the LiCs molecule were calculated for these states. The lithium atom is placed at various distances and bond angles from the lithium-caesium dimer. Three-body nonadditive forces of the Li2Cs molecule in the global minimum are investigated. Dimer-atom interactions are found to be strongly attractive and may be important in the experiments, particularly involving cold alkali polar dimers.

Passenger Vessel Damage Stability Study for 1990 SOLAS Amendments. Volume 2. Appendix B.

DOT National Transportation Integrated Search

1994-09-01

The application of new damage stability requirements in the 1990 Safety of Life at Sea (SOLAS) amendments to the United States domestic passenger fleet is investigated. The amendments specify new minimums for positive range, righting energy, and down...

Passenger vessel damage stability study for the 1990 SOLAS amendments, volume 1

DOT National Transportation Integrated Search

1994-09-01

The application of new damage stability requirements in the 1990 Safety of Life at Sea (SOLAS) amendments to the United States domestic passenger fleet is investigated. The amendments specify new minimums for positive range, righting energy, and down...

Entanglement in a spin- s antiferromagnetic Heisenberg chain

NASA Astrophysics Data System (ADS)

Hao, Xiang; Zhu, Shiqun

2005-10-01

The entanglement in a general Heisenberg antiferromagnetic chain of arbitrary spin- s is investigated. The entanglement is witnessed by the thermal energy which equals the minimum energy of any separable state. There is a characteristic temperature below that an entangled thermal state exists. The characteristic temperature for thermal entanglement is increased with spin s . When the total number of lattice is increased, the characteristic temperature decreases and then approaches a constant. This effect shows that the thermal entanglement can be detected in a real solid state system of larger number of lattices for finite temperature. The comparison of negativity and entanglement witness is obtained from the separability of the unentangled states. It is found that the thermal energy provides a sufficient condition for the existence of the thermal entanglement in a spin- s antiferromagnetic Heisenberg chain.

Breathers in systems with intrinsic and extrinsic nonlinearities

NASA Astrophysics Data System (ADS)

Cruzeiro-Hansson, L.; Eilbeck, J. C.; Marín, J. L.; Russell, F. M.

2000-08-01

We study the interplay between nonlinearity and localization in a model consisting of a quantum quasiparticle interacting with a nonlinear extended lattice. The isolated lattice can support discrete breathers, and the coupling of the quasiparticle to the lattice leads to localized quasiparticle states. Minimum energy states of the full system can have both a breather and a solitonic character. Excited states lead to interesting new phenomena, such as full breather states, which arise from the combination of intrinsic and extrinsic nonlinearity.

Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries

NASA Astrophysics Data System (ADS)

Harabuchi, Yu; Taketsugu, Tetsuya; Maeda, Satoshi

2017-04-01

We report a new approach to search for structures of minimum energy conical intersection (MECIs) automatically. Gradient projection (GP) method and single component artificial force induced reaction (SC-AFIR) method were combined in the present approach. As case studies, MECIs of benzene and naphthalene between their ground and first excited singlet electronic states (S0/S1-MECIs) were explored. All S0/S1-MECIs reported previously were obtained automatically. Furthermore, the number of force calculations was reduced compared to the one required in the previous search. Improved convergence in a step in which various geometrical displacements are induced by SC-AFIR would contribute to the cost reduction.

Transient low-barrier hydrogen bond in the photoactive state of green fluorescent protein.

PubMed

Nadal-Ferret, Marc; Gelabert, Ricard; Moreno, Miquel; Lluch, José M

2015-12-14

In this paper, we have analyzed the feasibility of spontaneous proton transfer in GFP at the Franck-Condon region directly after photoexcitation. Computation of a sizeable portion of the potential energy surface at the Franck-Condon region of A the structure shows the process of proton transfer to be unfavorable by 3 kcal mol(-1) in S1 if no further structural relaxation is permitted. The ground vibrational state is found to lie above the potential energy barrier of the proton transfer in both S0 and S1. Expectation values of the geometry reveal that the proton shared between the chromophore and W22, and the proton shared between Ser205 and Glu222 are very close to the center of the respective hydrogen bonds, giving support to the claim that the first transient intermediate detected after photoexcitation (I0*) has characteristics similar to those of a low-barrier hydrogen bond [Di Donato et al., Phys. Chem. Chem. Phys., 2012, 13, 16295]. A quantum dynamical calculation of the evolution in the excited state shows an even larger probability of finding those two protons close to the center compared to in the ground state, but no formation of the proton-transferred product is observed. A QM/MM photoactive state geometry optimization, initiated using a configuration obtained by taking the A minimum and moving the protons to the product side, yields a minimum energy structure with the protons transferred and in which the His148 residue is substantially closer to the now anionic chromophore. These results indicate that: (1) proton transfer is not possible if structural relaxation of the surroundings of the chromophore is prevented; (2) protons H1 and H3 especially are found very close to the point halfway between the donor and acceptor after photoexcitation when the zero-point energy is considered; (3) a geometrical parameter exists (the His148-Cro distance) under which the structure with the protons transferred is not a minimum, and that, if included, should lead to the fluorescing I* structure. The existence of an oscillating stationary state between the reactants and products of the triple proton transfer reaction can explain the dual emission reported for the I0* intermediate of wtGFP.

Refractive effects and Airy structure in inelastic 16O+12C rainbow scattering

NASA Astrophysics Data System (ADS)

Ohkubo, S.; Hirabayashi, Y.; Ogloblin, A. A.; Gloukhov, Yu. A.; Dem'yanova, A. S.; Trzaska, W. H.

2014-12-01

Inelastic 16O+12C rainbow scattering to the 2+ (4.44 MeV) state of 12C was measured at the incident energies, EL = 170, 181, 200, 260, and 281 MeV. A systematic analysis of the experimental angular distributions was performed using the coupled-channels method with an extended double folding potential derived from realistic wave functions for 12C and 16O calculated with a microscopic α cluster model and a finite-range density-dependent nucleon-nucleon force. The coupled-channels analysis of the measured inelastic-scattering data shows consistently some Airy-like structure in the inelastic-scattering cross sections for the first 2+ state of 12C, which is somewhat obscured and still not clearly visible in the measured data. The Airy minimum was identified from the analysis and the systematic energy evolution of the Airy structure was studied. The Airy minimum in inelastic scattering is found to be shifted backward compared with that in elastic scattering.

Liquid-vapor transition on patterned solid surfaces in a shear flow

NASA Astrophysics Data System (ADS)

Yao, Wenqi; Ren, Weiqing

2015-12-01

Liquids on a solid surface patterned with microstructures can exhibit the Cassie-Baxter (Cassie) state and the wetted Wenzel state. The transitions between the two states and the effects of surface topography, surface chemistry as well as the geometry of the microstructures on the transitions have been extensively studied in earlier work. However, most of these work focused on the study of the free energy landscape and the energy barriers. In the current work, we consider the transitions in the presence of a shear flow. We compute the minimum action path between the Wenzel and Cassie states using the minimum action method [W. E, W. Ren, and E. Vanden-Eijnden, Commun. Pure Appl. Math. 57, 637 (2004)]. Numerical results are obtained for transitions on a surface patterned with straight pillars. It is found that the shear flow facilitates the transition from the Wenzel state to the Cassie state, while it inhibits the transition backwards. The Wenzel state becomes unstable when the shear rate reaches a certain critical value. Two different scenarios for the Wenzel-Cassie transition are observed. At low shear rate, the transition happens via nucleation of the vapor phase at the bottom of the groove followed by its growth. At high shear rate, in contrary, the nucleation of the vapor phase occurs at the top corner of a pillar. The vapor phase grows in the direction of the flow, and the system goes through an intermediate metastable state before reaching the Cassie state.

Chemistry of Aviation Fuels

NASA Technical Reports Server (NTRS)

Knepper, Bryan; Hwang, Soon Muk; DeWitt, Kenneth J.

2004-01-01

Minimum ignition energies of various methanol/air mixtures were measured in a temperature controlled constant volume combustion vessel using a spark ignition method with a spark gap distance of 2 mm. The minimum ignition energies decrease rapidly as the mixture composition (equivalence ratio, Phi) changes from lean to stoichiometric, reach a minimum value, and then increase rather slowly with Phi. The minimum of the minimum ignition energy (MIE) and the corresponding mixture composition were determined to be 0.137 mJ and Phi = 1.16, a slightly rich mixture. The variation of minimum ignition energy with respect to the mixture composition is explained in terms of changes in reaction chemistry.

10 CFR 862.6 - Voluntary minimum altitude.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 4 2011-01-01 2011-01-01 false Voluntary minimum altitude. 862.6 Section 862.6 Energy DEPARTMENT OF ENERGY RESTRICTIONS ON AIRCRAFT LANDING AND AIR DELIVERY AT DEPARTMENT OF ENERGY NUCLEAR SITES... designated site. Applicable FAA prohibitions or restrictions take precedence over this voluntary minimum...

Heisenberg limit for displacements with semiclassical states

NASA Astrophysics Data System (ADS)

Luis, Alfredo

2004-04-01

We analyze the quantum limit to the sensitivity of the detection of small displacements. We focus on the case of free particles and harmonic oscillators as the systems experiencing the displacement. We show that the minimum displacement detectable is proportional to the inverse of the square root of the mean value of the energy in the state experiencing the displacement (Heisenberg limit). We present a measuring scheme that reaches this limit using semiclassical states. We examine the performance of this strategy under realistic practical conditions by computing the effect of imperfections such as losses and nonunit detection efficiencies. This analysis confirms the robustness of this measuring strategy by showing that the experimental imperfections can be suitably compensated by increasing the mean energy of the input state.

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

Liu Kun; Zhao Hongmei; Wang Caixia

Bromoiodomethane photodissociation in the low-lying excited states has been characterized using unrestricted Hartree-Fock, configuration-interaction-singles, and complete active space self-consistent field calculations with the SDB-aug-cc-pVTZ, aug-cc-pVTZ, and 3-21g** basis sets. According to the results of the vertical excited energies and oscillator strengths of these low-lying excited states, bond selectivity is predicted. Subsequently, the minimum energy paths of the first excited singlet state and the third excited state for the dissociation reactions were calculated using the complete active space self-consistent field method with 3-21g** basis set. Good agreement is found between the calculations and experimental data. The relationships of excitations, the electronicmore » structures at Franck-Condon points, and bond selectivity are discussed.« less

Recommendations on Model Fidelity for Wind Turbine Gearbox Simulations; NREL (National Renewable Energy Laboratory)

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

Keller, J.; Lacava, W.; Austin, J.

2015-02-01

This work investigates the minimum level of fidelity required to accurately simulate wind turbine gearboxes using state-of-the-art design tools. Excessive model fidelity including drivetrain complexity, gearbox complexity, excitation sources, and imperfections, significantly increases computational time, but may not provide a commensurate increase in the value of the results. Essential designparameters are evaluated, including the planetary load-sharing factor, gear tooth load distribution, and sun orbit motion. Based on the sensitivity study results, recommendations for the minimum model fidelities are provided.

10 CFR 862.6 - Voluntary minimum altitude.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Voluntary minimum altitude. 862.6 Section 862.6 Energy DEPARTMENT OF ENERGY RESTRICTIONS ON AIRCRAFT LANDING AND AIR DELIVERY AT DEPARTMENT OF ENERGY NUCLEAR SITES § 862.6 Voluntary minimum altitude. In addition to complying with all applicable FAA prohibitions or...

High Energy, Single-Mode, All-Solid-State Nd:YAG Laser

NASA Technical Reports Server (NTRS)

Prasad, Narasimha S.; Singh, Upendra N.; Hovis, Floyd

2006-01-01

In this paper, recent progress made in the design and development of an all-solid-state, single longitudinal mode, conductively cooled Nd:YAG laser operating at 1064 nm wavelength for UV lidar for ozone sensing applications is presented. Currently, this pump laser provides an output pulse energy of greater than 1.1 J/pulse at 50 Hz PRF and a pulsewidth of 22 ns. The spatial profile of the output beam is a rectangular super Gaussian. Electrical-to-optical system efficiency of greater than 7% and a minimum M(sup 2) value of less than 2 have been achieved.

Energy management of three-dimensional minimum-time intercept. [for aircraft flight optimization

NASA Technical Reports Server (NTRS)

Kelley, H. J.; Cliff, E. M.; Visser, H. G.

1985-01-01

A real-time computer algorithm to control and optimize aircraft flight profiles is described and applied to a three-dimensional minimum-time intercept mission. The proposed scheme has roots in two well known techniques: singular perturbations and neighboring-optimal guidance. Use of singular-perturbation ideas is made in terms of the assumed trajectory-family structure. A heading/energy family of prestored point-mass-model state-Euler solutions is used as the baseline in this scheme. The next step is to generate a near-optimal guidance law that will transfer the aircraft to the vicinity of this reference family. The control commands fed to the autopilot (bank angle and load factor) consist of the reference controls plus correction terms which are linear combinations of the altitude and path-angle deviations from reference values, weighted by a set of precalculated gains. In this respect the proposed scheme resembles neighboring-optimal guidance. However, in contrast to the neighboring-optimal guidance scheme, the reference control and state variables as well as the feedback gains are stored as functions of energy and heading in the present approach. Some numerical results comparing open-loop optimal and approximate feedback solutions are presented.

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

Baxter, V. D.; Rice, K.; Murphy, R.

Between October 2008 and May 2013 ORNL and ClimateMaster, Inc. (CM) engaged in a Cooperative Research and Development Agreement (CRADA) to develop a groundsource integrated heat pump (GS-IHP) system for the US residential market. A initial prototype was designed and fabricated, lab-tested, and modeled in TRNSYS (SOLAR Energy Laboratory, et al, 2010) to predict annual performance relative to 1) a baseline suite of equipment meeting minimum efficiency standards in effect in 2006 (combination of air-source heat pump (ASHP) and resistance water heater) and 2) a state-of-the-art (SOA) two-capacity ground-source heat pump with desuperheater water heater (WH) option (GSHPwDS). Predicted totalmore » annual energy savings, while providing space conditioning and water heating for a 2600 ft{sup 2} (242 m{sup 2}) house at 5 U.S. locations, ranged from 52 to 59%, averaging 55%, relative to the minimum efficiency suite. Predicted energy use for water heating was reduced 68 to 78% relative to resistance WH. Predicted total annual savings for the GSHPwDS relative to the same baseline averaged 22.6% with water heating energy use reduced by 10 to 30% from desuperheater contributions. The 1st generation (or alpha) prototype design for the GS-IHP was finalized in 2010 and field test samples were fabricated for testing by CM and by ORNL. Two of the alpha units were installed in 3700 ft{sup 2} (345 m{sup 2}) houses at the ZEBRAlliance site in Oak Ridge and field tested during 2011. Based on the steady-state performance demonstrated by the GS-IHPs it was projected that it would achieve >52% energy savings relative to the minimum efficiency suite at this specific site. A number of operational issues with the alpha units were identified indicating design changes needed to the system before market introduction could be accomplished. These were communicated to CM throughout the field test period. Based on the alpha unit test results and the diagnostic information coming from the field test experience, CM developed a 2nd generation (or beta) prototype in 2012. Field test verification units were fabricated and installed at the ZEBRAlliance site in Oak Ridge in May 2012 and at several sites near CM headquarters in Oklahoma. Field testing of the units continued through February 2013. Annual performance analyses of the beta unit (prototype 2) with vertical well ground heat exchangers (GHX) in 5 U.S. locations predict annual energy savings of 57% to 61%, averaging 59% relative to the minimum efficiency suite and 38% to 56%, averaging 46% relative to the SOA GSHPwDS. Based on the steady-state performance demonstrated by the test units it was projected that the 2nd generation units would achieve ~58% energy savings relative to the minimum efficiency suite at the Zebra Alliance site with horizontal GHX. A new product based on the beta unit design was announced by CM in 2012 – the Trilogy 40® Q-mode™ (http://cmdealernet.com/trilogy_40.html). The unit was formally introduced in a March 2012 press release (see Appendix A) and was available for order beginning in December 2012.« less

Electron-impact electronic-state excitation of para-benzoquinone

NASA Astrophysics Data System (ADS)

Jones, D. B.; da Costa, R. F.; Kossoski, F.; Varella, M. T. do N.; Bettega, M. H. F.; Ferreira da Silva, F.; Limão-Vieira, P.; García, G.; Lima, M. A. P.; White, R. D.; Brunger, M. J.

2018-03-01

Angle resolved electron energy loss spectra (EELS) for para-benzoquinone (C6H4O2) have been recorded for incident electron energies of 20, 30, and 40 eV. Measured differential cross sections (DCSs) for electronic band features, composed of a combination of energetically unresolved electronic states, are subsequently derived from those EELS. Where possible, the obtained DCSs are compared with those calculated using the Schwinger multichannel method with pseudopotentials. These calculations were performed using a minimum orbital basis single configuration interaction framework at the static exchange plus polarisation level. Here, quite reasonable agreement between the experimental cross sections and the theoretical cross sections for the summation of unresolved states was observed.

Excited state conformational dynamics in carotenoids: dark intermediates and excitation energy transfer.

PubMed

Beck, Warren F; Bishop, Michael M; Roscioli, Jerome D; Ghosh, Soumen; Frank, Harry A

2015-04-15

A consideration of the excited state potential energy surfaces of carotenoids develops a new hypothesis for the nature of the conformational motions that follow optical preparation of the S2 (1(1)Bu(+)) state. After an initial displacement from the Franck-Condon geometry along bond length alternation coordinates, it is suggested that carotenoids pass over a transition-state barrier leading to twisted conformations. This hypothesis leads to assignments for several dark intermediate states encountered in femtosecond spectroscopic studies. The Sx state is assigned to the structure reached upon the onset of torsional motions near the transition state barrier that divides planar and twisted structures on the S2 state potential energy surface. The X state, detected recently in two-dimensional electronic spectra, corresponds to a twisted structure well past the barrier and approaching the S2 state torsional minimum. Lastly, the S(∗) state is assigned to a low lying S1 state structure with intramolecular charge transfer character (ICT) and a pyramidal conformation. It follows that the bent and twisted structures of carotenoids that are found in photosynthetic light-harvesting proteins yield excited-state structures that favor the development of an ICT character and optimized energy transfer yields to (bacterio)chlorophyll acceptors. Copyright © 2015 Elsevier Inc. All rights reserved.

Estimation of merchantable bole volume and biomass above sawlog top in the National Forest inventory of the United States

Treesearch

Grant M. Domke; Christopher M. Oswalt; Christopher W. Woodall; Jeffery A. Turner

2013-01-01

Emerging markets for small-diameter roundwood along with a renewed interest in forest biomass for energy have created a need for estimates of merchantable biomass above the minimum sawlog top diameter for timber species in the national forest inventory of the United States. The Forest Inventory and Analysis (FIA) program of the USDA Forest Service recently adopted the...

Nuclear energy strategy to preserve the industrial base into the twenty-first century. Research report, August 1992-April 1993

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

Naughton, R.J.

1993-04-01

The National Energy Strategy of 1991/1992 provides only the broadest of Outlines for a strategy to ensure a viable nuclear energy generation capability for electrical power. The FY 93 and FY 94 federal defense budgets provide minimum support to maintain a nuclear powered shipbuilding capability within the United States. These two industries are closely related and are vital strategic assets. The United States must implement a more comprehensive strategy to Preserve the core design and production technologies of the nuclear power industry. This paper examines the background of both the commercial nuclear and nuclear shipbuilding industries, then proposes modifications tomore » the National Energy Strategy and the Defense Department procurement strategy to save these industries.« less

Interference of interchromophoric energy-transfer pathways in π-conjugated macrocycles

DOE PAGES

Alfonso Hernandez, Laura; Nelson, Tammie Renee; Gelin, Maxim F.; ...

2016-11-10

The interchromophoric energy-transfer pathways between weakly coupled units in a π-conjugated phenylene–ethynylene macrocycle and its half-ring analogue have been investigated using the nonadiabatic excited-state molecular dynamics approach. To track the flow of electronic transition density between macrocycle units, we formulate a transition density flux analysis adapted from the statistical minimum flow method previously developed to investigate vibrational energy flow. Following photoexcitation, transition density is primarily delocalized on two chromophore units and the system undergoes ultrafast energy transfer, creating a localized excited state on a single unit. In the macrocycle, distinct chromophore units donate transition density to a single acceptor unitmore » but do not interchange transition density among each other. We find that energy transfer in the macrocycle is slower than in the corresponding half ring because of the presence of multiple interfering energy-transfer pathways. Finally, simulation results are validated by modeling the fluorescence anisotropy decay.« less

75 FR 54131 - Updating State Residential Building Energy Efficiency Codes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-03

... and 95 degrees F for heating (for heat pumps), the 2000 IECC insulation requirement for supply ducts in unconditioned spaces is R-5 (minimum) for nearly all cases. Insulation required by the 2000 IECC... Duct Insulation Requirements Duct insulation requirements generally increased in the 2003 IECC. The...

Longitudinal DXA studies: minimum scanning interval for pediatric assessment of body fat

USDA-ARS?s Scientific Manuscript database

The increased prevalence of obesity in the United States has led to the increased use of Dual-energy X-ray absorptiometry (DXA) for assessment of body fat (TBF). The importance of early intervention has focused attention on pediatric populations. We used DXA precision analyses to determine suitable ...

Applications of an Energy Transfer Model to Three Problems in Planetary Regoliths: The Solid-State Greenhouse, Thermal Beaming, and Emittance Spectra

NASA Technical Reports Server (NTRS)

Hapke, Bruce

1996-01-01

Several problems of interest in planetary infrared remote sensing are investigated using a new radiative-conductive model of energy transfer in regoliths: the solid-state greenhouse effect, thermal beaming, and reststrahlen spectra. The results of the analysis are as follows: (1) The solid-state greenhouse effect is self-limiting to a rise of a few tens of degrees in bodies of the outer solar system. (2) Non-Lambertian directional emissivity can account for only about 20% of the observed thermal beaming factor. The remainder must have another cause, presumably surface roughness effects. (3) The maximum in a reststrahlen emissivity spectrum does not occur exactly at the Christiansen wavelength where, by definition, the real part of the refractive index equals one, but rather at the first transition minimum in reflectance associated with the transition from particle scattering being dominated by volume scattering to that dominated by strong surface scattering. The transparency feature is at the second transition minimum and does not require the presence of a second band at longer wavelength for its occurance. Subsurface temperature gradients have only a small effect on emissivity bands.

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

DOE PAGES

Xu, Xuefei; Zheng, Jingjing; Yang, Ke R.; ...

2014-10-27

We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The calculations are based on full-dimensional anchor-points reactive potential surfaces and state couplings fit to electronic structure calculations including dynamical correlation with an augmented correlation-consistent polarized valence double-ζ basis set. The calculations successfully reproduce the experimentally observed bimodal character of the total kinetic energy release spectra and confirm the interpretation of the most recent experiments that the photodissociation process is dominated by tunneling. Analysis of the trajectories uncovers an unexpected dissociation pathway for one quantum excitation of the O–H stretching mode of the S 1more » state, namely, tunneling in a coherent mixture of states starting in a smaller R OH (~0.9–1.0 Å) region than has previously been invoked. The simulations also show that most trajectories do not pass close to the S 1–S 2 conical intersection (they have a minimum gap greater than 0.6 eV), they provide statistics on the out-of-plane angles at the locations of the minimum energy adiabatic gap, and they reveal information about which vibrational modes are most highly activated in the products.« less

Design of RF energy harvesting platforms for power management unit with start-up circuits

NASA Astrophysics Data System (ADS)

Costanzo, Alessandra; Masotti, Diego

2013-12-01

In this contribution we discuss an unconventional rectifier design dedicated to RF energy harvesting from ultra-low sources, such as ambient RF sources which are typically of the order of few to few tens of μW. In such conditions unsuccessful results may occur if the rectenna is directly connected to its actual load since either the minimum power or the minimum activation voltage may not be simultaneously available. For this reason a double-branch rectifier topology is considered for the power management unit (PMU), instead of traditional single-branch one. The new PMU, interposed between the rectenna and application circuits, allows the system to operate with significantly lower input power with respect to the traditional solution, while preserving efficiency during steady-state power conversion.

How Methylation Modifies the Photophysics of the Native All- trans-Retinal Protonated Schiff Base: A CASPT2/MD Study in Gas Phase and in Methanol.

PubMed

Barata-Morgado, Rute; Sánchez, M Luz; Muñoz-Losa, Aurora; Martín, M Elena; Olivares Del Valle, Francisco J; Aguilar, Manuel A

2018-03-22

A comparison between the free-energy surfaces of the all- trans-retinal protonated Schiff base (RPSB) and its 10-methylated derivative in gas phase and methanol solution is performed at CASSCF//CASSCF and CASPT2//CASSCF levels. Solvent effects were included using the average solvent electrostatic potential from molecular dynamics method. This is a QM/MM (quantum mechanics/molecular mechanics) method that makes use of the mean field approximation. It is found that the methyl group bonded to C10 produces noticeable changes in the solution free-energy profile of the S 1 excited state, mainly in the relative stability of the minimum energy conical intersections (MECIs) with respect to the Franck-Condon (FC) point. The conical intersections yielding the 9- cis and 11- cis isomers are stabilized while that yielding the 13- cis isomer is destabilized; in fact, it becomes inaccessible by excitation to S 1 . Furthermore, the planar S 1 minimum is not present in the methylated compound. The solvent notably stabilizes the S 2 excited state at the FC geometry. Therefore, if the S 2 state has an effect on the photoisomerization dynamics, it must be because it permits the RPSB population to branch around the FC point. All these changes combine to speed up the photoisomerization in the 10-methylated compound with respect to the native compound.

Alpha particle condensation in {sup 12}C and nuclear rainbow scattering

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

Ohkubo, S.; Hirabayashi, Y.

2008-05-12

It is shown that the large radius of the Hoyle state of {sup 12}C with a dilute density distribution in an {alpha} particle condensate can be clearly seen in the shift of the rainbow angle (therefore the Airy minimum) to a larger angle in {alpha}+{sup 12}C rainbow scattering at the high energy region and prerainbow oscillations in {sup 3}He+{sup 12}C scattering at the lower energy region.

Analytical investigations in aircraft and spacecraft trajectory optimization and optimal guidance

NASA Technical Reports Server (NTRS)

Markopoulos, Nikos; Calise, Anthony J.

1995-01-01

A collection of analytical studies is presented related to unconstrained and constrained aircraft (a/c) energy-state modeling and to spacecraft (s/c) motion under continuous thrust. With regard to a/c unconstrained energy-state modeling, the physical origin of the singular perturbation parameter that accounts for the observed 2-time-scale behavior of a/c during energy climbs is identified and explained. With regard to the constrained energy-state modeling, optimal control problems are studied involving active state-variable inequality constraints. Departing from the practical deficiencies of the control programs for such problems that result from the traditional formulations, a complete reformulation is proposed for these problems which, in contrast to the old formulation, will presumably lead to practically useful controllers that can track an inequality constraint boundary asymptotically, and even in the presence of 2-sided perturbations about it. Finally, with regard to s/c motion under continuous thrust, a thrust program is proposed for which the equations of 2-dimensional motion of a space vehicle in orbit, viewed as a point mass, afford an exact analytic solution. The thrust program arises under the assumption of tangential thrust from the costate system corresponding to minimum-fuel, power-limited, coplanar transfers between two arbitrary conics. The thrust program can be used not only with power-limited propulsion systems, but also with any propulsion system capable of generating continuous thrust of controllable magnitude, and, for propulsion types and classes of transfers for which it is sufficiently optimal the results of this report suggest a method of maneuvering during planetocentric or heliocentric orbital operations, requiring a minimum amount of computation; thus uniquely suitable for real-time feedback guidance implementations.

A Novel Intrinsic Interface State Controlled by Atomic Stacking Sequence at Interfaces of SiC/SiO2.

PubMed

Matsushita, Yu-Ichiro; Oshiyama, Atsushi

2017-10-11

On the basis of ab initio total-energy electronic-structure calculations, we find that electron states localized at the SiC/SiO 2 interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk conduction-band minimum (CBM) of SiC, being sensitive to the sequence of atomic bilayers in SiC near the interface. These new interface states unrecognized in the past are due to the peculiar characteristics of the CBM states that are distributed along the crystallographic channels. We also find that the electron doping modifies the energetics among the different stacking structures. Implication for performance of electron devices fabricated on different SiC surfaces is discussed.

A theoretical study of bond selective photochemistry in CH2BrI

NASA Astrophysics Data System (ADS)

Liu, Kun; Zhao, Hongmei; Wang, Caixia; Zhang, Aihua; Ma, Siyu; Li, Zonghe

2005-01-01

Bromoiodomethane photodissociation in the low-lying excited states has been characterized using unrestricted Hartree-Fock, configuration-interaction-singles, and complete active space self-consistent field calculations with the SDB-aug-cc-pVTZ, aug-cc-pVTZ, and 3-21g** basis sets. According to the results of the vertical excited energies and oscillator strengths of these low-lying excited states, bond selectivity is predicted. Subsequently, the minimum energy paths of the first excited singlet state and the third excited state for the dissociation reactions were calculated using the complete active space self-consistent field method with 3-21g** basis set. Good agreement is found between the calculations and experimental data. The relationships of excitations, the electronic structures at Franck-Condon points, and bond selectivity are discussed.

Sensitivity of the nuclear deformability and fission barriers to the equation of state

NASA Astrophysics Data System (ADS)

Seif, W. M.; Anwer, Hisham

2018-07-01

The model-dependent analysis of the fission data impacts the extracted fission-related quantities, which are not directly observables, such as the super- and hyperdeformed isomeric states and their energies. We investigated the model dependence of the deformability of a nucleus and its fission barriers on the nuclear equation of state. Within the microscopic-macroscopic model based on a large number of Skyrme nucleon-nucleon interactions, the total energy surfaces and the double-humped fission barrier of 230Th are calculated in a multidimensional deformation space. In addition to the ground-state (GS) and the superdeformed (SD) minima, all the investigated forces yielded a hyperdeformed (HD) minimum. The contour map of the shell-plus-pairing energy clearly displayed the three minima. We found that the GS binding energy and the deformation energy of the different deformation modes along the fission path increase with the incompressibility coefficient K0, while the fission barrier heights and the excitation energies of the SD and HD modes decrease with it. Conversely, the surface-energy coefficient asurf, the symmetry-energy, and its density-slope parameter decrease the GS energy and the deformation energies, but increase the fission barrier heights and the excitation energies. The obtained deformation parameters of the different deformation modes exhibit almost independence on K0, and on the symmetry-energy and its density-slope. The principle deformation parameters of the SD and HD isomeric states tend to decrease with asurf.

Identification of ground-state spin ordering in antiferromagnetic transition metal oxides using the Ising model and a genetic algorithm

PubMed Central

Lee, Kyuhyun; Youn, Yong; Han, Seungwu

2017-01-01

Abstract We identify ground-state collinear spin ordering in various antiferromagnetic transition metal oxides by constructing the Ising model from first-principles results and applying a genetic algorithm to find its minimum energy state. The present method can correctly reproduce the ground state of well-known antiferromagnetic oxides such as NiO, Fe2O3, Cr2O3 and MnO2. Furthermore, we identify the ground-state spin ordering in more complicated materials such as Mn3O4 and CoCr2O4. PMID:28458746

Hydrogen production econometric studies. [hydrogen and fossil fuels

NASA Technical Reports Server (NTRS)

Howell, J. R.; Bannerot, R. B.

1975-01-01

The current assessments of fossil fuel resources in the United States were examined, and predictions of the maximum and minimum lifetimes of recoverable resources according to these assessments are presented. In addition, current rates of production in quads/year for the fossil fuels were determined from the literature. Where possible, costs of energy, location of reserves, and remaining time before these reserves are exhausted are given. Limitations that appear to hinder complete development of each energy source are outlined.

Effect of corn stover compositional variability on minimum ethanol selling price (MESP).

PubMed

Tao, Ling; Templeton, David W; Humbird, David; Aden, Andy

2013-07-01

A techno-economic sensitivity analysis was performed using a National Renewable Energy Laboratory (NREL) 2011 biochemical conversion design model varying feedstock compositions. A total of 496 feedstock near infrared (NIR) compositions from 47 locations in eight US Corn Belt states were used as the inputs to calculate minimum ethanol selling price (MESP), ethanol yield (gallons per dry ton biomass feedstock), ethanol annual production, as well as total installed project cost for each composition. From this study, the calculated MESP is $2.20 ± 0.21 (average ± 3 SD) per gallon ethanol. Copyright © 2013. Published by Elsevier Ltd.

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

Alfonso Hernandez, Laura; Nelson, Tammie Renee; Gelin, Maxim F.

The interchromophoric energy-transfer pathways between weakly coupled units in a π-conjugated phenylene–ethynylene macrocycle and its half-ring analogue have been investigated using the nonadiabatic excited-state molecular dynamics approach. To track the flow of electronic transition density between macrocycle units, we formulate a transition density flux analysis adapted from the statistical minimum flow method previously developed to investigate vibrational energy flow. Following photoexcitation, transition density is primarily delocalized on two chromophore units and the system undergoes ultrafast energy transfer, creating a localized excited state on a single unit. In the macrocycle, distinct chromophore units donate transition density to a single acceptor unitmore » but do not interchange transition density among each other. We find that energy transfer in the macrocycle is slower than in the corresponding half ring because of the presence of multiple interfering energy-transfer pathways. Finally, simulation results are validated by modeling the fluorescence anisotropy decay.« less

Measurement of damping and temperature: Precision bounds in Gaussian dissipative channels

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

Monras, Alex; Illuminati, Fabrizio

2011-01-15

We present a comprehensive analysis of the performance of different classes of Gaussian states in the estimation of Gaussian phase-insensitive dissipative channels. In particular, we investigate the optimal estimation of the damping constant and reservoir temperature. We show that, for two-mode squeezed vacuum probe states, the quantum-limited accuracy of both parameters can be achieved simultaneously. Moreover, we show that for both parameters two-mode squeezed vacuum states are more efficient than coherent, thermal, or single-mode squeezed states. This suggests that at high-energy regimes, two-mode squeezed vacuum states are optimal within the Gaussian setup. This optimality result indicates a stronger form ofmore » compatibility for the estimation of the two parameters. Indeed, not only the minimum variance can be achieved at fixed probe states, but also the optimal state is common to both parameters. Additionally, we explore numerically the performance of non-Gaussian states for particular parameter values to find that maximally entangled states within d-dimensional cutoff subspaces (d{<=}6) perform better than any randomly sampled states with similar energy. However, we also find that states with very similar performance and energy exist with much less entanglement than the maximally entangled ones.« less

Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene

PubMed Central

Bang, Junhyeok; Meng, Sheng; Sun, Yi-Yang; West, Damien; Wang, Zhiguo; Gao, Fei; Zhang, S. B.

2013-01-01

Understanding and controlling of excited carrier dynamics is of fundamental and practical importance, particularly in photochemistry and solar energy applications. However, theory of energy relaxation of excited carriers is still in its early stage. Here, using ab initio molecular dynamics (MD) coupled with time-dependent density functional theory, we show a coverage-dependent energy transfer of photoexcited carriers in hydrogenated graphene, giving rise to distinctively different ion dynamics. Graphene with sparsely populated H is difficult to dissociate due to inefficient transfer of the excitation energy into kinetic energy of the H. In contrast, H can easily desorb from fully hydrogenated graphane. The key is to bring down the H antibonding state to the conduction band minimum as the band gap increases. These results can be contrasted to those of standard ground-state MD that predict H in the sparse case should be much less stable than that in fully hydrogenated graphane. Our findings thus signify the importance of carrying out explicit electronic dynamics in excited-state simulations. PMID:23277576

Longitudinal DXA Studies: Minimum scanning interval for pediatric assessment of body fat

USDA-ARS?s Scientific Manuscript database

The increased prevalence of obesity in the United States, has led to the increased use of dual-energy X-ray absorptiometry (DXA) for assessment of body fat mass (TBF) in pediatric populations. We examined DXA precision, in order to determine suitable scanning intervals for the measurement of change...

On the ultraviolet photodissociation of H2Te

NASA Astrophysics Data System (ADS)

Alekseyev, Aleksey B.; Liebermann, Heinz-Peter; Wittig, Curt

2004-11-01

The photodissociation of H2Te through excitation in the first absorption band is investigated by means of multireference spin-orbit configuration interaction (CI) calculations. Bending potentials for low-lying electronic states of H2Te are obtained in C2v symmetry for Te-H distances fixed at the ground state equilibrium value of 3.14a0, as well as for the minimum energy path constrained to R1=R2. Asymmetric cuts of potential energy surfaces for excited states (at R1=3.14a0 and θ=90.3°) are obtained for the first time. It is shown that vibrational structure in the 380-400 nm region of the long wavelength absorption tail is due to transitions to 3A', which has a shallow minimum at large HTe-H separations. Transitions to this state are polarized in the molecular plane, and this state converges to the excited TeH(2Π1/2)+H(2S) limit. These theoretical data are in accord with the selectivity toward TeH(2Π1/2) relative to TeH(2Π3/2) that has been found experimentally for 355 nm H2Te photodissociation. The calculated 3A'←X˜A' transition dipole moment increases rapidly with HTe-H distance; this explains the observation of 3A' vibrational structure for low vibrational levels, despite unfavorable Franck-Condon factors. According to the calculated vertical energies and transition moment data, the maximum in the first absorption band at ≈245 nm is caused by excitation to 4A″, which has predominantly 21A″ (1B1 in C2v symmetry) character.

HOW THE LEED VENTILATION CREDIT IMPACTS ENERGY CONSUMPTION OF GSHP SYSTEMS A CASE STUDY FOR PRIMARY SCHOOLS

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

Liu, Xiaobing

2011-01-01

This paper presents a study on the impacts of increased outdoor air (OA) ventilation on the performance of ground-source heat pump (GSHP) systems that heat and cool typical primary schools. Four locations Phoenix, Miami, Seattle, and Chicago are selected in this study to represent different climate zones in the United States. eQUEST, an integrated building and HVAC system energy analysis program, is used to simulate a typical primary school and the GSHP system at the four locations with minimum and 30% more than minimum OA ventilation. The simulation results show that, without an energy recovery ventilator, the 30% more OAmore » ventilation results in an 8.0 13.3% increase in total GSHP system energy consumption at the four locations. The peak heating and cooling loads increase by 20.2 30% and 14.9 18.4%, respectively, at the four locations. The load imbalance of the ground heat exchanger is increased in hot climates but reduced in mild and cold climates.« less

Tidal evolution in close binary systems.

NASA Technical Reports Server (NTRS)

Kopal, Z.

1972-01-01

Mathematical outline of the theory of tidal evolution in close binary systems of secularly constant total momentum. Following a general outline of the problem the basic expressions for the energy and momenta of close binaries consisting of components of arbitrary internal structure are established, and the maximum and minimum values of the energy (kinetic and potential) which such systems can attain for a given amount of total momentum are investigated. These results are compared with the actual facts encountered in binaries with components whose internal structure (and, therefore, rotational momenta) are known from evidence furnished by the observed rates of apsidal advance. The results show that all such systems whether of detached or semidetached type - disclose that more than 99% of their total momenta are stored in the orbital momentum. The sum of the rotational momenta of the constituent components amounts to less than 1% of the total -a situation characteristic of a state close to the minimum energy for given total momentum.

(The AMY experiment)

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

Not Available

1989-01-01

The AMY experiment is one of three major experiments at TRISTAN which is studying the states the matter produced in electron positron annihilations in the center of mass energy range of 50--65GeV. It provides information between the lower energy facilities such as PEP and PETRA and the new facilities SLC and LEP which are designed to operate in the region of the Z{sup 0} mass near 90GeV. In the region of the AMY experiment, interaction cross sections are near their minimum of about 100pb, making it difficult to acquire large data samples during typical running cycles. This last year hasmore » seen an accumulation of about 10--{minus}12pb{sup {minus}1} of integrated luminosity in the energy range from 58 to 61.7GeV. Despite this limited data sample, the AMY experiment has been extremely active in attempting to extract the minimum amount of information from the data. Some of the most significant results are discussed in this paper. 9 refs.« less

Possible metastable rhombohedral states of the bcc transition metals

NASA Astrophysics Data System (ADS)

Mehl, Michael; Finkenstadt, Daniel

2007-03-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a = 1, a maximum at c/a = √2, and an elastically unstable local minimum at c/a > √2. A rhombohedral strain is an alternative method of connecting the bcc and fcc structures. The primitive lattice keeps R3m symmetry, with the angle α changing from 109.4^o (bcc), to 90^o (simple cubic), to 60^o (fcc). We studied this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both a full-potential LAPW and PAW VASP. Except for Ta, the energy E(α) has a local maximum at α=60^o, with local minima near 55^o and 70^o, the later having lower energy. We studied the elastic stability of the 70^o minimum structure. Only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4 GPa, while the other three elements are unstable. We discuss the possibility that Tungsten is actually metastable in this structure. We also consider the possible epitaxial growth of this structure. M. J. Mehl, A. Aguayo, L. L. Boyer, and R. De Coss, Phys. Rev. B 70, 014105 (2004).

Nearly metastable rhombohedral phases of bcc metals

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Finkenstadt, Daniel

2008-02-01

The energy E(c/a) for a bcc element stretched along its [001] axis (the Bain path) has a minimum at c/a=1 , a maximum at c/a=2 , and an elastically unstable local minimum at c/a>2 . An alternative path connecting the bcc and fcc structures is the rhombohedral lattice. The primitive lattice has R3¯m symmetry, with the angle α changing from 109.4° (bcc), to 90° (simple cubic), to 60 ° (fcc). We study this path for the non-magnetic bcc transition metals (V, Nb, Mo, Ta, and W) using both all-electron linearized augmented plane wave and projector augmented wave VASP codes. Except for Ta, the energy E(α) has a local maximum at α=60° , with local minima near 55° and 70° , the latter having lower energy, suggesting the possibility of a metastable rhombohedral state for these materials. We first examine the elastic stability of the 70° minimum structure, and determine that only W is elastically stable in this structure, with the smallest eigenvalue of the elastic tensor at 4GPa . We then consider the possibility that tungsten is actually metastable in this structure by looking at its vibrational and third-order elastic stability.

Autonomous Sensor Motes Employing Liquid-Bearing Rotary Stages

DTIC Science & Technology

2014-03-06

breaks off (Fig. 27d) as shown in the sudden change in force, indicating rotor pull off. The minimum of each curve indicates the maximum tensile load...configuration, with marks on the curves at the minimum energy positions are shown in Fig. 39. The minimum energy positions from Fig. 39are plotted as...rates between 5 and 17 Hz rotation rate plotted vs. rotor eccentricity. The minimum energy positions are indicated on each curve . 3.3 Discussion

Elastic collisions of low-energy electrons with SiY4 (Y = Cl, Br, I) molecules

NASA Astrophysics Data System (ADS)

Bettega, M. H. F.

2011-11-01

We employed the Schwinger multichannel method to compute elastic integral, differential, and momentum transfer cross sections for low-energy electron collisions with SiY4 (Y = Cl, Br, I) molecules. The calculations were carried out in the static-exchange and static-exchange plus polarization approximations for energies up to 10 eV. The elastic integral cross section for SiCl4 and SiBr4, computed in the static-exchange plus polarization approximation, shows two shape resonances belonging to the T2 and E symmetries of the Td group, and for SiI4 shows one shape resonance belonging to the E symmetry of the Td group. The present results agree well in shape with experimental total cross sections. The positions of the resonances observed in the calculated integral cross sections are also in agreement with the experimental positions. We have found the presence of a virtual state for SiCl4 and a Ramsauer-Townsend minimum for SiI4 at 0.5 eV. The present results show that the proper inclusion of polarization effects is crucial in order to correctly describe the resonance spectra of these molecules and also to identify a Ramsauer-Townsend minimum for SiI4 and a virtual state for SiCl4.

Orientations of dendritic growth during solidification

NASA Astrophysics Data System (ADS)

Lee, Dong Nyung

2017-03-01

Dendrites are crystalline forms which grow far from the limit of stability of the plane front and adopt an orientation which is as close as possible to the heat flux direction. Dendritic growth orientations for cubic metals, bct Sn, and hcp Zn, can be controlled by thermal conductivity, Young's modulus, and surface energy. The control factors have been elaborated. Since the dendrite is a single crystal, its properties such as thermal conductivity that influences the heat flux direction, the minimum Young's modulus direction that influences the strain energy minimization, and the minimum surface energy plane that influences the crystal/liquid interface energy minimization have been proved to control the dendritic growth direction. The dendritic growth directions of cubic metals are determined by the minimum Young's modulus direction and/or axis direction of symmetry of the minimum crystal surface energy plane. The dendritic growth direction of bct Sn is determined by its maximum thermal conductivity direction and the minimum surface energy plane normal direction. The primary dendritic growth direction of hcp Zn is determined by its maximum thermal conductivity direction and the minimum surface energy plane normal direction and the secondary dendrite arm direction of hcp Zn is normal to the primary dendritic growth direction.

The effect of tidal forces on the minimum energy configurations of the full three-body problem

NASA Astrophysics Data System (ADS)

Levine, Edward

We investigate the evolution of minimum energy configurations for the Full Three Body Problem (3BP). A stable ternary asteroid system will gradually become unstable due to the Yarkovsky-O'Keefe-Radzievskii-Paddack (YORP) effect and an unpredictable trajectory will ensue. Through the interaction of tidal torques, energy in the system will dissipate in the form of heat until a stable minimum energy configuration is reached. We present a simulation that describes the dynamical evolution of three bodies under the mutual effects of gravity and tidal torques. Simulations show that bodies do not get stuck in local minima and transition to the predicted minimum energy configuration.

All the adiabatic bound states of NO{sub 2}

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

Salzgeber, R.F.; Mandelshtam, V.; Schlier, C.

1998-07-01

We calculated all 2967 even and odd bound states of the adiabatic ground state of NO{sub 2}, using a modification of the abthinspinitio potential energy surface of Leonardi {ital et al.} [J. Chem. Phys. {bold 105}, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated by a DVR Hamiltonian in Radau coordinates. The relative error for the computed eigenenergies (measured from the potential minimum), is 10{sup {minus}4} or better, corresponding to an absolute error of less than about 2.5thinspcm{sup {minus}1}. Near the dissociation threshold the average density of states is about 0.2/cm{sup {minus}1} formore » each symmetry. Statistical analysis of the states shows some interesting structure of the rigidity parameter {Delta}{sub 3} as a function of energy. {copyright} {ital 1998 American Institute of Physics.}« less

Spatial bandwidth considerations for optical communication through a free space propagation link.

PubMed

Tyler, Glenn A

2011-12-01

This Letter concentrates on the transverse limitations imposed by a finite aperture optical propagation link that supports free space optical communication. Here it is assumed that a series of states, which are the spatial component of the message, are sent through the communication channel. The spatial bandwidth of the propagation link expressed as bits per transmitted photon is computed as the product of the average link efficiency times the entropy of the link. To facilitate the evaluation, it is assumed that the transmitted states are minimum energy loss orbital angular momentum states expressed in the form of f(nm)(r)exp(imθ), where the radial function is controlled to ensure that, for each quantum number denoted by the values of n and m, the minimum energy loss is obtained. The results illustrate that the bandwidth in units of bits per transmitted photon is very nearly equal to log(2)(N(2)(f)here log(2)(·) denotes the logarithm in base 2 and the Fresnel number, N(f)=(π/4)D(1)D(2)/(λz), where D(1) is the diameter of the transmitting aperture, D(2) is the diameter of the receiving aperture, λ is the wavelength of the light used, and z is the propagation distance. © 2011 Optical Society of America

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

NASA Astrophysics Data System (ADS)

Han, Huixian; Li, Anyang; Guo, Hua

2014-12-01

A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

High charge state carbon and oxygen ions in Earth's equatorial quasi-trapping region

NASA Technical Reports Server (NTRS)

Christon, S. P.; Hamilton, D. C.; Gloeckler, G.; Eastmann, T. E.

1994-01-01

Observations of energetic (1.5 - 300 keV/e) medium-to-high charge state (+3 less than or equal to Q less than or equal to +7) solar wind origin C and O ions made in the quasi-trapping region (QTR) of Earth's magnetosphere are compared to ion trajectories calculated in model equatorial magnetospheric magnetic and electric fields. These comparisons indicate that solar wind ions entering the QTR on the nightside as an energetic component of the plasma sheet exit the region on the dayside, experiencing little or no charge exchange on the way. Measurements made by the CHarge Energy Mass (CHEM) ion spectrometer on board the Active Magnetospheric Particle Tracer Explorer/Charge Composition Explorer (AMPTE/CCE) spacecraft at 7 less than L less than 9 from September 1984 to January 1989 are the source of the new results contained herein: quantitative long-term determination of number densities, average energies, energy spectra, local time distributions, and their variation with geomagnetic disturbance level as indexed by Kp. Solar wind primaries (ions with charge states unchanged) and their secondaries (ions with generally lower charge states produced from primaries in the magnetosphere via charge exchange)are observed throughout the QTR and have distinctly different local time variations that persist over the entire 4-year analysis interval. During Kp larger than or equal to 3 deg intervals, primary ion (e.g., O(+6)) densities exhibit a pronounced predawn maximum with average energy minimum and a broad near-local-noon density minimum with average energy maximum. Secondary ion (e.g., O(+5)) densities do not have an identifiable predawn peak, rather they have a broad dayside maximum peaked in local morning and a nightside minimum. During Kp less than or equal to 2(-) intervals, primary ion density peaks are less intense, broader in local time extent, and centered near midnight, while secondary ion density local time variations diminish. The long-time-interval baseline helps to refine and extend previous observations; for example, we show that ionospheric contribution to O(+3)) is negligible. Through comparison with model ion trajectories, we interpret the lack of pronounced secondary ion density peaks colocated with the primary density peaks to indicate that: (1) negligible charge exchange occurs at L greater than 7, that is, solar wind secondaries are produced at L less than 7, and (2) solar wind secondaries do not form a significant portion of the plasma sheet population injected into the QTR. We conclude that little of the energetic solar wind secondary ion population is recirculated through the magnetosphere.

Can Structural Optimization Explain Slow Dynamics of Rocks?

NASA Astrophysics Data System (ADS)

Kim, H.; Vistisen, O.; Tencate, J. A.

2009-12-01

Slow dynamics is a recovery process that describes the return to an equilibrium state after some external energy input is applied and then removed. Experimental studies on many rocks have shown that a modest acoustic energy input results in slow dynamics. The recovery process of the stiffness has consistently been found to be linear to log(time) for a wide range of geomaterials and the time constants appear to be unique to the material [TenCate JA, Shankland TJ (1996), Geophys Res Lett 23, 3019-3022]. Measurements of this nonequilibrium effect in rocks (e.g. sandstones and limestones) have been linked directly to the cement holding the individual grains together [Darling TW, TenCate JA, Brown DW, Clausen B, Vogel SC (2004), Geophys Res Lett 31, L16604], also suggesting a potential link to porosity and permeability. Noting that slow dynamics consistently returns the overall stiffness of rocks to its maximum (original) state, it is hypothesized that the original state represents the global minimum strain energy state. Consequently the slow dynamics process represents the global minimization or optimization process. Structural optimization, which has been developed for engineering design, minimises the total strain energy by rearranging the material distribution [Kim H, Querin OM, Steven GP, Xie YM (2002), Struct Multidiscip Optim 24, 441-448]. The optimization process effectively rearranges the way the material is cemented. One of the established global optimization methods is simulated annealing (SA). Derived from cooling of metal to a thermal equilibrium, SA finds an optimum solution by iteratively moving the system towards the minimum energy state with a probability of 'uphill' moves. It has been established that the global optimum can be guaranteed by applying a log(time) linear cooling schedule [Hajek B (1988, Math Ops Res, 15, 311-329]. This work presents the original study of applying SA to the maximum stiffness optimization problem. Preliminary results indicate that the maximum stiffness solutions are achieved when using log(time) linear cooling schedule. The optimization history reveals that the overall stiffness of the structure is increased linearly to log(time). The results closely resemble the slow dynamics stiffness recovery of geomaterials and support the hypothesis that the slow dynamics is an optimization process for strain energy. [Work supported by the Department of Energy through the LANL/LDRD Program].

Optimal Control of the Parametric Oscillator

ERIC Educational Resources Information Center

Andresen, B.; Hoffmann, K. H.; Nulton, J.; Tsirlin, A.; Salamon, P.

2011-01-01

We present a solution to the minimum time control problem for a classical harmonic oscillator to reach a target energy E[subscript T] from a given initial state (q[subscript i], p[subscript i]) by controlling its frequency [omega], [omega][subscript min] less than or equal to [omega] less than or equal to [omega][subscript max]. A brief synopsis…

The Stability of Tidal Equilibrium for Hierarchical Star-Planet-Moon Systems

NASA Astrophysics Data System (ADS)

Adams, Fred C.

2018-04-01

Motivated by the current search for exomoons, this talk considers the stability of tidal equilibrium for hierarchical three-body systems containing a star, a planet, and a moon. In this treatment, the energy and angular momentum budgets include contributions from the planetary orbit, lunar orbit, stellar spin, planetary spin, and lunar spin. The goal is to determine the optimized energy state of the system subject to the constraint of constant angular momentum. Due to the lack of a closed form solution for the full three-body problem, however, we must use use an approximate description of the orbits. We first consider the Keplerian limit and find that the critical energy states are saddle points, rather than minima, so that these hierarchical systems have no stable tidal equilibrium states. We then generalize the calculation so that the lunar orbit is described by a time-averaged version of the circular restricted three-body problem. In this latter case, the critical energy state is a shallow minimum, so that a tidal equilibrium state exists. In both cases, however, the lunar orbit for the critical point lies outside the boundary (roughly half the Hill radius) where (previous) numerical simulations indicate dynamical instability.

Electron self-energy in a homogeneous magnetic field

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

Gepraegs, R.; Riffert, H.; Herold, H.

1994-05-15

A relativistic calculation of the electron self-energy in a strong homogeneous magnetic field is presented, and the final expressions are calculated numerically for the Landau levels [ital N]=0,1,2,3 and both spin projections ([sigma]=[plus minus]1). For a given [ital N][gt]0 the energy of the spin-up state ([sigma]=+1) increases monotonically, but the spin-down ([sigma]=[minus]1) energy is negative for small fields, shows a minimum, and then increases for large fields; a crossing of levels appears for [ital N][gt]0. The total decay rates for these states are also obtained, as well as the spin-flip transition probability for ([ital N]=1, [sigma]=+1)[r arrow]([ital N]=1, [sigma]=[minus]1). Itmore » turns out that this transition rate is extremely small compared to the usual cyclotron emission rates.« less

Effect of H2 binding on the nonadiabatic transition probability between singlet and triplet states of the [NiFe]-hydrogenase active site.

PubMed

Kaliakin, Danil S; Zaari, Ryan R; Varganov, Sergey A

2015-02-12

We investigate the effect of H2 binding on the spin-forbidden nonadiabatic transition probability between the lowest energy singlet and triplet electronic states of [NiFe]-hydrogenase active site model, using a velocity averaged Landau-Zener theory. Density functional and multireference perturbation theories were used to provide parameters for the Landau-Zener calculations. It was found that variation of the torsion angle between the terminal thiolate ligands around the Ni center induces an intersystem crossing between the lowest energy singlet and triplet electronic states in the bare active site and in the active site with bound H2. Potential energy curves between the singlet and triplet minima along the torsion angle and H2 binding energies to the two spin states were calculated. Upon H2 binding to the active site, there is a decrease in the torsion angle at the minimum energy crossing point between the singlet and triplet states. The probability of nonadiabatic transitions at temperatures between 270 and 370 K ranges from 35% to 32% for the active site with bound H2 and from 42% to 38% for the bare active site, thus indicating the importance of spin-forbidden nonadiabatic pathways for H2 binding on the [NiFe]-hydrogenase active site.

State cigarette minimum price laws - United States, 2009.

PubMed

2010-04-09

Cigarette price increases reduce the demand for cigarettes and thereby reduce smoking prevalence, cigarette consumption, and youth initiation of smoking. Excise tax increases are the most effective government intervention to increase the price of cigarettes, but cigarette manufacturers use trade discounts, coupons, and other promotions to counteract the effects of these tax increases and appeal to price-sensitive smokers. State cigarette minimum price laws, initiated by states in the 1940s and 1950s to protect tobacco retailers from predatory business practices, typically require a minimum percentage markup to be added to the wholesale and/or retail price. If a statute prohibits trade discounts from the minimum price calculation, these laws have the potential to counteract discounting by cigarette manufacturers. To assess the status of cigarette minimum price laws in the United States, CDC surveyed state statutes and identified those states with minimum price laws in effect as of December 31, 2009. This report summarizes the results of that survey, which determined that 25 states had minimum price laws for cigarettes (median wholesale markup: 4.00%; median retail markup: 8.00%), and seven of those states also expressly prohibited the use of trade discounts in the minimum retail price calculation. Minimum price laws can help prevent trade discounting from eroding the positive effects of state excise tax increases and higher cigarette prices on public health.

Thermodynamical transcription of density functional theory with minimum Fisher information

NASA Astrophysics Data System (ADS)

Nagy, Á.

2018-03-01

Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density functional theory and introduced a local temperature that varies from point to point. The theory, however, is not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temperature. This result is consistent with the recently proven theorem that the phase-space Shannon information entropy attains its maximum at constant temperature.

Computational Role of Tunneling in a Programmable Quantum Annealer

NASA Technical Reports Server (NTRS)

Boixo, Sergio; Smelyanskiy, Vadim; Shabani, Alireza; Isakov, Sergei V.; Dykman, Mark; Amin, Mohammad; Mohseni, Masoud; Denchev, Vasil S.; Neven, Hartmut

2016-01-01

Quantum tunneling is a phenomenon in which a quantum state tunnels through energy barriers above the energy of the state itself. Tunneling has been hypothesized as an advantageous physical resource for optimization. Here we present the first experimental evidence of a computational role of multiqubit quantum tunneling in the evolution of a programmable quantum annealer. We developed a theoretical model based on a NIBA Quantum Master Equation to describe the multi-qubit dissipative cotunneling effects under the complex noise characteristics of such quantum devices.We start by considering a computational primitive, the simplest non-convex optimization problem consisting of just one global and one local minimum. The quantum evolutions enable tunneling to the global minimum while the corresponding classical paths are trapped in a false minimum. In our study the non-convex potentials are realized by frustrated networks of qubit clusters with strong intra-cluster coupling. We show that the collective effect of the quantum environment is suppressed in the critical phase during the evolution where quantum tunneling decides the right path to solution. In a later stage dissipation facilitates the multiqubit cotunneling leading to the solution state. The predictions of the model accurately describe the experimental data from the D-WaveII quantum annealer at NASA Ames. In our computational primitive the temperature dependence of the probability of success in the quantum model is opposite to that of the classical paths with thermal hopping. Specially, we provide an analysis of an optimization problem with sixteen qubits,demonstrating eight qubit cotunneling that increases success probabilities. Furthermore, we report results for larger problems with up to 200 qubits that contain the primitive as subproblems.

Parameterized study of the ionospheric modification associated with sun-aligned polar cap arcs

NASA Technical Reports Server (NTRS)

Crain, D. J.; Sojka, J. J.; Schunk, R. W.; Zhu, L.

1993-01-01

The local ionospheric modification that is due to a generalized steady state solar aligned (SA) arc structure is addressed. For a representative set of SA arc parameters which includes both convection and precipitation, emphasis is placed on the modification by SA polar cap arcs upon the F region electron density and the height integrated conductivity. At low fluxes and low characteristic energies, SA polar cap arcs have the most pronounced relative effect at F region altitudes in darkness for winter solar minimum conditions. The absolute enhancement in summer solar minimum and winter solar maximum is equivalent to that of winter solar minimum, but the higher ambient densities make the relative enhancement less. The TEC enhancement associated with an SA arc may be used to indicate the degree of plasma cross flow across the arc.

Searching for minimum in dependence of squared speed-of-sound on collision energy

DOE PAGES

Liu, Fu -Hu; Gao, Li -Na; Lacey, Roy A.

2016-01-01

Experimore » mental results of the rapidity distributions of negatively charged pions produced in proton-proton ( p - p ) and beryllium-beryllium (Be-Be) collisions at different beam momentums, measured by the NA61/SHINE Collaboration at the super proton synchrotron (SPS), are described by a revised (three-source) Landau hydrodynamic model. The squared speed-of-sound parameter c s 2 is then extracted from the width of rapidity distribution. There is a local minimum (knee point) which indicates a softest point in the equation of state (EoS) appearing at about 40 A  GeV/ c (or 8.8 GeV) in c s 2 excitation function (the dependence of c s 2 on incident beam momentum (or center-of-mass energy)). This knee point should be related to the searching for the onset of quark deconfinement and the critical point of quark-gluon plasma (QGP) phase transition.« less

Gravitational instability of slowly rotating isothermal spheres

NASA Astrophysics Data System (ADS)

Chavanis, P. H.

2002-12-01

We discuss the statistical mechanics of rotating self-gravitating systems by allowing properly for the conservation of angular momentum. We study analytically the case of slowly rotating isothermal spheres by expanding the solutions of the Boltzmann-Poisson equation in a series of Legendre polynomials, adapting the procedure introduced by Chandrasekhar (1933) for distorted polytropes. We show how the classical spiral of Lynden-Bell & Wood (1967) in the temperature-energy plane is deformed by rotation. We find that gravitational instability occurs sooner in the microcanonical ensemble and later in the canonical ensemble. According to standard turning point arguments, the onset of the collapse coincides with the minimum energy or minimum temperature state in the series of equilibria. Interestingly, it happens to be close to the point of maximum flattening. We generalize the singular isothermal solution to the case of a slowly rotating configuration. We also consider slowly rotating configurations of the self-gravitating Fermi gas at non-zero temperature.

Direct dynamics simulation of dioxetane formation and decomposition via the singlet .O-O-CH2-CH2. biradical: Non-RRKM dynamics

NASA Astrophysics Data System (ADS)

Sun, Rui; Park, Kyoyeon; de Jong, Wibe A.; Lischka, Hans; Windus, Theresa L.; Hase, William L.

2012-07-01

Electronic structure calculations and direct chemical dynamics simulations are used to study the formation and decomposition of dioxetane on its ground state singlet potential energy surface. The stationary points for 1O2 + C2H4, the singlet .O-O-CH2-CH2. biradical, the transition state (TS) connecting this biradical with dioxetane, and the two transition states and gauche .O-CH2-CH2-O. biradical connecting dioxetane with the formaldehyde product molecules are investigated at different levels of electronic structure theory including UB3LYP, UMP2, MRMP2, and CASSCF and a range of basis sets. The UB3LYP/6-31G* method was found to give representative energies for the reactive system and was used as a model for the simulations. UB3LYP/6-31G* direct dynamics trajectories were initiated at the TS connecting the .O-O-CH2-CH2. biradical and dioxetane by sampling the TS's vibrational energy levels, and rotational and reaction coordinate energies, with Boltzmann distributions at 300, 1000, and 1500 K. This corresponds to the transition state theory model for trajectories that pass the TS. The trajectories were directed randomly towards both the biradical and dioxetane. A small fraction of the trajectories directed towards the biradical recrossed the TS and formed dioxetane. The remainder formed 1O2 + C2H4 and of these ˜ 40% went directly from the TS to 1O2 + C2H4 without getting trapped and forming an intermediate in the .O-O-CH2-CH2. biradical potential energy minimum, a non-statistical result. The dioxetane molecules which are formed dissociate to two formaldehyde molecules with a rate constant two orders of magnitude smaller than that predicted by Rice-Ramsperger-Kassel-Marcus theory. The reaction dynamics from dioxetane to the formaldehyde molecules do not follow the intrinsic reaction coordinate or involve trapping in the gauche .O-CH2-CH2-O. biradical potential energy minimum. Important non-statistical dynamics are exhibited for this reactive system.

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

NASA Astrophysics Data System (ADS)

Lewis, D. K.; Matsubara, M.; Bellotti, E.; Sharifzadeh, S.

2017-12-01

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2-0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.

Theory of Disk-to-Vesicle Transformation

NASA Astrophysics Data System (ADS)

Li, Jianfeng; Shi, An-Chang

2009-03-01

Self-assembled membranes from amphiphilic molecules, such as lipids and block copolymers, can assume a variety of morphologies dictated by energy minimization of system. The membrane energy is characterized by a bending modulus (κ), a Gaussian modulus (κG), and the line tension (γ) of the edge. Two basic morphologies of membranes are flat disks that minimize the bending energy at the cost of the edge energy, and enclosed vesicles that minimize the edge energy at the cost of bending energy. In our work, the transition from disk to vesicle is studied theoretically using the string method, which is designed to find the minimum energy path (MEP) or the most probable transition path between two local minima of an energy landscape. Previous studies of disk-to-vesicle transition usually approximate the transitional states by a series of spherical cups, and found that the spherical cups do not correspond to stable or meta-stable states of the system. Our calculation demonstrates that the intermediate shapes along the MEP are very different from spherical cups. Furthermore, some of these transitional states can be meta-stable. The disk-to-vesicle transition pathways are governed by two scaled parameters, κG/κ and γR0/4κ, where R0 is the radius of the disk. In particular, a meta-stable intermediate state is predicted, which may correspond to the open morphologies observed in experiments and simulations.

Minimum Free Energy Path of Ligand-Induced Transition in Adenylate Kinase

PubMed Central

Matsunaga, Yasuhiro; Fujisaki, Hiroshi; Terada, Tohru; Furuta, Tadaomi; Moritsugu, Kei; Kidera, Akinori

2012-01-01

Large-scale conformational changes in proteins involve barrier-crossing transitions on the complex free energy surfaces of high-dimensional space. Such rare events cannot be efficiently captured by conventional molecular dynamics simulations. Here we show that, by combining the on-the-fly string method and the multi-state Bennett acceptance ratio (MBAR) method, the free energy profile of a conformational transition pathway in Escherichia coli adenylate kinase can be characterized in a high-dimensional space. The minimum free energy paths of the conformational transitions in adenylate kinase were explored by the on-the-fly string method in 20-dimensional space spanned by the 20 largest-amplitude principal modes, and the free energy and various kinds of average physical quantities along the pathways were successfully evaluated by the MBAR method. The influence of ligand binding on the pathways was characterized in terms of rigid-body motions of the lid-shaped ATP-binding domain (LID) and the AMP-binding (AMPbd) domains. It was found that the LID domain was able to partially close without the ligand, while the closure of the AMPbd domain required the ligand binding. The transition state ensemble of the ligand bound form was identified as those structures characterized by highly specific binding of the ligand to the AMPbd domain, and was validated by unrestrained MD simulations. It was also found that complete closure of the LID domain required the dehydration of solvents around the P-loop. These findings suggest that the interplay of the two different types of domain motion is an essential feature in the conformational transition of the enzyme. PMID:22685395

Analytical and numerical analysis of the slope of von Mises planar trusses

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

Kalina, M.; Frantík, P.

2016-06-08

In the present paper, there are presented post-critical stress states which will occur at loading by vertical shift of the top joint in the direction downwards. The formation of certain stress states depends on the size of the angle formed by a straight beam of the von Mises planar truss with horizontal plane. Numerical and analytical methods and their problems with finding the angle were described. The numerical solution applies the method of searching for a minimum of potential energy.

An Alternative Mechanism for the Dimerization of Formic Acid

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

Brinkman, Nicole R.; Tschumper, Gregory; Yan, Ge

Gas-phase formic acid exists primarily as a cyclic dimer. The mechanism of dimerization has been traditionally considered to be a synchronous process; however, recent experimental findings suggest a possible alternative mechanism by which two formic acid monomers proceed through an acyclic dimer to the cyclic dimer in a stepwise process. To investigate this newly proposed process of dimerization in formic acid, density functional theory and second-order Moeller-Plesset perturbation theory (MP2) have been used to optimize cis and trans monomers of formic acid, the acyclic and cyclic dimers, and the acyclic and cyclic transition states between minima. Single-point energies of themore » trans monomer, dimer minima, and transition states at the MP2/TZ2P+diff optimized geometries were computed at the coupled-cluster level of theory including singles and doubles with perturbatively applied triple excitations [CCSD(T)] with an aug-cc-pVTZ basis set to obtain an accurate determination of energy barriers and dissociation energies. A counterpoise correction was performed to determine an estimate of the basis set superposition error in computing relative energies. The explicitly correlated MP2 method of Kutzelnigg and Klopper (MP2-R12) was used to provide an independent means for obtaining the MP2 one-particle limit. The cyclic minimum is predicted to be 6.3 kcal/mol more stable than the acyclic minimum, and the barrier to double proton transfer is 7.1 kcal/mol.« less

Effect of Electronic Excitation on Hydrogen Atom Transfer (Tautomerization) Reactions for the DNA Base Adenine

NASA Technical Reports Server (NTRS)

Chaban, Galina M.; Salter, Latasha M.; Kwak, Dochan (Technical Monitor)

2002-01-01

Geometrical structures and energetic properties for four different tautomers of adenine are calculated in this study, using multi-configurational wave functions. Both the ground and the lowest single excited state potential energy surface are studied. The energetic order of the tautomers on the ground state potential surface is 9H less than 7H less than 3H less than 1H, while on the excited state surface this order is found to be different: 3H less than 1H less than 9H less than 7H. Minimum energy reaction paths are obtained for hydrogen atom transfer (9 yields 3 tautomerization) reactions in the ground and the lowest excited electronic state. It is found that the barrier heights and the shapes of the reaction paths are different for the ground and the excited electronic state, suggesting that the probability of such tautomerization reaction is higher on the excited state potential energy surface. The barrier for this reaction in the excited state may become very low in the presence of water or other polar solvent molecules, and therefore such tautomerization reaction may play an important role in the solution phase photochemistry of adenine.

Pseudo Jahn-Teller coupling in trioxides XO3(0,1,-1) with 22 and 23 valence electrons

NASA Astrophysics Data System (ADS)

Grein, Friedrich

2013-05-01

D3h and C2v geometries and energies, vertical excitation energies, as well as minimal energy paths as function of the O1(z)-X-O2 angle α were obtained for XO3(0,1,-1) (X = B, Al, Ga; C, Si, Ge; N, P, As; S, Se) molecules and ions with 22 and 23 valence electrons (VE), using density functional theory (DFT), coupled cluster with single and double substitutions with noniterative triple excitations (CCSD(T)), equation of motion (EOM)-CCSD, time-dependent DFT, and multi-reference configuration interaction methods. It is shown that pseudo Jahn-Teller (PJT) coupling increases as the central atom X becomes heavier, due to decreases in excitation energies. As is well known for CO3, the excited 1E' states of the 22 VE systems SiO3, GeO3; NO_3 ^ +, PO3+, AsO3+; BO3-, AlO3-, GaO3- have strong vibronic coupling with the 1A1' ground state via the e' vibrational modes, leading to a C2v minimum around α = 145°. For first and second row X atoms, there is an additional D3h minimum (α = 120°). Interacting excited states have minima around 135°. In the 23 VE systems CO3-, SiO3-; NO3, PO3; SO3+, coupling of the excited 2E' with the 2A2' ground state via the e' mode does not generate a C2v state. Minima of interacting excited states are close to 120°. However, due to very strong PJT coupling, a double-well potential is predicted for GeO3-, AsO3, and SeO3+, with a saddle point at D3h symmetry. Interaction of the b2 highest occupied molecular orbital with the b2 lowest unoccupied molecular orbital, both oxygen lone pair molecular orbitals, is seen as the reason for the C2v stabilization of 22 VE molecules.

The reduction of carbon dioxide in iron biocatalyst catalytic hydrogenation reaction: a theoretical study.

PubMed

Yang, Longhua; Wang, Hongming; Zhang, Ning; Hong, Sanguo

2013-08-21

The reaction mechanism of CO₂ hydrogenation catalyzed by [FeH(PP₃)]BF₄ (PP₃ = P(CH₂CH₂PPh₂)₃) had been investigated by DFT calculations. Our calculations indicated that the reduction of carbon dioxide could be carried out via two spin states, the high-spin (HS) triplet state and the low-spin (LS) singlet state. The minimum energy crossing points (MECPs) on the seam of two intersecting PESs (potential energy surfaces) were searched out. Some interesting phenomena, such as the open-loop phenomenon, and the O-rebound process, were demonstrated to be the important causes of the spin crossover. All these calculations gave us insight into the essence of the related experiment from the macro point of view, and helped to verify which spin states the related complexes pertinent were in. All of these researches would help advance the development of efficient and structurally tailorable CO₂ hydrogenation catalysts.

Ground and excited states of CaSH through electron propagator calculations

NASA Astrophysics Data System (ADS)

Ortiz, J. V.

1990-05-01

Electron propagator calculations of electron affinities of CaSH + produce ground and excited state energies at the optimized, C s minimum of the neutral ground state and at a C ∞v geometry. Feynman-Dyson amplitudes (FDAs) describe the distribution of the least bound electron in various states. The neutral ground state differs from the cation by the occupation of a one-electron state dominated by Ca s functions. Described by FDAs with Ca-S π pseudosymmetry, corresponding excited states have unpaired electrons in orbitals displaying interference between Ca p and d functions. Above these lies a σ pseudosymmetry FDA with principal contributions from Ca d functions. Two FDAs with σ pseudosymmetry follow. Higher excited states exhibit considerable delocalization onto S.

Optimality principle for the coupled chemical reactions of ATP synthesis and its molecular interpretation

NASA Astrophysics Data System (ADS)

Nath, Sunil

2018-05-01

Metabolic energy obtained from the coupled chemical reactions of oxidative phosphorylation (OX PHOS) is harnessed in the form of ATP by cells. We experimentally measured thermodynamic forces and fluxes during ATP synthesis, and calculated the thermodynamic efficiency, η and the rate of free energy dissipation, Φ. We show that the OX PHOS system is tuned such that the coupled nonequilibrium processes operate at optimal η. This state does not coincide with the state of minimum Φ but is compatible with maximum Φ under the imposed constraints. Conditions that must hold for species concentration in order to satisfy the principle of optimal efficiency are derived analytically and a molecular explanation based on Nath's torsional mechanism of energy transduction and ATP synthesis is suggested. Differences of the proposed principle with Prigogine's principle are discussed.

Trp zipper folding kinetics by molecular dynamics and temperature-jump spectroscopy

PubMed Central

Snow, Christopher D.; Qiu, Linlin; Du, Deguo; Gai, Feng; Hagen, Stephen J.; Pande, Vijay S.

2004-01-01

We studied the microsecond folding dynamics of three β hairpins (Trp zippers 1–3, TZ1–TZ3) by using temperature-jump fluorescence and atomistic molecular dynamics in implicit solvent. In addition, we studied TZ2 by using time-resolved IR spectroscopy. By using distributed computing, we obtained an aggregate simulation time of 22 ms. The simulations included 150, 212, and 48 folding events at room temperature for TZ1, TZ2, and TZ3, respectively. The all-atom optimized potentials for liquid simulations (OPLSaa) potential set predicted TZ1 and TZ2 properties well; the estimated folding rates agreed with the experimentally determined folding rates and native conformations were the global potential-energy minimum. The simulations also predicted reasonable unfolding activation enthalpies. This work, directly comparing large simulated folding ensembles with multiple spectroscopic probes, revealed both the surprising predictive ability of current models as well as their shortcomings. Specifically, for TZ1–TZ3, OPLS for united atom models had a nonnative free-energy minimum, and the folding rate for OPLSaa TZ3 was sensitive to the initial conformation. Finally, we characterized the transition state; all TZs fold by means of similar, native-like transition-state conformations. PMID:15020773

Trp zipper folding kinetics by molecular dynamics and temperature-jump spectroscopy

NASA Astrophysics Data System (ADS)

Snow, Christopher D.; Qiu, Linlin; Du, Deguo; Gai, Feng; Hagen, Stephen J.; Pande, Vijay S.

2004-03-01

We studied the microsecond folding dynamics of three hairpins (Trp zippers 1-3, TZ1-TZ3) by using temperature-jump fluorescence and atomistic molecular dynamics in implicit solvent. In addition, we studied TZ2 by using time-resolved IR spectroscopy. By using distributed computing, we obtained an aggregate simulation time of 22 ms. The simulations included 150, 212, and 48 folding events at room temperature for TZ1, TZ2, and TZ3, respectively. The all-atom optimized potentials for liquid simulations (OPLSaa) potential set predicted TZ1 and TZ2 properties well; the estimated folding rates agreed with the experimentally determined folding rates and native conformations were the global potential-energy minimum. The simulations also predicted reasonable unfolding activation enthalpies. This work, directly comparing large simulated folding ensembles with multiple spectroscopic probes, revealed both the surprising predictive ability of current models as well as their shortcomings. Specifically, for TZ1-TZ3, OPLS for united atom models had a nonnative free-energy minimum, and the folding rate for OPLSaa TZ3 was sensitive to the initial conformation. Finally, we characterized the transition state; all TZs fold by means of similar, native-like transition-state conformations.

Dynamical Bifurcation in Gas-Phase XH- + CH3 Y SN 2 Reactions: The Role of Energy Flow and Redistribution in Avoiding the Minimum Energy Path.

PubMed

Proenza, Yaicel G; de Souza, Miguel A F; Longo, Ricardo L

2016-11-02

The gas-phase reactions of XH - (X=O, S) + CH 3 Y (Y=F, Cl, Br) span nearly the whole range of S N 2 pathways, and show an intrinsic reaction coordinate (IRC) (minimum energy path) with a deep well owing to the CH 3 XH⋅⋅⋅Y - (or CH 3 S - ⋅⋅⋅HF) hydrogen-bonded postreaction complex. MP2 quasiclassical-type direct dynamics starting at the [HX⋅⋅⋅CH 3 ⋅⋅⋅Y] - transition-state (TS) structure reveal distinct mechanistic behaviors. Trajectories that yield the separated CH 3 XH+Y - (or CH 3 S - +HF) products directly are non-IRC, whereas those that sample the CH 3 XH⋅⋅⋅Y - (or CH 3 S - ⋅⋅⋅HF) complex are IRC. The IRCIRC/non-IRC ratios of 90:10, 40:60, 25:75, 2:98, 0:100, and 0:100 are obtained for (X, Y)=(S, F), (O, F), (S, Cl), (S, Br), (O, Cl), and (O, Br), respectively. The properties of the energy profiles after the TS cannot provide a rationalization of these results. Analysis of the energy flow in dynamics shows that the trajectories cross a dynamical bifurcation, and that the inability to follow the minimum energy path arises from long vibration periods of the X-C⋅⋅⋅Y bending mode. The partition of the available energy to the products into vibrational, rotational, and translational energies reveals that if the vibrational contribution is more than 80 %, non-IRC behavior dominates, unless the relative fraction of the rotational and translational components is similar, in which case a richer dynamical mechanism is shown, with an IRC/non-IRC ratio that correlates to this relative fraction. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Dirac dispersion generates unusually large Nernst effect in Weyl semimetals

NASA Astrophysics Data System (ADS)

Watzman, Sarah J.; McCormick, Timothy M.; Shekhar, Chandra; Wu, Shu-Chun; Sun, Yan; Prakash, Arati; Felser, Claudia; Trivedi, Nandini; Heremans, Joseph P.

2018-04-01

Weyl semimetals contain linearly dispersing electronic states, offering interesting features in transport yet to be thoroughly explored thermally. Here we show how the Nernst effect, combining entropy with charge transport, gives a unique signature for the presence of Dirac bands and offers a diagnostic to determine if trivial pockets play a role in this transport. The Nernst thermopower of NbP exceeds its conventional thermopower by a 100-fold, and the temperature dependence of the Nernst effect has a pronounced maximum. The charge-neutrality condition dictates that the Fermi level shifts with increasing temperature toward the energy that has the minimum density of states (DOS). In NbP, the agreement of the Nernst and Seebeck data with a model that assumes this minimum DOS resides at the Dirac points is taken as strong experimental evidence that the trivial (non-Dirac) bands play no role in high-temperature transport.

Real options valuation and optimization of energy assets

NASA Astrophysics Data System (ADS)

Thompson, Matthew

In this thesis we present algorithms for the valuation and optimal operation of natural gas storage facilities, hydro-electric power plants and thermal power generators in competitive markets. Real options theory is used to derive nonlinear partial-integro-differential equations (PIDEs) for the valuation and optimal operating strategies of all types of facilities. The equations are designed to incorporate a wide class of spot price models that can exhibit the same time-dependent, mean-reverting dynamics and price spikes as those observed in most energy markets. Particular attention is paid to the operational characteristics of real energy assets. For natural gas storage facilities these characteristics include: working gas capacities, variable deliverability and injection rates and cycling limitations. For thermal power plants relevant operational characteristics include variable start-up times and costs, control response time lags, minimum generating levels, nonlinear output functions, structural limitations on ramp rates, and minimum up/down time restrictions. For hydro-electric units, head effects and environmental constraints are addressed. We illustrate the models with numerical examples of a gas storage facility, a hydro-electric pump storage facility and a thermal power plant. This PIDE framework is the first in the literature to achieve second order accuracy in characterizing the operating states of hydro-electric and hydro-thermal power plants. The continuous state space representation derived in this thesis can therefore achieve far greater realism in terms of operating state specification than any other method in the literature to date. This thesis is also the first and only to allow for any continuous time jump diffusion processes in order to account for price spikes.

Experimental investigations of the minimum ignition energy and the minimum ignition temperature of inert and combustible dust cloud mixtures.

PubMed

Addai, Emmanuel Kwasi; Gabel, Dieter; Krause, Ulrich

2016-04-15

The risks associated with dust explosions still exist in industries that either process or handle combustible dust. This explosion risk could be prevented or mitigated by applying the principle of inherent safety (moderation). This is achieved by adding an inert material to a highly combustible material in order to decrease the ignition sensitivity of the combustible dust. The presented paper deals with the experimental investigation of the influence of adding an inert dust on the minimum ignition energy and the minimum ignition temperature of the combustible/inert dust mixtures. The experimental investigation was done in two laboratory scale equipment: the Hartmann apparatus and the Godbert-Greenwald furnace for the minimum ignition energy and the minimum ignition temperature test respectively. This was achieved by mixing various amounts of three inert materials (magnesium oxide, ammonium sulphate and sand) and six combustible dusts (brown coal, lycopodium, toner, niacin, corn starch and high density polyethylene). Generally, increasing the inert materials concentration increases the minimum ignition energy as well as the minimum ignition temperatures until a threshold is reached where no ignition was obtained. The permissible range for the inert mixture to minimize the ignition risk lies between 60 to 80%. Copyright © 2016 Elsevier B.V. All rights reserved.

Ab initio R-matrix calculations of e+-molecule scattering

NASA Technical Reports Server (NTRS)

Danby, Grahame; Tennyson, Jonathan

1990-01-01

The adaptation of the molecular R-matrix method, originally developed for electron-molecule collision studies, to positron scattering is discussed. Ab initio R-matrix calculations are presented for collisions of low energy positrons with a number of diatomic systems including H2, HF and N2. Differential elastic cross sections for positron-H2 show a minimum at about 45 deg for collision energies between 0.3 and 0.5 Ryd. The calculations predict a bound state of positronHF. Calculations on inelastic processes in N2 and O2 are also discussed.

Unusual structures of MgF5- superhalogen anion

NASA Astrophysics Data System (ADS)

Anusiewicz, Iwona; Skurski, Piotr

2007-05-01

The vertical electron detachment energies (VDE) of three MgF5- anions were calculated at the outer valence Green function level with the 6-311 + G(3df) basis sets. This species was found to form unusual geometrical structures each of which corresponds to an anionic state exhibiting superhalogen nature. The global minimum structure was described as a system in which two central magnesium atoms are linked via symmetrical triangle formed by three fluorine atoms. Extremely large electron binding energies of these anions (exceeding 8.5 eV in all cases) were predicted and discussed.

Using a Family of Dividing Surfaces Normal to the Minimum EnergyPath for Quantum Instanton Rate Constants

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

Li, Yimin; Miller, Wlliam H.

2006-02-22

One of the outstanding issues in the quantum instanton (QI) theory (or any transition state-type theory) for thermal rate constants of chemical reactions is the choice of an appropriate ''dividing surface'' (DS) that separates reactants and products. (In the general version of the QI theory, there are actually two dividing surfaces involved.) This paper shows one simple and general way for choosing DS's for use in QI Theory, namely using the family of (hyper) planes normal to the minimum energy path (MEP) on the potential energy surface at various distances s along it. Here the reaction coordinate is not onemore » of the dynamical coordinates of the system (which will in general be the Cartesian coordinates of the atoms), but rather simply a parameter which specifies the DS. It is also shown how this idea can be implemented for an N-atom system in 3d space in a way that preserves overall translational and rotational invariance. Numerical application to a simple system (the colliner H + H{sub 2} reaction) is presented to illustrate the procedure.« less

On energetic prerequisites of attracting electrons

NASA Astrophysics Data System (ADS)

Sundholm, Dage

2014-06-01

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

On energetic prerequisites of attracting electrons.

PubMed

Sundholm, Dage

2014-06-21

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

Field-orientation dependence of low-energy quasiparticle excitations in the heavy-electron superconductor UBe(13).

PubMed

Shimizu, Yusei; Kittaka, Shunichiro; Sakakibara, Toshiro; Haga, Yoshinori; Yamamoto, Etsuji; Amitsuka, Hiroshi; Tsutsumi, Yasumasa; Machida, Kazushige

2015-04-10

Low-energy quasiparticle excitations in the superconducting (SC) state of UBe_{13} were studied by means of specific-heat (C) measurements in a rotating field. Quite unexpectedly, the magnetic-field dependence of C(H) is linear in H with no angular dependence at low fields in the SC state, implying that the gap is fully open over the Fermi surfaces, in stark contrast to previous expectations. In addition, a characteristic cubic anisotropy of C(H) was observed above 2 T with a maximum (minimum) for H∥[001] ([111]) within the (11[over ¯]0) plane, in the normal as well as in the SC states. This oscillation possibly originates from the anisotropic response of the heavy quasiparticle bands, and might be a key to understand the unusual properties of UBe_{13}.

Discrete Fluctuations in Memory Erasure without Energy Cost

NASA Astrophysics Data System (ADS)

Croucher, Toshio; Bedkihal, Salil; Vaccaro, Joan A.

2017-02-01

According to Landauer's principle, erasing one bit of information incurs a minimum energy cost. Recently, Vaccaro and Barnett (VB) explored information erasure within the context of generalized Gibbs ensembles and demonstrated that for energy-degenerate spin reservoirs the cost of erasure can be solely in terms of a minimum amount of spin angular momentum and no energy. As opposed to the Landauer case, the cost of erasure in this case is associated with an intrinsically discrete degree of freedom. Here we study the discrete fluctuations in this cost and the probability of violation of the VB bound. We also obtain a Jarzynski-like equality for the VB erasure protocol. We find that the fluctuations below the VB bound are exponentially suppressed at a far greater rate and more tightly than for an equivalent Jarzynski expression for VB erasure. We expose a trade-off between the size of the fluctuations and the cost of erasure. We find that the discrete nature of the fluctuations is pronounced in the regime where reservoir spins are maximally polarized. We also state the first laws of thermodynamics corresponding to the conservation of spin angular momentum for this particular erasure protocol. Our work will be important for novel heat engines based on information erasure schemes that do not incur an energy cost.

Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

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

Han, Huixian; School of Physics, Northwest University, Xi’an, Shaanxi 710069; Li, Anyang

2014-12-28

A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S{sub 0}) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm{sup −1}. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies upmore » to 12 700 cm{sup −1} above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.« less

New insights into mechanistic photoisomerization of ethylene-bridged azobenzene from ab initio multiple spawning simulation.

PubMed

Liu, Lihong; Wang, Yating; Fang, Qiu

2017-02-14

Ethylene-bridged azobenzene (br-AB) has aroused broad interests due to its unique photoswitching properties. Numerous dynamical simulations have been performed for the br-AB photoisomerization, which focused mainly on the conformational effect and the funnel role of minimum-energy conical intersection (MECI) on the mechanism. In the present work, we use the "full quantum" ab initio multiple spawning method to simulate the br-AB photoisomerization, which provides new insights into the mechanism. Upon irradiation of br-AB to the first excited singlet state (S 1 ), most of the excess energies are trapped in the azo-moiety. Since the intramolecular vibrational energy redistribution is slower than the S 1 relaxation processes, the nonadiabatic transition from S 1 to the ground state (S 0 ) occurs in the vicinity of high-energy crossing seam and even the largest probabilities of the S 1 → S 0 transition are not distributed in the MECI regions. Once decaying to the S 0 state through the high-energy region, the subsequent isomerization and re-formation of the initial isomer are ultrafast processes in the S 0 state. It is the nonergodic behavior of the S 1 and S 0 dynamics that is mainly responsible for the unique photoswitching properties of the ethylene-bridged azobenzene, which will be discussed in detail.

Minimum Stocking Requirements for Retailers in the Special Supplemental Nutrition Program for Women, Infants, and Children: Disparities Across US States.

PubMed

Pelletier, Jennifer E; Schreiber, Liana R N; Laska, Melissa N

2017-07-01

To examine state variation in minimum stocking requirements for Special Supplemental Nutrition Program for Women, Infants, and Children (WIC)-authorized small food retailers. We obtained minimum stocking requirements for 50 states and the District of Columbia in 2017 from WIC Web pages or e-mail from the state WIC agency. We developed a coding protocol to compare minimum quantities and varieties required for 12 food and beverage categories. We calculated the median, range, and interquartile range for each measure. Nearly all states set minimum varieties and quantities of fruits and vegetables, 100% juice, whole grain-rich foods, breakfast cereal, milk, cheese, eggs, legumes, and peanut butter. Fewer states set requirements for canned fish, yogurt, and tofu. Most measures had a large range in minimum requirements (e.g., $8-$100 of fruits and vegetables, 60-144 oz of breakfast cereal). WIC-participating retailers must adhere to very different minimum stocking requirements across states, which may result in disparities in food and beverage products available to WIC recipients. Public Health Implications. The results provide benchmarks that can inform new local, state, and federal program and policy efforts to increase healthy food availability in retail settings.

Identification of the protein folding transition state from molecular dynamics trajectories

NASA Astrophysics Data System (ADS)

Muff, S.; Caflisch, A.

2009-03-01

The rate of protein folding is governed by the transition state so that a detailed characterization of its structure is essential for understanding the folding process. In vitro experiments have provided a coarse-grained description of the folding transition state ensemble (TSE) of small proteins. Atomistic details could be obtained by molecular dynamics (MD) simulations but it is not straightforward to extract the TSE directly from the MD trajectories, even for small peptides. Here, the structures in the TSE are isolated by the cut-based free-energy profile (cFEP) using the network whose nodes and links are configurations sampled by MD and direct transitions among them, respectively. The cFEP is a barrier-preserving projection that does not require arbitrarily chosen progress variables. First, a simple two-dimensional free-energy surface is used to illustrate the successful determination of the TSE by the cFEP approach and to explain the difficulty in defining boundary conditions of the Markov state model for an entropically stabilized free-energy minimum. The cFEP is then used to extract the TSE of a β-sheet peptide with a complex free-energy surface containing multiple basins and an entropic region. In contrast, Markov state models with boundary conditions defined by projected variables and conventional histogram-based free-energy profiles are not able to identify the TSE of the β-sheet peptide.

Kinetics of human immunodeficiency virus budding and assembly

NASA Astrophysics Data System (ADS)

Zhang, Rui; Nguyen, Toan

2009-03-01

Human immunodeficiency virus (HIV) belongs to a large family of RNA viruses, retroviruses. Unlike budding of regular enveloped viruses, retroviruses bud concurrently with the assembly of retroviral capsids on the cell membrane. The kinetics of HIV (and other retroviruses) budding and assembly is therefore strongly affected by the elastic energy of the membrane and fundamentally different from regular viruses. The main result of this work shows that the kinetics is tunable from a fast budding process to a slow and effectively trapped partial budding process, by varying the attractive energy of retroviral proteins (call Gags), relative to the membrane elastic energy. When the Gag-Gag attraction is relatively high, the membrane elastic energy provides a kinetic barrier for the two pieces of the partial capsids to merge. This energy barrier determines the slowest step in the kinetics and the budding time. In the opposite limit, the membrane elastic energy provides not only a kinetic energy barrier, but a free energy barrier. The budding and assembly is effectively trapped at local free energy minimum, corresponding to a partially budded state. The time scale to escape from this metastable state is exponentially large. In both cases, our result fit with experimental measurements pretty well.

Improving Building Energy Simulation Programs Through Diagnostic Testing (Fact Sheet)

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

Not Available

2012-02-01

New test procedure evaluates quality and accuracy of energy analysis tools for the residential building retrofit market. Reducing the energy use of existing homes in the United States offers significant energy-saving opportunities, which can be identified through building simulation software tools that calculate optimal packages of efficiency measures. To improve the accuracy of energy analysis for residential buildings, the National Renewable Energy Laboratory's (NREL) Buildings Research team developed the Building Energy Simulation Test for Existing Homes (BESTEST-EX), a method for diagnosing and correcting errors in building energy audit software and calibration procedures. BESTEST-EX consists of building physics and utility billmore » calibration test cases, which software developers can use to compare their tools simulation findings to reference results generated with state-of-the-art simulation tools. Overall, the BESTEST-EX methodology: (1) Tests software predictions of retrofit energy savings in existing homes; (2) Ensures building physics calculations and utility bill calibration procedures perform to a minimum standard; and (3) Quantifies impacts of uncertainties in input audit data and occupant behavior. BESTEST-EX is helping software developers identify and correct bugs in their software, as well as develop and test utility bill calibration procedures.« less

Ab initio based study of the ArO- photoelectron spectra: Selectivity of spin-orbit transitions

NASA Astrophysics Data System (ADS)

Buchachenko, A. A.; Jakowski, Jacek; Chałasiński, Grzegorz; Szczȩśniak, M. M.; Cybulski, S. M.

2000-04-01

A combined ab initio atoms-in-molecule approach was implemented to model the photoelectron spectra of the ArO- anion. The lowest adiabatic states of Σ and Π symmetry of ArO and ArO- were investigated using the fourth-order Møller-Plessett perturbation theory including bond functions. The total energies were dissected into electrostatic, exchange, induction, and dispersion components. The complex of Ar with atomic oxygen is only weakly bound, primarily by dispersion interaction. The Π state possesses a deeper minimum (Re=3.4Å,De=380μEh) than the Σ state (Re=3.8Å,De=220μEh). In contrast, the anion complex is fairly strongly bound, primarily by ion-induced dipole induction forces, and the Σ state possesses a deeper minimum at shorter interatomic distances (Re=3.02Å,De=3600μEh) than the Π state (Re=3.35Å,De=2400μEh). The Σ-Π splittings in both systems are mainly due to differences in the exchange repulsion terms. Atoms-in-molecule models were used to account for the spin-orbit interaction, and to generate adiabatic relativistic potentials and wave functions. Collisional properties, diffusion, and mobility coefficients of O and O- in Ar, and absolute total Ar+O scattering cross sections, were calculated and found to agree well with the available experimental data. The photoelectron spectra were simulated within vibronic model, and were found in excellent agreement with the experimental measurements. The bimodal electron kinetic energy distribution was shown to stem from the strong selectivity of spin-orbit transitions, which split into two dense groups, depending on the initial electronic state of the anion. The latter feature cannot be described without explicit consideration of electronic intensity factor.

Bathymetric surveys of the Neosho River, Spring River, and Elk River, northeastern Oklahoma and southwestern Missouri, 2016–17

USGS Publications Warehouse

Hunter, Shelby L.; Ashworth, Chad E.; Smith, S. Jerrod

2017-09-26

In February 2017, the Grand River Dam Authority filed to relicense the Pensacola Hydroelectric Project with the Federal Energy Regulatory Commission. The predominant feature of the Pensacola Hydroelectric Project is Pensacola Dam, which impounds Grand Lake O’ the Cherokees (locally called Grand Lake) in northeastern Oklahoma. Identification of information gaps and assessment of project effects on stakeholders are central aspects of the Federal Energy Regulatory Commission relicensing process. Some upstream stakeholders have expressed concerns about the dynamics of sedimentation and flood flows in the transition zone between major rivers and Grand Lake O’ the Cherokees. To relicense the Pensacola Hydroelectric Project with the Federal Energy Regulatory Commission, the hydraulic models for these rivers require high-resolution bathymetric data along the river channels. In support of the Federal Energy Regulatory Commission relicensing process, the U.S. Geological Survey, in cooperation with the Grand River Dam Authority, performed bathymetric surveys of (1) the Neosho River from the Oklahoma border to the U.S. Highway 60 bridge at Twin Bridges State Park, (2) the Spring River from the Oklahoma border to the U.S. Highway 60 bridge at Twin Bridges State Park, and (3) the Elk River from Noel, Missouri, to the Oklahoma State Highway 10 bridge near Grove, Oklahoma. The Neosho River and Spring River bathymetric surveys were performed from October 26 to December 14, 2016; the Elk River bathymetric survey was performed from February 27 to March 21, 2017. Only areas inundated during those periods were surveyed.The bathymetric surveys covered a total distance of about 76 river miles and a total area of about 5 square miles. Greater than 1.4 million bathymetric-survey data points were used in the computation and interpolation of bathymetric-survey digital elevation models and derived contours at 1-foot (ft) intervals. The minimum bathymetric-survey elevation of the Neosho River was 709.18 ft above North American Vertical Datum of 1988, which corresponds to a maximum depth of 34.22 ft. The minimum bathymetric-survey elevation of the Spring River was 714.18 ft above North American Vertical Datum of 1988, which corresponds to a maximum depth of 29.22 ft. The minimum bathymetric-survey elevation of the Elk River was 715.62 ft above North American Vertical Datum of 1988, which corresponds to a maximum depth of 27.78 ft.

The Excited Spin State of 1I/2017 U1 ‘Oumuamua

NASA Astrophysics Data System (ADS)

Belton, Michael J. S.; Hainaut, Olivier R.; Meech, Karen J.; Mueller, Beatrice E. A.; Kleyna, Jan T.; Weaver, Harold A.; Buie, Marc W.; Drahus, Michał; Guzik, Piotr; Wainscoat, Richard J.; Waniak, Wacław; Handzlik, Barbara; Kurowski, Sebastian; Xu, Siyi; Sheppard, Scott S.; Micheli, Marco; Ebeling, Harald; Keane, Jacqueline V.

2018-04-01

We show that ‘Oumuamua’s excited spin could be in a high-energy long axis mode (LAM) state, which implies that its shape could be far from the highly elongated shape found in previous studies. CLEAN and ANOVA algorithms are used to analyze ‘Oumuamua’s lightcurve using 818 observations over 29.3 days. Two fundamental periodicities are found at frequencies (2.77 ± 0.11) and (6.42 ± 0.18) cycles/day, corresponding to (8.67 ± 0.34) hr and (3.74 ± 0.11) hr, respectively. The phased data show that the lightcurve does not repeat in a simple manner, but approximately shows a double minimum at 2.77 cycles/day and a single minimum at 6.42 cycles/day. ‘Oumuamua could be spinning in either the LAM or short axis mode (SAM). For both, the long axis precesses around the total angular momentum vector with an average period of (8.67 ± 0.34) hr. For the three LAMs we have found, the possible rotation periods around the long axis are 6.58, 13.15, or 54.48 hr, with 54.48 hr being the most likely. ‘Oumuamua may also be nutating with respective periods of half of these values. We have also found two possible SAM states where ‘Oumuamua oscillates around the long axis with possible periods at 13.15 and 54.48 hr. In this case any nutation occurs with the same periods. Determination of the spin state, the amplitude of the nutation, the direction of the total angular momentum vector (TAMV), and the average total spin period may be possible with a direct model fit to the lightcurve. We find that ‘Oumuamua is “cigar-shaped,” if close to its lowest rotational energy, and an extremely oblate spheroid if close to its highest energy state.

Formation, optical properties, and electronic structure of thin Yb silicide films on Si(111)

NASA Astrophysics Data System (ADS)

Galkin, N. G.; Maslov, A. M.; Polyarnyi, V. O.

2005-06-01

Continuous very thin (2.5-3.0 nm) and thin (16-18 nm) ytterbium suicide films with some pinhole density (3×107- 1×108 cm-2) have been formed on Si(111) by solid phase epitaxy (SPE) and reactive deposition epitaxy (RDE) growth methods on templates. The stoichiometric ytterbium suicide (YbSi2) formation has shown in SPE grown films by AES and EELS data. Very thin Yb suicide films grown by RDE method had the silicon enrichment in YbSi2 suicide composition. The analysis of LEED data and AFM imaging has shown that ytterbium suicide films had non-oriented blocks with the polycrystalline structure. The analysis of scanning region length dependencies of the root mean square roughness deviation (σR(L)) for grown suicide films has shown that the formation of ytterbium suicide in SPE and RDE growth methods is determined by the surface diffusion of Yb atoms during the three-dimensional growth process. Optical functions (n, k, α, ɛ1, ɛ2, Im ɛ1-1, neff, ɛeff) of ytterbium silicide films grown on Si(1 1 1) have been calculated from transmittance and reflectance spectra in the energy range of 0.1-6.2 eV. Two nearly discrete absorption bands have been observed in the electronic structure of Yb silicide films with different composition, which connected with interband transitions on divalent and trivalent Yb states. It was established that the reflection coefficient minimum in R-spectra at energies higher 4.2 eV corresponds to the state density minimum in Yb suicide between divalent and trivalent Yb states. It was shown from optical data that Yb silicide films have the semi-metallic properties with low state densities at energies less 0.4 eV and high state densities at 0.5-2.5 eV.

Electronic structure and reactivity of cobalt oxide dimers and their hexacarbonyl complexes: a density functional study.

PubMed

Uzunova, Ellie L; Mikosch, Hans

2012-03-29

The dimers of cobalt oxide (CoO)(2) with cyclic and open bent structure are studied with the B1LYP density functional; the ordering of states is validated by the CCSD(T) method. The D(2h)-symmetry rhombic dioxide Co(2)O(2) with antiferromagnetically ordered electrons on cobalt centers is the global minimum. The cyclic peroxide Co(2)(O(2)) with side-on-bonded dioxygen in (7)B(2) ground state is separated from the global minimum by an energy gap of 3.15 eV. The dioxide is highly reactive as indicated by the high value of proton affinity and chemical reactivity indices. The four-member ring structures are more stable than those with three-member ring or chain configuration. The thermodynamic stability toward dissociation to CoO increases upon carbonylation, whereas proton affinity and reactivity with release of molecular oxygen also increase. The global minimum of Co(2)O(2)(CO)(6) corresponds to a triplet state (3)A" with oxygen atoms shifted above the molecular plane of the rhombic dioxide Co(2)O(2). The SOMO-LUMO gap in the ground-state carbonylated dioxide is wider, compared to the same gap in the bare dicobalt dioxide. The peroxo-isomer Co(2)(O(2))(CO)(6) retains the planar Co(2)(O(2)) ring and is only stable in a high-spin state (7)A". The carbonylated clusters have increased reactivity in both redox and nucleophilic reactions, as a result of the increased electron density in the Co(2)O(2)-ring area.

The Effect of Minimum Wages on Adolescent Fertility: A Nationwide Analysis.

PubMed

Bullinger, Lindsey Rose

2017-03-01

To investigate the effect of minimum wage laws on adolescent birth rates in the United States. I used a difference-in-differences approach and vital statistics data measured quarterly at the state level from 2003 to 2014. All models included state covariates, state and quarter-year fixed effects, and state-specific quarter-year nonlinear time trends, which provided plausibly causal estimates of the effect of minimum wage on adolescent birth rates. A $1 increase in minimum wage reduces adolescent birth rates by about 2%. The effects are driven by non-Hispanic White and Hispanic adolescents. Nationwide, increasing minimum wages by $1 would likely result in roughly 5000 fewer adolescent births annually.

State-level minimum wage and heart disease death rates in the United States, 1980-2015: A novel application of marginal structural modeling.

PubMed

Van Dyke, Miriam E; Komro, Kelli A; Shah, Monica P; Livingston, Melvin D; Kramer, Michael R

2018-07-01

Despite substantial declines since the 1960's, heart disease remains the leading cause of death in the United States (US) and geographic disparities in heart disease mortality have grown. State-level socioeconomic factors might be important contributors to geographic differences in heart disease mortality. This study examined the association between state-level minimum wage increases above the federal minimum wage and heart disease death rates from 1980 to 2015 among 'working age' individuals aged 35-64 years in the US. Annual, inflation-adjusted state and federal minimum wage data were extracted from legal databases and annual state-level heart disease death rates were obtained from CDC Wonder. Although most minimum wage and health studies to date use conventional regression models, we employed marginal structural models to account for possible time-varying confounding. Quasi-experimental, marginal structural models accounting for state, year, and state × year fixed effects estimated the association between increases in the state-level minimum wage above the federal minimum wage and heart disease death rates. In models of 'working age' adults (35-64 years old), a $1 increase in the state-level minimum wage above the federal minimum wage was on average associated with ~6 fewer heart disease deaths per 100,000 (95% CI: -10.4, -1.99), or a state-level heart disease death rate that was 3.5% lower per year. In contrast, for older adults (65+ years old) a $1 increase was on average associated with a 1.1% lower state-level heart disease death rate per year (b = -28.9 per 100,000, 95% CI: -71.1, 13.3). State-level economic policies are important targets for population health research. Copyright © 2018 Elsevier Inc. All rights reserved.

Broad-Band Pump-Probe Spectroscopy Quantifies Ultrafast Solvation Dynamics of Proteins and Molecules.

PubMed

Jumper, Chanelle C; Arpin, Paul C; Turner, Daniel B; McClure, Scott D; Rafiq, Shahnawaz; Dean, Jacob C; Cina, Jeffrey A; Kovac, Philip A; Mirkovic, Tihana; Scholes, Gregory D

2016-11-17

In this work, we demonstrate the use of broad-band pump-probe spectroscopy to measure femtosecond solvation dynamics. We report studies of a rhodamine dye in methanol and cryptophyte algae light-harvesting proteins in aqueous suspension. Broad-band impulsive excitation generates a vibrational wavepacket that oscillates on the excited-state potential energy surface, destructively interfering with itself at the minimum of the surface. This destructive interference gives rise to a node at a certain probe wavelength that varies with time. This reveals the Gibbs free-energy changes of the excited-state potential energy surface, which equates to the solvation time correlation function. This method captures the inertial solvent response of water (∼40 fs) and the bimodal inertial response of methanol (∼40 and ∼150 fs) and reveals how protein-buried chromophores are sensitive to the solvent dynamics inside and outside of the protein environment.

Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian Exchange

PubMed Central

2015-01-01

We present a new computational approach for constant pH simulations in explicit solvent based on the combination of the enveloping distribution sampling (EDS) and Hamiltonian replica exchange (HREX) methods. Unlike constant pH methods based on variable and continuous charge models, our method is based on discrete protonation states. EDS generates a hybrid Hamiltonian of different protonation states. A smoothness parameter s is used to control the heights of energy barriers of the hybrid-state energy landscape. A small s value facilitates state transitions by lowering energy barriers. Replica exchange between EDS potentials with different s values allows us to readily obtain a thermodynamically accurate ensemble of multiple protonation states with frequent state transitions. The analysis is performed with an ensemble obtained from an EDS Hamiltonian without smoothing, s = ∞, which strictly follows the minimum energy surface of the end states. The accuracy and efficiency of this method is tested on aspartic acid, lysine, and glutamic acid, which have two protonation states, a histidine with three states, a four-residue peptide with four states, and snake cardiotoxin with eight states. The pKa values estimated with the EDS-HREX method agree well with the experimental pKa values. The mean absolute errors of small benchmark systems range from 0.03 to 0.17 pKa units, and those of three titratable groups of snake cardiotoxin range from 0.2 to 1.6 pKa units. This study demonstrates that EDS-HREX is a potent theoretical framework, which gives the correct description of multiple protonation states and good calculated pKa values. PMID:25061443

Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.

PubMed

Aslan, Mikail; Davis, Jack B A; Johnston, Roy L

2016-03-07

The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary nanoalloys are discussed. A detailed analysis of Pd-Co structural motifs and segregation effects is also presented. The maximal mixing energy corresponds to Pd atom compositions for which the number of mixed Pd-Co bonds is maximised. Global minimum clusters are distinguished from transition states by vibrational frequency analysis. HOMO-LUMO gap, electric dipole moment and vibrational frequency analyses are made to enable correlation with future experiments.

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model.

PubMed

Gozem, Samer; Huntress, Mark; Schapiro, Igor; Lindh, Roland; Granovsky, Alexander A; Angeli, Celestino; Olivucci, Massimo

2012-11-13

The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.

75 FR 72942 - Standard Instrument Approach Procedures, and Takeoff Minimums and Obstacle Departure Procedures...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-11-29

..., Takeoff Minimums and Obstacle DP, Amdt 3 Harvard, NE, Harvard State, RNAV (GPS) RWY 35, Orig Harvard, NE, Harvard State, Takeoff Minimums and Obstacle DP, Orig Harvard, NE, Harvard State, VOR/DME RNAV OR GPS RWY...

Determination of the Lowest-Energy States for the Model Distribution of Trained Restricted Boltzmann Machines Using a 1000 Qubit D-Wave 2X Quantum Computer.

PubMed

Koshka, Yaroslav; Perera, Dilina; Hall, Spencer; Novotny, M A

2017-07-01

The possibility of using a quantum computer D-Wave 2X with more than 1000 qubits to determine the global minimum of the energy landscape of trained restricted Boltzmann machines is investigated. In order to overcome the problem of limited interconnectivity in the D-Wave architecture, the proposed RBM embedding combines multiple qubits to represent a particular RBM unit. The results for the lowest-energy (the ground state) and some of the higher-energy states found by the D-Wave 2X were compared with those of the classical simulated annealing (SA) algorithm. In many cases, the D-Wave machine successfully found the same RBM lowest-energy state as that found by SA. In some examples, the D-Wave machine returned a state corresponding to one of the higher-energy local minima found by SA. The inherently nonperfect embedding of the RBM into the Chimera lattice explored in this work (i.e., multiple qubits combined into a single RBM unit were found not to be guaranteed to be all aligned) and the existence of small, persistent biases in the D-Wave hardware may cause a discrepancy between the D-Wave and the SA results. In some of the investigated cases, introduction of a small bias field into the energy function or optimization of the chain-strength parameter in the D-Wave embedding successfully addressed difficulties of the particular RBM embedding. With further development of the D-Wave hardware, the approach will be suitable for much larger numbers of RBM units.

Ground-state splitting of ultrashallow thermal donors with negative central-cell corrections in silicon

NASA Astrophysics Data System (ADS)

Hara, Akito; Awano, Teruyoshi

2017-06-01

Ultrashallow thermal donors (USTDs), which consist of light element impurities such as carbon, hydrogen, and oxygen, have been found in Czochralski silicon (CZ Si) crystals. To the best of our knowledge, these are the shallowest hydrogen-like donors with negative central-cell corrections in Si. We observed the ground-state splitting of USTDs by far-infrared optical absorption at different temperatures. The upper ground-state levels are approximately 4 meV higher than the ground-state levels. This energy level splitting is also consistent with that obtained by thermal excitation from the ground state to the upper ground state. This is direct evidence that the wave function of the USTD ground state is made up of a linear combination of conduction band minimums.

How do minimum cigarette price laws affect cigarette prices at the retail level?

PubMed Central

Feighery, E; Ribisl, K; Schleicher, N; Zellers, L; Wellington, N

2005-01-01

Objectives: Half of US states have minimum cigarette price laws that were originally passed to protect small independent retailers from unfair price competition with larger retailers. These laws prohibit cigarettes from being sold below a minimum price that is set by a formula. Many of these laws allow cigarette company promotional incentives offered to retailers, such as buydowns and master-type programmes, to be calculated into the formula. Allowing this provision has the potential to lower the allowable minimum price. This study assesses whether stores in states with minimum price laws have higher cigarette prices and lower rates of retailer participation in cigarette company promotional incentive programmes. Design: Retail cigarette prices and retailer participation in cigarette company incentive programmes in 2001 were compared in eight states with minimum price laws and seven states without them. New York State had the most stringent minimum price law at the time of the study because it excluded promotional incentive programmes in its price setting formula; cigarette prices in New York were compared to all other states included in the study. Results: Cigarette prices were not significantly different in our sample of US states with and without cigarette minimum price laws. Cigarette prices were significantly higher in New York stores than in the 14 other states combined. Conclusions: Most existing minimum cigarette price laws appear to have little impact on the retail price of cigarettes. This may be because they allow the use of promotional programmes, which are used by manufacturers to reduce cigarette prices. New York's strategy to disallow these types of incentive programmes may result in higher minimum cigarette prices, and should also be explored as a potential policy strategy to control cigarette company marketing practices in stores. Strict cigarette minimum price laws may have the potential to reduce cigarette consumption by decreasing demand through increased cigarette prices and reduced promotional activities at retail outlets. PMID:15791016

How do minimum cigarette price laws affect cigarette prices at the retail level?

PubMed

Feighery, E C; Ribisl, K M; Schleicher, N C; Zellers, L; Wellington, N

2005-04-01

Half of US states have minimum cigarette price laws that were originally passed to protect small independent retailers from unfair price competition with larger retailers. These laws prohibit cigarettes from being sold below a minimum price that is set by a formula. Many of these laws allow cigarette company promotional incentives offered to retailers, such as buydowns and master-type programmes, to be calculated into the formula. Allowing this provision has the potential to lower the allowable minimum price. This study assesses whether stores in states with minimum price laws have higher cigarette prices and lower rates of retailer participation in cigarette company promotional incentive programmes. Retail cigarette prices and retailer participation in cigarette company incentive programmes in 2001 were compared in eight states with minimum price laws and seven states without them. New York State had the most stringent minimum price law at the time of the study because it excluded promotional incentive programmes in its price setting formula; cigarette prices in New York were compared to all other states included in the study. Cigarette prices were not significantly different in our sample of US states with and without cigarette minimum price laws. Cigarette prices were significantly higher in New York stores than in the 14 other states combined. Most existing minimum cigarette price laws appear to have little impact on the retail price of cigarettes. This may be because they allow the use of promotional programmes, which are used by manufacturers to reduce cigarette prices. New York's strategy to disallow these types of incentive programmes may result in higher minimum cigarette prices, and should also be explored as a potential policy strategy to control cigarette company marketing practices in stores. Strict cigarette minimum price laws may have the potential to reduce cigarette consumption by decreasing demand through increased cigarette prices and reduced promotional activities at retail outlets.

Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene

NASA Astrophysics Data System (ADS)

Gavrilov, Nemanja; Salzmann, Susanne; Marian, Christel M.

2008-06-01

Minimum nuclear arrangements of the ground and low-lying excited electronic states of furan were obtained by means of (time dependent) Kohn-Sham density functional theory. A combined density functional/multi-reference configuration interaction method (DFT/MRCI) was employed to compute the spectral properties at these points. Multiple minima were found on the first excited singlet (S 1) potential energy hypersurface with electronic structures S1, S2, S3 corresponding to the 1 1A 2 (π → 3s-Ryd), 1 1B 2 (π → π ∗), and 2 1A 1 (π → π ∗) states in the vertical absorption spectrum, respectively. In analogy to recently published studies in thiophene [S. Salzmann, M. Kleinschmidt, J. Tatchen, R. Weinkauf, C.M. Marian, Phys. Chem. Chem. Phys. 10 (2008) 380] a deactivation mechanism for electronically excited furan was detected that involves the opening of the pentacyclic ring. We found a nearly barrierless relaxation pathway from the Franck-Condon region along a C-O bond-breaking coordinate. Hereby the initially excited 1B 2 (π → π ∗) state undergoes a conical intersection with a 1B 1 (π → σ ∗) state. The system can return to the electronic ground state through a second conical intersection of the 1(π → σ ∗) state before the minimum of that B 1 state is reached.

Thermodynamics of emergent magnetic charge screening in artificial spin ice

DOE PAGES

Farhan, Alan; Scholl, Andreas; Petersen, Charlotte F.; ...

2016-09-01

Electric charge screening is a fundamental principle governing the behaviour in a variety of systems in nature. Through reconfiguration of the local environment, the Coulomb attraction between electric charges is decreased, leading, for example, to the creation of polaron states in solids or hydration shells around proteins in water. Here, we directly visualize the real-time creation and decay of screened magnetic charge configurations in a two-dimensional artificial spin ice system, the dipolar dice lattice. By comparing the temperature dependent occurrence of screened and unscreened emergent magnetic charge defects, we determine that screened magnetic charges are indeed a result of localmore » energy reduction and appear as a transient minimum energy state before the system relaxes towards the predicted ground state. These results highlight the important role of emergent magnetic charges in artificial spin ice, giving rise to screened charge excitations and the emergence of exotic low-temperature configurations.« less

Quantum Entanglement and Chemical Reactivity.

PubMed

Molina-Espíritu, M; Esquivel, R O; López-Rosa, S; Dehesa, J S

2015-11-10

The water molecule and a hydrogenic abstraction reaction are used to explore in detail some quantum entanglement features of chemical interest. We illustrate that the energetic and quantum-information approaches are necessary for a full understanding of both the geometry of the quantum probability density of molecular systems and the evolution of a chemical reaction. The energy and entanglement hypersurfaces and contour maps of these two models show different phenomena. The energy ones reveal the well-known stable geometry of the models, whereas the entanglement ones grasp the chemical capability to transform from one state system to a new one. In the water molecule the chemical reactivity is witnessed through quantum entanglement as a local minimum indicating the bond cleavage in the dissociation process of the molecule. Finally, quantum entanglement is also useful as a chemical reactivity descriptor by detecting the transition state along the intrinsic reaction path in the hypersurface of the hydrogenic abstraction reaction corresponding to a maximally entangled state.

Thermodynamics of emergent magnetic charge screening in artificial spin ice

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

Farhan, Alan; Scholl, Andreas; Petersen, Charlotte F.

Electric charge screening is a fundamental principle governing the behaviour in a variety of systems in nature. Through reconfiguration of the local environment, the Coulomb attraction between electric charges is decreased, leading, for example, to the creation of polaron states in solids or hydration shells around proteins in water. Here, we directly visualize the real-time creation and decay of screened magnetic charge configurations in a two-dimensional artificial spin ice system, the dipolar dice lattice. By comparing the temperature dependent occurrence of screened and unscreened emergent magnetic charge defects, we determine that screened magnetic charges are indeed a result of localmore » energy reduction and appear as a transient minimum energy state before the system relaxes towards the predicted ground state. These results highlight the important role of emergent magnetic charges in artificial spin ice, giving rise to screened charge excitations and the emergence of exotic low-temperature configurations.« less

The Effect of an Increased Minimum Wage on Infant Mortality and Birth Weight

PubMed Central

Livingston, Melvin D.; Markowitz, Sara; Wagenaar, Alexander C.

2016-01-01

Objectives. To investigate the effects of state minimum wage laws on low birth weight and infant mortality in the United States. Methods. We estimated the effects of state-level minimum wage laws using a difference-in-differences approach on rates of low birth weight (< 2500 g) and postneonatal mortality (28–364 days) by state and month from 1980 through 2011. All models included state and year fixed effects as well as state-specific covariates. Results. Across all models, a dollar increase in the minimum wage above the federal level was associated with a 1% to 2% decrease in low birth weight births and a 4% decrease in postneonatal mortality. Conclusions. If all states in 2014 had increased their minimum wages by 1 dollar, there would likely have been 2790 fewer low birth weight births and 518 fewer postneonatal deaths for the year. PMID:27310355

The Effect of an Increased Minimum Wage on Infant Mortality and Birth Weight.

PubMed

Komro, Kelli A; Livingston, Melvin D; Markowitz, Sara; Wagenaar, Alexander C

2016-08-01

To investigate the effects of state minimum wage laws on low birth weight and infant mortality in the United States. We estimated the effects of state-level minimum wage laws using a difference-in-differences approach on rates of low birth weight (< 2500 g) and postneonatal mortality (28-364 days) by state and month from 1980 through 2011. All models included state and year fixed effects as well as state-specific covariates. Across all models, a dollar increase in the minimum wage above the federal level was associated with a 1% to 2% decrease in low birth weight births and a 4% decrease in postneonatal mortality. If all states in 2014 had increased their minimum wages by 1 dollar, there would likely have been 2790 fewer low birth weight births and 518 fewer postneonatal deaths for the year.

Thermodynamics of Polaronic States in Artificial Spin Ice

NASA Astrophysics Data System (ADS)

Farhan, Alan

Artificial spin ices represent a class of systems consisting of lithographically patterned nanomagnets arranged in two-dimensional geometries. They were initially introduced as a two-dimensional analogue to geometrically frustrated pyrochlore spin ice, and the most recent introduction of artificial spin ice systems with thermally activated moment fluctuations not only delivered the possibility to directly investigate geometrical frustration and emergent phenomena with real space imaging, but also paved the way to design and investigate new two-dimensional magnetic metamaterials, where material properties can be directly manipulated giving rise to properties that do not exist in nature. Here, taking advantage of cryogenic photoemission electron microscopy, and using the concept of emergent magnetic charges, we are able to directly visualize the creation and annihilation of screened emergent magnetic monopole defects in artificial spin ice. We observe that these polaronic states arise as intermediate states, separating an energetically excited out-of-equilibrium state and low-energy equilibrium configurations. They appear as a result of a local screening effect between emergent magnetic charge defects and their neighboring magnetic charges, thus forming a transient minimum, before the system approaches a global minimum with the least amount of emergent magnetic charge defects. This project is funded by the Swiss National Science Foundation.

Energy efficiency buildings program

NASA Astrophysics Data System (ADS)

1981-05-01

Progress is reported in developing techniques for auditing the energy performance of buildings. The ventilation of buildings and indoor air quality is discussed from the viewpoint of (1) combustion generated pollutants; (2) organic contaminants; (3) radon emanation, measurements, and control; (4) strategies for the field monitoring of indoor air quality; and (5) mechanical ventilation systems using air-to-air heat exchanges. The development of energy efficient windows to provide optimum daylight with minimal thermal losses in cold weather and minimum thermal gain in hot weather is considered as well as the production of high frequency solid state ballasts for fluorescent lights to provide more efficient lighting at a 25% savings over conventional core ballasts. Data compilation, analysis, and demonstration activities are summarized.

Ascent trajectory optimization for stratospheric airship with thermal effects

NASA Astrophysics Data System (ADS)

Guo, Xiao; Zhu, Ming

2013-09-01

Ascent trajectory optimization with thermal effects is addressed for a stratospheric airship. Basic thermal characteristics of the stratospheric airship are introduced. Besides, the airship’s equations of motion are constructed by including the factors about aerodynamic force, added mass and wind profiles which are developed based on horizontal-wind model. For both minimum-time and minimum-energy flights during ascent, the trajectory optimization problem is described with the path and terminal constraints in different scenarios and then, is converted into a parameter optimization problem by a direct collocation method. Sparse Nonlinear OPTimizer(SNOPT) is employed as a nonlinear programming solver and two scenarios are adopted. The solutions obtained illustrate that the trajectories are greatly affected by the thermal behaviors which prolong the daytime minimum-time flights of about 20.8% compared with that of nighttime in scenario 1 and of about 10.5% in scenario 2. And there is the same trend for minimum-energy flights. For the energy consumption of minimum-time flights, 6% decrease is abstained in scenario 1 and 5% decrease in scenario 2. However, a few energy consumption reduction is achieved for minimum-energy flights. Solar radiation is the principal component and the natural wind also affects the thermal behaviors of stratospheric airship during ascent. The relationship between take-off time and performance of airship during ascent is discussed. it is found that the take-off time at dusk is best choice for stratospheric airship. And in addition, for saving energy, airship prefers to fly downwind.

Energy Efficiency Maximization for WSNs with Simultaneous Wireless Information and Power Transfer

PubMed Central

Yu, Hongyan; Zhang, Yongqiang; Yang, Yuanyuan; Ji, Luyue

2017-01-01

Recently, the simultaneous wireless information and power transfer (SWIPT) technique has been regarded as a promising approach to enhance performance of wireless sensor networks with limited energy supply. However, from a green communication perspective, energy efficiency optimization for SWIPT system design has not been investigated in Wireless Rechargeable Sensor Networks (WRSNs). In this paper, we consider the tradeoffs between energy efficiency and three factors including spectral efficiency, the transmit power and outage target rate for two different modes, i.e., power splitting (PS) and time switching modes (TS), at the receiver. Moreover, we formulate the energy efficiency maximization problem subject to the constraints of minimum Quality of Service (QoS), minimum harvested energy and maximum transmission power as non-convex optimization problem. In particular, we focus on optimizing power control and power allocation policy in PS and TS modes to maximize energy efficiency of data transmission. For PS and TS modes, we propose the corresponding algorithm to characterize a non-convex optimization problem that takes into account the circuit power consumption and the harvested energy. By exploiting nonlinear fractional programming and Lagrangian dual decomposition, we propose suboptimal iterative algorithms to obtain the solutions of non-convex optimization problems. Furthermore, we derive the outage probability and effective throughput from the scenarios that the transmitter does not or partially know the channel state information (CSI) of the receiver. Simulation results illustrate that the proposed optimal iterative algorithm can achieve optimal solutions within a small number of iterations and various tradeoffs between energy efficiency and spectral efficiency, transmit power and outage target rate, respectively. PMID:28820496

Energy Efficiency Maximization for WSNs with Simultaneous Wireless Information and Power Transfer.

PubMed

Yu, Hongyan; Zhang, Yongqiang; Guo, Songtao; Yang, Yuanyuan; Ji, Luyue

2017-08-18

Recently, the simultaneous wireless information and power transfer (SWIPT) technique has been regarded as a promising approach to enhance performance of wireless sensor networks with limited energy supply. However, from a green communication perspective, energy efficiency optimization for SWIPT system design has not been investigated in Wireless Rechargeable Sensor Networks (WRSNs). In this paper, we consider the tradeoffs between energy efficiency and three factors including spectral efficiency, the transmit power and outage target rate for two different modes, i.e., power splitting (PS) and time switching modes (TS), at the receiver. Moreover, we formulate the energy efficiency maximization problem subject to the constraints of minimum Quality of Service (QoS), minimum harvested energy and maximum transmission power as non-convex optimization problem. In particular, we focus on optimizing power control and power allocation policy in PS and TS modes to maximize energy efficiency of data transmission. For PS and TS modes, we propose the corresponding algorithm to characterize a non-convex optimization problem that takes into account the circuit power consumption and the harvested energy. By exploiting nonlinear fractional programming and Lagrangian dual decomposition, we propose suboptimal iterative algorithms to obtain the solutions of non-convex optimization problems. Furthermore, we derive the outage probability and effective throughput from the scenarios that the transmitter does not or partially know the channel state information (CSI) of the receiver. Simulation results illustrate that the proposed optimal iterative algorithm can achieve optimal solutions within a small number of iterations and various tradeoffs between energy efficiency and spectral efficiency, transmit power and outage target rate, respectively.

Yang-Mills condensate as dark energy: A nonperturbative approach

NASA Astrophysics Data System (ADS)

Donà, Pietro; Marcianò, Antonino; Zhang, Yang; Antolini, Claudia

2016-02-01

Models based on the Yang-Mills condensate (YMC) have been advocated for in the literature and claimed as successful candidates for explaining dark energy. Several variations on this simple idea have been considered, the most promising of which are reviewed here. Nevertheless, the previously attained results relied heavily on the perturbative approach to the analysis of the effective Yang-Mills action, which is only adequate in the asymptotically free limit, and were extended into a regime, the infrared limit, in which confinement is expected. We show that if a minimum of the effective Lagrangian in θ =-Fμν aFa μ ν/2 exists, a YMC forms that drives the Universe toward an accelerated de Sitter phase. The details of the models depend weakly on the specific form of the effective Yang-Mills Lagrangian. Using nonperturbative techniques mutated from the functional renormalization-group procedure, we finally show that the minimum in θ of the effective Lagrangian exists. Thus, a YMC can actually take place. The nonperturbative model has properties similar to the ones in the perturbative model. In the early stage of the Universe, the YMC equation of state has an evolution that resembles the radiation component, i.e., wy→1 /3 . However, in the late stage, wy naturally runs to the critical state with wy=-1 , and the Universe transitions from a matter-dominated into a dark energy dominated stage only at latest time, at a redshift whose value depends on the initial conditions that are chosen while solving the dynamical system.

Implementation of optimal trajectory control of series resonant converter

NASA Technical Reports Server (NTRS)

Oruganti, Ramesh; Yang, James J.; Lee, Fred C.

1987-01-01

Due to the presence of a high-frequency LC tank circuit, the dynamics of a resonant converter are unpredictable. There is often a large surge of tank energy during transients. Using state-plane analysis technique, an optimal trajectory control utilizing the desired solution trajectory as the control law was previously proposed for the series resonant converters. The method predicts the fastest response possible with minimum energy surge in the resonant tank. The principle of the control and its experimental implementation are described here. The dynamics of the converter are shown to be close to time-optimal.

On the structure of critical energy levels for the cubic focusing NLS on star graphs

NASA Astrophysics Data System (ADS)

Adami, Riccardo; Cacciapuoti, Claudio; Finco, Domenico; Noja, Diego

2012-05-01

We provide information on a non-trivial structure of phase space of the cubic nonlinear Schrödinger (NLS) on a three-edge star graph. We prove that, in contrast to the case of the standard NLS on the line, the energy associated with the cubic focusing Schrödinger equation on the three-edge star graph with a free (Kirchhoff) vertex does not attain a minimum value on any sphere of constant L2-norm. We moreover show that the only stationary state with prescribed L2-norm is indeed a saddle point.

First-order irreversible thermodynamic approach to a simple energy converter

NASA Astrophysics Data System (ADS)

Arias-Hernandez, L. A.; Angulo-Brown, F.; Paez-Hernandez, R. T.

2008-01-01

Several authors have shown that dissipative thermal cycle models based on finite-time thermodynamics exhibit loop-shaped curves of power output versus efficiency, such as it occurs with actual dissipative thermal engines. Within the context of first-order irreversible thermodynamics (FOIT), in this work we show that for an energy converter consisting of two coupled fluxes it is also possible to find loop-shaped curves of both power output and the so-called ecological function versus efficiency. In a previous work Stucki [J. W. Stucki, Eur. J. Biochem. 109, 269 (1980)] used a FOIT approach to describe the modes of thermodynamic performance of oxidative phosphorylation involved in adenosine triphosphate (ATP) synthesis within mithochondrias. In that work the author did not use the mentioned loop-shaped curves and he proposed that oxidative phosphorylation operates in a steady state at both minimum entropy production and maximum efficiency simultaneously, by means of a conductance matching condition between extreme states of zero and infinite conductances, respectively. In the present work we show that all Stucki’s results about the oxidative phosphorylation energetics can be obtained without the so-called conductance matching condition. On the other hand, we also show that the minimum entropy production state implies both null power output and efficiency and therefore this state is not fulfilled by the oxidative phosphorylation performance. Our results suggest that actual efficiency values of oxidative phosphorylation performance are better described by a mode of operation consisting of the simultaneous maximization of both the so-called ecological function and the efficiency.

Ground state of high-density matter

NASA Technical Reports Server (NTRS)

Copeland, ED; Kolb, Edward W.; Lee, Kimyeong

1988-01-01

It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

PubMed

Montoya, Alejandro; Schlunke, Anna; Haynes, Brian S

2006-08-31

The interaction of atomic and molecular hydrogen with the Ag(111) surface is studied using periodic density functional total-energy calculations. This paper focuses on the site preference for adsorption, ordered structures, and energy barriers for H diffusion and H recombination. Chemisorbed H atoms are unstable with respect to the H(2) molecule in all adsorption sites below monolayer coverage. The three-hollow sites are energetically the most favorable for H chemisorption. The binding energy of H to the surface decreases slightly up to one monolayer, suggesting a small repulsive H-H interaction on nonadjacent sites. Subsurface and vacancy sites are energetically less favorable for H adsorption than on-top sites. Recombination of chemisorbed H atoms leads to the formation of gas-phase H(2) with no molecular chemisorbed state. Recombination is an exothermic process and occurs on the bridge site with a pronounced energy barrier. This energy barrier is significantly higher than that inferred from experimental temperature-programmed desorption (TPD) studies. However, there is significant permeability of H atoms through the recombination energy barrier at low temperatures, thus increasing the rate constant for H(2) desorption due to quantum tunneling effects, and improving the agreement between experiment and theory.

Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound.

PubMed

Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

2018-05-08

In order to explain the formation of low-temperature phases in stoichiometric Ni 2 MnGa magnetic shape memory alloy, we investigate the phase transformation paths from cubic austenite with Heusler structure to low-symmetry martensitic structures. We used ab initio calculations combined with the generalized solid state nudged elastic band method to determine the minimum energy path and corresponding changes in crystal lattice. The four-, five-, and seven-layered modulated phases of martensite (4O, 10M, and 14M) are built as the relaxed nanotwinned non-modulated (NM) phase. Despite having a total energy larger than the other martensitic phases, the 10M phase will spontaneously form at 0 K, because there is no energy barrier on the path and the energy decreases with a large negative slope. Moreover, a similar negative slope in the beginning of path is found also for the transformation to the 6M premartensite, which appears as a local minimum on the path leading further to 10M martensite. Transformation paths to other structures exhibit more or less significant barriers in the beginning hindering such a transformation from austenite. These findings correspond to experiment and demonstrates that the kinetics of the transformation is decisive for the selection of the particular low-symmetry structure.

Unitary Fermi gas in a harmonic trap

NASA Astrophysics Data System (ADS)

Chang, S. Y.; Bertsch, G. F.

2007-08-01

We present an ab initio calculation of small numbers of trapped, strongly interacting fermions using the Green’s function Monte Carlo method. The ground-state energy, density profile, and pairing gap are calculated for particle numbers N=2 22 using the parameter-free “unitary” interaction. Trial wave functions are taken in the form of correlated pairs in a harmonic oscillator basis. We find that the lowest energies are obtained with a minimum explicit pair correlation beyond that needed to exploit the degeneracy of oscillator states. We find that the energies can be well fitted by the expression aTFETF+Δmod(N,2) where ETF is the Thomas-Fermi energy of a noninteracting gas in the trap and Δ is the pairing gap. There is no evidence of a shell correction energy in the systematics, but the density distributions show pronounced shell effects. We find the value Δ=0.7±0.2ω for the pairing gap. This is smaller than the value found for the uniform gas at a density corresponding to the central density of the trapped gas.

VizieR Online Data Catalog: Rate coefficients for H2(v,j)+H2(v',j'

NASA Astrophysics Data System (ADS)

Mandy, M. E.

2016-11-01

State-specific rate coefficients for the dissociation of H2 result of collisions with H2 were calculated for all combinations of (v,j) with an internal energy below 1eV. Full-dimensional quasiclassical trajectories were calculated using the BMKP2 interaction potential with a minimum of 80000 trajectories at each translational energy. Additional large batches of trajectories were carried out to calculate the cross sections near the threshold to dissociation to attain the desired precision of the rate coefficients. A piecewise linear excitation function was used to calculate the rate coefficient between 100 and 100000K. The resulting state-specific rate coefficients, γ, were parametrized as a function of temperature over the range 600-10000K using: log10γ(t)=a+bz+cz2-d(1/t-1) where t=T/4500K and z=log10t. The values of the resulting rate coefficients were sensitive to the internal energy of both molecules, with initial vibrational energy having a slightly greater effect than rotational energy. This effect diminished as temperature increased. (15 data files).

Free-Energy Barrier of Filling a Spherical Cavity in the Presence of Line Tension: Implication to the Energy Barrier between the Cassie and Wenzel States on a Superhydrophobic Surface with Spherical Cavities.

PubMed

Iwamatsu, Masao

2016-09-20

The free-energy barrier of filling a spherical cavity having an inner wall of various wettabilities is studied. The morphology and free energy of a lens-shaped droplet are determined from the minimum of the free energy. The effect of line tension on the free energy is also studied. Then, the equilibrium contact angle of the droplet is determined from the generalized Young's equation. By increasing the droplet volume within the spherical cavity, the droplet morphology changes from spherical with an equilibrium contact angle of 180° to a lens with a convex meniscus, where the morphological complete drying transition occurs. By further increasing the droplet volume, the meniscus changes from convex to concave. Then, the lens-shaped droplet with concave meniscus spreads over the whole inner wall, resulting in an equilibrium contact angle of 0° to leave a spherical bubble, where the morphological complete wetting transition occurs. Finally, the whole cavity is filled with liquid. The free energy shows a barrier from complete drying to complete wetting as a function of droplet volume, which corresponds to the energy barrier between the Cassie and Wenzel states of the superhydrophobic surface with spherical cavities. The free-energy maximum occurs when the meniscus of the droplet becomes flat, and it is given by an analytic formula. The effect of line tension is expressed by the scaled line tension, and this effect is largest at the free-energy maximum. The positive line tension increases the free-energy maximum, which thus increases the stability of the Cassie superhydrophobic state, whereas the negative line tension destabilizes the superhydrophobic state.

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

NASA Astrophysics Data System (ADS)

Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

2014-06-01

Photodissociation pathways of nitromethane following π → π* electronic excitation are reported. The potential energy surfaces for four lowest singlet states are explored, and structures of many intermediates, dissociation limits, transition states, and minimum energy conical intersections were determined using the automated searching algorism called the global reaction route mapping strategy. Geometries are finally optimized at CASSCF(14e,11o) level and energies are computed at CAS(14o,11e)PT2 level. The calculated preferable pathways and important products qualitatively explain experimental observations. The major photodissociation product CH3 and NO2 (2B2) is formed by direct dissociation from the S1 state. Important pathways involving S1 and S0 states for production of various dissociation products CH3NO + O (1D), CH3O(X2E) + NO (X2Π), CH2NO + OH, and CH2O + HNO, as well as various isomerization pathways have been identified. Three roaming processes also have been identified: the O atom roaming in O dissociation from CH3NO2, the OH radical roaming in OH dissociation from CH2N(O)(OH), and the NO roaming in NO dissociation from CH3ONO.

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths.

PubMed

Isegawa, Miho; Liu, Fengyi; Maeda, Satoshi; Morokuma, Keiji

2014-06-28

Photodissociation pathways of nitromethane following π → π(*) electronic excitation are reported. The potential energy surfaces for four lowest singlet states are explored, and structures of many intermediates, dissociation limits, transition states, and minimum energy conical intersections were determined using the automated searching algorism called the global reaction route mapping strategy. Geometries are finally optimized at CASSCF(14e,11o) level and energies are computed at CAS(14o,11e)PT2 level. The calculated preferable pathways and important products qualitatively explain experimental observations. The major photodissociation product CH3 and NO2 ((2)B2) is formed by direct dissociation from the S1 state. Important pathways involving S1 and S0 states for production of various dissociation products CH3NO + O ((1)D), CH3O(X(2)E) + NO (X(2)Π), CH2NO + OH, and CH2O + HNO, as well as various isomerization pathways have been identified. Three roaming processes also have been identified: the O atom roaming in O dissociation from CH3NO2, the OH radical roaming in OH dissociation from CH2N(O)(OH), and the NO roaming in NO dissociation from CH3ONO.

Understanding the impact of Fc glycosylation on its conformational changes by molecular dynamics simulations and bioinformatics.

PubMed

Zhang, Yubo

2015-12-01

N-linked glycosylation of Fc at N297 plays an important role in its effector function, aberrance of which would cause disease pathogenesis. Here, we performed all-atom molecular dynamics simulations to explore the effects of Fc glycosylation on its dynamics behaviors. Firstly, equilibrium simulations suggested that Fc deglycosylation was able to induce residual flexibility in its CH2 domain. Besides, the free energy landscape revealed three minimum energy wells in deglycosylated Fc, representing its "open", "semi-closed" and "closed" states. However, we could only observe the "open" state of glycosylated Fc. Supportively, principal component analysis emphasized the prominent motion of delyclosylated Fc and dynamically depicted how it changed from the "open" state to its "closed" state. Secondly, we studied the recognition mechanism of the Fc binding to its partners. Energy decomposition analysis identified key residues of Fc to recognize its two partners P13 and P34. Evidently, electrostatic potential surfaces showed that electrostatic attraction helped to stabilize the interaction between Fc and its partners. Also, relative binding free energies explained different binding affinities in Fc-P13 and Fc-P34. Collectively, these results together provided the structural basis for understanding conformational changes of deglycosylated Fc and the recognition mechanism of the Fc binding to its partners.

Ferromagnetic core valve gives rapid action on minimum energy

NASA Technical Reports Server (NTRS)

Larson, A. V.; Tinkham, J. P.

1967-01-01

Miniature solenoid valve controls propellant flow during tests on a coaxial plasma accelerator. It uses an advanced ferromagnetic core design which meets all the rapid-acting requirements with a minimum of input energy.

Potential of mean force between two hydrophobic solutes in water.

PubMed

Southall, Noel T; Dill, Ken A

2002-12-10

We study the potential of mean force between two nonpolar solutes in the Mercedes Benz model of water. Using NPT Monte Carlo simulations, we find that the solute size determines the relative preference of two solute molecules to come into contact ('contact minimum') or to be separated by a single layer of water ('solvent-separated minimum'). Larger solutes more strongly prefer the contacting state, while smaller solutes have more tendency to become solvent-separated, particularly in cold water. The thermal driving forces oscillate with solute separation. Contacts are stabilized by entropy, whereas solvent-separated solute pairing is stabilized by enthalpy. The free energy of interaction for small solutes is well-approximated by scaled-particle theory. Copyright 2002 Elsevier Science B.V.

The Minimum Binding Energy and Size of Doubly Muonic D3 Molecule

NASA Astrophysics Data System (ADS)

Eskandari, M. R.; Faghihi, F.; Mahdavi, M.

The minimum energy and size of doubly muonic D3 molecule, which two of the electrons are replaced by the much heavier muons, are calculated by the well-known variational method. The calculations show that the system possesses two minimum positions, one at typically muonic distance and the second at the atomic distance. It is shown that at the muonic distance, the effective charge, zeff is 2.9. We assumed a symmetric planar vibrational model between two minima and an oscillation potential energy is approximated in this region.

Nucleotide-dependent conformational states of actin

PubMed Central

Pfaendtner, Jim; Branduardi, Davide; Parrinello, Michele; Pollard, Thomas D.; Voth, Gregory A.

2009-01-01

The influence of the state of the bound nucleotide (ATP, ADP-Pi, or ADP) on the conformational free-energy landscape of actin is investigated. Nucleotide-dependent folding of the DNase-I binding (DB) loop in monomeric actin and the actin trimer is carried out using all-atom molecular dynamics (MD) calculations accelerated with a multiscale implementation of the metadynamics algorithm. Additionally, an investigation of the opening and closing of the actin nucleotide binding cleft is performed. Nucleotide-dependent free-energy profiles for all of these conformational changes are calculated within the framework of metadynamics. We find that in ADP-bound monomer, the folded and unfolded states of the DB loop have similar relative free-energy. This result helps explain the experimental difficulty in obtaining an ordered crystal structure for this region of monomeric actin. However, we find that in the ADP-bound actin trimer, the folded DB loop is stable and in a free-energy minimum. It is also demonstrated that the nucleotide binding cleft favors a closed conformation for the bound nucleotide in the ATP and ADP-Pi states, whereas the ADP state favors an open confirmation, both in the monomer and trimer. These results suggest a mechanism of allosteric interactions between the nucleotide binding cleft and the DB loop. This behavior is confirmed by an additional simulation that shows the folding free-energy as a function of the nucleotide cleft width, which demonstrates that the barrier for folding changes significantly depending on the value of the cleft width. PMID:19620726

Emerging trends in the sea state of the Beaufort and Chukchi seas

NASA Astrophysics Data System (ADS)

Thomson, Jim; Fan, Yalin; Stammerjohn, Sharon; Stopa, Justin; Rogers, W. Erick; Girard-Ardhuin, Fanny; Ardhuin, Fabrice; Shen, Hayley; Perrie, Will; Shen, Hui; Ackley, Steve; Babanin, Alex; Liu, Qingxiang; Guest, Peter; Maksym, Ted; Wadhams, Peter; Fairall, Chris; Persson, Ola; Doble, Martin; Graber, Hans; Lund, Bjoern; Squire, Vernon; Gemmrich, Johannes; Lehner, Susanne; Holt, Benjamin; Meylan, Mike; Brozena, John; Bidlot, Jean-Raymond

2016-09-01

The sea state of the Beaufort and Chukchi seas is controlled by the wind forcing and the amount of ice-free water available to generate surface waves. Clear trends in the annual duration of the open water season and in the extent of the seasonal sea ice minimum suggest that the sea state should be increasing, independent of changes in the wind forcing. Wave model hindcasts from four selected years spanning recent conditions are consistent with this expectation. In particular, larger waves are more common in years with less summer sea ice and/or a longer open water season, and peak wave periods are generally longer. The increase in wave energy may affect both the coastal zones and the remaining summer ice pack, as well as delay the autumn ice-edge advance. However, trends in the amount of wave energy impinging on the ice-edge are inconclusive, and the associated processes, especially in the autumn period of new ice formation, have yet to be well-described by in situ observations. There is an implicit trend and evidence for increasing wave energy along the coast of northern Alaska, and this coastal signal is corroborated by satellite altimeter estimates of wave energy.

On energetic prerequisites of attracting electrons

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

Sundholm, Dage

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

Modeling renewable portfolio standards for the annual energy outlook 1998 - electricity market module

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

NONE

The Electricity Market Module (EMM) is the electricity supply component of the National Energy Modeling System (NEMS). The EMM represents the generation, transmission, and pricing of electricity. It consists of four submodules: the Electricity Capacity Planning (ECP) Submodule, the Electricity Fuel Dispatch (EFD) Submodule, the Electricity Finance and Pricing (EFP) Submodule, and the Load and Demand-Side Management (LDSM) Submodule. For the Annual Energy Outlook 1998 (AEO98), the EMM has been modified to represent Renewable Portfolio Standards (RPS), which are included in many of the Federal and state proposals for deregulating the electric power industry. A RPS specifies that electricity suppliersmore » must produce a minimum level of generation using renewable technologies. Producers with insufficient renewable generating capacity can either build new plants or purchase {open_quotes}credits{close_quotes} from other suppliers with excess renewable generation. The representation of a RPS involves revisions to the ECP, EFD, and the EFP. The ECP projects capacity additions required to meet the minimum renewable generation levels in future years. The EFD determines the sales and purchases of renewable credits for the current year. The EFP incorporates the cost of building capacity and trading credits into the price of electricity.« less

High-Level ab initio electronic structure calculations of Water Clusters (H2O)16 and (H2O)17: a new global minimum for (H2O)16

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

Yoo, Soohaeng; Apra, Edoardo; Zeng, Xiao Cheng

The lowest-energy structures of water clusters (H2O)16 and (H2O)17 were revisited at the MP2 and CCSD(T) levels of theory. A new global minimum structure for (H2O)16 was found at the MP2 and CCSD(T) levels of theory and the effect of zero-point energy corrections on the relative stability of the low-lying minimum energy structures was assessed. For (H2O)17 the CCSD(T) calculations confirm the previously found at the MP2 level of theory "interior" arrangement (fully coordinated water molecule inside a spherical cluster) as the global minimum.

High-Level ab-initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17 : a New Global Minimum for (H2O)16

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

Yoo, Soohaeng; Apra, Edoardo; Zeng, X.C.

The lowest-energy structures of water clusters (H2O)16 and (H2O)17 were revisited at the MP2 and CCSD(T) levels of theory. A new global minimum structure for (H2O)16 was found at both the MP2 and CCSD(T) levels of theory, and the effect of zero-point energy corrections on the relative stability of the low-lying minimum energy structures was assessed. For (H2O)17, the CCSD(T) calculations confirm the previously found at the MP2 level of theory interior arrangement (fully coordinated water molecule inside a spherical cluster) as the global minimum

Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways.

PubMed

Templeton, Clark; Chen, Szu-Hua; Fathizadeh, Arman; Elber, Ron

2017-10-21

The calculation of minimum energy or minimum free energy paths is an important step in the quantitative and qualitative studies of chemical and physical processes. The computations of these coordinates present a significant challenge and have attracted considerable theoretical and computational interest. Here we present a new local-global approach to study reaction coordinates, based on a gradual optimization of an action. Like other global algorithms, it provides a path between known reactants and products, but it uses a local algorithm to extend the current path in small steps. The local-global approach does not require an initial guess to the path, a major challenge for global pathway finders. Finally, it provides an exact answer (the steepest descent path) at the end of the calculations. Numerical examples are provided for the Mueller potential and for a conformational transition in a solvated ring system.

Resonance of relativistic electrons with electromagnetic ion cyclotron waves

DOE PAGES

Denton, R. E.; Jordanova, V. K.; Bortnik, J.

2015-06-29

Relativistic electrons have been thought to more easily resonate with electromagnetic ion cyclotron EMIC waves if the total density is large. We show that, for a particular EMIC mode, this dependence is weak due to the dependence of the wave frequency and wave vector on the density. A significant increase in relativistic electron minimum resonant energy might occur for the H band EMIC mode only for small density, but no changes in parameters significantly decrease the minimum resonant energy from a nominal value. The minimum resonant energy depends most strongly on the thermal velocity associated with the field line motionmore » of the hot ring current protons that drive the instability. High density due to a plasmasphere or plasmaspheric plume could possibly lead to lower minimum resonance energy by causing the He band EMIC mode to be dominant. We demonstrate these points using parameters from a ring current simulation.« less

Thermally activated switching at long time scales in exchange-coupled magnetic grains

NASA Astrophysics Data System (ADS)

Almudallal, Ahmad M.; Mercer, J. I.; Whitehead, J. P.; Plumer, M. L.; van Ek, J.; Fal, T. J.

2015-10-01

Rate coefficients of the Arrhenius-Néel form are calculated for thermally activated magnetic moment reversal for dual layer exchange-coupled composite (ECC) media based on the Langer formalism and are applied to study the sweep rate dependence of M H hysteresis loops as a function of the exchange coupling I between the layers. The individual grains are modeled as two exchange-coupled Stoner-Wohlfarth particles from which the minimum energy paths connecting the minimum energy states are calculated using a variant of the string method and the energy barriers and attempt frequencies calculated as a function of the applied field. The resultant rate equations describing the evolution of an ensemble of noninteracting ECC grains are then integrated numerically in an applied field with constant sweep rate R =-d H /d t and the magnetization calculated as a function of the applied field H . M H hysteresis loops are presented for a range of values I for sweep rates 105Oe /s ≤R ≤1010Oe /s and a figure of merit that quantifies the advantages of ECC media is proposed. M H hysteresis loops are also calculated based on the stochastic Landau-Lifshitz-Gilbert equations for 108Oe /s ≤R ≤1010Oe /s and are shown to be in good agreement with those obtained from the direct integration of rate equations. The results are also used to examine the accuracy of certain approximate models that reduce the complexity associated with the Langer-based formalism and which provide some useful insight into the reversal process and its dependence on the coupling strength and sweep rate. Of particular interest is the clustering of minimum energy states that are separated by relatively low-energy barriers into "metastates." It is shown that while approximating the reversal process in terms of "metastates" results in little loss of accuracy, it can reduce the run time of a kinetic Monte Carlo (KMC) simulation of the magnetic decay of an ensemble of dual layer ECC media by 2 -3 orders of magnitude. The essentially exact results presented in this work for two coupled grains are analogous to the Stoner-Wohlfarth model of a single grain and serve as an important precursor to KMC-based simulation studies on systems of interacting dual layer ECC media.

Kinetics of pattern formation in symmetric diblock copolymer melts

NASA Astrophysics Data System (ADS)

Ren, Yongzhi; Müller, Marcus

2018-05-01

In equilibrium, copolymers self-assemble into spatially modulated phases with long-range order. When the system is quenched far below the order-disorder transition temperature, however, such an idealized, defect-free structure is difficult to obtain in experiments and simulations, instead a fingerprint-like structure forms. The relaxation toward long-range order is very protracted because it involves numerous thermally activated processes, and the rugged free-energy landscape has been likened to that of glass-forming systems. Using large-scale particle-based simulations of high-aspect-ratio, quasi-two-dimensional systems with periodic boundary condition, we study the kinetics of structure formation in symmetric, lamella-forming diblock copolymers after a quench from the disordered state. We characterize the ordering process by the correlation length of the lamellar structure and its Euler characteristic and observe that the growth of the correlation length and the rate of change of the Euler characteristic significantly slow down in the range of incompatibilities, 15 ≤ χN ≤ 20, studied. The increase of the time scale of ordering is, however, gradual. The density fields of snapshots of the particle-based simulations are used as starting values for self-consistent field theory (SCFT) calculations. The latter converge to the local, metastable minimum of the free-energy basin. This combination of particle-based simulations and SCFT calculations allows us to relate an instantaneous configuration of the particle-based model to a corresponding metastable free-energy minimum of SCFT—the inherent morphology—and we typically observe that a change of a free-energy basin is associated with a change of the Euler characteristic of the particle-based morphology, i.e., changes of free-energy basins are correlated to changes of the domain topology. Subsequently, we employ the string method in conjunction with SCFT to study the minimum free-energy paths (MFEPs) of changes of the domain topology. Since the time scales of relaxing toward the inherent morphology within a free-energy basin and jumps between free-energy basins are not well separated, the MFEP may overestimate the barriers encountered in the course of ordering.

Evolutionary Strategies for Protein Folding

NASA Astrophysics Data System (ADS)

Murthy Gopal, Srinivasa; Wenzel, Wolfgang

2006-03-01

The free energy approach for predicting the protein tertiary structure describes the native state of a protein as the global minimum of an appropriate free-energy forcefield. The low-energy region of the free-energy landscape of a protein is extremely rugged. Efficient optimization methods must therefore speed up the search for the global optimum by avoiding high energy transition states, adapt large scale moves or accept unphysical intermediates. Here we investigate an evolutionary strategies(ES) for optimizing a protein conformation in our all-atom free-energy force field([1],[2]). A set of random conformations is evolved using an ES to get a diverse population containing low energy structure. The ES is shown to balance energy improvement and yet maintain diversity in structures. The ES is implemented as a master-client model for distributed computing. Starting from random structures and by using this optimization technique, we were able to fold a 20 amino-acid helical protein and 16 amino-acid beta hairpin[3]. We compare ES to basin hopping method. [1]T. Herges and W. Wenzel,Biophys.J. 87,3100(2004) [2] A. Verma and W. Wenzel Stabilization and folding of beta-sheet and alpha-helical proteins in an all-atom free energy model(submitted)(2005) [3] S. M. Gopal and W. Wenzel Evolutionary Strategies for Protein Folding (in preparation)

On the importance of full-dimensionality in low-energy molecular scattering calculations

PubMed Central

Faure, Alexandre; Jankowski, Piotr; Stoecklin, Thierry; Szalewicz, Krzysztof

2016-01-01

Scattering of H2 on CO is of great importance in astrophysics and also is a benchmark system for comparing theory to experiment. We present here a new 6-dimensional potential energy surface for the ground electronic state of H2-CO with an estimated uncertainty of about 0.6 cm−1 in the global minimum region, several times smaller than achieved earlier. This potential has been used in nearly exact 6-dimensional quantum scattering calculations to compute state-to-state cross-sections measured in low-energy crossed-beam experiments. Excellent agreement between theory and experiment has been achieved in all cases. We also show that the fully 6-dimensional approach is not needed with the current accuracy of experimental data since an equally good agreement with experiment was obtained using only a 4-dimensional treatment, which validates the rigid-rotor approach widely used in scattering calculations. This finding, which disagrees with some literature statements, is important since for larger systems full-dimensional scattering calculations are currently not possible. PMID:27333870

Altitude transitions in energy climbs

NASA Technical Reports Server (NTRS)

Weston, A. R.; Cliff, E. M.; Kelley, H. J.

1982-01-01

The aircraft energy-climb trajectory for configurations with a sharp transonic drag rise is well known to possess two branches in the altitude/Mach-number plane. Transition in altitude between the two branches occurs instantaneously, a 'corner' in the minimum-time solution obtained with the energy-state model. If the initial and final values of altitude do not lie on the energy-climb trajectory, then additional jumps (crude approximations to dives and zooms) are required at the initial and terminal points. With a singular-perturbation approach, a 'boundary-layer' correction is obtained for each altitude jump, the transonic jump being a so-called 'internal' boundary layer, different in character from the initial and terminal layers. The determination of this internal boundary layer is examined and some computational results for an example presented.

Variational energy principle for compressible, baroclinic flow. 2: Free-energy form of Hamilton's principle

NASA Technical Reports Server (NTRS)

Schmid, L. A.

1977-01-01

The first and second variations are calculated for the irreducible form of Hamilton's Principle that involves the minimum number of dependent variables necessary to describe the kinetmatics and thermodynamics of inviscid, compressible, baroclinic flow in a specified gravitational field. The form of the second variation shows that, in the neighborhood of a stationary point that corresponds to physically stable flow, the action integral is a complex saddle surface in parameter space. There exists a form of Hamilton's Principle for which a direct solution of a flow problem is possible. This second form is related to the first by a Friedrichs transformation of the thermodynamic variables. This introduces an extra dependent variable, but the first and second variations are shown to have direct physical significance, namely they are equal to the free energy of fluctuations about the equilibrium flow that satisfies the equations of motion. If this equilibrium flow is physically stable, and if a very weak second order integral constraint on the correlation between the fluctuations of otherwise independent variables is satisfied, then the second variation of the action integral for this free energy form of Hamilton's Principle is positive-definite, so the action integral is a minimum, and can serve as the basis for a direct trail and error solution. The second order integral constraint states that the unavailable energy must be maximum at equilibrium, i.e. the fluctuations must be so correlated as to produce a second order decrease in the total unavailable energy.

On the critical flame radius and minimum ignition energy for spherical flame initiation

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

Chen, Zheng; Burke, M. P.; Ju, Yiguang

2011-01-01

Spherical flame initiation from an ignition kernel is studied theoretically and numerically using different fuel/oxygen/helium/argon mixtures (fuel: hydrogen, methane, and propane). The emphasis is placed on investigating the critical flame radius controlling spherical flame initiation and its correlation with the minimum ignition energy. It is found that the critical flame radius is different from the flame thickness and the flame ball radius and that their relationship depends strongly on the Lewis number. Three different flame regimes in terms of the Lewis number are observed and a new criterion for the critical flame radius is introduced. For mixtures with Lewis numbermore » larger than a critical Lewis number above unity, the critical flame radius is smaller than the flame ball radius but larger than the flame thickness. As a result, the minimum ignition energy can be substantially over-predicted (under-predicted) based on the flame ball radius (the flame thickness). The results also show that the minimum ignition energy for successful spherical flame initiation is proportional to the cube of the critical flame radius. Furthermore, preferential diffusion of heat and mass (i.e. the Lewis number effect) is found to play an important role in both spherical flame initiation and flame kernel evolution after ignition. It is shown that the critical flame radius and the minimum ignition energy increase significantly with the Lewis number. Therefore, for transportation fuels with large Lewis numbers, blending of small molecule fuels or thermal and catalytic cracking will significantly reduce the minimum ignition energy.« less

Design of Standards and Labeling programs in Chile: Techno-Economic Analysis for Refrigerators

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

Letschert, Virginie E.; McNeil, Michael A.; Pavon, Mariana

2013-05-01

Lawrence Berkeley National Laboratory is a global leader in the study of energy efficiency and its effective implementation through government policy. The Energy Analysis and Environmental Impacts Department of LBNL’s Environmental Energy Technologies Division provides technical assistance to help federal, stat e and local government agencies in the United States, and throughout the world, develop long-term strategies, policy, and programs to encourage energy efficiency in all sectors and industries. In the past, LBNL has assisted staff of various countries government agencies and their con tractors in providing methodologies to analyze cost-effectiveness of regulations and asses s overall national impacts ofmore » efficiency programs. The paper presents the work done in collaboration with the Ministry of Energy (MoE) in Chile and the Collaborative Labeling Appliance Standards Programs (CLASP) on designing a Minimum Energy Performance Standards (MEPS) and ext ending the current labeling program for refrigerators.« less

Defects responsible for abnormal n-type conductivity in Ag-excess doped PbTe thermoelectrics

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

Ryu, Byungki, E-mail: byungkiryu@keri.re.kr; Lee, Jae Ki; Lee, Ji Eun

Density functional calculations have been performed to investigate the role of Ag defects in PbTe thermoelectric materials. Ag-defects can be either donor, acceptor, or isovalent neutral defect. When Ag is heavily doped in PbTe, the neutral (Ag-Ag) dimer defect at Pb-site is formed and the environment changes to the Pb-rich/Te-poor condition. Under Pb-rich condition, the ionized Ag-interstitial defect (Ag{sub I}{sup +}) becomes the major donor. The formation energy of Ag{sub I}{sup +} is smaller than other native and Ag-related defects. Also it is found that Ag{sub I}{sup +} is an effective dopant. There is no additional impurity state near themore » band gap and the conduction band minimum. The charge state of Ag{sub I}{sup +} defect is maintained even when the Fermi level is located above the conduction band minimum. The diffusion constant of Ag{sub I}{sup +} is calculated based on the temperature dependent Fermi level, formation energy, and migration energy. When T > 550 K, the diffusion length of Ag within a few minutes is comparable to the grain size of the polycrystalline PbTe, implying that Ag is dissolved into PbTe and this donor defect is distributed over the whole lattice in Ag-excess doped polycrystalline PbTe. The predicted solubility of Ag{sub I}{sup +} well explains the increased electron carrier concentration and electrical conductivity reported in Ag-excess doped polycrystalline PbTe at T = 450–750 K [Pei et al., Adv. Energy Mater. 1, 291 (2011)]. In addition, we suggest that this abnormal doping behavior is also found for Au-doped PbTe.« less

Revisiting and Computing Reaction Coordinates with Directional Milestoning

PubMed Central

Kirmizialtin, Serdal; Elber, Ron

2011-01-01

The method of Directional Milestoning is revisited. We start from an exact and more general expression and state the conditions and validity of the memory-loss approximation. An algorithm to compute a reaction coordinate from Directional Milestoning data is presented. The reaction coordinate is calculated as a set of discrete jumps between Milestones that maximizes the flux between two stable states. As an application we consider a conformational transition in solvated Adenosine. We compare a long molecular dynamic trajectory with Directional Milestoning and discuss the differences between the maximum flux path and minimum energy coordinates. PMID:21500798

Electrically active induced energy levels and metastability of B and N vacancy-complexes in 4H–SiC

NASA Astrophysics Data System (ADS)

Igumbor, E.; Olaniyan, O.; Mapasha, R. E.; Danga, H. T.; Omotoso, E.; Meyer, W. E.

2018-05-01

Electrically active induced energy levels in semiconductor devices could be beneficial to the discovery of an enhanced p or n-type semiconductor. Nitrogen (N) implanted into 4H–SiC is a high energy process that produced high defect concentrations which could be removed during dopant activation annealing. On the other hand, boron (B) substituted for silicon in SiC causes a reduction in the number of defects. This scenario leads to a decrease in the dielectric properties and induced deep donor and shallow acceptor levels. Complexes formed by the N, such as the nitrogen-vacancy centre, have been reported to play a significant role in the application of quantum bits. In this paper, results of charge states thermodynamic transition level of the N and B vacancy-complexes in 4H–SiC are presented. We explore complexes where substitutional N/N or B/B sits near a Si (V) or C (V) vacancy to form vacancy-complexes (NV, NV, NV, NV, BV, BV, BV and BV). The energies of formation of the N related vacancy-complexes showed the NV to be energetically stable close to the valence band maximum in its double positive charge state. The NV is more energetically stable in the double negative charge state close to the conduction band minimum. The NV on the other hand, induced double donor level and the NV induced a double acceptor level. For B related complexes, the BV and BV were energetically stable in their single positive charge state close to the valence band maximum. As the Fermi energy is varied across the band gap, the neutral and single negative charge states of the BV become more stable at different energy levels. B and N related complexes exhibited charge state controlled metastability behaviour.

Near-Optimal Re-Entry Trajectories for Reusable Launch Vehicles

NASA Technical Reports Server (NTRS)

Chou, H.-C.; Ardema, M. D.; Bowles, J. V.

1997-01-01

A near-optimal guidance law for the descent trajectory for earth orbit re-entry of a fully reusable single-stage-to-orbit pure rocket launch vehicle is derived. A methodology is developed to investigate using both bank angle and altitude as control variables and selecting parameters that maximize various performance functions. The method is based on the energy-state model of the aircraft equations of motion. The major task of this paper is to obtain optimal re-entry trajectories under a variety of performance goals: minimum time, minimum surface temperature, minimum heating, and maximum heading change; four classes of trajectories were investigated: no banking, optimal left turn banking, optimal right turn banking, and optimal bank chattering. The cost function is in general a weighted sum of all performance goals. In particular, the trade-off between minimizing heat load into the vehicle and maximizing cross range distance is investigated. The results show that the optimization methodology can be used to derive a wide variety of near-optimal trajectories.

Potential energy surface and quantum dynamics study of rovibrational states for HO(3) (X (2)A'').

PubMed

Braams, Bastiaan J; Yu, Hua-Gen

2008-06-07

An analytic potential energy surface has been constructed by fitting to about 28 thousand energy points for the electronic ground-state (X (2)A'') of HO(3). The energy points are calculated using a hybrid density functional HCTH and a large basis set aug-cc-pVTZ, i.e., a HCTH/aug-cc-pVTZ density functional theory (DFT) method. The DFT calculations show that the trans-HO(3) isomer is the global minimum with a potential well depth of 9.94 kcal mol(-1) with respect to the OH + O(2) asymptote. The equilibrium geometry of the cis-HO(3) conformer is located 1.08 kcal mol(-1) above that of the trans-HO(3) one with an isomerization barrier of 2.41 kcal mol(-1) from trans- to cis-HO(3). By using this surface, a rigorous quantum dynamics (QD) study has been carried out for computing the rovibrational energy levels of HO(3). The calculated results determine a dissociation energy of 6.15 kcal mol(-1), which is in excellent agreement with the experimental value of Lester et al. [J. Phys. Chem. A, 2007, 111, 4727.].

A finite-state, finite-memory minimum principle, part 2

NASA Technical Reports Server (NTRS)

Sandell, N. R., Jr.; Athans, M.

1975-01-01

In part 1 of this paper, a minimum principle was found for the finite-state, finite-memory (FSFM) stochastic control problem. In part 2, conditions for the sufficiency of the minimum principle are stated in terms of the informational properties of the problem. This is accomplished by introducing the notion of a signaling strategy. Then a min-H algorithm based on the FSFM minimum principle is presented. This algorithm converges, after a finite number of steps, to a person - by - person extremal solution.

DFT study of gases adsorption on sharp tip nano-catalysts surface for green fertilizer synthesis

NASA Astrophysics Data System (ADS)

Yahya, Noorhana; Irfan, Muhammad; Shafie, Afza; Soleimani, Hassan; Alqasem, Bilal; Rehman, Zia Ur; Qureshi, Saima

2016-11-01

The energy minimization and spin modifications of sorbates with sorbents in magnetic induction method (MIM) play a vital role in yield of fertilizer. Hence, in this article the focus of study is the interaction of sorbates/reactants (H2, N2 and CO2) in term of average total adsorption energies, average isosteric heats of adsorption energies, magnetic moments, band gaps energies and spin modifications over identical cone tips nanocatalyst (sorbents) of Fe2O3, Fe3O4 (magnetic), CuO and Al2O3 (non-magnetic) for green nano-fertilizer synthesis. Study of adsorption energy, band structures and density of states of reactants with sorbents are purely classical and quantum mechanical based concepts that are vividly illustrated and supported by ADSORPTION LOCATOR and Cambridge Seriel Total Energy Package (CASTEP) modules following classical and first principle DFT simulation study respectively. Maximum values of total average energies, total average adsorption energies and average adsorption energies of H2, N2 and CO2 molecules are reported as -14.688 kcal/mol, -13.444 kcal/mol, -3.130 kcal/mol, - kcal/mol and -6.348 kcal/mol over Al2O3 cone tips respectively and minimum over magnetic cone tips. Whereas, the maximum and average minimum values of average isosteric heats of adsorption energies of H2, N2 and CO2 molecules are figured out to be 3.081 kcal/mol, 4.842 kcal/mol and 6.848 kcal/mol, 0.988 kcal/mol, 1.554 kcal/mol and 2.236 kcal/mol over aluminum oxide and Fe3O4 cone tips respectively. In addition to the adsorption of reactants over identical cone sorbents the maximum and minimum values of net spin, electrons and number of bands for magnetite and aluminum oxide cone structures are attributed to 82 and zero, 260 and 196, 206 and 118 for Fe3O4 and Al2O3 cones respectively. Maximum and least observed values of band gap energies are figured out to be 0.188 eV and 0.018 eV with Al2O3 and Fe3O4 cone structures respectively. Ultimately, with the adsorption of reactants an identical increment of 14 electrons each in up and down spins is resulted.

The dependence of the ultrafast relaxation kinetics of the S2 and S1 states in β-carotene homologs and lycopene on conjugation length studied by femtosecond time-resolved absorption and Kerr-gate fluorescence spectroscopies

NASA Astrophysics Data System (ADS)

Kosumi, Daisuke; Fujiwara, Masazumi; Fujii, Ritsuko; Cogdell, Richard J.; Hashimoto, Hideki; Yoshizawa, Masayuki

2009-06-01

The ultrafast relaxation kinetics of all-trans-β-carotene homologs with varying numbers of conjugated double bonds n(n =7-15) and lycopene (n =11) has been investigated using femtosecond time-resolved absorption and Kerr-gate fluorescence spectroscopies, both carried out under identical excitation conditions. The nonradiative relaxation rates of the optically allowed S2(1Bu+1) state were precisely determined by the time-resolved fluorescence. The kinetics of the optically forbidden S1(2Ag-1) state were observed by the time-resolved absorption measurements. The dependence of the S1 relaxation rates upon the conjugation length is adequately described by application of the energy gap law. In contrast to this, the nonradiative relaxation rates of S2 have a minimum at n =9 and show a reverse energy gap law dependence for values of n above 11. This anomalous behavior of the S2 relaxation rates can be explained by the presence of an intermediate state (here called the Sx state) located between the S2 and S1 states at large values of n (such as n =11). The presence of such an intermediate state would then result in the following sequential relaxation pathway S2→Sx→S1→S0. A model based on conical intersections between the potential energy curves of these excited singlet states can readily explain the measured relationships between the decay rates and the energy gaps.

Ratio of shear viscosity to entropy density in multifragmentation of Au + Au

NASA Astrophysics Data System (ADS)

Zhou, C. L.; Ma, Y. G.; Fang, D. Q.; Li, S. X.; Zhang, G. Q.

2012-06-01

The ratio of the shear viscosity (η) to entropy density (s) for the intermediate energy heavy-ion collisions has been calculated by using the Green-Kubo method in the framework of the quantum molecular dynamics model. The theoretical curve of η/s as a function of the incident energy for the head-on Au + Au collisions displays that a minimum region of η/s has been approached at higher incident energies, where the minimum η/s value is about 7 times Kovtun-Son-Starinets (KSS) bound (1/4π). We argue that the onset of minimum η/s region at higher incident energies corresponds to the nuclear liquid gas phase transition in nuclear multifragmentation.

The fabrication of a programmable via using phase-change material in CMOS-compatible technology.

PubMed

Chen, Kuan-Neng; Krusin-Elbaum, Lia

2010-04-02

We demonstrate an energy-efficient programmable via concept using indirectly heated phase-change material. This via structure has maximum phase-change volume to achieve a minimum on resistance for high performance logic applications. Process development and material investigations for this device structure are reported. The device concept is successfully demonstrated in a standard CMOS-compatible technology capable of multiple cycles between on/off states for reconfigurable applications.

The Best Defense: Making Maximum Sense of Minimum Deterrence

DTIC Science & Technology

2011-06-01

uranium fuel cycles and has unmatched experience in the thorium fuel cycle.25 Published sources claim India produces between 20 and 40kg of plutonium...nuclear energy was moderate at best. Pakistan‘s first reactor , which it received from the United States, did not become operational until 1965.4...In 1974 Pakistan signed an agreement with France to supply a reprocessing plant for extracting plutonium from spent fuel from power reactors

A Multi-Hop Energy Neutral Clustering Algorithm for Maximizing Network Information Gathering in Energy Harvesting Wireless Sensor Networks.

PubMed

Yang, Liu; Lu, Yinzhi; Zhong, Yuanchang; Wu, Xuegang; Yang, Simon X

2015-12-26

Energy resource limitation is a severe problem in traditional wireless sensor networks (WSNs) because it restricts the lifetime of network. Recently, the emergence of energy harvesting techniques has brought with them the expectation to overcome this problem. In particular, it is possible for a sensor node with energy harvesting abilities to work perpetually in an Energy Neutral state. In this paper, a Multi-hop Energy Neutral Clustering (MENC) algorithm is proposed to construct the optimal multi-hop clustering architecture in energy harvesting WSNs, with the goal of achieving perpetual network operation. All cluster heads (CHs) in the network act as routers to transmit data to base station (BS) cooperatively by a multi-hop communication method. In addition, by analyzing the energy consumption of intra- and inter-cluster data transmission, we give the energy neutrality constraints. Under these constraints, every sensor node can work in an energy neutral state, which in turn provides perpetual network operation. Furthermore, the minimum network data transmission cycle is mathematically derived using convex optimization techniques while the network information gathering is maximal. Simulation results show that our protocol can achieve perpetual network operation, so that the consistent data delivery is guaranteed. In addition, substantial improvements on the performance of network throughput are also achieved as compared to the famous traditional clustering protocol LEACH and recent energy harvesting aware clustering protocols.

A Multi-Hop Energy Neutral Clustering Algorithm for Maximizing Network Information Gathering in Energy Harvesting Wireless Sensor Networks

PubMed Central

Yang, Liu; Lu, Yinzhi; Zhong, Yuanchang; Wu, Xuegang; Yang, Simon X.

2015-01-01

Energy resource limitation is a severe problem in traditional wireless sensor networks (WSNs) because it restricts the lifetime of network. Recently, the emergence of energy harvesting techniques has brought with them the expectation to overcome this problem. In particular, it is possible for a sensor node with energy harvesting abilities to work perpetually in an Energy Neutral state. In this paper, a Multi-hop Energy Neutral Clustering (MENC) algorithm is proposed to construct the optimal multi-hop clustering architecture in energy harvesting WSNs, with the goal of achieving perpetual network operation. All cluster heads (CHs) in the network act as routers to transmit data to base station (BS) cooperatively by a multi-hop communication method. In addition, by analyzing the energy consumption of intra- and inter-cluster data transmission, we give the energy neutrality constraints. Under these constraints, every sensor node can work in an energy neutral state, which in turn provides perpetual network operation. Furthermore, the minimum network data transmission cycle is mathematically derived using convex optimization techniques while the network information gathering is maximal. Simulation results show that our protocol can achieve perpetual network operation, so that the consistent data delivery is guaranteed. In addition, substantial improvements on the performance of network throughput are also achieved as compared to the famous traditional clustering protocol LEACH and recent energy harvesting aware clustering protocols. PMID:26712764

47 CFR Appendix A to Part 400 - Minimum Grant Awards Available to Qualifying States

Code of Federal Regulations, 2011 CFR

2011-10-01

... ADMINISTRATION, DEPARTMENT OF COMMERCE, AND NATIONAL HIGHWAY TRAFFIC SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION E-911 GRANT PROGRAM Pt. 400, App. A Appendix A to Part 400—Minimum Grant Awards Available to Qualifying States State name Minimum E-911grant award Alabama $686,230.25 Alaska 500,000.00 American Samoa...

47 CFR Appendix A to Part 400 - Minimum Grant Awards Available to Qualifying States

Code of Federal Regulations, 2013 CFR

2013-10-01

... ADMINISTRATION, DEPARTMENT OF COMMERCE, AND NATIONAL HIGHWAY TRAFFIC SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION E-911 GRANT PROGRAM Pt. 400, App. A Appendix A to Part 400—Minimum Grant Awards Available to Qualifying States State name Minimum E-911grant award Alabama $686,230.25 Alaska 500,000.00 American Samoa...

47 CFR Appendix A to Part 400 - Minimum Grant Awards Available to Qualifying States

Code of Federal Regulations, 2014 CFR

2014-10-01

... ADMINISTRATION, DEPARTMENT OF COMMERCE, AND NATIONAL HIGHWAY TRAFFIC SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION E-911 GRANT PROGRAM Pt. 400, App. A Appendix A to Part 400—Minimum Grant Awards Available to Qualifying States State name Minimum E-911grant award Alabama $686,230.25 Alaska 500,000.00 American Samoa...

47 CFR Appendix A to Part 400 - Minimum Grant Awards Available to Qualifying States

Code of Federal Regulations, 2012 CFR

2012-10-01

... ADMINISTRATION, DEPARTMENT OF COMMERCE, AND NATIONAL HIGHWAY TRAFFIC SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION E-911 GRANT PROGRAM Pt. 400, App. A Appendix A to Part 400—Minimum Grant Awards Available to Qualifying States State name Minimum E-911grant award Alabama $686,230.25 Alaska 500,000.00 American Samoa...

47 CFR Appendix A to Part 400 - Minimum Grant Awards Available to Qualifying States

Code of Federal Regulations, 2010 CFR

2010-10-01

... ADMINISTRATION, DEPARTMENT OF COMMERCE, AND NATIONAL HIGHWAY TRAFFIC SAFETY ADMINISTRATION, DEPARTMENT OF TRANSPORTATION E-911 GRANT PROGRAM Pt. 400, App. A Appendix A to Part 400—Minimum Grant Awards Available to Qualifying States State name Minimum E-911grant award Alabama $686,230.25 Alaska 500,000.00 American Samoa...

Modelling machine ensembles with discrete event dynamical system theory

NASA Technical Reports Server (NTRS)

Hunter, Dan

1990-01-01

Discrete Event Dynamical System (DEDS) theory can be utilized as a control strategy for future complex machine ensembles that will be required for in-space construction. The control strategy involves orchestrating a set of interactive submachines to perform a set of tasks for a given set of constraints such as minimum time, minimum energy, or maximum machine utilization. Machine ensembles can be hierarchically modeled as a global model that combines the operations of the individual submachines. These submachines are represented in the global model as local models. Local models, from the perspective of DEDS theory , are described by the following: a set of system and transition states, an event alphabet that portrays actions that takes a submachine from one state to another, an initial system state, a partial function that maps the current state and event alphabet to the next state, and the time required for the event to occur. Each submachine in the machine ensemble is presented by a unique local model. The global model combines the local models such that the local models can operate in parallel under the additional logistic and physical constraints due to submachine interactions. The global model is constructed from the states, events, event functions, and timing requirements of the local models. Supervisory control can be implemented in the global model by various methods such as task scheduling (open-loop control) or implementing a feedback DEDS controller (closed-loop control).

STS studies of the surface of Bi2Se3

NASA Astrophysics Data System (ADS)

Romanowich, Megan; Lee, Mal-Soon; Mahanti, S. D.; Tessmer, Stuart; Chung, Duck Young; Song, Jung-Hwan; Kanatzidis, Mercouri

2012-02-01

We apply scanning tunneling spectroscopy to characterize the surface of the topological insulator Bi2Se3. Spectroscopy reveals that the minimum in the local density of states (LDOS) does not actually vanish in the region where Dirac cone states exist. We demonstrate with density functional theory calculations that this can be understood in terms of an asymmetric addition to the LDOS associated with a contribution from the bulk valence band that overlaps in energy with the Dirac point. We will discuss the origin of the fluctuations in the LDOS seen in the experiment near 0.2 eV above the Dirac point, which are associated with tunneling into the lowest conduction band states.

Toward a Unified View of Black-Hole High-Energy States

NASA Technical Reports Server (NTRS)

Nowak, Michael A.

1995-01-01

We present here a review of high-energy (greater than 1 keV) observations of seven black-hole candidates, six of which have estimated masses. In this review we focus on two parameters of interest: the ratio of 'nonthermal' to total luminosity as a function of the total luminosity divided by the Eddington luminosity, and the root-mean-square (rms) variability as a function of the nonthermal-to-total luminosity ratio. Below approx. 10% Eddington luminosity, the sources tend to be strictly nonthermal (the so called 'off' and 'low' states). Above this luminosity the sources become mostly thermal (the 'high' state). with the nonthermal component increasing with luminosity (the 'very high' and 'flare' states). There are important exceptions to this behavior, however, and no steady - as opposed to transient - source has been observed over a wide range of parameter space. In addition, the rms variability is positively correlated with the ratio of nonthermal to total luminosity, although there may be a minimum level of variability associated with 'thermal' states. We discuss these results in light of theoretical models and find that currently no single model describes the full range of black-hole high-energy behavior. In fact, the observations are exactly opposite from what one expects based upon simple notions of accretion disk instabilities.

Diffusion Monte Carlo studies of MB-pol (H2O)2-6 and (D2O)2-6 clusters: Structures and binding energies

NASA Astrophysics Data System (ADS)

Mallory, Joel D.; Mandelshtam, Vladimir A.

2016-08-01

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H2O)2-6 clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitive to the isotope substitution. Most remarkably, the ground state of the (H2O)6 hexamer is represented by four distinct cage structures, while that of (D2O)6 is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H2O)6 and (D2O)6, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.

The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments.

PubMed

Granata, Daniele; Baftizadeh, Fahimeh; Habchi, Johnny; Galvagnion, Celine; De Simone, Alfonso; Camilloni, Carlo; Laio, Alessandro; Vendruscolo, Michele

2015-10-26

The free energy landscape theory has been very successful in rationalizing the folding behaviour of globular proteins, as this representation provides intuitive information on the number of states involved in the folding process, their populations and pathways of interconversion. We extend here this formalism to the case of the Aβ40 peptide, a 40-residue intrinsically disordered protein fragment associated with Alzheimer's disease. By using an advanced sampling technique that enables free energy calculations to reach convergence also in the case of highly disordered states of proteins, we provide a precise structural characterization of the free energy landscape of this peptide. We find that such landscape has inverted features with respect to those typical of folded proteins. While the global free energy minimum consists of highly disordered structures, higher free energy regions correspond to a large variety of transiently structured conformations with secondary structure elements arranged in several different manners, and are not separated from each other by sizeable free energy barriers. From this peculiar structure of the free energy landscape we predict that this peptide should become more structured and not only more compact, with increasing temperatures, and we show that this is the case through a series of biophysical measurements.

The inverted free energy landscape of an intrinsically disordered peptide by simulations and experiments

PubMed Central

Granata, Daniele; Baftizadeh, Fahimeh; Habchi, Johnny; Galvagnion, Celine; De Simone, Alfonso; Camilloni, Carlo; Laio, Alessandro; Vendruscolo, Michele

2015-01-01

The free energy landscape theory has been very successful in rationalizing the folding behaviour of globular proteins, as this representation provides intuitive information on the number of states involved in the folding process, their populations and pathways of interconversion. We extend here this formalism to the case of the Aβ40 peptide, a 40-residue intrinsically disordered protein fragment associated with Alzheimer’s disease. By using an advanced sampling technique that enables free energy calculations to reach convergence also in the case of highly disordered states of proteins, we provide a precise structural characterization of the free energy landscape of this peptide. We find that such landscape has inverted features with respect to those typical of folded proteins. While the global free energy minimum consists of highly disordered structures, higher free energy regions correspond to a large variety of transiently structured conformations with secondary structure elements arranged in several different manners, and are not separated from each other by sizeable free energy barriers. From this peculiar structure of the free energy landscape we predict that this peptide should become more structured and not only more compact, with increasing temperatures, and we show that this is the case through a series of biophysical measurements. PMID:26498066

DETERMINING MINIMUM IGNITION ENERGIES AND QUENCHING DISTANCES OF DIFFICULT-TO-IGNITE COMPOUNDS

EPA Science Inventory

Minimum spark energies and corresponding flat-plate electrode quenching distances required to initiate propagation of a combustion wave have been experimentally measured for four flammable hydrofluorocarbon (HFC) refrigerants and propane using ASTM (American Society for Testing a...

Plasma Relaxation and Topological Aspects in Electron Magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Shivamoggi, Bhimsen

2016-10-01

Parker's formulation of isotopological plasma relaxation process toward minimum magnetics energy states in magnetohydrodynamics (MHD) is extended to electron MHD (EMHD). The lower bound on magnetic energy in EMHD is determined by both the magnetic field and the electron vorticity field topologies, and is shown to be reduced further in EMHD by an amount proportional to the sum of total electron-flow kinetic energy and total electron-flow enstrophy. The EMHD Beltrami condition becomes equivalent to the potential vorticity conservation equation in two-dimensional (2D) hydrodynamics, and the torsion coefficient and turns out to be proportional to potential vorticity. The winding pattern of the magnetic field lines appears to evolve therefore in the same way as potential vorticity lines in 2D hydrodynamics.

Plasma relaxation and topological aspects in electron magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Shivamoggi, B. K.

2016-07-01

Parker's formulation of isotopological plasma relaxation process toward minimum magnetics energy states in magnetohydrodynamics (MHD) is extended to electron MHD (EMHD). The lower bound on magnetic energy in EMHD is determined by both the magnetic field and the electron vorticity field topologies, and is shown to be reduced further in EMHD by an amount proportional to the sum of total electron-flow kinetic energy and total electron-flow enstrophy. The EMHD Beltrami condition becomes equivalent to the potential vorticity conservation equation in two-dimensional (2D) hydrodynamics, and the torsion coefficient α turns out to be proportional to potential vorticity. The winding pattern of the magnetic field lines appears to evolve, therefore, in the same way as potential vorticity lines in 2D hydrodynamics.

Method for nonlinear optimization for gas tagging and other systems

DOEpatents

Chen, Ting; Gross, Kenny C.; Wegerich, Stephan

1998-01-01

A method and system for providing nuclear fuel rods with a configuration of isotopic gas tags. The method includes selecting a true location of a first gas tag node, selecting initial locations for the remaining n-1 nodes using target gas tag compositions, generating a set of random gene pools with L nodes, applying a Hopfield network for computing on energy, or cost, for each of the L gene pools and using selected constraints to establish minimum energy states to identify optimal gas tag nodes with each energy compared to a convergence threshold and then upon identifying the gas tag node continuing this procedure until establishing the next gas tag node until all remaining n nodes have been established.

Method for nonlinear optimization for gas tagging and other systems

DOEpatents

Chen, T.; Gross, K.C.; Wegerich, S.

1998-01-06

A method and system are disclosed for providing nuclear fuel rods with a configuration of isotopic gas tags. The method includes selecting a true location of a first gas tag node, selecting initial locations for the remaining n-1 nodes using target gas tag compositions, generating a set of random gene pools with L nodes, applying a Hopfield network for computing on energy, or cost, for each of the L gene pools and using selected constraints to establish minimum energy states to identify optimal gas tag nodes with each energy compared to a convergence threshold and then upon identifying the gas tag node continuing this procedure until establishing the next gas tag node until all remaining n nodes have been established. 6 figs.

The free energy landscape of pseudorotation in 3'-5' and 2'-5' linked nucleic acids.

PubMed

Li, Li; Szostak, Jack W

2014-02-19

The five-membered furanose ring is a central component of the chemical structure of biological nucleic acids. The conformations of the furanose ring can be analytically described using the concept of pseudorotation, and for RNA and DNA they are dominated by the C2'-endo and C3'-endo conformers. While the free energy difference between these two conformers can be inferred from NMR measurements, a free energy landscape of the complete pseudorotation cycle of nucleic acids in solution has remained elusive. Here, we describe a new free energy calculation method for molecular dynamics (MD) simulations using the two pseudorotation parameters directly as the collective variables. To validate our approach, we calculated the free energy surface of ribose pseudorotation in guanosine and 2'-deoxyguanosine. The calculated free energy landscape reveals not only the relative stability of the different pseudorotation conformers, but also the main transition path between the stable conformations. Applying this method to a standard A-form RNA duplex uncovered the expected minimum at the C3'-endo state. However, at a 2'-5' linkage, the minimum shifts to the C2'-endo conformation. The free energy of the C3'-endo conformation is 3 kcal/mol higher due to a weaker hydrogen bond and a reduced base stacking interaction. Unrestrained MD simulations suggest that the conversion from C3'-endo to C2'-endo and vice versa is on the nanosecond and microsecond time scale, respectively. These calculations suggest that 2'-5' linkages may enable folded RNAs to sample a wider spectrum of their pseudorotation conformations.

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory.

PubMed

Plötner, Jürgen; Tozer, David J; Dreuw, Andreas

2010-08-10

Time-dependent density functional theory (TDDFT) with standard GGA or hybrid exchange-correlation functionals is not capable of describing the potential energy surface of the S1 state of Pigment Yellow 101 correctly; an additional local minimum is observed at a twisted geometry with substantial charge transfer (CT) character. To investigate the influence of nonlocal exact orbital (Hartree-Fock) exchange on the shape of the potential energy surface of the S1 state in detail, it has been computed along the twisting coordinate employing the standard BP86, B3LYP, and BHLYP xc-functionals as well as the long-range separated (LRS) exchange-correlation (xc)-functionals LC-BOP, ωB97X, ωPBE, and CAM-B3LYP and compared to RI-CC2 benchmark results. Additionally, a recently suggested Λ-parameter has been employed that measures the amount of CT in an excited state by calculating the spatial overlap of the occupied and virtual molecular orbitals involved in the transition. Here, the error in the calculated S1 potential energy curves at BP86, B3LYP, and BHLYP can be clearly related to the Λ-parameter, i.e., to the extent of charge transfer. Additionally, it is demonstrated that the CT problem is largely alleviated when the BHLYP xc-functional is employed, although it still exhibits a weak tendency to underestimate the energy of CT states. The situation improves drastically when LRS-functionals are employed within TDDFT excited state calculations. All tested LRS-functionals give qualitatively the correct potential energy curves of the energetically lowest excited states of P. Y. 101 along the twisting coordinate. While LC-BOP and ωB97X overcorrect the CT problem and now tend to give too large excitation energies compared to other non-CT states, ωPBE and CAM-B3LYP are in excellent agreement with the RI-CC2 results, with respect to both the correct shape of the potential energy curve as well as the absolute values of the calculated excitation energies.

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

Cramton, Karen; Peters, Katherine

With $10 million in funding from the U.S. Department of Energy's (DOE) Better Buildings Neighborhood Program, the NH Better Buildings program was established as an initiative that initially empowered the three “Beacon Communities” of Berlin, Nashua and Plymouth to achieve transformative energy savings and reductions in fossil fuel use and greenhouse gases through deep energy retrofits and complementary sustainable energy solutions. The program also enabled those Communities to provide leadership to other communities around the state as “beacons” of energy efficiency. The goal of the program was to reduce energy use by a minimum of 15% through energy efficiency upgradesmore » in residential and commercial buildings in the communities. The program expanded statewide in April 2012 by issuing a competitive solicitation for additional commercial projects non-profit, and municipal energy efficiency projects from any community in the state, and a partnership with the state’s utility-run, ratepayer-funded residential Home Performance with ENERGY STAR® (HPwES) program. The NH Better Buildings program was administered by the New Hampshire Office of Energy and Planning (OEP) and managed by the NH Community Development Finance Authority (CDFA). The program started in July 2010 and the last projects funded with American Reinvestment and Recovery Act (ARRA) funds were completed in August 2013. The program will continue after the American Recovery and Reinvestment Act program period as a Revolving Loan Fund, enabling low-interest financing for deep energy retrofits into the future.« less

Energy-efficient algorithm for broadcasting in ad hoc wireless sensor networks.

PubMed

Xiong, Naixue; Huang, Xingbo; Cheng, Hongju; Wan, Zheng

2013-04-12

Broadcasting is a common and basic operation used to support various network protocols in wireless networks. To achieve energy-efficient broadcasting is especially important for ad hoc wireless sensor networks because sensors are generally powered by batteries with limited lifetimes. Energy consumption for broadcast operations can be reduced by minimizing the number of relay nodes based on the observation that data transmission processes consume more energy than data reception processes in the sensor nodes, and how to improve the network lifetime is always an interesting issue in sensor network research. The minimum-energy broadcast problem is then equivalent to the problem of finding the minimum Connected Dominating Set (CDS) for a connected graph that is proved NP-complete. In this paper, we introduce an Efficient Minimum CDS algorithm (EMCDS) with help of a proposed ordered sequence list. EMCDS does not concern itself with node energy and broadcast operations might fail if relay nodes are out of energy. Next we have proposed a Minimum Energy-consumption Broadcast Scheme (MEBS) with a modified version of EMCDS, and aimed at providing an efficient scheduling scheme with maximized network lifetime. The simulation results show that the proposed EMCDS algorithm can find smaller CDS compared with related works, and the MEBS can help to increase the network lifetime by efficiently balancing energy among nodes in the networks.

Minimum energy control for in vitro neurons.

PubMed

Nabi, Ali; Stigen, Tyler; Moehlis, Jeff; Netoff, Theoden

2013-06-01

To demonstrate the applicability of optimal control theory for designing minimum energy charge-balanced input waveforms for single periodically-firing in vitro neurons from brain slices of Long-Evans rats. The method of control uses the phase model of a neuron and does not require prior knowledge of the neuron's biological details. The phase model of a neuron is a one-dimensional model that is characterized by the neuron's phase response curve (PRC), a sensitivity measure of the neuron to a stimulus applied at different points in its firing cycle. The PRC for each neuron is experimentally obtained by measuring the shift in phase due to a short-duration pulse injected into the periodically-firing neuron at various phase values. Based on the measured PRC, continuous-time, charge-balanced, minimum energy control waveforms have been designed to regulate the next firing time of the neuron upon application at the onset of an action potential. The designed waveforms can achieve the inter-spike-interval regulation for in vitro neurons with energy levels that are lower than those of conventional monophasic pulsatile inputs of past studies by at least an order of magnitude. They also provide the advantage of being charge-balanced. The energy efficiency of these waveforms is also shown by performing several supporting simulations that compare the performance of the designed waveforms against that of phase shuffled surrogate inputs, variants of the minimum energy waveforms obtained from suboptimal PRCs, as well as pulsatile stimuli that are applied at the point of maximum PRC. It was found that the minimum energy waveforms perform better than all other stimuli both in terms of control and in the amount of energy used. Specifically, it was seen that these charge-balanced waveforms use at least an order of magnitude less energy than conventional monophasic pulsatile stimuli. The significance of this work is that it uses concepts from the theory of optimal control and introduces a novel approach in designing minimum energy charge-balanced input waveforms for neurons that are robust to noise and implementable in electrophysiological experiments.

Minimum energy control for in vitro neurons

NASA Astrophysics Data System (ADS)

Nabi, Ali; Stigen, Tyler; Moehlis, Jeff; Netoff, Theoden

2013-06-01

Objective. To demonstrate the applicability of optimal control theory for designing minimum energy charge-balanced input waveforms for single periodically-firing in vitro neurons from brain slices of Long-Evans rats. Approach. The method of control uses the phase model of a neuron and does not require prior knowledge of the neuron’s biological details. The phase model of a neuron is a one-dimensional model that is characterized by the neuron’s phase response curve (PRC), a sensitivity measure of the neuron to a stimulus applied at different points in its firing cycle. The PRC for each neuron is experimentally obtained by measuring the shift in phase due to a short-duration pulse injected into the periodically-firing neuron at various phase values. Based on the measured PRC, continuous-time, charge-balanced, minimum energy control waveforms have been designed to regulate the next firing time of the neuron upon application at the onset of an action potential. Main result. The designed waveforms can achieve the inter-spike-interval regulation for in vitro neurons with energy levels that are lower than those of conventional monophasic pulsatile inputs of past studies by at least an order of magnitude. They also provide the advantage of being charge-balanced. The energy efficiency of these waveforms is also shown by performing several supporting simulations that compare the performance of the designed waveforms against that of phase shuffled surrogate inputs, variants of the minimum energy waveforms obtained from suboptimal PRCs, as well as pulsatile stimuli that are applied at the point of maximum PRC. It was found that the minimum energy waveforms perform better than all other stimuli both in terms of control and in the amount of energy used. Specifically, it was seen that these charge-balanced waveforms use at least an order of magnitude less energy than conventional monophasic pulsatile stimuli. Significance. The significance of this work is that it uses concepts from the theory of optimal control and introduces a novel approach in designing minimum energy charge-balanced input waveforms for neurons that are robust to noise and implementable in electrophysiological experiments.

Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes

PubMed Central

Khan, Mohammad Irfan; Tyagi, Neha; Swaroop Khare, Purnima

2014-01-01

The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). The structural stability has been analyzed in terms of minimum ground state total energy, binding, and formation energy. As an effect of Mn doping (1–4 atoms), all the GaN nanotubes taken into consideration show semiconducting to metallic transition first and after certain level of Mn doping changes its trend. PMID:24707225

Design, fabrication, testing, and delivery of a solar energy collector system for residential heating and cooling

NASA Technical Reports Server (NTRS)

Holland, T. H.; Borzoni, J. T.

1976-01-01

A low cost flat plate solar energy collector was designed for the heating and cooling of residential buildings. The system meets specified performance requirements, at the desired system operating levels, for a useful life of 15 to 20 years, at minimum cost and uses state-of-the-art materials and technology. The rationale for the design method was based on identifying possible material candidates for various collector components and then selecting the components which best meet the solar collector design requirements. The criteria used to eliminate certain materials were: performance and durability test results, cost analysis, and prior solar collector fabrication experience.

Communication: An accurate global potential energy surface for the ground electronic state of ozone

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

Dawes, Richard, E-mail: dawesr@mst.edu, E-mail: hguo@unm.edu; Lolur, Phalgun; Li, Anyang

We report a new full-dimensional and global potential energy surface (PES) for the O + O{sub 2} → O{sub 3} ozone forming reaction based on explicitly correlated multireference configuration interaction (MRCI-F12) data. It extends our previous [R. Dawes, P. Lolur, J. Ma, and H. Guo, J. Chem. Phys. 135, 081102 (2011)] dynamically weighted multistate MRCI calculations of the asymptotic region which showed the widely found submerged reef along the minimum energy path to be the spurious result of an avoided crossing with an excited state. A spin-orbit correction was added and the PES tends asymptotically to the recently developed long-rangemore » electrostatic model of Lepers et al. [J. Chem. Phys. 137, 234305 (2012)]. This PES features: (1) excellent equilibrium structural parameters, (2) good agreement with experimental vibrational levels, (3) accurate dissociation energy, and (4) most-notably, a transition region without a spurious reef. The new PES is expected to allow insight into the still unresolved issues surrounding the kinetics, dynamics, and isotope signature of ozone.« less

Theoretical studies of potential energy surface and rotational spectra of Xe -H2O van der Waals complex

NASA Astrophysics Data System (ADS)

Wang, Lin; Yang, Minghui

2008-11-01

In this work we report an ab initio intermolecular potential energy surface and theoretical spectroscopic studies for Xe -H2O complex. The ab initio energies are calculated with CCSD(T) method and large basis sets (aug-cc-pVQZ for H and O and aug-cc-pVQZ-PP for Xe) augmented by a {3s3p2d2f1g} set of bond functions. This potential energy surface has a global minimum corresponding to a planar and nearly linear hydrogen bonded configuration with a well depth of 192.5cm-1 at intermolecular distance of 4.0Å, which is consistent with the previous determined potential by Wen and Jäger [J. Phys. Chem. A 110, 7560 (2006)]. The bound state calculations have been performed for the complex by approximating the water molecule as a rigid rotor. The theoretical rotational transition frequencies, isotopic shifts, nuclear quadrupole coupling constants, and structure parameters are in good agreement with the experimental observed values. The wavefunctions are analyzed to understand the dynamics of the ground and the first excited states.

Disconnections kinks and competing modes in shear-coupled grain boundary migration

NASA Astrophysics Data System (ADS)

Combe, N.; Mompiou, F.; Legros, M.

2016-01-01

The response of small-grained metals to mechanical stress is investigated by a theoretical study of the elementary mechanisms occurring during the shear-coupled migration of grain boundaries (GB). Investigating a model Σ 17 (410 ) GB in a copper bicrystal, both <110 > and <100 > GB migration modes are studied focusing on both the structural and energetic characteristics. The minimum energy paths of these shear-coupled GB migrations are computed using the nudge elastic band method. For both modes, the GB migration occurs through the nucleation and motion of disconnections. However, the atomic mechanisms of both modes qualitatively differ: While the <110 > mode presents no metastable state, the <100 > mode shows multiple metastable states, some of them evidencing some kinks along the disconnection lines. Disconnection kinks nucleation and motion activation energies are evaluated. Besides, the activation energies of the <100 > mode are smaller than those of the <110 > one except for very high stresses. These results significantly improve our knowledge of the GB migration mechanisms and the conditions under which they occur.

Development of minimum state requirements for local growth management policies : phase 1.

DOT National Transportation Integrated Search

2015-01-01

This research entailed the development of minimum requirements for local growth management policies for use in Louisiana. The purpose of developing minimum statewide standards is to try to alleviate some of the stress placed on state and local govern...

Development of minimum state requirements for local growth management policies -- phase 1.

DOT National Transportation Integrated Search

2015-11-01

This research entailed the development of minimum requirements for local growth management policies for use : in Louisiana. The purpose of developing minimum statewide standards is to try to alleviate some of the stress : placed on state and local go...

Equilibrium Droplets on Deformable Substrates: Equilibrium Conditions.

PubMed

Koursari, Nektaria; Ahmed, Gulraiz; Starov, Victor M

2018-05-15

Equilibrium conditions of droplets on deformable substrates are investigated, and it is proven using Jacobi's sufficient condition that the obtained solutions really provide equilibrium profiles of both the droplet and the deformed support. At the equilibrium, the excess free energy of the system should have a minimum value, which means that both necessary and sufficient conditions of the minimum should be fulfilled. Only in this case, the obtained profiles provide the minimum of the excess free energy. The necessary condition of the equilibrium means that the first variation of the excess free energy should vanish, and the second variation should be positive. Unfortunately, the mentioned two conditions are not the proof that the obtained profiles correspond to the minimum of the excess free energy and they could not be. It is necessary to check whether the sufficient condition of the equilibrium (Jacobi's condition) is satisfied. To the best of our knowledge Jacobi's condition has never been verified for any already published equilibrium profiles of both the droplet and the deformable substrate. A simple model of the equilibrium droplet on the deformable substrate is considered, and it is shown that the deduced profiles of the equilibrium droplet and deformable substrate satisfy the Jacobi's condition, that is, really provide the minimum to the excess free energy of the system. To simplify calculations, a simplified linear disjoining/conjoining pressure isotherm is adopted for the calculations. It is shown that both necessary and sufficient conditions for equilibrium are satisfied. For the first time, validity of the Jacobi's condition is verified. The latter proves that the developed model really provides (i) the minimum of the excess free energy of the system droplet/deformable substrate and (ii) equilibrium profiles of both the droplet and the deformable substrate.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations.

PubMed

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong

2016-08-21

Herein we have used combined static electronic structure calculations and "on-the-fly" global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the (1)ππ(∗), (1)nπ(∗), and S0 states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated (1)ππ(∗) system. The first is the diabatic ESIPT process along the (1)ππ(∗) potential energy profile. The generated (1)ππ(∗) keto species then decays to the S0 state via the keto (1)ππ(∗)/gs conical intersection. The second is internal conversion to the dark (1)nπ(∗) state near the (1)ππ(∗) /(1)nπ(∗) crossing point in the course of the diabatic (1)ππ(∗) ESIPT process. Our following dynamics simulations have shown that the ESIPT and (1)ππ(∗) → S0 internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the (1)ππ(∗) → S0 internal conversion in the keto region, the (1)ππ(∗) → (1)nπ(∗) internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations

NASA Astrophysics Data System (ADS)

Li, Chun-Xiang; Guo, Wei-Wei; Xie, Bin-Bin; Cui, Ganglong

2016-08-01

Herein we have used combined static electronic structure calculations and "on-the-fly" global-switching trajectory surface-hopping dynamics simulations to explore the photochemical mechanism of oxybenzone sunscreen. We have first employed the multi-configurational CASSCF method to optimize minima, conical intersections, and minimum-energy reaction paths related to excited-state intramolecular proton transfer (ESIPT) and excited-state decays in the 1ππ∗, 1nπ∗, and S0 states (energies are refined at the higher MS-CASPT2 level). According to the mapped potential energy profiles, we have identified two ultrafast excited-state deactivation pathways for the initially populated 1ππ∗ system. The first is the diabatic ESIPT process along the 1ππ∗ potential energy profile. The generated 1ππ∗ keto species then decays to the S0 state via the keto 1ππ∗/gs conical intersection. The second is internal conversion to the dark 1nπ∗ state near the 1ππ∗ /1nπ∗ crossing point in the course of the diabatic 1ππ∗ ESIPT process. Our following dynamics simulations have shown that the ESIPT and 1ππ∗ → S0 internal conversion times are 104 and 286 fs, respectively. Finally, our present work demonstrates that in addition to the ESIPT process and the 1ππ∗ → S0 internal conversion in the keto region, the 1ππ∗ → 1nπ∗ internal conversion in the enol region plays as well an important role for the excited-state relaxation dynamics of oxybenzone.

The Slowly Varying Corona. I. Daily Differential Emission Measure Distributions Derived from EVE Spectra

NASA Astrophysics Data System (ADS)

Schonfeld, S. J.; White, S. M.; Hock-Mysliwiec, R. A.; McAteer, R. T. J.

2017-08-01

Daily differential emission measure (DEM) distributions of the solar corona are derived from spectra obtained by the Extreme-ultraviolet Variability Experiment (EVE) over a 4 yr period starting in 2010 near solar minimum and continuing through the maximum of solar cycle 24. The DEMs are calculated using six strong emission features dominated by Fe lines of charge states viii, ix, xi, xii, xiv, and xvi that sample the nonflaring coronal temperature range 0.3-5 MK. A proxy for the non-Fe xviii emission in the wavelength band around the 93.9 Å line is demonstrated. There is little variability in the cool component of the corona (T < 1.3 MK) over the 4 yr, suggesting that the quiet-Sun corona does not respond strongly to the solar cycle, whereas the hotter component (T > 2.0 MK) varies by more than an order of magnitude. A discontinuity in the behavior of coronal diagnostics in 2011 February-March, around the time of the first X-class flare of cycle 24, suggests fundamentally different behavior in the corona under solar minimum and maximum conditions. This global state transition occurs over a period of several months. The DEMs are used to estimate the thermal energy of the visible solar corona (of order 1031 erg), its radiative energy loss rate ((2.5-8) × {10}27 erg s-1), and the corresponding energy turnover timescale (about an hour). The uncertainties associated with the DEMs and these derived values are mostly due to the coronal Fe abundance and density and the CHIANTI atomic line database.

Minimum energy dissipation required for a logically irreversible operation

NASA Astrophysics Data System (ADS)

Takeuchi, Naoki; Yoshikawa, Nobuyuki

2018-01-01

According to Landauer's principle, the minimum heat emission required for computing is linked to logical entropy, or logical reversibility. The validity of Landauer's principle has been investigated for several decades and was finally demonstrated in recent experiments by showing that the minimum heat emission is associated with the reduction in logical entropy during a logically irreversible operation. Although the relationship between minimum heat emission and logical reversibility is being revealed, it is not clear how much free energy is required to be dissipated for a logically irreversible operation. In the present study, in order to reveal the connection between logical reversibility and free energy dissipation, we numerically demonstrated logically irreversible protocols using adiabatic superconductor logic. The calculation results of work during the protocol showed that, while the minimum heat emission conforms to Landauer's principle, the free energy dissipation can be arbitrarily reduced by performing the protocol quasistatically. The above results show that logical reversibility is not associated with thermodynamic reversibility, and that heat is not only emitted from logic devices but also absorbed by logic devices. We also formulated the heat emission from adiabatic superconductor logic during a logically irreversible operation at a finite operation speed.

Pulse Profiles, Accretion Column Dips and a Flare in GX 1+4 During a Faint State

NASA Technical Reports Server (NTRS)

Giles, A. B.; Galloway, D. K.; Greenhill, J. G.; Storey, M. C.; Wilson, C. A.

1999-01-01

The Rossi X-ray Timing Explorer (RXTE) spacecraft observed the X-ray GX 1+4 for it period of 34 hours on July 19/20 1996. The source faded front an intensity of approximately 20 mcrab to a minimum of <= 0.7 mcrab and then partially recovered towards the end of the observation. This extended minimum lasted approximately 40,000 seconds. Phase folded light curves at a barycentric rotation period of 124.36568 +/- 0.00020 seconds show that near the center of the extended minimum the source stopped pulsing in the traditional sense but retained a weak dip feature at the rotation period. Away from the extended minimum the dips are progressively narrower at higher energies and may be interpreted as obscurations or eclipses of the hot spot by the accretion column. The pulse profile changed from leading-edge bright before the extended minimum to trailing-edge bright after it. Data from the Burst and Transient Source Experiment (BATSE) show that a torque reversal occurred < 10 days after our observation. Our data indicate that the observed rotation departs from a constant period with a P/P value of approximately -1.5% per year at a 4.5sigma significance. We infer that we may have serendipitously obtained data, with high sensitivity and temporal resolution about the time of an accretion disk spin reversal. We also observed a rapid flare which had some precursor activity close to the center of the extended minimum.

Concentrated energy addition for active drag reduction in hypersonic flow regime

NASA Astrophysics Data System (ADS)

Ashwin Ganesh, M.; John, Bibin

2018-01-01

Numerical optimization of hypersonic drag reduction technique based on concentrated energy addition is presented in this study. A reduction in wave drag is realized through concentrated energy addition in the hypersonic flowfield upstream of the blunt body. For the exhaustive optimization presented in this study, an in-house high precision inviscid flow solver has been developed. Studies focused on the identification of "optimum energy addition location" have revealed the existence of multiple minimum drag points. The wave drag coefficient is observed to drop from 0.85 to 0.45 when 50 Watts of energy is added to an energy bubble of 1 mm radius located at 74.7 mm upstream of the stagnation point. A direct proportionality has been identified between energy bubble size and wave drag coefficient. Dependence of drag coefficient on the upstream added energy magnitude is also revealed. Of the observed multiple minimum drag points, the energy deposition point (EDP) that offers minimum wave drag just after a sharp drop in drag is proposed as the most optimum energy addition location.

Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

PubMed

Cybulski, Hubert; Henriksen, Christian; Dawes, Richard; Wang, Xiao-Gang; Bora, Neha; Avila, Gustavo; Carrington, Tucker; Fernández, Berta

2018-05-09

A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.

"Vibrational bonding": a new type of chemical bond is discovered.

PubMed

Rhodes, Christopher J; Macrae, Roderick M

2015-01-01

A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

Hydrogen Sulfide as a Scavenger of Sulfur Atomic Cation.

PubMed

Fortenberry, Ryan C; Trabelsi, Tarek; Francisco, Joseph S

2018-06-07

The well-studied hydrogen sulfide molecule is shown here for the first time to form a S-S bond barrierlessly with sulfur atomic cation to produce stable H 2 SS + , a compound for which there is nearly no literature data. Previous work has shown that the reaction of hydrogen sulfide with neutral atomic sulfur will likely only take place at high pressures. Conversely, this work shows that hydrogen sulfide will readily bind with atomic sulfur cation first through the 1 4 A″ state from association of H 2 S with S + ( 4 S) and then will relax to the nearly degenerate 1 2 A' or 1 2 A″ states. S + ( 4 S) + H 2 S lies 29.5 kcal/mol above the 1 4 A″ H 2 SS + minimum. The 1 4 A″ H 2 SS + minimum in the S-S bond is also directly intersected by the doublet potential energy surface. As the S-S bond shortens in the association, the 1 2 A' and 1 2 A″ states split, falling 33.5 and 26.4 kcal/mol, respectively, below the 1 4 A″ state. Hence, this work is opening the door for novel synthesis of S-S bonds or potential removal of the common H 2 S toxin/pollutant through concatenation and subsequent precipitation.

25 CFR 542.4 - How do these regulations affect minimum internal control standards established in a Tribal-State...

Code of Federal Regulations, 2010 CFR

2010-04-01

... 25 Indians 2 2010-04-01 2010-04-01 false How do these regulations affect minimum internal control standards established in a Tribal-State compact? 542.4 Section 542.4 Indians NATIONAL INDIAN GAMING COMMISSION, DEPARTMENT OF THE INTERIOR HUMAN SERVICES MINIMUM INTERNAL CONTROL STANDARDS § 542.4 How do these regulations affect minimum internal...

25 CFR 542.4 - How do these regulations affect minimum internal control standards established in a Tribal-State...

Code of Federal Regulations, 2011 CFR

2011-04-01

... 25 Indians 2 2011-04-01 2011-04-01 false How do these regulations affect minimum internal control standards established in a Tribal-State compact? 542.4 Section 542.4 Indians NATIONAL INDIAN GAMING COMMISSION, DEPARTMENT OF THE INTERIOR HUMAN SERVICES MINIMUM INTERNAL CONTROL STANDARDS § 542.4 How do these regulations affect minimum internal...

25 CFR 542.4 - How do these regulations affect minimum internal control standards established in a Tribal-State...

Code of Federal Regulations, 2013 CFR

2013-04-01

... 25 Indians 2 2013-04-01 2013-04-01 false How do these regulations affect minimum internal control standards established in a Tribal-State compact? 542.4 Section 542.4 Indians NATIONAL INDIAN GAMING COMMISSION, DEPARTMENT OF THE INTERIOR HUMAN SERVICES MINIMUM INTERNAL CONTROL STANDARDS § 542.4 How do these regulations affect minimum internal...

25 CFR 542.4 - How do these regulations affect minimum internal control standards established in a Tribal-State...

Code of Federal Regulations, 2012 CFR

2012-04-01

... 25 Indians 2 2012-04-01 2012-04-01 false How do these regulations affect minimum internal control standards established in a Tribal-State compact? 542.4 Section 542.4 Indians NATIONAL INDIAN GAMING COMMISSION, DEPARTMENT OF THE INTERIOR HUMAN SERVICES MINIMUM INTERNAL CONTROL STANDARDS § 542.4 How do these regulations affect minimum internal...

25 CFR 542.4 - How do these regulations affect minimum internal control standards established in a Tribal-State...

Code of Federal Regulations, 2014 CFR

2014-04-01

... 25 Indians 2 2014-04-01 2014-04-01 false How do these regulations affect minimum internal control standards established in a Tribal-State compact? 542.4 Section 542.4 Indians NATIONAL INDIAN GAMING COMMISSION, DEPARTMENT OF THE INTERIOR HUMAN SERVICES MINIMUM INTERNAL CONTROL STANDARDS § 542.4 How do these regulations affect minimum internal...

Bulk Dissolution Rates of Cadmium and Bismuth Tellurides As a Function of pH, Temperature and Dissolved Oxygen.

PubMed

Biver, Marc; Filella, Montserrat

2016-05-03

The toxicity of Cd being well established and that of Te suspected, the bulk, surface-normalized steady-state dissolution rates of two industrially important binary tellurides-polycrystalline cadmium and bismuth tellurides- were studied over the pH range 3-11, at various temperatures (25-70 °C) and dissolved oxygen concentrations (0-100% O2 in the gas phase). The behavior of both tellurides is strikingly different. The dissolution rates of CdTe monotonically decreased with increasing pH, the trend becoming more pronounced with increasing temperature. Activation energies were of the order of magnitude associated with surface controlled processes; they decreased with decreasing acidity. At pH 7, the CdTe dissolution rate increased linearly with dissolved oxygen. In anoxic solution, CdTe dissolved at a finite rate. In contrast, the dissolution rate of Bi2Te3 passed through a minimum at pH 5.3. The activation energy had a maximum in the rate minimum at pH 5.3 and fell below the threshold for diffusion control at pH 11. No oxygen dependence was detected. Bi2Te3 dissolves much more slowly than CdTe; from one to more than 3.5 orders of magnitude in the Bi2Te3 rate minimum. Both will readily dissolve under long-term landfill deposition conditions but comparatively slowly.

Systematic investigation of NLTE phenomena in the limit of small departures from LTE

NASA Astrophysics Data System (ADS)

Libby, S. B.; Graziani, F. R.; More, R. M.; Kato, T.

1997-04-01

In this paper, we begin a systematic study of Non-Local Thermal Equilibrium (NLTE) phenomena in near equilibrium (LTE) high energy density, highly radiative plasmas. It is shown that the principle of minimum entropy production rate characterizes NLTE steady states for average atom rate equations in the case of small departures form LTE. With the aid of a novel hohlraum-reaction box thought experiment, we use the principles of minimum entropy production and detailed balance to derive Onsager reciprocity relations for the NLTE responses of a near equilibrium sample to non-Planckian perturbations in different frequency groups. This result is a significant symmetry constraint on the linear corrections to Kirchoff's law. We envisage applying our strategy to a number of test problems which include: the NLTE corrections to the ionization state of an ion located near the edge of an otherwise LTE medium; the effect of a monochromatic radiation field perturbation on an LTE medium; the deviation of Rydberg state populations from LTE in recombining or ionizing plasmas; multi-electron temperature models such as that of Busquet; and finally, the effect of NLTE population shifts on opacity models.

Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths

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

Isegawa, Miho; Liu, Fengyi; Morokuma, Keiji

2014-06-28

Photodissociation pathways of nitromethane following π → π{sup *} electronic excitation are reported. The potential energy surfaces for four lowest singlet states are explored, and structures of many intermediates, dissociation limits, transition states, and minimum energy conical intersections were determined using the automated searching algorism called the global reaction route mapping strategy. Geometries are finally optimized at CASSCF(14e,11o) level and energies are computed at CAS(14o,11e)PT2 level. The calculated preferable pathways and important products qualitatively explain experimental observations. The major photodissociation product CH{sub 3} and NO{sub 2} ({sup 2}B{sub 2}) is formed by direct dissociation from the S{sub 1} state. Importantmore » pathways involving S{sub 1} and S{sub 0} states for production of various dissociation products CH{sub 3}NO + O ({sup 1}D), CH{sub 3}O(X{sup 2}E) + NO (X{sup 2}Π), CH{sub 2}NO + OH, and CH{sub 2}O + HNO, as well as various isomerization pathways have been identified. Three roaming processes also have been identified: the O atom roaming in O dissociation from CH{sub 3}NO{sub 2}, the OH radical roaming in OH dissociation from CH{sub 2}N(O)(OH), and the NO roaming in NO dissociation from CH{sub 3}ONO.« less

Modeling contact angle hysteresis of a liquid droplet sitting on a cosine wave-like pattern surface.

PubMed

Promraksa, Arwut; Chen, Li-Jen

2012-10-15

A liquid droplet sitting on a hydrophobic surface with a cosine wave-like square-array pattern in the Wenzel state is simulated by using the Surface Evolver to determine the contact angle. For a fixed drop volume, multiple metastable states are obtained at two different surface roughnesses. Unusual and non-circular shape of the three-phase contact line of a liquid droplet sitting on the model surface is observed due to corrugation and distortion of the contact line by structure of the roughness. The contact angle varies along the contact line for each metastable state. The maximum and minimum contact angles among the multiple metastable states at a fixed viewing angle correspond to the advancing and the receding contact angles, respectively. It is interesting to observe that the advancing/receding contact angles (and contact angle hysteresis) are a function of viewing angle. In addition, the receding (or advancing) contact angles at different viewing angles are determined at different metastable states. The contact angle of minimum energy among the multiple metastable states is defined as the most stable (equilibrium) contact angle. The Wenzel model is not able to describe the contact angle along the three-phase contact line. The contact angle hysteresis at different drop volumes is determined. The number of the metastable states increases with increasing drop volume. Drop volume effect on the contact angles is also discussed. Crown Copyright © 2012. Published by Elsevier Inc. All rights reserved.

Potential energy function for CH3+CH3 ⇆ C2H6: Attributes of the minimum energy path

NASA Astrophysics Data System (ADS)

Robertson, S. H.; Wardlaw, D. M.; Hirst, D. M.

1993-11-01

The region of the potential energy surface for the title reaction in the vicinity of its minimum energy path has been predicted from the analysis of ab initio electronic energy calculations. The ab initio procedure employs a 6-31G** basis set and a configuration interaction calculation which uses the orbitals obtained in a generalized valence bond calculation. Calculated equilibrium properties of ethane and of isolated methyl radical are compared to existing theoretical and experimental results. The reaction coordinate is represented by the carbon-carbon interatomic distance. The following attributes are reported as a function of this distance and fit to functional forms which smoothly interpolate between reactant and product values of each attribute: the minimum energy path potential, the minimum energy path geometry, normal mode frequencies for vibrational motion orthogonal to the reaction coordinate, a torsional potential, and a fundamental anharmonic frequency for local mode, out-of-plane CH3 bending (umbrella motion). The best representation is provided by a three-parameter modified Morse function for the minimum energy path potential and a two-parameter hyperbolic tangent switching function for all other attributes. A poorer but simpler representation, which may be satisfactory for selected applications, is provided by a standard Morse function and a one-parameter exponential switching function. Previous applications of the exponential switching function to estimate the reaction coordinate dependence of the frequencies and geometry of this system have assumed the same value of the range parameter α for each property and have taken α to be less than or equal to the ``standard'' value of 1.0 Å-1. Based on the present analysis this is incorrect: The α values depend on the property and range from ˜1.2 to ˜1.8 Å-1.

Bouncing cosmological solutions from f(R,T) gravity

NASA Astrophysics Data System (ADS)

Shabani, Hamid; Ziaie, Amir Hadi

2018-05-01

In this work we study classical bouncing solutions in the context of f(R,T)=R+h(T) gravity in a flat FLRW background using a perfect fluid as the only matter content. Our investigation is based on introducing an effective fluid through defining effective energy density and pressure; we call this reformulation as the " effective picture". These definitions have been already introduced to study the energy conditions in f(R,T) gravity. We examine various models to which different effective equations of state, corresponding to different h(T) functions, can be attributed. It is also discussed that one can link between an assumed f(R,T) model in the effective picture and the theories with generalized equation of state ( EoS). We obtain cosmological scenarios exhibiting a nonsingular bounce before and after which the Universe lives within a de-Sitter phase. We then proceed to find general solutions for matter bounce and investigate their properties. We show that the properties of bouncing solution in the effective picture of f(R,T) gravity are as follows: for a specific form of the f(R,T) function, these solutions are without any future singularities. Moreover, stability analysis of the nonsingular solutions through matter density perturbations revealed that except two of the models, the parameters of scalar-type perturbations for the other ones have a slight transient fluctuation around the bounce point and damp to zero or a finite value at late times. Hence these bouncing solutions are stable against scalar-type perturbations. It is possible that all energy conditions be respected by the real perfect fluid, however, the null and the strong energy conditions can be violated by the effective fluid near the bounce event. These solutions always correspond to a maximum in the real matter energy density and a vanishing minimum in the effective density. The effective pressure varies between negative values and may show either a minimum or a maximum.

Mixed quantum-classical studies of energy partitioning in unimolecular chemical reactions

NASA Astrophysics Data System (ADS)

Bladow, Landon Lowell

A mixed quantum-classical reaction path Hamiltonian method is utilized to study the dynamics of unimolecular reactions. The method treats motion along the reaction path classically and treats the transverse vibrations quantum mechanically. The theory leads to equations that predict the disposai of the exit-channel potential energy to product translation and vibration. In addition, vibrational state distributions are obtained for the product normal modes. Vibrational excitation results from the curvature of the minimum energy reaction path. The method is applied to six unimolecular reactions: HF elimination from fluoroethane, 1,1-difluoroethane, 1,1-difluoroethene, and trifluoromethane; and HCl elimination from chloroethane and acetyl chloride. The minimum energy paths were calculated at either the MP2 or B3LYP level of theory. In all cases, the majority of the vibrational excitation of the products occurs in the HX fragment. The results are compared to experimental data and other theoretical results, where available. The best agreement between the experimental and calculated HX vibrational distributions is found for the halogenated ethanes, and the experimental deduction that the majority of the HX vibrational excitation arises from the potential energy release is supported. It is believed that the excess energy provided in experiments contributes to the poorer agreement between experiment and theory observed for HF elimination from 1,1-difluoroethene and trifluoromethane. An attempt is described to incorporate a treatment of the excess energy into the present method. However, the sign of the curvature coupling elements is then found to affect the dynamics. Overall, the method appears to be an efficient dynamical tool for modeling the disposal of the exit-channel potential energy in unimolecular reactions.

Evolutionary-inspired probabilistic search for enhancing sampling of local minima in the protein energy surface

PubMed Central

2012-01-01

Background Despite computational challenges, elucidating conformations that a protein system assumes under physiologic conditions for the purpose of biological activity is a central problem in computational structural biology. While these conformations are associated with low energies in the energy surface that underlies the protein conformational space, few existing conformational search algorithms focus on explicitly sampling low-energy local minima in the protein energy surface. Methods This work proposes a novel probabilistic search framework, PLOW, that explicitly samples low-energy local minima in the protein energy surface. The framework combines algorithmic ingredients from evolutionary computation and computational structural biology to effectively explore the subspace of local minima. A greedy local search maps a conformation sampled in conformational space to a nearby local minimum. A perturbation move jumps out of a local minimum to obtain a new starting conformation for the greedy local search. The process repeats in an iterative fashion, resulting in a trajectory-based exploration of the subspace of local minima. Results and conclusions The analysis of PLOW's performance shows that, by navigating only the subspace of local minima, PLOW is able to sample conformations near a protein's native structure, either more effectively or as well as state-of-the-art methods that focus on reproducing the native structure for a protein system. Analysis of the actual subspace of local minima shows that PLOW samples this subspace more effectively that a naive sampling approach. Additional theoretical analysis reveals that the perturbation function employed by PLOW is key to its ability to sample a diverse set of low-energy conformations. This analysis also suggests directions for further research and novel applications for the proposed framework. PMID:22759582

Early stages of Cs adsorption mechanism for GaAs nanowire surface

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu

2018-03-01

In this study, the adsorption mechanism of Cs adatoms on the (100) surface of GaAs nanowire with [0001] growth direction is investigated utilizing first principles method based on density function theory. The adsorption energy, work function, atomic structure and electronic property of clean surface and Cs-covered surfaces with different coverage are discussed. Results show that when only one Cs is adsorbed on the surface, the most favorable adsorption site is BGa-As. With increasing Cs coverage, work function gradually decreases and gets its minimum at 0.75 ML, then rises slightly when Cs coverage comes to 1 ML, indicating the existence of 'Cs-kill' phenomenon. According to further analysis, Cs activation process can effectively reduce the work function due to the formation of a downward band bending region and surface dipole moment directing from Cs adatom to the surface. As Cs coverage increases, the conduction band minimum and valence band maximum both shift towards lower energy side, contributed by the orbital hybridization between Cs-5s, Cs-5p states and Ga-4p, As-4s, As-4p states near Fermi level. The theoretical calculations and analysis in this study can improve the Cs activation technology for negative electron affinity optoelectronic devices based on GaAs nanowires, and also provide a reference for the further Cs/O or Cs/NF3 activation process.

Shape transition with temperature of the pear-shaped nuclei in covariant density functional theory

DOE PAGES

Zhang, Wei; Niu, Yi-Fei

2017-11-10

The shape evolutions of the pear-shaped nucleimore » $$^{224}$$Ra and even-even $$^{144-154}$$Ba with temperature are investigated by the finite-temperature relativistic mean field theory with the treatment of pairing correlations by the BCS approach. We study the free energy surfaces as well as the bulk properties including deformations, pairing gaps, excitation energy, and specific heat for the global minimum. For $$^{224}$$Ra, three discontinuities found in the specific heat curve indicate the pairing transition at temperature 0.4 MeV, and two shape transitions at temperatures 0.9 and 1.0 MeV, namely one from quadrupole-octupole deformed to quadrupole deformed, and the other from quadrupole deformed to spherical. Furthermore, the gaps at $N$=136 and $Z$=88 are responsible for stabilizing the octupole-deformed global minimum at low temperatures. Similar pairing transition at $$T\\sim$$0.5 MeV and shape transitions at $T$=0.5-2.2 MeV are found for even-even $$^{144-154}$$Ba. Finally, the transition temperatures are roughly proportional to the corresponding deformations at the ground states.« less

Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

NASA Technical Reports Server (NTRS)

Darve, Eric; Wilson, Micahel A.; Pohorille, Andrew

2000-01-01

One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous mixing. A similar difficulty may be encountered in any method relying on global modifications of phase space.

Theoretical investigation on the potential energy surface for the reactions of B, Al and Ga with NO

NASA Astrophysics Data System (ADS)

Zhang, Luning; Zhou, Mingfei

2000-06-01

The structures, binding energies and vibrational frequencies of various MNO structural isomers (M=B, Al and Ga) in their ground triplet states have been determined using the density functional (B3LYP, BP86 and B3PW91) and MP2 methods. The potential energy surfaces of the M+NO reactions have been developed at the B3LYP/6-311+G(d) level of theory, and transition states on the isomerization potential energy surfaces have been characterized. Our calculation results show that four BNO isomers, namely, nitrosyl BNO, isonitrosyl BON, side-bonded B- η2-NO and the inserted NBO molecules are stationary points, while for Al and Ga, only the MNO (nitrosyl), MON (isonitrosyl) and the OMN (insertion) molecules are local minimum. The B+NO reaction products are more strongly bonded compared to the Al and Ga+NO systems due to strong covalent bonding. The interactions of B, Al and Ga atoms with NO to generate nitrosyl and isonitrosyl addition molecules are barrierless, but subsequent isomerization reactions to form the side-bonded molecules and the inserted products require activation energy.

Electron affinity and surface states of GaN m -plane facets: Implication for electronic self-passivation

NASA Astrophysics Data System (ADS)

Portz, V.; Schnedler, M.; Eisele, H.; Dunin-Borkowski, R. E.; Ebert, Ph.

2018-03-01

The electron affinity and surface states are of utmost importance for designing the potential landscape within (heterojunction) nanowires and hence for tuning conductivity and carrier lifetimes. Therefore, we determined for stoichiometric nonpolar GaN (10 1 ¯0 ) m -plane facets, i.e., the dominating sidewalls of GaN nanowires, the electron affinity to 4.06 ±0.07 eV and the energy of the empty Ga-derived surface state in the band gap to 0.99 ±0.08 eV below the conduction band minimum using scanning tunneling spectroscopy. These values imply that the potential landscape within GaN nanowires is defined by a surface state-induced Fermi-level pinning, creating an upward band bending at the sidewall facets, which provides an electronic passivation.

Exponential 6 parameterization for the JCZ3-EOS

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

McGee, B.C.; Hobbs, M.L.; Baer, M.R.

1998-07-01

A database has been created for use with the Jacobs-Cowperthwaite-Zwisler-3 equation-of-state (JCZ3-EOS) to determine thermochemical equilibrium for detonation and expansion states of energetic materials. The JCZ3-EOS uses the exponential 6 intermolecular potential function to describe interactions between molecules. All product species are characterized by r*, the radius of the minimum pair potential energy, and {var_epsilon}/k, the well depth energy normalized by Boltzmann`s constant. These parameters constitute the JCZS (S for Sandia) EOS database describing 750 gases (including all the gases in the JANNAF tables), and have been obtained by using Lennard-Jones potential parameters, a corresponding states theory, pure liquid shockmore » Hugoniot data, and fit values using an empirical EOS. This database can be used with the CHEETAH 1.40 or CHEETAH 2.0 interface to the TIGER computer program that predicts the equilibrium state of gas- and condensed-phase product species. The large JCZS-EOS database permits intermolecular potential based equilibrium calculations of energetic materials with complex elemental composition.« less

Solutions of the Helmholtz equation with boundary conditions for force-free magnetic fields

NASA Technical Reports Server (NTRS)

Rasband, S. N.; Turner, L.

1981-01-01

It is shown that the solution, with one ignorable coordinate, for the Taylor minimum energy state (resulting in a force-free magnetic field) in either a straight cylindrical or a toroidal geometry with arbitrary cross section can be reduced to the solution of either an inhomogeneous Helmholtz equation or a Grad-Shafranov equation with simple boundary conditions. Standard Green's function theory is, therefore, applicable. Detailed solutions are presented for the Taylor state in toroidal and cylindrical domains having a rectangular cross section. The focus is on solutions corresponding to the continuous eigenvalue spectra. Singular behavior at 90 deg corners is explored in detail.

46 CFR 280.5 - Criteria for determining whether or not civilian preference cargo is carried at a premium rate.

Code of Federal Regulations, 2010 CFR

2010-10-01

... conference tariff or at the stated minimum level or floor rate for an open-rated commodity published in a..., stated minimum level, or floor rate has at least one foreign-flag carrier as a voting member, or (b) At a rate or tariff agreement rate, or at the stated minimum level or floor rate for an open-rated commodity...

Axial propulsion with flapping and rotating wings, a comparison of potential efficiency.

PubMed

Kroninger, Christopher M

2018-04-18

Interest in biological locomotion and what advantages the principles governing it might offer in the design of manmade vehicles prompts one to consider the power requirements of flapping relative to rotary propulsion. The amount of work performed on the fluid surrounding a thrusting surface (wing or blade) is reflected in the kinetic energy of the wake. Consideration of the energy in the wake is sufficient to define absolute minimum limitations on the power requirement to generate a particular thrust. This work applies wake solutions to compare the minimum inviscid propulsive power requirement of wings flapping and in rotation at wing loading conditions reflective of hover through a state of lightly-loaded cruise. It is demonstrated that hovering flapping flight is less efficient than rotary wing propulsion except for the most extreme flap amplitude strokes ([Formula: see text]   >  160°) if operating at large wake wavelength. In cruise, a larger range of flap amplitude kinematics ([Formula: see text]  >  140°) can be aerodynamically more energy efficient for wake wavelengths reflective of biological propulsion. These results imply, based on the observed wing kinematics of continuous steady flight, that flapping propulsion in animals is unlikely to be more efficient than rotary propulsion.

Subjective well-being and minimum wages: Evidence from U.S. states.

PubMed

Kuroki, Masanori

2018-02-01

This paper investigates whether increases in minimum wages are associated with higher life satisfaction by using monthly-level state minimum wages and individual-level data from the 2005-2010 Behavioral Risk Factor Surveillance System. The magnitude I find suggests that a 10% increase in the minimum wage is associated with a 0.03-point increase in life satisfaction for workers without a high school diploma, on a 4-point scale. Contrary to popular belief that higher minimum wages hurt business owners, I find little evidence that higher minimum wages lead to the loss of well-being among self-employed people. Copyright © 2017 John Wiley & Sons, Ltd.

Gaussian intrinsic entanglement for states with partial minimum uncertainty

NASA Astrophysics Data System (ADS)

Mišta, Ladislav; Baksová, Klára

2018-01-01

We develop a recently proposed theory of a quantifier of bipartite Gaussian entanglement called Gaussian intrinsic entanglement (GIE) [L. Mišta, Jr. and R. Tatham, Phys. Rev. Lett. 117, 240505 (2016), 10.1103/PhysRevLett.117.240505]. Gaussian intrinsic entanglement provides a compromise between computable and physically meaningful entanglement quantifiers and so far it has been calculated for two-mode Gaussian states including all symmetric partial minimum-uncertainty states, weakly mixed asymmetric squeezed thermal states with partial minimum uncertainty, and weakly mixed symmetric squeezed thermal states. We improve the method of derivation of GIE and show that all previously derived formulas for GIE of weakly mixed states in fact hold for states with higher mixedness. In addition, we derive analytical formulas for GIE for several other classes of two-mode Gaussian states with partial minimum uncertainty. Finally, we show that, like for all previously known states, also for all currently considered states the GIE is equal to Gaussian Rényi-2 entanglement of formation. This finding strengthens a conjecture about the equivalence of GIE and Gaussian Rényi-2 entanglement of formation for all bipartite Gaussian states.

A cavitation transition in the energy landscape of simple cohesive liquids and glasses

NASA Astrophysics Data System (ADS)

Altabet, Y. Elia; Stillinger, Frank H.; Debenedetti, Pablo G.

2016-12-01

In particle systems with cohesive interactions, the pressure-density relationship of the mechanically stable inherent structures sampled along a liquid isotherm (i.e., the equation of state of an energy landscape) will display a minimum at the Sastry density ρS. The tensile limit at ρS is due to cavitation that occurs upon energy minimization, and previous characterizations of this behavior suggested that ρS is a spinodal-like limit that separates all homogeneous and fractured inherent structures. Here, we revisit the phenomenology of Sastry behavior and find that it is subject to considerable finite-size effects, and the development of the inherent structure equation of state with system size is consistent with the finite-size rounding of an athermal phase transition. What appears to be a continuous spinodal-like point at finite system sizes becomes discontinuous in the thermodynamic limit, indicating behavior akin to a phase transition. We also study cavitation in glassy packings subjected to athermal expansion. Many individual expansion trajectories averaged together produce a smooth equation of state, which we find also exhibits features of finite-size rounding, and the examples studied in this work give rise to a larger limiting tension than for the corresponding landscape equation of state.

Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory.

PubMed

Gaggioli, Carlo Alberto; Belpassi, Leonardo; Tarantelli, Francesco; Harvey, Jeremy N; Belanzoni, Paola

2018-04-06

A spin-forbidden chemical reaction involves a change in the total electronic spin state from reactants to products. The mechanistic study is challenging because such a reaction does not occur on a single diabatic potential energy surface (PES), but rather on two (or multiple) spin diabatic PESs. One possible approach is to calculate the so-called "minimum energy crossing point" (MECP) between the diabatic PESs, which however is not a stationary point. Inclusion of spin-orbit coupling between spin states (SOC approach) allows the reaction to occur on a single adiabatic PES, in which a transition state (TS SOC) as well as activation free energy can be calculated. This Concept article summarizes a previously published application in which, for the first time, the SOC effects, using spin-orbit ZORA Hamiltonian within density functional theory (DFT) framework, are included and account for the mechanism of a spin-forbidden reaction in gold chemistry. The merits of the MECP and TS SOC approaches and the accuracy of the results are compared, considering both our recent calculations on molecular oxygen addition to gold(I)-hydride complexes and new calculations for the prototype spin-forbidden N 2 O and N 2 Se dissociation reactions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry; Stallcop, James R.; Levin, Eugene; Arnold, Jim (Technical Monitor)

2001-01-01

The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

Principle of Minimum Energy in Magnetic Reconnection in a Self-organized Critical Model for Solar Flares

NASA Astrophysics Data System (ADS)

Farhang, Nastaran; Safari, Hossein; Wheatland, Michael S.

2018-05-01

Solar flares are an abrupt release of magnetic energy in the Sun’s atmosphere due to reconnection of the coronal magnetic field. This occurs in response to turbulent flows at the photosphere that twist the coronal field. Similar to earthquakes, solar flares represent the behavior of a complex system, and expectedly their energy distribution follows a power law. We present a statistical model based on the principle of minimum energy in a coronal loop undergoing magnetic reconnection, which is described as an avalanche process. We show that the distribution of peaks for the flaring events in this self-organized critical system is scale-free. The obtained power-law index of 1.84 ± 0.02 for the peaks is in good agreement with satellite observations of soft X-ray flares. The principle of minimum energy can be applied for general avalanche models to describe many other phenomena.

Energy as Entanglement Witness in Bilinear-Biquadratic Spin-1 Chain

NASA Astrophysics Data System (ADS)

Xu, Feng; Wang, An-Min; Zhao, Ning-Bo; Su, Xiao-Qiang; Zhu, Ren-Gui

2006-10-01

Energy is introduced as an entanglement witness to describe the entanglement property of a quantum system. The thermal equilibrium system is guaranteed to be entangled when system is cooled down below the entanglement temperature TE. By virtue of this concept we exploit the minimum separable state energy and entanglement temperature TE of the bilinear-biquadratic antiferromagnetic spin-1 chain model. We numerically calculate TE for arbitrary values of the strength of biquadratic exchange interaction Q up to N = 7. We find TE decreases with Q for fixed N when Q is between -3 and 1/3 (J = 1). In this regime TE also decreases with N for fixed Q and varies slowly for large N. While the thermal system is always entangled when Q is smaller than -3.

Phase Transition to Exact Susy

NASA Astrophysics Data System (ADS)

Clavelli, L.

2007-04-01

The anthropic principle is based on the observation that, within narrow bounds, the laws of physics are such as to have allowed the evolution of life. The string theoretic approach to understanding this observation is based on the expectation that the effective potential has an enormous number of local minima with different particle masses and perhaps totally different fundamental couplings and space time topology. The vast majority of these alternative universes are totally inhospitable to life, having, for example, vacuum energies near the natural (Planck) scale. The statistics, however, are assumed to be such that a few of these local minima (and not more) have a low enough vacuum energy and suitable other properties to support life. In the inflationary era, the "multiverse" made successive transitions between the available minima until arriving at our current state of low vacuum energy. String theory, however, also suggests that the absolute minimum of the effective potential is exactly supersymmetric. Questions then arise as to why the inflationary era did not end by a transition to one of these, when will the universe make the phase transition to the exactly supersymmetric ground state, and what will be the properties of this final state.

Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

NASA Astrophysics Data System (ADS)

Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; da Costa, R. F.; do N. Varella, M. T.; Bettega, M. H. F.; Lima, M. A. P.; García, G.; Limão-Vieira, P.; Brunger, M. J.

2016-03-01

We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. The measurements were carried out at energies in the range 20-40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ˜80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6-50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

Zero-temperature quantum annealing bottlenecks in the spin-glass phase.

PubMed

Knysh, Sergey

2016-08-05

A promising approach to solving hard binary optimization problems is quantum adiabatic annealing in a transverse magnetic field. An instantaneous ground state-initially a symmetric superposition of all possible assignments of N qubits-is closely tracked as it becomes more and more localized near the global minimum of the classical energy. Regions where the energy gap to excited states is small (for instance at the phase transition) are the algorithm's bottlenecks. Here I show how for large problems the complexity becomes dominated by O(log N) bottlenecks inside the spin-glass phase, where the gap scales as a stretched exponential. For smaller N, only the gap at the critical point is relevant, where it scales polynomially, as long as the phase transition is second order. This phenomenon is demonstrated rigorously for the two-pattern Gaussian Hopfield model. Qualitative comparison with the Sherrington-Kirkpatrick model leads to similar conclusions.

A dynamic measure of controllability and observability for the placement of actuators and sensors on large space structures

NASA Technical Reports Server (NTRS)

Vandervelde, W. E.; Carignan, C. R.

1982-01-01

The degree of controllability of a large space structure is found by a four step procedure: (1) finding the minimum control energy for driving the system from a given initial state to the origin in the prescribed time; (2) finding the region of initial state which can be driven to the origin with constrained control energy and time using optimal control strategy; (3) scaling the axes so that a unit displacement in every direction is equally important to control; and (4) finding the linear measurement of the weighted "volume" of the ellipsoid in the equicontrol space. For observability, the error covariance must be reduced toward zero using measurements optimally, and the criterion must be standardized by the magnitude of tolerable errors. The results obtained using these methods are applied to the vibration modes of a free-free beam.

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.

Refraction-reflection of electrons at lateral metallic interfaces

NASA Astrophysics Data System (ADS)

Kher-Elden, M. A.; El-Fattah, Z. M. Abd; Yassin, O.; El-Okr, M. M.

2017-11-01

Electron boundary element method (EBEM) has been employed to simulate electron refraction at the lateral interface between two homogenous metals featuring surface states characterized by isotropic constant energy surfaces. A decent agreement was achieved between the real-space EBEM simulations and the wave-space analysis obtained from electron plane wave expansion (EPWE) method. Calculations were performed for three different electron energies, being -0.05, -0.15, and -0.25 eV, where the reference energy is set to -0.4 eV, i.e., the band minimum of the Cu(111) surface state. For an interface separating two metals with the same effective mass (0.41 me) and a potential difference of 0.2 eV, we demonstrate that electrons with the first two energies exhibit refraction at the interface, following the Snell's law, and total internal reflections occur beyond energy-dependent critical angles, whereas for the third electron energy, a total internal reflection occurs at all incident angles. These findings were used to simulate optical elements such as convex lenses and possible guiding through perfect electron mirrors, in contrast to Bragg-based guiding. Given the varieties of possible means of manipulating the dispersion parameters via surface adsorbates and thin-film growth, the degree of electron refraction-reflection at metallic interfaces could be precisely tuned.

Exploring load, velocity, and surface disorder dependence of friction with one-dimensional and two-dimensional models.

PubMed

Dagdeviren, Omur E

2018-08-03

The effect of surface disorder, load, and velocity on friction between a single asperity contact and a model surface is explored with one-dimensional and two-dimensional Prandtl-Tomlinson (PT) models. We show that there are fundamental physical differences between the predictions of one-dimensional and two-dimensional models. The one-dimensional model estimates a monotonic increase in friction and energy dissipation with load, velocity, and surface disorder. However, a two-dimensional PT model, which is expected to approximate a tip-sample system more realistically, reveals a non-monotonic trend, i.e. friction is inert to surface disorder and roughness in wearless friction regime. The two-dimensional model discloses that the surface disorder starts to dominate the friction and energy dissipation when the tip and the sample interact predominantly deep into the repulsive regime. Our numerical calculations address that tracking the minimum energy path and the slip-stick motion are two competing effects that determine the load, velocity, and surface disorder dependence of friction. In the two-dimensional model, the single asperity can follow the minimum energy path in wearless regime; however, with increasing load and sliding velocity, the slip-stick movement dominates the dynamic motion and results in an increase in friction by impeding tracing the minimum energy path. Contrary to the two-dimensional model, when the one-dimensional PT model is employed, the single asperity cannot escape to the minimum energy minimum due to constraint motion and reveals only a trivial dependence of friction on load, velocity, and surface disorder. Our computational analyses clarify the physical differences between the predictions of the one-dimensional and two-dimensional models and open new avenues for disordered surfaces for low energy dissipation applications in wearless friction regime.

Implicit membrane treatment of buried charged groups: application to peptide translocation across lipid bilayers.

PubMed

Lazaridis, Themis; Leveritt, John M; PeBenito, Leo

2014-09-01

The energetic cost of burying charged groups in the hydrophobic core of lipid bilayers has been controversial, with simulations giving higher estimates than certain experiments. Implicit membrane approaches are usually deemed too simplistic for this problem. Here we challenge this view. The free energy of transfer of amino acid side chains from water to the membrane center predicted by IMM1 is reasonably close to all-atom free energy calculations. The shape of the free energy profile, however, for the charged side chains needs to be modified to reflect the all-atom simulation findings (IMM1-LF). Membrane thinning is treated by combining simulations at different membrane widths with an estimate of membrane deformation free energy from elasticity theory. This approach is first tested on the voltage sensor and the isolated S4 helix of potassium channels. The voltage sensor is stably inserted in a transmembrane orientation for both the original and the modified model. The transmembrane orientation of the isolated S4 helix is unstable in the original model, but a stable local minimum in IMM1-LF, slightly higher in energy than the interfacial orientation. Peptide translocation is addressed by mapping the effective energy of the peptide as a function of vertical position and tilt angle, which allows identification of minimum energy pathways and transition states. The barriers computed for the S4 helix and other experimentally studied peptides are low enough for an observable rate. Thus, computational results and experimental studies on the membrane burial of peptide charged groups appear to be consistent. This article is part of a Special Issue entitled: Interfacially Active Peptides and Proteins. Guest Editors: William C. Wimley and Kalina Hristova. Copyright © 2014 Elsevier B.V. All rights reserved.

The Free Energy Landscape of Pseudorotation in 3′–5′ and 2′–5′ Linked Nucleic Acids

PubMed Central

2014-01-01

The five-membered furanose ring is a central component of the chemical structure of biological nucleic acids. The conformations of the furanose ring can be analytically described using the concept of pseudorotation, and for RNA and DNA they are dominated by the C2′-endo and C3′-endo conformers. While the free energy difference between these two conformers can be inferred from NMR measurements, a free energy landscape of the complete pseudorotation cycle of nucleic acids in solution has remained elusive. Here, we describe a new free energy calculation method for molecular dynamics (MD) simulations using the two pseudorotation parameters directly as the collective variables. To validate our approach, we calculated the free energy surface of ribose pseudorotation in guanosine and 2′-deoxyguanosine. The calculated free energy landscape reveals not only the relative stability of the different pseudorotation conformers, but also the main transition path between the stable conformations. Applying this method to a standard A-form RNA duplex uncovered the expected minimum at the C3′-endo state. However, at a 2′–5′ linkage, the minimum shifts to the C2′-endo conformation. The free energy of the C3′-endo conformation is 3 kcal/mol higher due to a weaker hydrogen bond and a reduced base stacking interaction. Unrestrained MD simulations suggest that the conversion from C3′-endo to C2′-endo and vice versa is on the nanosecond and microsecond time scale, respectively. These calculations suggest that 2′–5′ linkages may enable folded RNAs to sample a wider spectrum of their pseudorotation conformations. PMID:24499340

Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation under Observable-Response-Preserving Homotopy.

PubMed

Soley, Micheline B; Markmann, Andreas; Batista, Victor S

2018-06-12

We introduce the so-called "Classical Optimal Control Optimization" (COCO) method for global energy minimization based on the implementation of the diffeomorphic modulation under observable-response-preserving homotopy (DMORPH) gradient algorithm. A probe particle with time-dependent mass m( t;β) and dipole μ( r, t;β) is evolved classically on the potential energy surface V( r) coupled to an electric field E( t;β), as described by the time-dependent density of states represented on a grid, or otherwise as a linear combination of Gaussians generated by the k-means clustering algorithm. Control parameters β defining m( t;β), μ( r, t;β), and E( t;β) are optimized by following the gradients of the energy with respect to β, adapting them to steer the particle toward the global minimum energy configuration. We find that the resulting COCO algorithm is capable of resolving near-degenerate states separated by large energy barriers and successfully locates the global minima of golf potentials on flat and rugged surfaces, previously explored for testing quantum annealing methodologies and the quantum optimal control optimization (QuOCO) method. Preliminary results show successful energy minimization of multidimensional Lennard-Jones clusters. Beyond the analysis of energy minimization in the specific model systems investigated, we anticipate COCO should be valuable for solving minimization problems in general, including optimization of parameters in applications to machine learning and molecular structure determination.

Predictions of thermal buckling strengths of hypersonic aircraft sandwich panels using minimum potential energy and finite element methods

NASA Technical Reports Server (NTRS)

Ko, William L.

1995-01-01

Thermal buckling characteristics of hypersonic aircraft sandwich panels of various aspect ratios were investigated. The panel is fastened at its four edges to the substructures under four different edge conditions and is subjected to uniform temperature loading. Minimum potential energy theory and finite element methods were used to calculate the panel buckling temperatures. The two methods gave fairly close buckling temperatures. However, the finite element method gave slightly lower buckling temperatures than those given by the minimum potential energy theory. The reasons for this slight discrepancy in eigensolutions are discussed in detail. In addition, the effect of eigenshifting on the eigenvalue convergence rate is discussed.

5 CFR 532.205 - The use of Federal, State, and local minimum wage requirements in determining prevailing rates.

Code of Federal Regulations, 2010 CFR

2010-01-01

... minimum wage requirements in determining prevailing rates. 532.205 Section 532.205 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE REGULATIONS PREVAILING RATE SYSTEMS Prevailing Rate Determinations § 532.205 The use of Federal, State, and local minimum wage requirements in determining prevailing...

Grappling with Weight Cutting. The Wisconsin Wrestling Minimum Weight Project.

ERIC Educational Resources Information Center

Oppliger, Robert A.; And Others

1995-01-01

In response to a new state rule, the Wisconsin Minimum Weight Project curtails weight cutting among high school wrestlers. The project uses skinfold testing to determine a minimum competitive weight and nutrition education to help the wrestler diet safety. It serves as a model for other states and other sports. (Author/SM)

Diffusion Monte Carlo studies of MB-pol (H{sub 2}O){sub 2−6} and (D{sub 2}O){sub 2−6} clusters: Structures and binding energies

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

Mallory, Joel D.; Mandelshtam, Vladimir A.

2016-08-14

We employ the diffusion Monte Carlo (DMC) method in conjunction with the recently developed, ab initio-based MB-pol potential energy surface to characterize the ground states of small (H{sub 2}O){sub 2−6} clusters and their deuterated isotopomers. Observables, other than the ground state energies, are computed using the descendant weighting approach. Among those are various spatial correlation functions and relative isomer fractions. Interestingly, the ground states of all clusters considered in this study, except for the dimer, are delocalized over at least two conformations that differ by the orientation of one or more water monomers with the relative isomer populations being sensitivemore » to the isotope substitution. Most remarkably, the ground state of the (H{sub 2}O){sub 6} hexamer is represented by four distinct cage structures, while that of (D{sub 2}O){sub 6} is dominated by the prism, i.e., the global minimum geometry, with a very small contribution from a prism-book geometry. In addition, for (H{sub 2}O){sub 6} and (D{sub 2}O){sub 6}, we performed DMC calculations to compute the ground states constrained to the cage and prism geometries. These calculations compared results for three different potentials, MB-pol, TTM3/F, and q-TIP4P/F.« less

Variation principle in calculating the flow of a two-phase mixture in the pipes of the cooling systems in high-rise buildings

NASA Astrophysics Data System (ADS)

Aksenov, Andrey; Malysheva, Anna

2018-03-01

The analytical solution of one of the urgent problems of modern hydromechanics and heat engineering about the distribution of gas and liquid phases along the channel cross-section, the thickness of the annular layer and their connection with the mass content of the gas phase in the gas-liquid flow is given in the paper.The analytical method is based on the fundamental laws of theoretical mechanics and thermophysics on the minimum of energy dissipation and the minimum rate of increase in the system entropy, which determine the stability of stationary states and processes. Obtained dependencies disclose the physical laws of the motion of two-phase media and can be used in hydraulic calculations during the design and operation of refrigeration and air conditioning systems.

New Hampshire Better Buildings - Final Report

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

Cramton, Karen; Peters, Katherine

2014-11-01

With $10 million in funding from the U.S. Department of Energy's (DOE) Better Buildings Neighborhood Program, the NH Better Buildings program was established as an initiative that initially empowered the three “Beacon Communities” of Berlin, Nashua and Plymouth to achieve transformative energy savings and reductions in fossil fuel use and greenhouse gases through deep energy retrofits and complementary sustainable energy solutions. The program also enabled those Communities to provide leadership to other communities around the state as “beacons” of energy efficiency. The goal of the program was to reduce energy use by a minimum of 15% through energy efficiency upgradesmore » in residential and commercial buildings in the communities. The program expanded statewide in April 2012 by issuing a competitive solicitation for additional commercial projects non-profit, and municipal energy efficiency projects from any community in the state, and a partnership with the state’s utility-run, ratepayer-funded residential Home Performance with ENERGY STAR® (HPwES) program. The NH Better Buildings program was administered by the New Hampshire Office of Energy and Planning (OEP) and managed by the NH Community Development Finance Authority (CDFA). The program started in July 2010 and the last projects funded with American Reinvestment and Recovery Act (ARRA) funds were completed in August 2013. The program will continue after the American Recovery and Reinvestment Act program period as a Revolving Loan Fund, enabling low-interest financing for deep energy retrofits into the future.« less

Hamilton's Equations with Euler Parameters for Rigid Body Dynamics Modeling. Chapter 3

NASA Technical Reports Server (NTRS)

Shivarama, Ravishankar; Fahrenthold, Eric P.

2004-01-01

A combination of Euler parameter kinematics and Hamiltonian mechanics provides a rigid body dynamics model well suited for use in strongly nonlinear problems involving arbitrarily large rotations. The model is unconstrained, free of singularities, includes a general potential energy function and a minimum set of momentum variables, and takes an explicit state space form convenient for numerical implementation. The general formulation may be specialized to address particular applications, as illustrated in several three dimensional example problems.

Thermodynamics of RNA structures by Wang–Landau sampling

PubMed Central

Lou, Feng; Clote, Peter

2010-01-01

Motivation: Thermodynamics-based dynamic programming RNA secondary structure algorithms have been of immense importance in molecular biology, where applications range from the detection of novel selenoproteins using expressed sequence tag (EST) data, to the determination of microRNA genes and their targets. Dynamic programming algorithms have been developed to compute the minimum free energy secondary structure and partition function of a given RNA sequence, the minimum free-energy and partition function for the hybridization of two RNA molecules, etc. However, the applicability of dynamic programming methods depends on disallowing certain types of interactions (pseudoknots, zig-zags, etc.), as their inclusion renders structure prediction an nondeterministic polynomial time (NP)-complete problem. Nevertheless, such interactions have been observed in X-ray structures. Results: A non-Boltzmannian Monte Carlo algorithm was designed by Wang and Landau to estimate the density of states for complex systems, such as the Ising model, that exhibit a phase transition. In this article, we apply the Wang-Landau (WL) method to compute the density of states for secondary structures of a given RNA sequence, and for hybridizations of two RNA sequences. Our method is shown to be much faster than existent software, such as RNAsubopt. From density of states, we compute the partition function over all secondary structures and over all pseudoknot-free hybridizations. The advantage of the WL method is that by adding a function to evaluate the free energy of arbitary pseudoknotted structures and of arbitrary hybridizations, we can estimate thermodynamic parameters for situations known to be NP-complete. This extension to pseudoknots will be made in the sequel to this article; in contrast, the current article describes the WL algorithm applied to pseudoknot-free secondary structures and hybridizations. Availability: The WL RNA hybridization web server is under construction at http://bioinformatics.bc.edu/clotelab/. Contact: clote@bc.edu PMID:20529917

Standard model false vacuum inflation: correlating the tensor-to-scalar ratio to the top quark and Higgs boson masses.

PubMed

Masina, Isabella; Notari, Alessio

2012-05-11

For a narrow band of values of the top quark and Higgs boson masses, the standard model Higgs potential develops a false minimum at energies of about 10(16)  GeV, where primordial inflation could have started in a cold metastable state. A graceful exit to a radiation-dominated era is provided, e.g., by scalar-tensor gravity models. We pointed out that if inflation happened in this false minimum, the Higgs boson mass has to be in the range 126.0±3.5  GeV, where ATLAS and CMS subsequently reported excesses of events. Here we show that for these values of the Higgs boson mass, the inflationary gravitational wave background has be discovered with a tensor-to-scalar ratio at hand of future experiments. We suggest that combining cosmological observations with measurements of the top quark and Higgs boson masses represent a further test of the hypothesis that the standard model false minimum was the source of inflation in the universe.

Determining the minimum in situ stress from hydraulic fracturing through perforations

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

Warpinski, N.R.

Hydraulic fracture stress measurements have been performed through perforations at depths from 1310 to 2470 m at the US Department of Energy's Multiwell Experiment site. The results of over sixty stress tests conducted through perforations have shown that small-volume hydraulic fractures generally provide an accurate, reproducible measurement of the minimum in situ stress. However, unusual behavior can occur in some tests and techniques to evaluate the behavior are suggested. Unclear instantaneous shut-in pressures, which are found on occasional tests, are difficult to evaluate, but the problem appears to be a complex stress state; reprocessing the data using log-log or othermore » functions does not necessarily provide the correct stress value. The possible error in such tests should be assessed from the original pressure-time data and not the reprocessing techniques. Stress results show that the stress distribution is dependent on lithology at this site; mudstones, shales and other nonreservoir rocks generally have a near-lithostatic stress, while sandstones have a considerably lower minimum stress value. 30 refs., 18 figs., 4 tabs.« less

28 CFR 50.24 - Annuity broker minimum qualifications.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 28 Judicial Administration 2 2010-07-01 2010-07-01 false Annuity broker minimum qualifications. 50....24 Annuity broker minimum qualifications. (a) Minimum standards. The Civil Division, United States Department of Justice, shall establish a list of annuity brokers who meet minimum qualifications for...

Continuous-Time Monitoring of Landau-Zener Interference in a Cooper-Pair Box

NASA Astrophysics Data System (ADS)

Sillanpää, Mika; Lehtinen, Teijo; Paila, Antti; Makhlin, Yuriy; Hakonen, Pertti

2006-05-01

Landau-Zener (LZ) tunneling can occur with a certain probability when crossing energy levels of a quantum two-level system are swept across the minimum energy separation. Here we present experimental evidence of quantum interference effects in solid-state LZ tunneling. We used a Cooper-pair box qubit where the LZ tunneling occurs at the charge degeneracy. By employing a weak nondemolition monitoring, we observe interference between consecutive LZ-tunneling events; we find that the average level occupancies depend on the dynamical phase. The system’s unusually strong linear response is explained by interband relaxation. Our interferometer can be used as a high-resolution Mach-Zehnder type detector for phase and charge.

Continuous-time monitoring of Landau-Zener interference in a cooper-pair box.

PubMed

Sillanpää, Mika; Lehtinen, Teijo; Paila, Antti; Makhlin, Yuriy; Hakonen, Pertti

2006-05-12

Landau-Zener (LZ) tunneling can occur with a certain probability when crossing energy levels of a quantum two-level system are swept across the minimum energy separation. Here we present experimental evidence of quantum interference effects in solid-state LZ tunneling. We used a Cooper-pair box qubit where the LZ tunneling occurs at the charge degeneracy. By employing a weak nondemolition monitoring, we observe interference between consecutive LZ-tunneling events; we find that the average level occupancies depend on the dynamical phase. The system's unusually strong linear response is explained by interband relaxation. Our interferometer can be used as a high-resolution Mach-Zehnder-type detector for phase and charge.

Emergence and stability of intermediate open vesicles in disk-to-vesicle transitions.

PubMed

Li, Jianfeng; Zhang, Hongdong; Qiu, Feng; Shi, An-Chang

2013-07-01

The transition between two basic structures, a disk and an enclosed vesicle, of a finite membrane is studied by examining the minimum energy path (MEP) connecting these two states. The MEP is constructed using the string method applied to continuum elastic membrane models. The results reveal that, besides the commonly observed disk and vesicle, open vesicles (bowl-shaped vesicles or vesicles with a pore) can become stable or metastable shapes. The emergence, stability, and probability distribution of these open vesicles are analyzed. It is demonstrated that open vesicles can be stabilized by higher-order elastic energies. The estimated probability distribution of the different structures is in good agreement with available experiments.

Scaling laws for ignition at the National Ignition Facility from first principles.

PubMed

Cheng, Baolian; Kwan, Thomas J T; Wang, Yi-Ming; Batha, Steven H

2013-10-01

We have developed an analytical physics model from fundamental physics principles and used the reduced one-dimensional model to derive a thermonuclear ignition criterion and implosion energy scaling laws applicable to inertial confinement fusion capsules. The scaling laws relate the fuel pressure and the minimum implosion energy required for ignition to the peak implosion velocity and the equation of state of the pusher and the hot fuel. When a specific low-entropy adiabat path is used for the cold fuel, our scaling laws recover the ignition threshold factor dependence on the implosion velocity, but when a high-entropy adiabat path is chosen, the model agrees with recent measurements.

Non-equilibrium supramolecular polymerization.

PubMed

Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J; de Greef, Tom F A; Hermans, Thomas M

2017-09-18

Supramolecular polymerization has been traditionally focused on the thermodynamic equilibrium state, where one-dimensional assemblies reside at the global minimum of the Gibbs free energy. The pathway and rate to reach the equilibrium state are irrelevant, and the resulting assemblies remain unchanged over time. In the past decade, the focus has shifted to kinetically trapped (non-dissipative non-equilibrium) structures that heavily depend on the method of preparation (i.e., pathway complexity), and where the assembly rates are of key importance. Kinetic models have greatly improved our understanding of competing pathways, and shown how to steer supramolecular polymerization in the desired direction (i.e., pathway selection). The most recent innovation in the field relies on energy or mass input that is dissipated to keep the system away from the thermodynamic equilibrium (or from other non-dissipative states). This tutorial review aims to provide the reader with a set of tools to identify different types of self-assembled states that have been explored so far. In particular, we aim to clarify the often unclear use of the term "non-equilibrium self-assembly" by subdividing systems into dissipative, and non-dissipative non-equilibrium states. Examples are given for each of the states, with a focus on non-dissipative non-equilibrium states found in one-dimensional supramolecular polymerization.

Non-equilibrium supramolecular polymerization

PubMed Central

Sorrenti, Alessandro; Leira-Iglesias, Jorge; Markvoort, Albert J.

2017-01-01

Supramolecular polymerization has been traditionally focused on the thermodynamic equilibrium state, where one-dimensional assemblies reside at the global minimum of the Gibbs free energy. The pathway and rate to reach the equilibrium state are irrelevant, and the resulting assemblies remain unchanged over time. In the past decade, the focus has shifted to kinetically trapped (non-dissipative non-equilibrium) structures that heavily depend on the method of preparation (i.e., pathway complexity), and where the assembly rates are of key importance. Kinetic models have greatly improved our understanding of competing pathways, and shown how to steer supramolecular polymerization in the desired direction (i.e., pathway selection). The most recent innovation in the field relies on energy or mass input that is dissipated to keep the system away from the thermodynamic equilibrium (or from other non-dissipative states). This tutorial review aims to provide the reader with a set of tools to identify different types of self-assembled states that have been explored so far. In particular, we aim to clarify the often unclear use of the term “non-equilibrium self-assembly” by subdividing systems into dissipative, and non-dissipative non-equilibrium states. Examples are given for each of the states, with a focus on non-dissipative non-equilibrium states found in one-dimensional supramolecular polymerization. PMID:28349143

Self-learning control system for plug-in hybrid vehicles

DOEpatents

DeVault, Robert C [Knoxville, TN

2010-12-14

A system is provided to instruct a plug-in hybrid electric vehicle how optimally to use electric propulsion from a rechargeable energy storage device to reach an electric recharging station, while maintaining as high a state of charge (SOC) as desired along the route prior to arriving at the recharging station at a minimum SOC. The system can include the step of calculating a straight-line distance and/or actual distance between an orientation point and the determined instant present location to determine when to initiate optimally a charge depleting phase. The system can limit extended driving on a deeply discharged rechargeable energy storage device and reduce the number of deep discharge cycles for the rechargeable energy storage device, thereby improving the effective lifetime of the rechargeable energy storage device. This "Just-in-Time strategy can be initiated automatically without operator input to accommodate the unsophisticated operator and without needing a navigation system/GPS input.

Vibrational treatment of the formic acid double minimum case in valence coordinates

NASA Astrophysics Data System (ADS)

Richter, Falk; Carbonnière, P.

2018-02-01

One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers for all levels up to 6000 cm-1 relative to trans zero point energy has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals and a set of eigenfunctions complete up to about 3120 and 2660 cm-1 for trans- and cis-HCOOH, respectively, have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The calculated trans fundamental transition frequencies agree with experiment to within 5 cm-1. A few reassignments are suggested. Our results discard any cis trans delocalization effects for vibrational eigenfunctions up to 3640 cm-1 relative to trans zero point energy.

A generalized force-modified potential energy surface (G-FMPES) for mechanochemical simulations

DOE PAGES

Subramanian, Gopinath; Mathew, Nithin; Leiding, Jeffery A.

2015-10-05

We describe the modifications that a spatially varying external load produces on a Born-Oppenheimer potential energy surface (PES) by calculating static quantities of interest. The effects of the external loads are exemplified using electronic structure calculations (at the HF/6-31G** level) of two different molecules: ethane and hexahydro-1,3,5-trinitro-s-triazine (RDX). The calculated transition states and The Hessian matrices of stationary points show that spatially varying external loads shift the stationary points and modify the curvature of the PES, thereby affecting the harmonic transition rates by altering both the energy barrier as well as the prefactor. The harmonic spectra of both molecules aremore » blue-shifted with increasing compressive “pressure.” Some stationary points on the RDX-PES disappear under application of the external load, indicating the merging of an energy minimum with a saddle point.« less

Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si

NASA Astrophysics Data System (ADS)

Persson, C.; Lindefelt, U.; Sernelius, B. E.

1999-10-01

Doping-induced energy shifts of the conduction band minimum and the valence band maximum have been calculated for n-type and p-type 3C-, 2H-, 4H-, 6H-SiC, and Si. The narrowing of the fundamental band gap and of the optical band gap are presented as functions of ionized impurity concentration. The calculations go beyond the common parabolic treatments of the ground state energy dispersion by using energy dispersion and overlap integrals from band structure calculations. The nonparabolic valence band curvatures influence strongly the energy shifts especially in p-type materials. The utilized method is based on a zero-temperature Green's function formalism within the random phase approximation with local field correction according to Hubbard. We have parametrized the shifts of the conduction and the valence bands and made comparisons with recently published results from a semi-empirical model.

Dark energy from the motions of neutrinos

NASA Astrophysics Data System (ADS)

Simpson, Fergus; Jimenez, Raul; Pena-Garay, Carlos; Verde, Licia

2018-06-01

Ordinarily, a scalar field may only play the role of dark energy if it possesses a potential that is either extraordinarily flat or extremely fine-tuned. Here we demonstrate that these restrictions are lifted when the scalar field undergoes persistent energy exchange with another fluid. In this scenario, the field is prevented from reversing its direction of motion, and instead may come to rest while displaced from the local minimum of its potential. Therefore almost any scalar potential is capable of initiating a prolonged phase of cosmic acceleration. If the rate of energy transfer is modulated via a derivative coupling, the field undergoes a rapid process of freezing, after which the field's equation of state mimicks that of a cosmological constant. We present a physically motivated realisation in the form of a neutrino-majoron coupling, which avoids the dynamical instabilities associated with mass-varying neutrino models. Finally we discuss possible means by which this model could be experimentally verified.

Path Integral Metadynamics.

PubMed

Quhe, Ruge; Nava, Marco; Tiwary, Pratyush; Parrinello, Michele

2015-04-14

We develop a new efficient approach for the simulation of static properties of quantum systems using path integral molecular dynamics in combination with metadynamics. We use the isomorphism between a quantum system and a classical one in which a quantum particle is mapped into a ring polymer. A history dependent biasing potential is built as a function of the elastic energy of the isomorphic polymer. This enhances fluctuations in the shape and size of the necklace in a controllable manner and allows escaping deep energy minima in a limited computer time. In this way, we are able to sample high free energy regions and cross barriers, which would otherwise be insurmountable with unbiased methods. This substantially improves the ability of finding the global free energy minimum as well as exploring other metastable states. The performance of the new technique is demonstrated by illustrative applications on model potentials of varying complexity.

What Is College and Career Readiness? State Requirements for High School Graduation and State Public University Admissions. Bulletin, Issue 23

ERIC Educational Resources Information Center

Conforti, Peter A.

2013-01-01

This paper compares the minimum requirements for high school graduation in each state with admission requirements for the state's main (or "flagship") university campus. In 80% of the states, the high school graduation requirements do not meet the minimum standards necessary for admission to their own state universities.

Minimum energy requirements for desalination of brackish groundwater in the United States with comparison to international datasets

USGS Publications Warehouse

Ahdab, Yvana D.; Thiel, Gregory P.; Böhlke, John Karl; Stanton, Jennifer S.; Lienhard, John H.

2018-01-01

This paper uses chemical and physical data from a large 2017 U.S. Geological Surveygroundwater dataset with wells in the U.S. and three smaller international groundwater datasets with wells primarily in Australia and Spain to carry out a comprehensive investigation of brackish groundwater composition in relation to minimum desalinationenergy costs. First, we compute the site-specific least work required for groundwater desalination. Least work of separation represents a baseline for specific energy consumptionof desalination systems. We develop simplified equations based on the U.S. data for least work as a function of water recovery ratio and a proxy variable for composition, either total dissolved solids, specific conductance, molality or ionic strength. We show that the U.S. correlations for total dissolved solids and molality may be applied to the international datasets. We find that total molality can be used to calculate the least work of dilute solutions with very high accuracy. Then, we examine the effects of groundwater solute composition on minimum energy requirements, showing that separation requirements increase from calcium to sodium for cations and from sulfate to bicarbonate to chloride for anions, for any given TDS concentration. We study the geographic distribution of least work, total dissolved solids, and major ions concentration across the U.S. We determine areas with both low least work and high water stress in order to highlight regions holding potential for desalination to decrease the disparity between high water demand and low water supply. Finally, we discuss the implications of the USGS results on water resource planning, by comparing least work to the specific energy consumption of brackish water reverse osmosisplants and showing the scaling propensity of major electrolytes and silica in the U.S. groundwater samples.

Energy Efficiency Building Code for Commercial Buildings in Sri Lanka

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

Busch, John; Greenberg, Steve; Rubinstein, Francis

2000-09-30

1.1.1 To encourage energy efficient design or retrofit of commercial buildings so that they may be constructed, operated, and maintained in a manner that reduces the use of energy without constraining the building function, the comfort, health, or the productivity of the occupants and with appropriate regard for economic considerations. 1.1.2 To provide criterion and minimum standards for energy efficiency in the design or retrofit of commercial buildings and provide methods for determining compliance with them. 1.1.3 To encourage energy efficient designs that exceed these criterion and minimum standards.

The effect of weight and drag on the sinking speed and lift/drag ratio of gliders

NASA Technical Reports Server (NTRS)

Kosin, R

1934-01-01

The most important factors in evaluating performance of gliders are minimum sinking speed and minimum gliding angle. To assure their optimum value the energy necessary for flight, that is, the energy of lift and friction must be kept very low, or in other words, weight and total drag which have a decisive effect on the sinking speed and on the gliding angle, must be kept to a minimum. How great the effect of a reduction of these two quantities will be shown in the following.

De(side chain) model of epothilone: bioconformer interconversions DFT study.

PubMed

Rusinska-Roszak, Danuta; Lozynski, Marek

2009-07-01

Using ab initio methods, we have studied conformations of the de(sidechain)de(dioxy)difluoroepothilone model to quantify the effect of stability change between the exo and endo conformers of the epoxy ring. The DFT minimization of the macrolactone ring reveals four low energy conformers, although MP2 predicted five stable structures. The model tested with DFT hybride functional (B3LYP/6-31+G(d,p)) exhibits the global minimum for one of the exo forms (C), experimentally observed in the solid state, but unexpectedly with the MP2 electron correlation method for the virtual endo form (W). Using the QST3 technique, several pathways were found for the conversion of the low energy conformers to the other low energy exo representatives, as well as within the endo analog subset. The potential energy relationships obtained for several exo forms suggest a high conformational mobility between three, experimentally observed, conformers. The high rotational barrier, however, excludes direct equilibrium with experimental EC-derived endo form S. The highest calculated transition state for the conversion of the most stable exo M interligand to the endo S form is approximately a 28 kcal/mol above the energy of the former. The two-step interconversion of the exo H conformer to the endo S requires at least 28 kcal/mol. Surprisingly, we found that the transition state energy of the H form to the virtual endo W has the acceptable value of about 9 kcal/mol and the next energy barrier for free interconversion of endo W to endo S is 13 kcal/mol.

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

Ngo, Van; Wang, Yibo; Haas, Stephan

Crystal structures of several bacterial Na v channels have been recently published and molecular dynamics simulations of ion permeation through these channels are consistent with many electrophysiological properties of eukaryotic channels. Bacterial Na v channels have been characterized as functionally asymmetric, and the mechanism of this asymmetry has not been clearly understood. To address this question, we combined non-equilibrium simulation data with two-dimensional equilibrium unperturbed landscapes generated by umbrella sampling and Weighted Histogram Analysis Methods for multiple ions traversing the selectivity filter of bacterial Na vAb channel. This approach provided new insight into the mechanism of selective ion permeation inmore » bacterial Nav channels. The non-equilibrium simulations indicate that two or three extracellular K + ions can block the entrance to the selectivity filter of Na vAb in the presence of applied forces in the inward direction, but not in the outward direction. The block state occurs in an unstable local minimum of the equilibrium unperturbed free-energy landscape of two K+ ions that can be ‘locked’ in place bymodest applied forces. In contrast to K +, three Na + ions move favorably through the selectivity filter together as a unit in a loose “knock-on” mechanism of permeation in both inward and outward directions, and there is no similar local minimum in the two-dimensional free-energy landscape of two Na + ions for a block state. The useful work predicted by the non-equilibrium simulations that is required to break the K + block is equivalent to large applied potentials experimentally measured for two bacterial Na v channels to induce inward currents of K + ions. Here, these results illustrate how inclusion of non-equilibrium factors in the simulations can provide detailed information about mechanisms of ion selectivity that is missing from mechanisms derived from either crystal structures or equilibrium unperturbed free-energy landscapes.« less

77 FR 33607 - Horse Protection Act; Requiring Horse Industry Organizations To Assess and Enforce Minimum...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-07

... context of the proposed rule's minimum penalty requirements. Two commenters stated that the law is clear... appeal process without being able to appeal the decisions to the Secretary or a court of law. As... court of law, which is why, the commenters stated, the USDA has proposed the minimum penalties to be...

Minimum Wages and School Enrollment of Teenagers: A Look at the 1990's.

ERIC Educational Resources Information Center

Chaplin, Duncan D.; Turner, Mark D.; Pape, Andreas, D.

2003-01-01

Estimates the effects of higher minimum wages on school enrollment using the Common Core of Data. Controlling for local labor market conditions and state and year fixed effects, finds some evidence that higher minimum wages reduce teen school enrollment in states where students drop out before age 18. (23 references) (Author/PKP)

A two-state computational investigation of methane C--H and ethane C--C oxidative addition to [CpM(PH3)]n+ (M = Co, Rh, Ir; n = 0, 1).

PubMed

Petit, Alban; Richard, Philippe; Cacelli, Ivo; Poli, Rinaldo

2006-01-11

Reductive elimination of methane from methyl hydride half-sandwich phosphane complexes of the Group 9 metals has been investigated by DFT calculations on the model system [CpM(PH(3))(CH(3))(H)] (M = Co, Rh, Ir). For each metal, the unsaturated product has a triplet ground state; thus, spin crossover occurs during the reaction. All relevant stationary points on the two potential energy surfaces (PES) and the minimum energy crossing point (MECP) were optimized. Spin crossover occurs very near the sigma-CH(4) complex local minimum for the Co system, whereas the heavier Rh and Ir systems remain in the singlet state until the CH(4) molecule is almost completely expelled from the metal coordination sphere. No local sigma-CH(4) minimum was found for the Ir system. The energetic profiles agree with the nonexistence of the Co(III) methyl hydride complex and with the greater thermal stability of the Ir complex relative to the Rh complex. Reductive elimination of methane from the related oxidized complexes [CpM(PH(3))(CH(3))(H)](+) (M = Rh, Ir) proceeds entirely on the spin doublet PES, because the 15-electron [CpM(PH(3))](+) products have a doublet ground state. This process is thermodynamically favored by about 25 kcal mol(-1) relative to the corresponding neutral system. It is essentially barrierless for the Rh system and has a relatively small barrier (ca. 7.5 kcal mol(-1)) for the Ir system. In both cases, the reaction involves a sigma-CH(4) intermediate. Reductive elimination of ethane from [CpM(PH(3))(CH(3))(2)](+) (M = Rh, Ir) shows a similar thermodynamic profile, but is kinetically quite different from methane elimination from [CpM(PH(3))(CH(3))(H)](+): the reductive elimination barrier is much greater and does not involve a sigma-complex intermediate. The large difference in the calculated activation barriers (ca. 12.0 and ca. 30.5 kcal mol(-1) for the Rh and Ir systems, respectively) agrees with the experimental observation, for related systems, of oxidatively induced ethane elimination when M = Rh, whereas the related Ir systems prefer to decompose by alternative pathways.

Linking point scale process non-linearity, catchment organization and linear system dynamics in a thermodynamic state space

NASA Astrophysics Data System (ADS)

Zehe, Erwin; Loritz, Ralf; Ehret, Uwe; Westhoff, Martijn; Kleidon, Axel; Savenije, Hubert

2017-04-01

It is flabbergasting to note that catchment systems often behave almost linearly, despite of the strong non-linearity of point scale soil water characteristics. In the present study we provide evidence that a thermodynamic treatment of environmental system dynamics is the key to understand how particularly a stronger spatial organization of catchments leads to a more linear rainfall runoff behavior. Our starting point is that water fluxes in a catchment are associated with fluxes of kinetic and potential energy while changes in subsurface water stocks go along with changes in potential energy and chemical energy of subsurface water. Steady state/local equilibrium of the entire system can be defined as a state of minimum free energy, reflecting an equilibrium subsurface water storage, which is determined catchment topography, soil water characteristics and water levels in the stream. Dynamics of the entire system, i.e. deviations from equilibrium storage, are 'pseudo' oscillations in a thermodynamic state space. Either to an excess potential energy in case of wetting while subsequent relaxation back to equilibrium requires drainage/water export. Or to an excess in capillary binding energy in case of driving, while relaxation back to equilibrium requires recharge of the subsurface water stock. While system dynamics is highly non-linear on the 'too dry branch' it is essentially linear on the 'too wet branch' in case of potential energy excess. A steepened topography, which reflects a stronger spatial organization, reduces the equilibrium storage of the catchment system to smaller values, thereby it increases the range of states where the systems behaves linearly due to an excess in potential energy. Contrarily to this a shift to finer textured soils increases the equilibrium storage, which implies that the range of states where the systems behaves linearly is reduced. In this context it is important to note that an increased internal organization of the system due to an elevated density of the preferential flow paths, imply a less non-linear system behavior. This is because they avoid persistence of very dry states system states by facilitating recharge of the soil moisture stock. Based on the proposed approach we compare dynamics of four distinctly different catchments in their respective state space and demonstrate the feasibility of the approach to explain differences and similarities in their rainfall runoff regimes.

Measurements of copper ground-state and metastable level population densities in a copper-chloride laser

NASA Technical Reports Server (NTRS)

Nerheim, N. M.

1977-01-01

The population densities of both the ground and the 2D(5/2) metastable states of copper atoms in a double-pulsed copper-chloride laser are correlated with laser energy as a function of time after the dissociation current pulse. Time-resolved density variations of the ground and excited copper atoms were derived from measurements of optical absorption at 324.7 and 510.6 nm, respectively, over a wide range of operating conditions in laser tubes with diameters of 4 to 40 mm. The minimum delay between the two current pulses at which lasing was observed is shown to be a function of the initial density and subsequent decay of the metastable state. Similarly, the maximum delay is shown to be a function of the initial density and decay of the ground state.

Observation of Anomalous Potential Electric Energy in Distilled Water Under Solar Heating

NASA Astrophysics Data System (ADS)

Smarandache, Florentin; Christianto, V.

2011-04-01

In this paper, we describe a very simple experiment with distilled water which could exhibit anomalous potential electrical energy with very minimum preparation energy. While this observed excess energy here is less impressive than J-P. Beberian's and M. Porringa's, and the material used is also far less exotic than common LENR-CANR experiments, from the viewpoint of minimum preparation requirement --and therefore less barrier for rapid implementation--, it seems that further experiments could be recommended in order to verify and also to explore various implications of this new proposition.

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment.

PubMed

Saltiel, J; Dmitrenko, O; Pillai, Z S; Klima, R; Wang, S; Wharton, T; Huang, Z-N; van de Burgt, L J; Arranz, J

2008-05-01

Relative energies of the ground state isomers of 1,4-diphenyl-1,3-butadiene (DPB) are determined from the temperature dependence of equilibrium isomer compositions obtained with the use of diphenyl diselenide as catalyst. Temperature and concentration effects on photostationary states and isomerization quantum yields with biacetyl or fluorenone as triplet sensitizers with or without the presence of O(2), lead to significant modification of the proposed DPB triplet potential energy surface. Quantum yields for ct-DPB formation from tt-DPB increase with [tt-DPB] revealing a quantum chain process in the tt --> ct direction, as had been observed for the ct --> tt direction, and suggesting an energy minimum at the (3)ct* geometry. They confirm the presence of planar and twisted isomeric triplets in equilibrium (K), with energy transfer from planar or quasi-planar geometries (quantum chain events from tt and ct triplets) and unimolecular decay (k(d)) from twisted geometries. Starting from cc-DPB, varphi(cc-->tt) increases with increasing [cc-DPB] whereas varphi(cc-->ct) is relatively insensitive to concentration changes. The concentration and temperature dependencies of the decay rate constants of DPB triplets in cyclohexane are consistent with the mechanism deduced from the photoisomerization quantum yields. The experimental DeltaH between (3)tt-DPB* and (3)tp-DPB*, 2.7 kcal mol(-1), is compared with the calculated energy difference [DFT with B3LYP/6-31+G(d,p) basis set]. Use of the calculated DeltaS = 4.04 eu between the two triplets gives k(d) = (2.4-6.4) x 10(7) s(-1), close to 1.70 x 10(7) s(-1), the value for twisted stilbene triplet decay. Experimental and calculated relative energies of DPB isomers on the ground and triplet state surfaces agree and theory is relied upon to deduce structural characteristics of the equilibrated conformers in the DPB triplet state.

Solid liquid interfacial free energies of benzene

NASA Astrophysics Data System (ADS)

Azreg-Aı¨nou, M.

2007-02-01

In this work we determine for the range of melting temperatures 284.6⩽T⩽306.7 K, corresponding to equilibrium pressures 20.6⩽P⩽102.9 MPa, the benzene solid-liquid interfacial free energy by a cognitive approach including theoretical and experimental physics, mathematics, computer algebra (MATLAB), and some results from molecular dynamics computer simulations. From a theoretical and mathematical points of view, we deal with the elaboration of an analytical expression for the internal energy derived from a unified solid-liquid-vapor equation of state and with the elaboration of an existing statistical model for the entropy drop of the melt near the solid-liquid interface. From an experimental point of view, we will use our results obtained in collaboration with colleagues concerning the supercooled liquid benzene. Of particular interest for this work is the existing center-of-mass radial distribution function of benzene at 298 K obtained by computer simulation. Crystal-orientation-independent and minimum interfacial free energies are calculated and shown to increase slightly with the above temperatures. Both crystal-orientation-independent and minimum free energies agree with existing calculations and with rare existing experimental data. Taking into account the fact that the extent of supercooling is generally admitted as a constant, we determine the limits of supercooling by which we explore the behavior of the critical nucleus radius which is shown to decrease in terms of the above temperatures. The radius of the, and the number of molecules per, critical nucleus are shown to assume the average values of 20.2 A˚ and 175 with standard deviations of 0.16 Å and 4.5, respectively.

The localized effect of the Bi level on the valence band in the dilute bismuth GaBixAs1-x alloy

NASA Astrophysics Data System (ADS)

Zhao, Chuan-Zhen; Zhu, Min-Min; Wang, Jun; Wang, Sha-Sha; Lu, Ke-Qing

2018-05-01

The research on the temperature dependence of the band gap energy of the dilute bismuth GaBixAs1-x alloy has been done. It is found that its temperature insensitiveness is due to the enhanced localized character of the valence band state and the small decrease of the temperature coefficient for the conduction band minimum (CBM). The enhanced localized character of the valence band state is the main factor. In order to describe the localized effect of the Bi levels on the valence band, the localized energy is introduced into the Varshni's equation. It is found that the effect of the localized Bi level on the valence band becomes strong with increasing Bi content. In addition, it is found that the pressure dependence of the band gap energy of GaBixAs1-x does not seem to be influenced by the localized Bi levels. It is due to two factors. One is that the pressure dependence of the band gap energy is mainly determined by the D CBM of GaBixAs1-x. The D CBM of GaBixAs1-x is not influenced by the localized Bi levels. The other is that the small variation of the pressure coefficient for the D valence band maximum (VBM) state of GaBixAs1-x can be cancelled by the variation of the pressure coefficient for the D CBM state of GaBixAs1-x.

Local-spin-density calculations for iron: Effect of spin interpolation on ground-state properties

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

MacLaren, J.M.; Clougherty, D.P.; Albers, R.C.

1990-08-15

Scalar-relativistic self-consistent linear muffin-tin orbital (LMTO) calculations for bcc and fcc Fe have been performed with several different local approximations to the exchange and correlation energy density and potential. Overall, in contrast to the conclusions of previous studies, we find that the local-spin-density approximation to exchange and correlation can provide an adequate description of bulk Fe {ital provided} that a proper parametrization of the correlation energy density and potential of the homogeneous electron gas over both spin and density is used. Lattice constants, found from the position of the minimum of the total energy as a function of Wigner-Seitz radius,more » agree to within 1% (for {ital s},{ital p},{ital d} LMTO's only) and within 1--2% (for {ital s},{ital p},{ital d},{ital f} LMTO's) of the experimental lattice constants for all forms used for the local correlation. The best agreement, however, was obtained using a local correlation potential derived from the Vosko-Wilk-Nusair form for the spin dependence of the correlation energy density. The calculation performed with this correlation potential was also the only calculation to correctly predict a bcc ferromagnetic ground state.« less

Molecular-Scale Description of SPAN80 Desorption from a Squalane-Water Interface.

PubMed

Tan, L; Pratt, L R; Chaudhari, M I

2018-04-05

Extensive all-atom molecular dynamics calculations on the water-squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at T = 300 K, are analyzed for the surface tension equation of state, desorption free-energy profiles as they depend on loading, and to evaluate escape times for adsorbed SPAN80 into the bulk phases. These results suggest that loading only weakly affects accommodation of a SPAN80 molecule by this squalane-water interface. Specifically, the surface tension equation of state is simple through the range of high tension to high loading studied, and the desorption free-energy profiles are weakly dependent on loading here. The perpendicular motion of the centroid of the SPAN80 headgroup ring is well-described by a diffusional model near the minimum of the desorption free-energy profile. Lateral diffusional motion is weakly dependent on loading. Escape times evaluated on the basis of a diffusional model and the desorption free energies are 7 × 10 -2 s (into the squalane) and 3 × 10 2 h (into the water). The latter value is consistent with desorption times of related lab-scale experimental work.

Free energy analysis of cell spreading.

PubMed

McEvoy, Eóin; Deshpande, Vikram S; McGarry, Patrick

2017-10-01

In this study we present a steady-state adaptation of the thermodynamically motivated stress fiber (SF) model of Vigliotti et al. (2015). We implement this steady-state formulation in a non-local finite element setting where we also consider global conservation of the total number of cytoskeletal proteins within the cell, global conservation of the number of binding integrins on the cell membrane, and adhesion limiting ligand density on the substrate surface. We present a number of simulations of cell spreading in which we consider a limited subset of the possible deformed spread-states assumed by the cell in order to examine the hypothesis that free energy minimization drives the process of cell spreading. Simulations suggest that cell spreading can be viewed as a competition between (i) decreasing cytoskeletal free energy due to strain induced assembly of cytoskeletal proteins into contractile SFs, and (ii) increasing elastic free energy due to stretching of the mechanically passive components of the cell. The computed minimum free energy spread area is shown to be lower for a cell on a compliant substrate than on a rigid substrate. Furthermore, a low substrate ligand density is found to limit cell spreading. The predicted dependence of cell spread area on substrate stiffness and ligand density is in agreement with the experiments of Engler et al. (2003). We also simulate the experiments of Théry et al. (2006), whereby initially circular cells deform and adhere to "V-shaped" and "Y-shaped" ligand patches. Analysis of a number of different spread states reveals that deformed configurations with the lowest free energy exhibit a SF distribution that corresponds to experimental observations, i.e. a high concentration of highly aligned SFs occurs along free edges, with lower SF concentrations in the interior of the cell. In summary, the results of this study suggest that cell spreading is driven by free energy minimization based on a competition between decreasing cytoskeletal free energy and increasing passive elastic free energy. Copyright © 2017 Elsevier Ltd. All rights reserved.

Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride

NASA Astrophysics Data System (ADS)

Valero, Rosendo; Truhlar, Donald G.

2006-11-01

Bromoacetyl chloride photodissociation has been interpreted as a paradigmatic example of a process in which nonadiabatic effects play a major role. In molecular beam experiments by Butler and co-workers [J. Chem. Phys. 95, 3848 (1991); J. Chem. Phys. 97, 355 (1992)], BrCH2C(O )Cl was prepared in its ground electronic state (S0) and excited with a laser at 248nm to its first excited singlet state (S1). The two main ensuing photoreactions are the ruptures of the C-Cl bond and of the C-Br bond. A nonadiabatic model was proposed in which the C-Br scission is strongly suppressed due to nonadiabatic recrossing at the barrier formed by the avoided crossing between the S1 and S2 states. Recent reduced-dimensional dynamical studies lend support to this model. However, another interpretation that has been given for the experimental results is that the reduced probability of C-Br scission is a consequence of incomplete intramolecular energy redistribution. To provide further insight into this problem, we have studied the energetically lowest six singlet electronic states of bromoacetyl chloride by using an ab initio multiconfigurational perturbative electronic structure method. Stationary points (minima and saddle points) and minimum energy paths have been characterized on the S0 and S1 potential energy surfaces. The fourfold way diabatization method has been applied to transform five adiabatic excited electronic states to a diabatic representation. The diabatic potential energy matrix of the first five excited singlet states has been constructed along several cuts of the potential energy hypersurfaces. The thermochemistry of the photodissociation reactions and a comparison with experimental translational energy distributions strongly suggest that nonadiabatic effects dominate the C-Br scission, but that the reaction proceeds along the energetically allowed diabatic pathway to excited-state products instead of being nonadiabatically suppressed. This conclusion is also supported by the low values of the diabatic couplings on the C-Br scission reaction path. The methodology established in the present study will be used for the construction of global potential energy surfaces suitable for multidimensional dynamics simulations to test these preliminary interpretations.

Performance evaluation of the inverse dynamics method for optimal spacecraft reorientation

NASA Astrophysics Data System (ADS)

Ventura, Jacopo; Romano, Marcello; Walter, Ulrich

2015-05-01

This paper investigates the application of the inverse dynamics in the virtual domain method to Euler angles, quaternions, and modified Rodrigues parameters for rapid optimal attitude trajectory generation for spacecraft reorientation maneuvers. The impact of the virtual domain and attitude representation is numerically investigated for both minimum time and minimum energy problems. Owing to the nature of the inverse dynamics method, it yields sub-optimal solutions for minimum time problems. Furthermore, the virtual domain improves the optimality of the solution, but at the cost of more computational time. The attitude representation also affects solution quality and computational speed. For minimum energy problems, the optimal solution can be obtained without the virtual domain with any considered attitude representation.

Reducing tobacco use and access through strengthened minimum price laws.

PubMed

McLaughlin, Ian; Pearson, Anne; Laird-Metke, Elisa; Ribisl, Kurt

2014-10-01

Higher prices reduce consumption and initiation of tobacco products. A minimum price law that establishes a high statutory minimum price and prohibits the industry's discounting tactics for tobacco products is a promising pricing strategy as an alternative to excise tax increases. Although some states have adopted minimum price laws on the basis of statutorily defined price "markups" over the invoice price, existing state laws have been largely ineffective at increasing the retail price. We analyzed 3 new variations of minimum price laws that hold great potential for raising tobacco prices and reducing consumption: (1) a flat rate minimum price law similar to a recent enactment in New York City, (2) an enhanced markup law, and (3) a law that incorporates both elements.

Contribution of thermal energy to initial ion production in matrix-assisted laser desorption/ionization observed with 2,4,6-trihydroxyacetophenone.

PubMed

Lai, Yin-Hung; Chen, Bo-Gaun; Lee, Yuan Tseh; Wang, Yi-Sheng; Lin, Sheng Hsien

2014-08-15

Although several reaction models have been proposed in the literature to explain matrix-assisted laser desorption/ionization (MALDI), further study is still necessary to explore the important ionization pathways that occur under the high-temperature environment of MALDI. 2,4,6-Trihydroxyacetophenone (THAP) is an ideal compound for evaluating the contribution of thermal energy to an initial reaction with minimum side reactions. Desorbed neutral THAP and ions were measured using a crossed-molecular beam machine and commercial MALDI-TOF instrument, respectively. A quantitative model incorporating an Arrhenius-type desorption rate derived from transition state theory was proposed. Reaction enthalpy was calculated using GAUSSIAN 03 software with dielectric effect. Additional evidence of thermal-induced proton disproportionation was given by the indirect ionization of THAP embedded in excess fullerene molecules excited by a 450 nm laser. The quantitative model predicted that proton disproportionation of THAP would be achieved by thermal energy converted from a commonly used single UV laser photon. The dielectric effect reduced the reaction Gibbs free energy considerably even when the dielectric constant was reduced under high-temperature MALDI conditions. With minimum fitting parameters, observations of pure THAP and THAP mixed with fullerene both agreed with predictions. Proton disproportionation of solid THAP was energetically favorable with a single UV laser photon. The quantitative model revealed an important initial ionization pathway induced by the abrupt heating of matrix crystals. In the matrix crystals, the dielectric effect reduced reaction Gibbs free energy under typical MALDI conditions. The result suggested that thermal energy plays an important role in the initial ionization reaction of THAP. Copyright © 2014 John Wiley & Sons, Ltd.

Setting a national minimum standard for health benefits: how do state benefit mandates compare with benefits in large-group plans?

PubMed

Frey, Allison; Mika, Stephanie; Nuzum, Rachel; Schoen, Cathy

2009-06-01

Many proposed health insurance reforms would establish a federal minimum benefit standard--a baseline set of benefits to ensure that people have adequate coverage and financial protection when they purchase insurance. Currently, benefit mandates are set at the state level; these vary greatly across states and generally target specific areas rather than set an overall standard for what qualifies as health insurance. This issue brief considers what a broad federal minimum standard might look like by comparing existing state benefit mandates with the services and providers covered under the Federal Employees Health Benefits Program (FEHBP) Blue Cross and Blue Shield standard benefit package, an example of minimum creditable coverage that reflects current standard practice among employer-sponsored health plans. With few exceptions, benefits in the FEHBP standard option either meet or exceed those that state mandates require-indicating that a broad-based national benefit standard would include most existing state benefit mandates.

Decentralized State Estimation and Remedial Control Action for Minimum Wind Curtailment Using Distributed Computing Platform

DOE PAGES

Liu, Ren; Srivastava, Anurag K.; Bakken, David E.; ...

2017-08-17

Intermittency of wind energy poses a great challenge for power system operation and control. Wind curtailment might be necessary at the certain operating condition to keep the line flow within the limit. Remedial Action Scheme (RAS) offers quick control action mechanism to keep reliability and security of the power system operation with high wind energy integration. In this paper, a new RAS is developed to maximize the wind energy integration without compromising the security and reliability of the power system based on specific utility requirements. A new Distributed Linear State Estimation (DLSE) is also developed to provide the fast andmore » accurate input data for the proposed RAS. A distributed computational architecture is designed to guarantee the robustness of the cyber system to support RAS and DLSE implementation. The proposed RAS and DLSE is validated using the modified IEEE-118 Bus system. Simulation results demonstrate the satisfactory performance of the DLSE and the effectiveness of RAS. Real-time cyber-physical testbed has been utilized to validate the cyber-resiliency of the developed RAS against computational node failure.« less

A new ab initio potential energy surface of LiClH (1A') system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction

NASA Astrophysics Data System (ADS)

Tan, Rui Shan; Zhai, Huan Chen; Yan, Wei; Gao, Feng; Lin, Shi Ying

2017-04-01

A new ab initio potential energy surface (PES) for the ground state of Li + HCl reactive system has been constructed by three-dimensional cubic spline interpolation of 36 654 ab initio points computed at the MRCI+Q/aug-cc-pV5Z level of theory. The title reaction is found to be exothermic by 5.63 kcal/mol (9 kcal/mol with zero point energy corrections), which is very close to the experimental data. The barrier height, which is 2.99 kcal/mol (0.93 kcal/mol for the vibrationally adiabatic barrier height), and the depth of van der Waals minimum located near the entrance channel are also in excellent agreement with the experimental findings. This study also identified two more van der Waals minima. The integral cross sections, rate constants, and their dependence on initial rotational states are calculated using an exact quantum wave packet method on the new PES. They are also in excellent agreement with the experimental measurements.

An ab initio study of the C3(+) cation using multireference methods

NASA Technical Reports Server (NTRS)

Taylor, Peter R.; Martin, J. M. L.; Francois, J. P.; Gijbels, R.

1991-01-01

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Wetting transitions on patterned surfaces with diffuse interaction potentials embedded in a Young-Laplace formulation

NASA Astrophysics Data System (ADS)

Pashos, G.; Kokkoris, G.; Papathanasiou, A. G.; Boudouvis, A. G.

2016-01-01

The Minimum Energy Paths (MEPs) of wetting transitions on pillared surfaces are computed with the Young-Laplace equation, augmented with a pressure term that accounts for liquid-solid interactions. The interactions are smoothed over a short range from the solid phase, therefore facilitating the numerical solution of problems concerning wetting on complex surface patterns. The patterns may include abrupt geometric features, e.g., arrays of rectangular pillars, where the application of the unmodified Young-Laplace is not practical. The MEPs are obtained by coupling the augmented Young-Laplace with the modified string method from which the energy barriers of wetting transitions are eventually extracted. We demonstrate the method on a wetting transition that is associated with the breakdown of superhydrophobic behavior, i.e., the transition from the Cassie-Baxter state to the Wenzel state, taking place on a superhydrophobic pillared surface. The computed energy barriers quantify the resistance of the system to these transitions and therefore, they can be used to evaluate superhydrophobic performance or provide guidelines for optimal pattern design.

Decentralized State Estimation and Remedial Control Action for Minimum Wind Curtailment Using Distributed Computing Platform

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

Liu, Ren; Srivastava, Anurag K.; Bakken, David E.

Intermittency of wind energy poses a great challenge for power system operation and control. Wind curtailment might be necessary at the certain operating condition to keep the line flow within the limit. Remedial Action Scheme (RAS) offers quick control action mechanism to keep reliability and security of the power system operation with high wind energy integration. In this paper, a new RAS is developed to maximize the wind energy integration without compromising the security and reliability of the power system based on specific utility requirements. A new Distributed Linear State Estimation (DLSE) is also developed to provide the fast andmore » accurate input data for the proposed RAS. A distributed computational architecture is designed to guarantee the robustness of the cyber system to support RAS and DLSE implementation. The proposed RAS and DLSE is validated using the modified IEEE-118 Bus system. Simulation results demonstrate the satisfactory performance of the DLSE and the effectiveness of RAS. Real-time cyber-physical testbed has been utilized to validate the cyber-resiliency of the developed RAS against computational node failure.« less

First-principles study of the effect of functional groups on polyaniline backbone

PubMed Central

Chen, X. P.; Jiang, J. K.; Liang, Q. H.; Yang, N.; Ye, H. Y.; Cai, M.; Shen, L.; Yang, D. G.; Ren, T. L.

2015-01-01

We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity. PMID:26584671

Thermodynamic properties by Equation of state of liquid sodium under pressure

NASA Astrophysics Data System (ADS)

Li, Huaming; Sun, Yongli; Zhang, Xiaoxiao; Li, Mo

Isothermal bulk modulus, molar volume and speed of sound of molten sodium are calculated through an equation of state of a power law form within good precision as compared with the experimental data. The calculated internal energy data show the minimum along the isothermal lines as the previous result but with slightly larger values. The calculated values of isobaric heat capacity show the unexpected minimum in the isothermal compression. The temperature and pressure derivative of various thermodynamic quantities in liquid Sodium are derived. It is discussed about the contribution from entropy to the temperature and pressure derivative of isothermal bulk modulus. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid Sodium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. By comparison with the results from experimental measurements and quasi-thermodynamic theory, the calculated values are found to be very close at melting point at ambient condition. Furthermore, several other thermodynamic quantities are also presented. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 11204200.

Changes in the structure of nuclei between the magic neutron numbers 50 and 82 as indicated by a rotating-cluster analysis of the energy values of the first 2+ excited states of isotopes of cadmium, tin, and tellurium

PubMed Central

Pauling, Linus

1981-01-01

Values of R, the radius of rotation of the rotating cluster, are calculated from the observed values of the energy of the lowest 2+ states of the even isotopes of 48Cd, 50Sn, and 52Te with the assumption that the cluster is α, p2, and α, respectively. R shows a maximum at ≈N = 58, a minimum at ≈N = 62, and a second maximum at ≈N = 70. The increase to the first maximum is interpreted as resulting from the overcrowding of spherons (alphas and tritons) in the mantle (outer layer) of the nuclei, causing the cluster to change from rotating in the mantle to skimming over its surface; the decrease to the minimum results from the addition of three dineutrons to the core, expanding the mantle and permitting the rotating cluster to begin to drop back into it; and the increase to the second maximum results from the overcrowding of the larger mantle surrounding the core containing the semi-magic number 14 of neutrons rather than the magic number 8 for N = 50. The decrease after the second maximum results from the further increase in the number of core neutrons to 20, corresponding to the magic number 82. Some additional evidence for the change to an intermediate structure between N = 50 and N = 82 is also discussed. PMID:16593084

Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation

NASA Astrophysics Data System (ADS)

Sanz, Eduardo

2009-03-01

We study the kinetics of the liquid-to-crystal transformation and of gel formation in colloidal suspensions of oppositely charged particles. We analyse, by means of both computer simulations and experiments, the evolution of a fluid quenched to a state point of the phase diagram where the most stable state is either a homogeneous crystalline solid or a solid phase in contact with a dilute gas. On the one hand, at high temperatures and high packing fractions, close to an ordered-solid/disordered-solid coexistence line, we find that the fluid-to-crystal pathway does not follow the minimum free energy route. On the other hand, a quench to a state point far from the ordered-crystal/disordered-crystal coexistence border is followed by a fluid-to-solid transition through the minimum free energy pathway. At low temperatures and packing fractions we observe that the system undergoes a gas-liquid spinodal decomposition that, at some point, arrests giving rise to a gel-like structure. Both our simulations and experiments suggest that increasing the interaction range favors crystallization over vitrification in gel-like structures. [4pt] In collaboration with Chantal Valeriani, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands and SUPA, School of Physics, University of Edinburgh, JCMB King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK; Teun Vissers, Andrea Fortini, Mirjam E. Leunissen, and Alfons van Blaaderen, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University; Daan Frenke, FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands and Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, UK; and Marjolein Dijkstra, Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University.

Far-infrared vibration--rotation-tunneling spectroscopy of Ar--NH sub 3 : Intermolecular vibrations and effective angular potential energy surface

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

Schmuttenmaer, C.A.; Cohen, R.C.; Loeser, J.G.

Two new intermolecular vibration--rotation-tunneling (VRT) bands of Ar--NH{sub 3} have been measured using tunable far infrared laser spectroscopy. We have unambiguously assigned these and a previously measured FIR band (Gwo {ital et} {ital al}., Mol. Phys. {bold 71}, 453 (1990)) as {Pi}(1{sub 0}, {ital n}=0){l arrow}{Sigma}(0{sub 0}, {ital n}=0), {Sigma}(1{sub 0}, {ital n}=0){l arrow}{Sigma}(0{sub 0}, {ital n}=0), and {Sigma}(0{sub 0}, {ital n}=1){l arrow}{Sigma}(0{sub 0}, {ital n}=0). The three upper states of these are found to be strongly mixed by anisotropy and Coriolis effects. A simultaneous least squares fit of all transitions has yielded vibrational frequencies, rotational and centrifugal distortion constants,more » and a Coriolis parameter as well as quadrupole hyperfine coupling constants for the upper states. An effective angular potential energy surface for Ar--NH{sub 3} in its lowest stretching state has been determined from these data, after explicitly accounting for the effects of bend stretch interactions. Features of the surface include a global minimum at the near T-shaped configuration ({theta}=90{degree}), a 30 cm{sup {minus}1} to 60 cm{sup {minus}1} barrier to rotation at {theta}=180{degree} (or 0{degree}), and a very low barrier or possibly a secondary minimum at {theta}=0{degree} (or 180{degree}). Both attractive and repulsive interactions are shown to contribute significantly to the anisotropic forces in the complex. Comparison with {ital ab} {ital initio} calculations are presented.« less

The Age 21 Minimum Legal Drinking Age Law. Prevention Update

ERIC Educational Resources Information Center

Higher Education Center for Alcohol, Drug Abuse, and Violence Prevention, 2011

2011-01-01

Currently, all 50 states limit alcohol purchases to people aged 21 and over. But that hasn't always been the case. In fact, it was July 17, 1984, when President Ronald Reagan signed the national 21 minimum legal drinking age (MLDA) legislation into law. At that time, only 23 states had minimum alcohol purchasing ages of 21 years old. The…

Annual Estimated Minimum School Program of Utah School Districts, 1984-85.

ERIC Educational Resources Information Center

Utah State Office of Education, Salt Lake City. School Finance and Business Section.

This bulletin presents both the statistical and financial data of the Estimated Annual State-Supported Minimum School Program for the 40 school districts of the State of Utah for the 1984-85 school year. It is published for the benefit of those interested in research into the minimum school programs of the various Utah school districts. A brief…

Scaling-up the minimum requirements analysis for big wilderness issues

Treesearch

David N. Cole

2007-01-01

The concept of applying a "minimum requirements" analysis to decisions about administrative actions in wilderness in the United States has been around for a long time. It comes from Section 4(c) of the Wilderness Act of 1964, which states that "except as necessary to meet minimum requirements for the administration of the area for the purposes of this...

Associations Between Minimum Wage Policy and Access to Health Care: Evidence From the Behavioral Risk Factor Surveillance System, 1996–2007

PubMed Central

Zimmerman, Frederick J.; Ralston, James D.; Martin, Diane P.

2011-01-01

Objectives. We examined whether minimum wage policy is associated with access to medical care among low-skilled workers in the United States. Methods. We used multilevel logistic regression to analyze a data set consisting of individual-level indicators of uninsurance and unmet medical need from the Behavioral Risk Factor Surveillance System and state-level ecological controls from the US Census, Bureau of Labor Statistics, and several other sources in all 50 states and the District of Columbia between 1996 and 2007. Results. Higher state-level minimum wage rates were associated with significantly reduced odds of reporting unmet medical need after control for the ecological covariates, substate region fixed effects, and individual demographic and health characteristics (odds ratio = 0.853; 95% confidence interval = 0.750, 0.971). Minimum wage rates were not significantly associated with being uninsured. Conclusions. Higher minimum wages may be associated with a reduced likelihood of experiencing unmet medical need among low-skilled workers, and do not appear to be associated with uninsurance. These findings appear to refute the suggestion that minimum wage laws have detrimental effects on access to health care, as opponents of the policies have suggested. PMID:21164102

Associations between minimum wage policy and access to health care: evidence from the Behavioral Risk Factor Surveillance System, 1996-2007.

PubMed

McCarrier, Kelly P; Zimmerman, Frederick J; Ralston, James D; Martin, Diane P

2011-02-01

We examined whether minimum wage policy is associated with access to medical care among low-skilled workers in the United States. We used multilevel logistic regression to analyze a data set consisting of individual-level indicators of uninsurance and unmet medical need from the Behavioral Risk Factor Surveillance System and state-level ecological controls from the US Census, Bureau of Labor Statistics, and several other sources in all 50 states and the District of Columbia between 1996 and 2007. Higher state-level minimum wage rates were associated with significantly reduced odds of reporting unmet medical need after control for the ecological covariates, substate region fixed effects, and individual demographic and health characteristics (odds ratio = 0.853; 95% confidence interval = 0.750, 0.971). Minimum wage rates were not significantly associated with being uninsured. Higher minimum wages may be associated with a reduced likelihood of experiencing unmet medical need among low-skilled workers, and do not appear to be associated with uninsurance. These findings appear to refute the suggestion that minimum wage laws have detrimental effects on access to health care, as opponents of the policies have suggested.

Rotating Casimir systems: Magnetic-field-enhanced perpetual motion, possible realization in doped nanotubes, and laws of thermodynamics

NASA Astrophysics Data System (ADS)

Chernodub, M. N.

2013-01-01

Recently, we have demonstrated that for a certain class of Casimir-type systems (“devices”) the energy of zero-point vacuum fluctuations reaches its global minimum when the device rotates about a certain axis rather than remains static. This rotational vacuum effect may lead to the emergence of permanently rotating objects provided the negative rotational energy of zero-point fluctuations cancels the positive rotational energy of the device itself. In this paper, we show that for massless electrically charged particles the rotational vacuum effect should be drastically (astronomically) enhanced in the presence of a magnetic field. As an illustration, we show that in a background of experimentally available magnetic fields the zero-point energy of massless excitations in rotating torus-shaped doped carbon nanotubes may indeed overwhelm the classical energy of rotation for certain angular frequencies so that the permanently rotating state is energetically favored. The suggested “zero-point-driven” devices—which have no internally moving parts—correspond to a perpetuum mobile of a new, fourth kind: They do not produce any work despite the fact that their equilibrium (ground) state corresponds to a permanent rotation even in the presence of an external environment. We show that our proposal is consistent with the laws of thermodynamics.

Equilibrium intermediate-state patterns in a type-I superconducting slab in an arbitrarily oriented applied magnetic field

DOE PAGES

Clem, John; Prozorov, Ruslan; Wijngaarden, Rinke J.

2013-09-04

The equilibrium topology of superconducting and normal domains in flat type-I superconductors is investigated. Important improvements with respect to previous work are that (1) the energy of the external magnetic field, as deformed by the presence of superconducting domains, is calculated in the same way for three different topologies and (2) calculations are made for arbitrary orientation of the applied field. A phase diagram is presented for the minimum-energy topology as a function of applied field magnitude and angle. For small (large) applied fields, normal (superconducting) tubes are found, while for intermediate fields, parallel domains have a lower energy. Themore » range of field magnitudes for which the superconducting-tubes structure is favored shrinks when the field is more in-plane oriented.« less

Impact of the reduced vertical separation minimum on the domestic United States

DOT National Transportation Integrated Search

2009-01-31

Aviation regulatory bodies have enacted the reduced vertical separation minimum standard over most of the globe. The reduced vertical separation minimum is a technique that reduces the minimum vertical separation distance between aircraft from 2000 t...

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

PubMed

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

NASA Astrophysics Data System (ADS)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Estimating Renewable Energy Economic Potential in the United States. Methodology and Initial Results

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

Brown, Austin; Beiter, Philipp; Heimiller, Donna

This report describes a geospatial analysis method to estimate the economic potential of several renewable resources available for electricity generation in the United States. Economic potential, one measure of renewable generation potential, may be defined in several ways. For example, one definition might be expected revenues (based on local market prices) minus generation costs, considered over the expected lifetime of the generation asset. Another definition might be generation costs relative to a benchmark (e.g., a natural gas combined cycle plant) using assumptions of fuel prices, capital cost, and plant efficiency. Economic potential in this report is defined as the subsetmore » of the available resource technical potential where the cost required to generate the electricity (which determines the minimum revenue requirements for development of the resource) is below the revenue available in terms of displaced energy and displaced capacity. The assessment is conducted at a high geospatial resolution (more than 150,000 technology-specific sites in the continental United States) to capture the significant variation in local resource, costs, and revenue potential. This metric can be a useful screening factor for understanding the economic viability of renewable generation technologies at a specific location. In contrast to many common estimates of renewable energy potential, economic potential does not consider market dynamics, customer demand, or most policy drivers that may incent renewable energy generation.« less

Heat engine by exorcism of Maxwell Demon using spin angular momentum reservoir

NASA Astrophysics Data System (ADS)

Bedkihal, Salil; Wright, Jackson; Vaccaro, Joan; Gould, Tim

Landauer's erasure principle is a hallmark in thermodynamics and information theory. According to this principle, erasing one bit of information incurs a minimum energy cost. Recently, Vaccaro and Barnett (VB) have explored the role of multiple conserved quantities in memory erasure. They further illustrated that for the energy degenerate spin reservoirs, the cost of erasure can be solely in terms of spin angular momentum and no energy. Motivated by the VB erasure, in this work we propose a novel optical heat engine that operates under a single thermal reservoir and a spin angular momentum reservoir. The novel heat engine exploits ultrafast processes of phonon absorption to convert thermal phonon energy to coherent light. The entropy generated in this process then corresponds to a mixture of spin up and spin down populations of energy degenerate electronic ground states which acts as demon's memory. This information is then erased using a polarised spin reservoir that acts as an entropy sink. The proposed heat engines goes beyond the traditional Carnot engine.

34 CFR 300.152 - Minimum State complaint procedures.

Code of Federal Regulations, 2011 CFR

2011-07-01

... 34 Education 2 2011-07-01 2010-07-01 true Minimum State complaint procedures. 300.152 Section 300.152 Education Regulations of the Offices of the Department of Education (Continued) OFFICE OF SPECIAL EDUCATION AND REHABILITATIVE SERVICES, DEPARTMENT OF EDUCATION ASSISTANCE TO STATES FOR THE EDUCATION OF...

34 CFR 300.152 - Minimum State complaint procedures.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 34 Education 2 2010-07-01 2010-07-01 false Minimum State complaint procedures. 300.152 Section 300.152 Education Regulations of the Offices of the Department of Education (Continued) OFFICE OF SPECIAL EDUCATION AND REHABILITATIVE SERVICES, DEPARTMENT OF EDUCATION ASSISTANCE TO STATES FOR THE EDUCATION OF...

Auger electron and characteristic energy loss spectra for electro-deposited americium-241

NASA Astrophysics Data System (ADS)

Varma, Matesh N.; Baum, John W.

1983-07-01

Auger electron energy spectra for electro-deposited americium-241 on platinum substrate were obtained using a cylindrical mirror analyzer. Characteristic energy loss spectra for this sample were also obtained at primary electron beam energies of 990 and 390 eV. From these measurements PI, PII, and PIII energy levels for americium-241 are determined. Auger electron energies are compared with theoretically calculated values. Minimum detectability under the present condition of sample preparation and equipment was estimated at approximately 1.2×10-8 g/cm2 or 3.9×10-8 Ci/cm2. Minimum detectability for plutonium-239 under similar conditions was estimated at about 7.2×10-10 Ci/cm2.

Simultaneous Wireless Power Transfer and Secure Multicasting in Cooperative Decode-and-Forward Relay Networks.

PubMed

Lee, Jong-Ho; Sohn, Illsoo; Kim, Yong-Hwa

2017-05-16

In this paper, we investigate simultaneous wireless power transfer and secure multicasting via cooperative decode-and-forward (DF) relays in the presence of multiple energy receivers and eavesdroppers. Two scenarios are considered under a total power budget: maximizing the minimum harvested energy among the energy receivers under a multicast secrecy rate constraint; and maximizing the multicast secrecy rate under a minimum harvested energy constraint. For both scenarios, we solve the transmit power allocation and relay beamformer design problems by using semidefinite relaxation and bisection technique. We present numerical results to analyze the energy harvesting and secure multicasting performances in cooperative DF relay networks.

Simultaneous Wireless Power Transfer and Secure Multicasting in Cooperative Decode-and-Forward Relay Networks

PubMed Central

Lee, Jong-Ho; Sohn, Illsoo; Kim, Yong-Hwa

2017-01-01

In this paper, we investigate simultaneous wireless power transfer and secure multicasting via cooperative decode-and-forward (DF) relays in the presence of multiple energy receivers and eavesdroppers. Two scenarios are considered under a total power budget: maximizing the minimum harvested energy among the energy receivers under a multicast secrecy rate constraint; and maximizing the multicast secrecy rate under a minimum harvested energy constraint. For both scenarios, we solve the transmit power allocation and relay beamformer design problems by using semidefinite relaxation and bisection technique. We present numerical results to analyze the energy harvesting and secure multicasting performances in cooperative DF relay networks. PMID:28509841

Basin Hopping Graph: a computational framework to characterize RNA folding landscapes

PubMed Central

Kucharík, Marcel; Hofacker, Ivo L.; Stadler, Peter F.; Qin, Jing

2014-01-01

Motivation: RNA folding is a complicated kinetic process. The minimum free energy structure provides only a static view of the most stable conformational state of the system. It is insufficient to give detailed insights into the dynamic behavior of RNAs. A sufficiently sophisticated analysis of the folding free energy landscape, however, can provide the relevant information. Results: We introduce the Basin Hopping Graph (BHG) as a novel coarse-grained model of folding landscapes. Each vertex of the BHG is a local minimum, which represents the corresponding basin in the landscape. Its edges connect basins when the direct transitions between them are ‘energetically favorable’. Edge weights endcode the corresponding saddle heights and thus measure the difficulties of these favorable transitions. BHGs can be approximated accurately and efficiently for RNA molecules well beyond the length range accessible to enumerative algorithms. Availability and implementation: The algorithms described here are implemented in C++ as standalone programs. Its source code and supplemental material can be freely downloaded from http://www.tbi.univie.ac.at/bhg.html. Contact: qin@bioinf.uni-leipzig.de Supplementary information: Supplementary data are available at Bioinformatics online. PMID:24648041

The structure of the NO(X (2)Pi)-N(2) complex: A joint experimental-theoretical study.

PubMed

Wen, B; Meyer, H; Kłos, J

2010-04-21

We report the first measurement of the spectrum of the NO-N(2) complex in the region of the first vibrational NO overtone transition. The origin band of the complex is blueshifted by 0.30 cm(-1) from the corresponding NO monomer frequency. The observed spectrum consists of three bands assigned to the origin band, the excitation of one quantum of z-axis rotation and one associated hot band. The spacing of the bands and the rotational structure indicate a T-shaped vibrationally averaged structure with the NO molecule forming the top of the T. These findings are confirmed by high level ab initio calculations of the potential energy surfaces in planar symmetry. The deepest minimum is found for a T-shaped geometry on the A(")-surface. As a result the sum potential also has the global minimum for this structure. The different potential surfaces show several additional local minima at slightly higher energies indicating that the complex most likely will perform large amplitude motion even in its ground vibrational state. Nevertheless, as suggested by the measured spectra, the complex must, on average, spend a substantial amount of time near the T-shaped configuration.

Dish Stirling solar receiver program

NASA Technical Reports Server (NTRS)

Haglund, R. A.

1980-01-01

A technology demonstration of a Dish Stirling solar thermal electric system can be accomplished earlier and at a much lower cost than previous planning had indicated by employing technical solutions that allow already existing hardware, with minimum modifications, to be integrated into a total system with a minimum of development. The DSSR operates with a modified United Stirling p-40 engine/alternator and the JPL Test Bed Concentrator as a completely integrated solar thermal electric system having a design output of 25 kWe. The system is augmented by fossil fuel combustion which ensures a continuous electrical output under all environmental conditions. Technical and economic studies by government and industry in the United States and abroad identify the Dish Stirling solar electric system as the most appropriate, efficient and economical method for conversion of solar energy to electricity in applications when the electrical demand is 10 MWe and less.

Impact of Rate Design Alternatives on Residential Solar Customer Bills. Increased Fixed Charges, Minimum Bills and Demand-based Rates

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

Bird, Lori; Davidson, Carolyn; McLaren, Joyce

With rapid growth in energy efficiency and distributed generation, electric utilities are anticipating stagnant or decreasing electricity sales, particularly in the residential sector. Utilities are increasingly considering alternative rates structures that are designed to recover fixed costs from residential solar photovoltaic (PV) customers with low net electricity consumption. Proposed structures have included fixed charge increases, minimum bills, and increasingly, demand rates - for net metered customers and all customers. This study examines the electricity bill implications of various residential rate alternatives for multiple locations within the United States. For the locations analyzed, the results suggest that residential PV customers offset,more » on average, between 60% and 99% of their annual load. However, roughly 65% of a typical customer's electricity demand is non-coincidental with PV generation, so the typical PV customer is generally highly reliant on the grid for pooling services.« less

Feasibility of utilizing small diameter southern pine for biomass in the Virginia Coastal Plain

Treesearch

Nathan C. Hanzelka; M. Chad Bolding; Scott M. Barrett; Jay Sullivan

2016-01-01

New or retrofitted wood-fired energy plants have increased demand for woody biomass in the stateof Virginia. Loblolly pine (Pinus taeda) commonly serves as a feedstock for these energy plants. Pulpwood conventionally requires a minimum diameter of 4 inches diameter at breast height (DBH) for merchantability, whereas a minimum merchantable diameter...

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

PubMed

Chen, Zehua; Zhang, Du; Jin, Ye; Yang, Yang; Su, Neil Qiang; Yang, Weitao

2017-09-21

To describe static correlation, we develop a new approach to density functional theory (DFT), which uses a generalized auxiliary system that is of a different symmetry, such as particle number or spin, from that of the physical system. The total energy of the physical system consists of two parts: the energy of the auxiliary system, which is determined with a chosen density functional approximation (DFA), and the excitation energy from an approximate linear response theory that restores the symmetry to that of the physical system, thus rigorously leading to a multideterminant description of the physical system. The electron density of the physical system is different from that of the auxiliary system and is uniquely determined from the functional derivative of the total energy with respect to the external potential. Our energy functional is thus an implicit functional of the physical system density, but an explicit functional of the auxiliary system density. We show that the total energy minimum and stationary states, describing the ground and excited states of the physical system, can be obtained by a self-consistent optimization with respect to the explicit variable, the generalized Kohn-Sham noninteracting density matrix. We have developed the generalized optimized effective potential method for the self-consistent optimization. Among options of the auxiliary system and the associated linear response theory, reformulated versions of the particle-particle random phase approximation (pp-RPA) and the spin-flip time-dependent density functional theory (SF-TDDFT) are selected for illustration of principle. Numerical results show that our multireference DFT successfully describes static correlation in bond dissociation and double bond rotation.

A canonical stability-elasticity relationship verified for one million face-centred-cubic structures.

PubMed

Maisel, Sascha B; Höfler, Michaela; Müller, Stefan

2012-11-29

Any thermodynamically stable or metastable phase corresponds to a local minimum of a potentially very complicated energy landscape. But however complex the crystal might be, this energy landscape is of parabolic shape near its minima. Roughly speaking, the depth of this energy well with respect to some reference level determines the thermodynamic stability of the system, and the steepness of the parabola near its minimum determines the system's elastic properties. Although changing alloying elements and their concentrations in a given material to enhance certain properties dates back to the Bronze Age, the systematic search for desirable properties in metastable atomic configurations at a fixed stoichiometry is a very recent tool in materials design. Here we demonstrate, using first-principles studies of four binary alloy systems, that the elastic properties of face-centred-cubic intermetallic compounds obey certain rules. We reach two conclusions based on calculations on a huge subset of the face-centred-cubic configuration space. First, the stiffness and the heat of formation are negatively correlated with a nearly constant Spearman correlation for all concentrations. Second, the averaged stiffness of metastable configurations at a fixed concentration decays linearly with their distance to the ground-state line (the phase diagram of an alloy at zero Kelvin). We hope that our methods will help to simplify the quest for new materials with optimal properties from the vast configuration space available.

A hybrid optimization algorithm to explore atomic configurations of TiO 2 nanoparticles

DOE PAGES

Inclan, Eric J.; Geohegan, David B.; Yoon, Mina

2017-10-17

Here in this paper we present a hybrid algorithm comprised of differential evolution, coupled with the Broyden–Fletcher–Goldfarb–Shanno quasi-Newton optimization algorithm, for the purpose of identifying a broad range of (meta)stable Ti nO 2n nanoparticles, as an example system, described by Buckingham interatomic potential. The potential and its gradient are modified to be piece-wise continuous to enable use of these continuous-domain, unconstrained algorithms, thereby improving compatibility. To measure computational effectiveness a regression on known structures is used. This approach defines effectiveness as the ability of an algorithm to produce a set of structures whose energy distribution follows the regression as themore » number of Ti nO 2n increases such that the shape of the distribution is consistent with the algorithm’s stated goals. Our calculation demonstrates that the hybrid algorithm finds global minimum configurations more effectively than the differential evolution algorithms, widely employed in the field of materials science. Specifically, the hybrid algorithm is shown to reproduce the global minimum energy structures reported in the literature up to n = 5, and retains good agreement with the regression up to n = 25. For 25 < n < 100, where literature structures are unavailable, the hybrid effectively obtains structures that are in lower energies per TiO 2 unit as the system size increases.« less

Diffusional encounter of barnase and barstar.

PubMed

Spaar, Alexander; Dammer, Christian; Gabdoulline, Razif R; Wade, Rebecca C; Helms, Volkhard

2006-03-15

We present an analysis of trajectories from Brownian dynamics simulations of diffusional protein-protein encounter for the well-studied system of barnase and barstar. This analysis reveals details about the optimal association pathways, the regions of the encounter complex, possible differences of the pathways for dissociation and association, the coupling of translational and rotation motion, and the effect of mutations on the trajectories. We found that a small free-energy barrier divides the energetically most favorable region into a region of the encounter complex above the barnase binding interface and a region around a second energy minimum near the RNA binding loop. When entering the region of the encounter complex from the region near the RNA binding loop, barstar has to change its orientation to increase the electrostatic attraction between the proteins. By concentrating the analysis on the successful binding trajectories, we found that the region of the second minimum is not essential for the binding of barstar to barnase. Nevertheless, this region may be helpful to steer barstar into the region of the encounter complex. When applying the same analysis to several barnase mutants, we found that single mutations may drastically change the free-energy landscape and may significantly alter the population of the two minima. Therefore, certain protein-protein pairs may require careful adaptation of the positions of encounter and transition states when interpreting mutation effects on kinetic rates of association and/or dissociation.

Current-Sheet Formation and Reconnection at a Magnetic X Line in Particle-in-Cell Simulations

NASA Technical Reports Server (NTRS)

Black, C.; Antiochos, S. K.; Hesse, M.; Karpen, J. T.; Kuznetsova, M. M.; Zenitani, S.

2011-01-01

The integration of kinetic effects into macroscopic numerical models is currently of great interest to the heliophysics community, particularly in the context of magnetic reconnection. Reconnection governs the large-scale energy release and topological rearrangement of magnetic fields in a wide variety of laboratory, heliophysical, and astrophysical systems. We are examining the formation and reconnection of current sheets in a simple, two-dimensional X-line configuration using high-resolution particle-in-cell (PIC) simulations. The initial minimum-energy, potential magnetic field is perturbed by excess thermal pressure introduced into the particle distribution function far from the X line. Subsequently, the relaxation of this added stress leads self-consistently to the development of a current sheet that reconnects for imposed stress of sufficient strength. We compare the time-dependent evolution and final state of our PIC simulations with macroscopic magnetohydrodynamic simulations assuming both uniform and localized electrical resistivities (C. R. DeVore et al., this meeting), as well as with force-free magnetic-field equilibria in which the amount of reconnection across the X line can be constrained to be zero (ideal evolution) or optimal (minimum final magnetic energy). We will discuss implications of our results for understanding magnetic-reconnection onset and cessation at kinetic scales in dynamically formed current sheets, such as those occurring in the solar corona and terrestrial magnetotail.

State Minimum Competencies for High School Graduation. Technical Note.

ERIC Educational Resources Information Center

Lawlor, Joseph

This paper contains descriptions of mandated minimum competency programs in 13 states: Connecticut, Delaware, Georgia, Hawaii, Idaho, Kansas, Missouri, New Jersey, New York, North Carolina, South Carolina, Texas, and Vermont. Each description provides the skills assessed in the state, the assessment instruments used, and the overall purposes of…

State Minimum Competency Testing Programs. Resource Catalog. Final Report.

ERIC Educational Resources Information Center

Mills, Gladys H.

Focusing on state-mandated minimum competency testing programs, this annotated bibliography cites 200 items selected from more than 700. The Resource Catalog is intended for state education policy makers and therefore includes resource and study guides; legislative and board action; conference speeches, reports and proceedings; curriculum guides,…

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

Altabet, Y. Elia; Debenedetti, Pablo G., E-mail: pdebene@princeton.edu; Stillinger, Frank H.

In particle systems with cohesive interactions, the pressure-density relationship of the mechanically stable inherent structures sampled along a liquid isotherm (i.e., the equation of state of an energy landscape) will display a minimum at the Sastry density ρ{sub S}. The tensile limit at ρ{sub S} is due to cavitation that occurs upon energy minimization, and previous characterizations of this behavior suggested that ρ{sub S} is a spinodal-like limit that separates all homogeneous and fractured inherent structures. Here, we revisit the phenomenology of Sastry behavior and find that it is subject to considerable finite-size effects, and the development of the inherentmore » structure equation of state with system size is consistent with the finite-size rounding of an athermal phase transition. What appears to be a continuous spinodal-like point at finite system sizes becomes discontinuous in the thermodynamic limit, indicating behavior akin to a phase transition. We also study cavitation in glassy packings subjected to athermal expansion. Many individual expansion trajectories averaged together produce a smooth equation of state, which we find also exhibits features of finite-size rounding, and the examples studied in this work give rise to a larger limiting tension than for the corresponding landscape equation of state.« less

Multi-decadal Decline of Southeast United States Streamflow

NASA Astrophysics Data System (ADS)

Tootle, G. A.; Lakshmi, V.; Therrell, M.; Huffaker, R.; Elliott, E. A.

2017-12-01

Unprecedented population growth combined with environmental and energy demands have led to water conflict in the Southeastern United States. The states of Florida, Georgia and Alabama have recently engaged in litigation on minimum in-stream flows to maintain ecosystems, fisheries and energy demands while satisfying a growing thirst in metropolitan Atlanta. A study of Southeastern United States (Alabama, Florida, Georgia, Louisiana, Mississippi, North Carolina, South Carolina and Tennessee) streamflow identified a declining pattern of flow over the past 25 years with increased dry periods being observed in the last decade. When evaluating calendar year streamflow for (56) unimpaired streamflow stations, a robust period of streamflow in the 1970's was followed by a consistent decline in streamflow from 1990 to present. In evaluating 20-year, 10-year and 5-year time periods of annual streamflow volume, the past decade reveals historic lows for each of these periods. When evaluating the influence of high frequency (e.g., El Nino-Southern Oscillation - ENSO) and low frequency (e.g., Atlantic Multi-decadal Oscillation - AMO) climatic phenomenon, the shift of the AMO from a cold phase to a warm phase in the 1990's combined with multiple La Nina events may be associated with the streamflow decline.

Charge transfer excitons and image potential states on organic semiconductor surfaces

NASA Astrophysics Data System (ADS)

Yang, Qingxin; Muntwiler, Matthias; Zhu, X.-Y.

2009-09-01

We report two types of excited electronic states on organic semiconductor surfaces: image potential states (IPS) and charge transfer excitons (CTE). In the former, an excited electron is localized in the surface-normal direction by the image potential and delocalized in the surface plane. In the latter, the electron is localized in all directions by both the image potential and the Coulomb potential from a photogenerated hole on an organic molecule. We use crystalline pentacene and tetracene surfaces as model systems, and time- and angle-resolved two-photon photoemission spectroscopy to probe the energetics and dynamics of both the IPS and the CTE states. On either pentacene or tetracene surfaces, we observe delocalized image bands and a series of CT excitons with binding energies <0.5eV below the image-band minimum. The binding energies of these CT excitons agree well with solutions to the atomic-H-like Schrödinger equation based on the image potential and the electron-hole Coulomb potential. We hypothesize that the formation of CT excitons should be general to the surfaces of organic semiconductors where the relatively narrow valance-band width facilitates the localization of the hole and the low dielectric constant ensures strong electron-hole attraction.

Nematic superconductivity in CuxBi2Se3 : Surface Andreev bound states

NASA Astrophysics Data System (ADS)

Hao, Lei; Ting, C. S.

2017-10-01

We study theoretically the topological surface states (TSSs) and the possible surface Andreev bound states (SABSs) of CuxBi2Se3 , which is known to be a topological insulator at x =0 . The superconductivity (SC) pairing of this compound is assumed to have broken spin-rotation symmetry, similar to that of the A-phase of 3He as suggested by recent nuclear-magnetic resonance experiments. For both spheroidal and corrugated cylindrical Fermi surfaces with the hexagonal warping terms, we show that the bulk SC gap is rather anisotropic; the minimum of the gap is negligibly small as compared to the maximum of the gap. This would make the fully gapped pairing effectively nodal. For a clean system, our results indicate the bulk of this compound to be a topological superconductor with the SABSs appearing inside the bulk SC gap. The zero-energy SABSs, which are Majorana fermions, together with the TSSs not gapped by the pairing, produce a zero-energy peak in the surface density of states (SDOS). The SABSs are expected to be stable against short-range nonmagnetic impurities, and the local SDOS is calculated around a nonmagnetic impurity. The relevance of our results to experiments is discussed.

Reducing Tobacco Use and Access Through Strengthened Minimum Price Laws

PubMed Central

Pearson, Anne; Laird-Metke, Elisa; Ribisl, Kurt

2014-01-01

Higher prices reduce consumption and initiation of tobacco products. A minimum price law that establishes a high statutory minimum price and prohibits the industry’s discounting tactics for tobacco products is a promising pricing strategy as an alternative to excise tax increases. Although some states have adopted minimum price laws on the basis of statutorily defined price “markups” over the invoice price, existing state laws have been largely ineffective at increasing the retail price. We analyzed 3 new variations of minimum price laws that hold great potential for raising tobacco prices and reducing consumption: (1) a flat rate minimum price law similar to a recent enactment in New York City, (2) an enhanced markup law, and (3) a law that incorporates both elements. PMID:25121820

Theoretical analysis of the time-resolved binary (e, 2e) binding energy spectra on three-body photodissociation of acetone at 195 nm

NASA Astrophysics Data System (ADS)

Yamazaki, M.; Nakayama, S.; Zhu, C. Y.; Takahashi, M.

2017-11-01

We report on theoretical progress in time-resolved (e, 2e) electron momentum spectroscopy of photodissociation dynamics of the deuterated acetone molecule at 195 nm. We have examined the predicted minimum energy reaction path to investigate whether associated (e, 2e) calculations meet the experimental results. A noticeable difference between the experiment and calculations has been found at around binding energy of 10 eV, suggesting that the observed difference may originate, at least partly, in ever-unconsidered non-minimum energy paths.

Minimum energy efficiency standards for appliances: Old and new economic rationales

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

Houde, Sebastien; Spurlock, C. Anna

In this study, we revisit Hausman and Joskow (1982)'s economic rationales for appliance minimum energy efficiency standards. In addition to the four market failures they argued could justify appliance standards--energy prices below marginal social cost, consumers underestimating energy prices, consumer discount rates above social discount rates, or principal agent problems--we discuss two additional market failures that are relevant and potentially economically important in this context: market power and innovation market failures. We highlight puzzles uncovered by recent empirical results, and suggest directions future research should take to better understand the normative implications of appliance standards.

Minimum energy efficiency standards for appliances: Old and new economic rationales

DOE PAGES

Houde, Sebastien; Spurlock, C. Anna

2016-09-01

In this study, we revisit Hausman and Joskow (1982)'s economic rationales for appliance minimum energy efficiency standards. In addition to the four market failures they argued could justify appliance standards--energy prices below marginal social cost, consumers underestimating energy prices, consumer discount rates above social discount rates, or principal agent problems--we discuss two additional market failures that are relevant and potentially economically important in this context: market power and innovation market failures. We highlight puzzles uncovered by recent empirical results, and suggest directions future research should take to better understand the normative implications of appliance standards.

Strong far-infrared intersubband absorption under normal incidence in heavily n-type doped nonalloy GaSb-AlSb superlattices

NASA Technical Reports Server (NTRS)

Samoska, L. A.; Brar, Berinder; Kroemer, H.

1993-01-01

We report on long-wavelength intersubband absorption under normal incidence in heavily doped binary-binary GaSb-AlSb superlattices. Due to a small energy difference between the ellipsoidal L valleys in GaSb and the low-density-of-states Gamma minimum, electrons spill over from the first Gamma subband into the higher-energy L subband in GaSb wells, where they are allowed to make an intersubband transition under normally incident radiation. A peak fractional absorption per quantum well of 6.8 x 10 exp 3 (absorption coefficient alpha of about 8500/cm) is observed at about 15 microns wavelength for a sheet concentration of 1.6 x 10 exp 12 sq cm/well.

Neural-network-assisted genetic algorithm applied to silicon clusters

NASA Astrophysics Data System (ADS)

Marim, L. R.; Lemes, M. R.; dal Pino, A.

2003-03-01

Recently, a new optimization procedure that combines the power of artificial neural-networks with the versatility of the genetic algorithm (GA) was introduced. This method, called neural-network-assisted genetic algorithm (NAGA), uses a neural network to restrict the search space and it is expected to speed up the solution of global optimization problems if some previous information is available. In this paper, we have tested NAGA to determine the ground-state geometry of Sin (10⩽n⩽15) according to a tight-binding total-energy method. Our results indicate that NAGA was able to find the desired global minimum of the potential energy for all the test cases and it was at least ten times faster than pure genetic algorithm.

Direct imaging of band profile in single layer MoS2 on graphite: quasiparticle energy gap, metallic edge states, and edge band bending.

PubMed

Zhang, Chendong; Johnson, Amber; Hsu, Chang-Lung; Li, Lain-Jong; Shih, Chih-Kang

2014-05-14

Using scanning tunneling microscopy and spectroscopy, we probe the electronic structures of single layer MoS2 on graphite. The apparent quasiparticle energy gap of single layer MoS2 is measured to be 2.15 ± 0.06 eV at 77 K, albeit a higher second conduction band threshold at 0.2 eV above the apparent conduction band minimum is also observed. Combining it with photoluminescence studies, we deduce an exciton binding energy of 0.22 ± 0.1 eV (or 0.42 eV if the second threshold is use), a value that is lower than current theoretical predictions. Consistent with theoretical predictions, we directly observe metallic edge states of single layer MoS2. In the bulk region of MoS2, the Fermi level is located at 1.8 eV above the valence band maximum, possibly due to the formation of a graphite/MoS2 heterojunction. At the edge, however, we observe an upward band bending of 0.6 eV within a short depletion length of about 5 nm, analogous to the phenomena of Fermi level pinning of a 3D semiconductor by metallic surface states.

Higher Accuracy of the Lactate Minimum Test Compared to Established Threshold Concepts to Determine Maximal Lactate Steady State in Running.

PubMed

Wahl, Patrick; Zwingmann, Lukas; Manunzio, Christian; Wolf, Jacob; Bloch, Wilhelm

2018-05-18

This study evaluated the accuracy of the lactate minimum test, in comparison to a graded-exercise test and established threshold concepts (OBLA and mDmax) to determine running speed at maximal lactate steady state. Eighteen subjects performed a lactate minimum test, a graded-exercise test (2.4 m·s -1 start,+0.4 m·s -1 every 5 min) and 2 or more constant-speed tests of 30 min to determine running speed at maximal lactate steady state. The lactate minimum test consisted of an initial lactate priming segment, followed by a short recovery phase. Afterwards, the initial load of the subsequent incremental segment was individually determined and was increased by 0.1 m·s -1 every 120 s. Lactate minimum was determined by the lowest measured value (LM abs ) and by a third-order polynomial (LM pol ). The mean difference to maximal lactate steady state was+0.01±0.14 m·s -1 (LM abs ), 0.04±0.15 m·s -1 (LM pol ), -0.06±0.31 m·s 1 (OBLA) and -0.08±0.21 m·s 1 (mDmax). The intraclass correlation coefficient (ICC) between running velocity at maximal lactate steady state and LM abs was highest (ICC=0.964), followed by LM pol (ICC=0.956), mDmax (ICC=0.916) and OBLA (ICC=0.885). Due to the higher accuracy of the lactate minimum test to determine maximal lactate steady state compared to OBLA and mDmax, we suggest the lactate minimum test as a valid and meaningful concept to estimate running velocity at maximal lactate steady state in a single session for moderately up to well-trained athletes. © Georg Thieme Verlag KG Stuttgart · New York.

“Stringy” coherent states inspired by generalized uncertainty principle

NASA Astrophysics Data System (ADS)

Ghosh, Subir; Roy, Pinaki

2012-05-01

Coherent States with Fractional Revival property, that explicitly satisfy the Generalized Uncertainty Principle (GUP), have been constructed in the context of Generalized Harmonic Oscillator. The existence of such states is essential in motivating the GUP based phenomenological results present in the literature which otherwise would be of purely academic interest. The effective phase space is Non-Canonical (or Non-Commutative in popular terminology). Our results have a smooth commutative limit, equivalent to Heisenberg Uncertainty Principle. The Fractional Revival time analysis yields an independent bound on the GUP parameter. Using this and similar bounds obtained here, we derive the largest possible value of the (GUP induced) minimum length scale. Mandel parameter analysis shows that the statistics is Sub-Poissonian. Correspondence Principle is deformed in an interesting way. Our computational scheme is very simple as it requires only first order corrected energy values and undeformed basis states.

Holmium Doped Solid State Laser Resonantly Pumped and Q-Switched by Novel GaSb-Based Photonic Devices

DTIC Science & Technology

2011-08-31

dominant role of inter valence band absorption [7]. Details of the conduction band structure of the particular 0 20 40 60 80 100 0 10 20 30 CW 30s...here the n-cladding composition resulted into material with three valleys in conduction band to have almost the same energy minimum so no inter...emitting GaSb -based diode lasers was improved by utilization of the waveguide structure with asymmetric claddings. The AlGaAsSb p-cladding contained

Optimal trajectories for hypersonic launch vehicles

NASA Technical Reports Server (NTRS)

Ardema, Mark D.; Bowles, Jeffrey V.; Whittaker, Thomas

1992-01-01

In this paper, we derive a near-optimal guidance law for the ascent trajectory from Earth surface to Earth orbit of a hypersonic, dual-mode propulsion, lifting vehicle. Of interest are both the optimal flight path and the optimal operation of the propulsion system. The guidance law is developed from the energy-state approximation of the equations of motion. The performance objective is a weighted sum of fuel mass and volume, with the weighting factor selected to give minimum gross take-off weight for a specific payload mass and volume.

An algorithm for minimum-cost set-point ordering in a cryogenic wind tunnel

NASA Technical Reports Server (NTRS)

Tripp, J. S.

1981-01-01

An algorithm for minimum cost ordering of set points in a cryogenic wind tunnel is developed. The procedure generates a matrix of dynamic state transition costs, which is evaluated by means of a single-volume lumped model of the cryogenic wind tunnel and the use of some idealized minimum-costs, which is evaluated by means of a single-volume lumped model of the cryogenic wind tunnel and the use of some idealized minimum-cost state-transition control strategies. A branch and bound algorithm is employed to determine the least costly sequence of state transitions from the transition-cost matrix. Some numerical results based on data for the National Transonic Facility are presented which show a strong preference for state transitions that consume to coolant. Results also show that the choice of the terminal set point in an open odering can produce a wide variation in total cost.

Design for minimum energy in interstellar communication

NASA Astrophysics Data System (ADS)

Messerschmitt, David G.

2015-02-01

Microwave digital communication at interstellar distances is the foundation of extraterrestrial civilization (SETI and METI) communication of information-bearing signals. Large distances demand large transmitted power and/or large antennas, while the propagation is transparent over a wide bandwidth. Recognizing a fundamental tradeoff, reduced energy delivered to the receiver at the expense of wide bandwidth (the opposite of terrestrial objectives) is advantageous. Wide bandwidth also results in simpler design and implementation, allowing circumvention of dispersion and scattering arising in the interstellar medium and motion effects and obviating any related processing. The minimum energy delivered to the receiver per bit of information is determined by cosmic microwave background alone. By mapping a single bit onto a carrier burst, the Morse code invented for the telegraph in 1836 comes closer to this minimum energy than approaches used in modern terrestrial radio. Rather than the terrestrial approach of adding phases and amplitudes increases information capacity while minimizing bandwidth, adding multiple time-frequency locations for carrier bursts increases capacity while minimizing energy per information bit. The resulting location code is simple and yet can approach the minimum energy as bandwidth is expanded. It is consistent with easy discovery, since carrier bursts are energetic and straightforward modifications to post-detection pattern recognition can identify burst patterns. Time and frequency coherence constraints leading to simple signal discovery are addressed, and observations of the interstellar medium by transmitter and receiver constrain the burst parameters and limit the search scope.

Assessing Energy Efficiency Opportunities in US Industrial and Commercial Building Motor Systems

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

Rao, Prakash; Sheaffer, Paul; McKane, Aimee

2015-09-01

In 2002, the United States Department of Energy (USDOE) published an energy efficiency assessment of U.S. industrial sector motor systems titled United States Industrial Electric Motor Systems Market Opportunities Assessment. The assessment advanced motor system efficiency by providing a greater understanding of the energy consumption, use characteristics, and energy efficiency improvement potential of industrial sector motor systems in the U.S. Since 2002, regulations such as Minimum Energy Performance Standards, cost reductions for motor system components such as variable frequency drives, system-integrated motor-driven equipment, and awareness programs for motor system energy efficiency have changed the landscape of U.S. motor system energymore » consumption. To capture the new landscape, the USDOE has initiated a three-year Motor System Market Assessment (MSMA), led by Lawrence Berkeley National Laboratory (LBNL). The MSMA will assess the energy consumption, operational and maintenance characteristics, and efficiency improvement opportunity of U.S. industrial sector and commercial building motor systems. As part of the MSMA, a significant effort is currently underway to conduct field assessments of motor systems from a sample of facilities representative of U.S. commercial and industrial motor system energy consumption. The Field Assessment Plan used for these assessments builds on recent LBNL research presented at EEMODS 2011 and EEMODS 2013 using methods for characterizing and determining regional motor system energy efficiency opportunities. This paper provides an update on the development and progress of the MSMA, focusing on the Field Assessment Plan and the framework for assessing the global supply chain for emerging motors and drive technologies.« less

Ab Initio Study of Aluminium Impurity and Interstitial-Substitutional Complexes in Ge Using a Hybrid Functional (HSE)

NASA Astrophysics Data System (ADS)

Igumbor, E.; Mapasha, R. E.; Meyer, W. E.

2017-07-01

The results of an ab initio modelling of aluminium substitutional impurity ({\\hbox {Al}}_Ge), aluminium interstitial in Ge [{\\hbox {I}}_Al for the tetrahedral (T) and hexagonal (H) configurations] and aluminium interstitial-substitutional pairs in Ge ({\\hbox {I}}_Al{\\hbox {Al}}_Ge) are presented. For all calculations, the hybrid functional of Heyd, Scuseria, and Ernzerhof in the framework of density functional theory was used. Defects formation energies, charge state transition levels and minimum energy configurations of the {\\hbox {Al}}_Ge, {\\hbox {I}}_Al and {\\hbox {I}}_Al{\\hbox {Al}}_Ge were obtained for -2, -1, 0, +1 and +2 charge states. The calculated formation energy shows that for the neutral charge state, the {\\hbox {I}}_Al is energetically more favourable in the T than the H configuration. The {\\hbox {I}}_Al{\\hbox {Al}}_Ge forms with formation energies of -2.37 eV and -2.32 eV, when the interstitial atom is at the T and H sites, respectively. The {\\hbox {I}}_Al{\\hbox {Al}}_Ge is energetically more favourable when the interstitial atom is at the T site with a binding energy of 0.8 eV. The {\\hbox {I}}_Al in the T configuration, induced a deep donor (+2/+1) level at EV+0.23 eV and the {\\hbox {Al}}_Ge induced a single acceptor level (0/-1) at EV+0.14 eV in the band gap of Ge. The {\\hbox {I}}_Al{\\hbox {Al}}_Ge induced double-donor levels are at E_V+0.06 and E_V+0.12 eV, when the interstitial atom is at the T and H sites, respectively. The {\\hbox {I}}_Al and {\\hbox {I}}_Al{\\hbox {Al}}_Ge exhibit properties of charge state-controlled metastability.

Exploring the Conformational Transitions of Biomolecular Systems Using a Simple Two-State Anisotropic Network Model

PubMed Central

Jo, Sunhwan; Bahar, Ivet; Roux, Benoît

2014-01-01

Biomolecular conformational transitions are essential to biological functions. Most experimental methods report on the long-lived functional states of biomolecules, but information about the transition pathways between these stable states is generally scarce. Such transitions involve short-lived conformational states that are difficult to detect experimentally. For this reason, computational methods are needed to produce plausible hypothetical transition pathways that can then be probed experimentally. Here we propose a simple and computationally efficient method, called ANMPathway, for constructing a physically reasonable pathway between two endpoints of a conformational transition. We adopt a coarse-grained representation of the protein and construct a two-state potential by combining two elastic network models (ENMs) representative of the experimental structures resolved for the endpoints. The two-state potential has a cusp hypersurface in the configuration space where the energies from both the ENMs are equal. We first search for the minimum energy structure on the cusp hypersurface and then treat it as the transition state. The continuous pathway is subsequently constructed by following the steepest descent energy minimization trajectories starting from the transition state on each side of the cusp hypersurface. Application to several systems of broad biological interest such as adenylate kinase, ATP-driven calcium pump SERCA, leucine transporter and glutamate transporter shows that ANMPathway yields results in good agreement with those from other similar methods and with data obtained from all-atom molecular dynamics simulations, in support of the utility of this simple and efficient approach. Notably the method provides experimentally testable predictions, including the formation of non-native contacts during the transition which we were able to detect in two of the systems we studied. An open-access web server has been created to deliver ANMPathway results. PMID:24699246

Impact of cigarette minimum price laws on the retail price of cigarettes in the USA.

PubMed

Tynan, Michael A; Ribisl, Kurt M; Loomis, Brett R

2013-05-01

Cigarette price increases prevent youth initiation, reduce cigarette consumption and increase the number of smokers who quit. Cigarette minimum price laws (MPLs), which typically require cigarette wholesalers and retailers to charge a minimum percentage mark-up for cigarette sales, have been identified as an intervention that can potentially increase cigarette prices. 24 states and the District of Columbia have cigarette MPLs. Using data extracted from SCANTRACK retail scanner data from the Nielsen company, average cigarette prices were calculated for designated market areas in states with and without MPLs in three retail channels: grocery stores, drug stores and convenience stores. Regression models were estimated using the average cigarette pack price in each designated market area and calendar quarter in 2009 as the outcome variable. The average difference in cigarette pack prices are 46 cents in the grocery channel, 29 cents in the drug channel and 13 cents in the convenience channel, with prices being lower in states with MPLs for all three channels. The findings that MPLs do not raise cigarette prices could be the result of a lack of compliance and enforcement by the state or could be attributed to the minimum state mark-up being lower than the free-market mark-up for cigarettes. Rather than require a minimum mark-up, which can be nullified by promotional incentives and discounts, states and countries could strengthen MPLs by setting a simple 'floor price' that is the true minimum price for all cigarettes or could prohibit discounts to consumers and retailers.

Minimum uncertainty and squeezing in diffusion processes and stochastic quantization

NASA Technical Reports Server (NTRS)

Demartino, S.; Desiena, S.; Illuminati, Fabrizo; Vitiello, Giuseppe

1994-01-01

We show that uncertainty relations, as well as minimum uncertainty coherent and squeezed states, are structural properties for diffusion processes. Through Nelson stochastic quantization we derive the stochastic image of the quantum mechanical coherent and squeezed states.

Excitation of nucleobases from a computational perspective I: reaction paths.

PubMed

Giussani, Angelo; Segarra-Martí, Javier; Roca-Sanjuán, Daniel; Merchán, Manuela

2015-01-01

The main intrinsic photochemical events in nucleobases can be described on theoretical grounds within the realm of non-adiabatic computational photochemistry. From a static standpoint, the photochemical reaction path approach (PRPA), through the computation of the respective minimum energy path (MEP), can be regarded as the most suitable strategy in order to explore the electronically excited isolated nucleobases. Unfortunately, the PRPA does not appear widely in the studies reported in the last decade. The main ultrafast decay observed experimentally for the gas-phase excited nucleobases is related to the computed barrierless MEPs from the bright excited state connecting the initial Franck-Condon region and a conical intersection involving the ground state. At the highest level of theory currently available (CASPT2//CASPT2), the lowest excited (1)(ππ*) hypersurface for cytosine has a shallow minimum along the MEP deactivation pathway. In any case, the internal conversion processes in all the natural nucleobases are attained by means of interstate crossings, a self-protection mechanism that prevents the occurrence of photoinduced damage of nucleobases by ultraviolet radiation. Many alternative and secondary paths have been proposed in the literature, which ultimately provide a rich and constructive interplay between experimentally and theoretically oriented research.

A Minimized Technological Approach towards Human Self Sufficiency off Earth

NASA Technical Reports Server (NTRS)

Curreri, Peter A.

2007-01-01

Since the early 1970's it has been known that it is technically feasible to build large habitats in space where many people could live, more or less, independently off Earth. These large habitats would require decades of Apollo level expenditures to build. The objective of this paper is to begin the study of the minimum technological system that wi11 enable the historic shift from the state where all of humanity is dependent on Earth to the state where an independent human community can exist off Earth. It is suggested that such a system is more on the order of a homestead than a city. A minimum technical system is described that could support one human reproductive unit (family) in free space or on a planetary or lunar surface. The system consists of life support, materials extraction, mobility, and power production. Once the technology is developed for the single unit, many could be deployed. They could reproduce themselves at an exponential rate using space resources and energy. One would imagine cooperation of these units to build any combination of towns, cities and nations in space to extend human life beyond Earth.

Electron Cyclotron Resonance (ECR) Ion Source Development at the Holified Radioactive Ion Beam Facility

NASA Astrophysics Data System (ADS)

Bilheux, Hassina; Liu, Yuan; Alton, Gerald; Cole, John; Williams, Cecil; Reed, Charles

2004-11-01

Performance of ECR ion sources can be significantly enhanced by increasing the physical size of their ECR zones in relation to the size of their plasma volumes (spatial and frequency domain methods).^3-5 A 6 GHz, all-permanent magnet ECR ion source with a large resonant plasma volume has been tested at ORNL.^6 The magnetic circuit can be configured for creating both flat-β (volume) and conventional minimum-β (surface) resonance conditions. Direct comparisons of the performance of the two source types can be made under similar operating conditions. In this paper, we clearly demonstrate that the flat-β source outperforms its minimum-β counterpart in terms of charge state distribution and intensity within a particular charge state. ^1bilheuxhn@ornl.gov ^2Managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. ^3G.D. Alton, D.N. Smithe, Rev. Sci. Instrum. 65 (1994) 775. ^4G.D. Alton et al., Rev. Sci. Instrum. 69 (1998) 2305. ^5Z.Q. Xie, C.M. Lyneis, Rev. Sci. Instrum. 66 (1995) 4218. ^6Y. Liu et al., Rev. Sci. Instrum. 69 (1998) 1311.

7 CFR 953.43 - Minimum standards of quality.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 8 2010-01-01 2010-01-01 false Minimum standards of quality. 953.43 Section 953.43... SOUTHEASTERN STATES Order Regulating Handling Regulations § 953.43 Minimum standards of quality. (a) Recommendation. Whenever the committee deems it advisable to establish and maintain minimum standards of quality...

7 CFR 953.43 - Minimum standards of quality.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 7 Agriculture 8 2013-01-01 2013-01-01 false Minimum standards of quality. 953.43 Section 953.43... SOUTHEASTERN STATES Order Regulating Handling Regulations § 953.43 Minimum standards of quality. (a) Recommendation. Whenever the committee deems it advisable to establish and maintain minimum standards of quality...

7 CFR 953.43 - Minimum standards of quality.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 7 Agriculture 8 2011-01-01 2011-01-01 false Minimum standards of quality. 953.43 Section 953.43... SOUTHEASTERN STATES Order Regulating Handling Regulations § 953.43 Minimum standards of quality. (a) Recommendation. Whenever the committee deems it advisable to establish and maintain minimum standards of quality...

7 CFR 953.43 - Minimum standards of quality.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 7 Agriculture 8 2014-01-01 2014-01-01 false Minimum standards of quality. 953.43 Section 953.43... SOUTHEASTERN STATES Order Regulating Handling Regulations § 953.43 Minimum standards of quality. (a) Recommendation. Whenever the committee deems it advisable to establish and maintain minimum standards of quality...

7 CFR 953.43 - Minimum standards of quality.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 7 Agriculture 8 2012-01-01 2012-01-01 false Minimum standards of quality. 953.43 Section 953.43... SOUTHEASTERN STATES Order Regulating Handling Regulations § 953.43 Minimum standards of quality. (a) Recommendation. Whenever the committee deems it advisable to establish and maintain minimum standards of quality...

12 CFR 263.82 - Establishment of minimum capital levels.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 12 Banks and Banking 3 2010-01-01 2010-01-01 false Establishment of minimum capital levels. 263.82... Maintain Adequate Capital § 263.82 Establishment of minimum capital levels. The Board has established minimum capital levels for state member banks and bank holding companies in its Capital Adequacy...

NREL Improves Building Energy Simulation Programs Through Diagnostic Testing (Fact Sheet)

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

Not Available

2012-01-01

This technical highlight describes NREL research to develop Building Energy Simulation Test for Existing Homes (BESTEST-EX) to increase the quality and accuracy of energy analysis tools for the building retrofit market. Researchers at the National Renewable Energy Laboratory (NREL) have developed a new test procedure to increase the quality and accuracy of energy analysis tools for the building retrofit market. The Building Energy Simulation Test for Existing Homes (BESTEST-EX) is a test procedure that enables software developers to evaluate the performance of their audit tools in modeling energy use and savings in existing homes when utility bills are available formore » model calibration. Similar to NREL's previous energy analysis tests, such as HERS BESTEST and other BESTEST suites included in ANSI/ASHRAE Standard 140, BESTEST-EX compares software simulation findings to reference results generated with state-of-the-art simulation tools such as EnergyPlus, SUNREL, and DOE-2.1E. The BESTEST-EX methodology: (1) Tests software predictions of retrofit energy savings in existing homes; (2) Ensures building physics calculations and utility bill calibration procedures perform to a minimum standard; and (3) Quantifies impacts of uncertainties in input audit data and occupant behavior. BESTEST-EX includes building physics and utility bill calibration test cases. The diagram illustrates the utility bill calibration test cases. Participants are given input ranges and synthetic utility bills. Software tools use the utility bills to calibrate key model inputs and predict energy savings for the retrofit cases. Participant energy savings predictions using calibrated models are compared to NREL predictions using state-of-the-art building energy simulation programs.« less

The migratory impact of minimum wage legislation: Puerto Rico, 1970-1987.

PubMed

Santiago, C E

1993-01-01

"This study examines the impact of minimum wage setting on labor migration. A multiple time series framework is applied to monthly data for Puerto Rico from 1970-1987. The results show that net emigration from Puerto Rico to the United States fell in response to significant changes in the manner in which minimum wage policy was conducted, particularly after 1974. The extent of commuter type labor migration between Puerto Rico and the United States is influenced by minimum wage policy, with potentially important consequences for human capital investment and long-term standards of living." excerpt

Design Considerations for Attitude State Awareness and Prevention of Entry into Unusual Attitudes

NASA Technical Reports Server (NTRS)

Ellis, Kyle K. E.; Prinzel, Lawrence J., III; Arthur, Jarvis J.; Nicholas, Stephanie N.; Kiggins, Daniel; Verstynen, Harry; Hubbs, Clay; Wilkerson, James

2017-01-01

Loss of control - inflight (LOC-I) has historically represented the largest category of commercial aviation fatal accidents. A review of the worldwide transport airplane accidents (2001-2010) evinced that loss of attitude or energy state awareness was responsible for a large majority of the LOC-I events. A Commercial Aviation Safety Team (CAST) study of 18 worldwide loss-of-control accidents and incidents determined that flight crew loss of attitude awareness or energy state awareness due to lack of external visual reference cues was a significant causal factor in 17 of the 18 reviewed flights. CAST recommended that "Virtual Day-Visual Meteorological Condition" (Virtual Day-VMC) displays be developed to provide the visual cues necessary to prevent loss-of-control resulting from flight crew spatial disorientation and loss of energy state awareness. Synthetic vision or equivalent systems (SVS) were identified for a design "safety enhancement" (SE-200). Part of this SE involves the conduct of research for developing minimum aviation system performance standards (MASPS) for these flight deck display technologies to aid flight crew attitude and energy state awareness similar to that of a virtual day-VMC-like environment. This paper will describe a novel experimental approach to evaluating a flight crew's ability to maintain attitude awareness and to prevent entry into unusual attitudes across several SVS optical flow design considerations. Flight crews were subjected to compound-event scenarios designed to elicit channelized attention and startle/surprise within the crew. These high-fidelity scenarios, designed from real-world events, enable evaluation of the efficacy of SVS at improving flight crew attitude awareness to reduce the occurrence of LOC-I incidents in commercial flight operations.

Better, Cheaper, Faster Molecular Dynamics

NASA Technical Reports Server (NTRS)

Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

2001-01-01

Recent, revolutionary progress in genomics and structural, molecular and cellular biology has created new opportunities for molecular-level computer simulations of biological systems by providing vast amounts of data that require interpretation. These opportunities are further enhanced by the increasing availability of massively parallel computers. For many problems, the method of choice is classical molecular dynamics (iterative solving of Newton's equations of motion). It focuses on two main objectives. One is to calculate the relative stability of different states of the system. A typical problem that has' such an objective is computer-aided drug design. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), "native" state. Perhaps the best example of such a problem is protein folding. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to "quasi non-ergodicity", whereby a part of phase space is inaccessible on time scales of the simulation. To overcome this difficulty and to extend molecular dynamics to "biological" time scales (millisecond or longer) new physical formulations and new algorithmic developments are required. To be efficient they should account for natural limitations of multi-processor computer architecture. I will present work along these lines done in my group. In particular, I will focus on a new approach to calculating the free energies (stability) of different states and to overcoming "the curse of rare events". I will also discuss algorithmic improvements to multiple time step methods and to the treatment of slowly decaying, log-ranged, electrostatic effects.

Capture and quality control mechanisms for ATP binding

PubMed Central

Li, Li; Martinis, Susan A.

2013-01-01

The catalytic events in members of the nucleotidylyl transferase superfamily are initiated by a millisecond binding of ATP in the active site. Through metadynamics simulations on a class I aminoacyl-tRNA synthetase (aaRSs), the largest group in the superfamily, we calculate the free energy landscape of ATP selection and binding. Mutagenesis studies and fluorescence spectroscopy validated the identification of the most populated intermediate states. The rapid first binding step involves formation of encounter complexes captured through a fly-casting mechanism that acts up on the triphosphate moiety of ATP. In the slower nucleoside binding step, a conserved histidine in the HxxH motif orients the incoming ATP through base-stacking interactions resulting in a deep minimum in the free energy surface. Mutation of this histidine significantly decreases the binding affinity measured experimentally and computationally. The metadynamics simulations further reveal an intermediate quality control state that the synthetases and most likely other members of the superfamily use to select ATP over other nucleoside triphosphates. PMID:23276298

Efficient Online Optimized Quantum Control for Adiabatic Quantum Computation

NASA Astrophysics Data System (ADS)

Quiroz, Gregory

Adiabatic quantum computation (AQC) relies on controlled adiabatic evolution to implement a quantum algorithm. While control evolution can take many forms, properly designed time-optimal control has been shown to be particularly advantageous for AQC. Grover's search algorithm is one such example where analytically-derived time-optimal control leads to improved scaling of the minimum energy gap between the ground state and first excited state and thus, the well-known quadratic quantum speedup. Analytical extensions beyond Grover's search algorithm present a daunting task that requires potentially intractable calculations of energy gaps and a significant degree of model certainty. Here, an in situ quantum control protocol is developed for AQC. The approach is shown to yield controls that approach the analytically-derived time-optimal controls for Grover's search algorithm. In addition, the protocol's convergence rate as a function of iteration number is shown to be essentially independent of system size. Thus, the approach is potentially scalable to many-qubit systems.

The vibrational Jahn-Teller effect in E⊗e systems

NASA Astrophysics Data System (ADS)

Thapaliya, Bishnu P.; Dawadi, Mahesh B.; Ziegler, Christopher; Perry, David S.

2015-10-01

The Jahn-Teller theorem is applied in the vibrational context where degenerate high-frequency vibrational states (E) are considered as adiabatic functions of low-frequency vibrational coordinates (e). For CH3CN and Cr(C6H6)(CO)3, the global minimum of the non-degenerate electronic potential energy surface occurs at the C3v geometry, but in CH3OH, the equilibrium geometry is far from the C3v reference geometry. In the former cases, the computed spontaneous Jahn-Teller distortion is exceptionally small. In methanol, the vibrational Jahn-Teller interaction results in the splitting of the degenerate E-type CH stretch into what have been traditionally assigned as the distinct ν2 and ν9 vibrational bands. The ab initio vibrational frequencies are fit precisely by a two-state high-order Jahn-Teller Hamiltonian (Viel and Eisfeld, 2004). The presence of vibrational conical intersections, including 7 for CH3OH, has implications for spectroscopy, for geometric phase, and for ultrafast localized non-adiabatic energy transfer.

A Rocket Engine Design Expert System

NASA Technical Reports Server (NTRS)

Davidian, Kenneth J.

1989-01-01

The overall structure and capabilities of an expert system designed to evaluate rocket engine performance are described. The expert system incorporates a JANNAF standard reference computer code to determine rocket engine performance and a state of the art finite element computer code to calculate the interactions between propellant injection, energy release in the combustion chamber, and regenerative cooling heat transfer. Rule-of-thumb heuristics were incorporated for the H2-O2 coaxial injector design, including a minimum gap size constraint on the total number of injector elements. One dimensional equilibrium chemistry was used in the energy release analysis of the combustion chamber. A 3-D conduction and/or 1-D advection analysis is used to predict heat transfer and coolant channel wall temperature distributions, in addition to coolant temperature and pressure drop. Inputting values to describe the geometry and state properties of the entire system is done directly from the computer keyboard. Graphical display of all output results from the computer code analyses is facilitated by menu selection of up to five dependent variables per plot.

A rocket engine design expert system

NASA Technical Reports Server (NTRS)

Davidian, Kenneth J.

1989-01-01

The overall structure and capabilities of an expert system designed to evaluate rocket engine performance are described. The expert system incorporates a JANNAF standard reference computer code to determine rocket engine performance and a state-of-the-art finite element computer code to calculate the interactions between propellant injection, energy release in the combustion chamber, and regenerative cooling heat transfer. Rule-of-thumb heuristics were incorporated for the hydrogen-oxygen coaxial injector design, including a minimum gap size constraint on the total number of injector elements. One-dimensional equilibrium chemistry was employed in the energy release analysis of the combustion chamber and three-dimensional finite-difference analysis of the regenerative cooling channels was used to calculate the pressure drop along the channels and the coolant temperature as it exits the coolant circuit. Inputting values to describe the geometry and state properties of the entire system is done directly from the computer keyboard. Graphical display of all output results from the computer code analyses is facilitated by menu selection of up to five dependent variables per plot.

Phase Diagram for Magnon Condensate in Yttrium Iron Garnet Film

PubMed Central

Li, Fuxiang; Saslow, Wayne M.; Pokrovsky, Valery L.

2013-01-01

Recently, magnons, which are quasiparticles describing the collective motion of spins, were found to undergo Bose-Einstein condensation (BEC) at room temperature in films of Yttrium Iron Garnet (YIG). Unlike other quasiparticle BEC systems, this system has a spectrum with two degenerate minima, which makes it possible for the system to have two condensates in momentum space. Recent Brillouin Light Scattering studies for a microwave-pumped YIG film of thickness d = 5 μm and field H = 1 kOe find a low-contrast interference pattern at the characteristic wavevector Q of the magnon energy minimum. In this report, we show that this modulation pattern can be quantitatively explained as due to unequal but coherent Bose-Einstein condensation of magnons into the two energy minima. Our theory predicts a transition from a high-contrast symmetric state to a low-contrast non-symmetric state on varying the d and H, and a new type of collective oscillation. PMID:23455849

Alkylpurine glycosylase D employs DNA sculpting as a strategy to extrude and excise damaged bases.

PubMed

Kossmann, Bradley; Ivanov, Ivaylo

2014-07-01

Alkylpurine glycosylase D (AlkD) exhibits a unique base excision strategy. Instead of interacting directly with the lesion, the enzyme engages the non-lesion DNA strand. AlkD induces flipping of the alkylated and opposing base accompanied by DNA stack compression. Since this strategy leaves the alkylated base solvent exposed, the means to achieve enzymatic cleavage had remained unclear. We determined a minimum energy path for flipping out a 3-methyl adenine by AlkD and computed a potential of mean force along this path to delineate the energetics of base extrusion. We show that AlkD acts as a scaffold to stabilize three distinct DNA conformations, including the final extruded state. These states are almost equivalent in free energy and separated by low barriers. Thus, AlkD acts by sculpting the global DNA conformation to achieve lesion expulsion from DNA. N-glycosidic bond scission is then facilitated by a backbone phosphate group proximal to the alkylated base.

Capture and quality control mechanisms for adenosine-5'-triphosphate binding.

PubMed

Li, Li; Martinis, Susan A; Luthey-Schulten, Zaida

2013-04-24

The catalytic events in members of the nucleotidylyl transferase superfamily are initiated by a millisecond binding of ATP in the active site. Through metadynamics simulations on a class I aminoacyl-tRNA synthetase (aaRSs), the largest group in the superfamily, we calculate the free energy landscape of ATP selection and binding. Mutagenesis studies and fluorescence spectroscopy validated the identification of the most populated intermediate states. The rapid first binding step involves formation of encounter complexes captured through a fly casting mechanism that acts upon the triphosphate moiety of ATP. In the slower nucleoside binding step, a conserved histidine in the HxxH motif orients the incoming ATP through base-stacking interactions resulting in a deep minimum in the free energy surface. Mutation of this histidine significantly decreases the binding affinity measured experimentally and computationally. The metadynamics simulations further reveal an intermediate quality control state that the synthetases and most likely other members of the superfamily use to select ATP over other nucleoside triphosphates.

Selective excitation of exciton transitions in PTCDA crystals and films

NASA Astrophysics Data System (ADS)

Gangilenka, V. R.; Titova, L. V.; Smith, L. M.; Wagner, H. P.; Desilva, L. A. A.; Gisslén, L.; Scholz, R.

2010-04-01

Photoluminescence excitation studies on 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) single crystals and polycrystalline PTCDA films are compared to the calculated excitonic dispersion deduced from an exciton model including the coupling between Frenkel and charge transfer (CT) excitons along the stacking direction. For excitation energies below the 0-0 Frenkel exciton absorption band at 5 K these measurements enable the selective excitation of several CT states. The CT2 state involving stacked PTCDA molecules reveals two excitation resonances originating from different vibronic sublevels. Moreover, the fundamental transition of the CT1 exciton state delocalized over both basis molecules in the crystal unit cell has been identified from the corresponding excitation resonance. From the excitation energy dependence the fundamental transition energies of the CT2 and CT1 excitons have been deduced to occur at 1.95 and 1.98 eV, respectively. When the excitation energy exceeds ˜2.08eV , we observe a strong emission channel which is related to the indirect minimum of the lowest dispersion branch dominated by Frenkel excitons. Photoluminescence excitation spectroscopy measurements on polycrystalline PTCDA films reveal a strong CT2 signal intensity which is attributed to an increased density of defect-related CT2 states that are preferentially formed by slightly deformed or compressed stacked PTCDA molecules in the vicinity of defects or at grain boundaries. Temperature-dependent PL measurements in polycrystalline PTCDA films between 10 and 300 K at an excitation of 1.88 eV further allow a detailed investigation of the CT2 transition and its vibronic subband.

Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re(I)(bpy)(CO)3(PR3)](+) complex.

PubMed

Saita, Kenichiro; Harabuchi, Yu; Taketsugu, Tetsuya; Ishitani, Osamu; Maeda, Satoshi

2016-07-14

The mechanism of the CO ligand dissociation of fac-[Re(I)(bpy)(CO)3P(OMe)3](+) has theoretically been investigated, as the dominant process of the photochemical ligand substitution (PLS) reactions of fac-[Re(I)(bpy)(CO)3PR3](+), by using the (TD-)DFT method. The PLS reactivity can be determined by the topology of the T1 potential energy surface because the photoexcited complex is able to decay into the T1 state by internal conversions (through conical intersections) and intersystem crossings (via crossing seams) with sufficiently low energy barriers. The T1 state has a character of the metal-to-ligand charge-transfer ((3)MLCT) around the Franck-Condon region, and it changes to the metal-centered ((3)MC) state as the Re-CO bond is elongated and bent. The equatorial CO ligand has a much higher energy barrier to leave than that of the axial CO, so that the axial CO ligand selectively dissociates in the PLS reaction. The single-component artificial force induced reaction (SC-AFIR) search reveals the CO dissociation pathway in photostable fac-[Re(I)(bpy)(CO)3Cl]; however, the dissociation barrier on the T1 state is substantially higher than that in fac-[Re(I)(bpy)(CO)3PR3](+) and the minimum-energy seams of crossings (MESXs) are located before and below the barrier. The MESXs have also been searched in fac-[Re(I)(bpy)(CO)3PR3](+) and no MESXs were found before and below the barrier.

Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study.

PubMed

Ponce-Pérez, R; Cocoletzi, Gregorio H; Takeuchi, Noboru

2017-11-28

Spin-polarized first-principles total-energy calculations have been performed to investigate the possible chain reaction of acetylene molecules mediated by hydrogen abstraction on hydrogenated hexagonal boron nitride monolayers. Calculations have been done within the periodic density functional theory (DFT), employing the PBE exchange correlation potential, with van der Waals corrections (vdW-DF). Reactions at two different sites have been considered: hydrogen vacancies on top of boron and on top of nitrogen atoms. As previously calculated, at the intermediate state of the reaction, when the acetylene molecule is attached to the surface, the adsorption energy is of the order of -0.82 eV and -0.20 eV (measured with respect to the energy of the non interacting molecule-substrate system) for adsorption on top of boron and nitrogen atoms, respectively. After the hydrogen abstraction takes place, the system gains additional energy, resulting in adsorption energies of -1.52 eV and -1.30 eV, respectively. These results suggest that the chain reaction is energetically favorable. The calculated minimum energy path (MEP) for hydrogen abstraction shows very small energy barriers of the order of 5 meV and 22 meV for the reaction on top of boron and nitrogen atoms, respectively. Finally, the density of states (DOS) evolution study helps to understand the chain reaction mechanism. Graphical abstract Acetylene chain reaction on hydrogenated boron nitride monolayers.

On gravity's role in the genesis of rest masses of classical fields

NASA Astrophysics Data System (ADS)

Szabados, László B.

2018-03-01

It is shown that in the Einstein-conformally coupled Higgs-Maxwell system with Friedman-Robertson-Walker symmetries the energy density of the Higgs field has stable local minimum only if the mean curvature of the t=const hypersurfaces is less than a finite critical value χ _c, while for greater mean curvature the energy density is not bounded from below. Therefore, there are extreme gravitational situations in which even quasi-locally defined instantaneous vacuum states of the Higgs sector cannot exist, and hence one cannot at all define the rest mass of all the classical fields. On hypersurfaces with mean curvature less than χ _c the energy density has the `wine bottle' (rather than the familiar `Mexican hat') shape, and the gauge field can get rest mass via the Brout-Englert-Higgs mechanism. The spacelike hypersurface with the critical mean curvature represents the moment of `genesis' of rest masses.

Theoretical survey of the reaction between osmium and acetaldehyde

NASA Astrophysics Data System (ADS)

Dai, Guo-Liang; Wang, Chuan-Feng

2012-05-01

The mechanism of the reaction of osmium atom with acetaldehyde has been investigated with a DFT approach. All the stationary points are determined at the UB3LYP/ sdd/6-311++G** level of the theory. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of a CH3CHO-metal complex followed by C-C, aldehyde C-H, C-O, and methyl C-H activation. These reactions can lead to four different products (HOsCH3 + CO, OsCO + CH4, OsCOCH3 + H, and OsO + C2H4). The minimum energy reaction path is found to involve the spin inversion in the initial reaction step. This potential energy curve-crossing dramatically affects reaction exothermic. The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction.

Thermal energy storage for the Stirling engine powered automobile

NASA Technical Reports Server (NTRS)

Morgan, D. T. (Editor)

1979-01-01

A thermal energy storage (TES) system developed for use with the Stirling engine as an automotive power system has gravimetric and volumetric storage densities which are competitive with electric battery storage systems, meets all operational requirements for a practical vehicle, and can be packaged in compact sized automobiles with minimum impact on passenger and freight volume. The TES/Stirling system is the only storage approach for direct use of combustion heat from fuel sources not suitable for direct transport and use on the vehicle. The particular concept described is also useful for a dual mode TES/liquid fuel system in which the TES (recharged from an external energy source) is used for short duration trips (approximately 10 miles or less) and liquid fuel carried on board the vehicle used for long duration trips. The dual mode approach offers the potential of 50 percent savings in the consumption of premium liquid fuels for automotive propulsion in the United States.

Minimum energy information fusion in sensor networks

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

Chapline, G

1999-05-11

In this paper we consider how to organize the sharing of information in a distributed network of sensors and data processors so as to provide explanations for sensor readings with minimal expenditure of energy. We point out that the Minimum Description Length principle provides an approach to information fusion that is more naturally suited to energy minimization than traditional Bayesian approaches. In addition we show that for networks consisting of a large number of identical sensors Kohonen self-organization provides an exact solution to the problem of combing the sensor outputs into minimal description length explanations.

Fully invariant wavelet enhanced minimum average correlation energy filter for object recognition in cluttered and occluded environments

NASA Astrophysics Data System (ADS)

Tehsin, Sara; Rehman, Saad; Riaz, Farhan; Saeed, Omer; Hassan, Ali; Khan, Muazzam; Alam, Muhammad S.

2017-05-01

A fully invariant system helps in resolving difficulties in object detection when camera or object orientation and position are unknown. In this paper, the proposed correlation filter based mechanism provides the capability to suppress noise, clutter and occlusion. Minimum Average Correlation Energy (MACE) filter yields sharp correlation peaks while considering the controlled correlation peak value. Difference of Gaussian (DOG) Wavelet has been added at the preprocessing stage in proposed filter design that facilitates target detection in orientation variant cluttered environment. Logarithmic transformation is combined with a DOG composite minimum average correlation energy filter (WMACE), capable of producing sharp correlation peaks despite any kind of geometric distortion of target object. The proposed filter has shown improved performance over some of the other variant correlation filters which are discussed in the result section.

Investigation of Cost and Energy Optimization of Drinking Water Distribution Systems.

PubMed

Cherchi, Carla; Badruzzaman, Mohammad; Gordon, Matthew; Bunn, Simon; Jacangelo, Joseph G

2015-11-17

Holistic management of water and energy resources through energy and water quality management systems (EWQMSs) have traditionally aimed at energy cost reduction with limited or no emphasis on energy efficiency or greenhouse gas minimization. This study expanded the existing EWQMS framework and determined the impact of different management strategies for energy cost and energy consumption (e.g., carbon footprint) reduction on system performance at two drinking water utilities in California (United States). The results showed that optimizing for cost led to cost reductions of 4% (Utility B, summer) to 48% (Utility A, winter). The energy optimization strategy was successfully able to find the lowest energy use operation and achieved energy usage reductions of 3% (Utility B, summer) to 10% (Utility A, winter). The findings of this study revealed that there may be a trade-off between cost optimization (dollars) and energy use (kilowatt-hours), particularly in the summer, when optimizing the system for the reduction of energy use to a minimum incurred cost increases of 64% and 184% compared with the cost optimization scenario. Water age simulations through hydraulic modeling did not reveal any adverse effects on the water quality in the distribution system or in tanks from pump schedule optimization targeting either cost or energy minimization.

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster.

PubMed

Jindal, Shweta; Chiriki, Siva; Bulusu, Satya S

2017-05-28

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au 147 ), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au 147 , and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au 147 is performed, and it is concluded that Au 147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster

NASA Astrophysics Data System (ADS)

Jindal, Shweta; Chiriki, Siva; Bulusu, Satya S.

2017-05-01

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au147), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au147, and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au147 is performed, and it is concluded that Au147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.

Law of the Minimum paradoxes.

PubMed

Gorban, Alexander N; Pokidysheva, Lyudmila I; Smirnova, Elena V; Tyukina, Tatiana A

2011-09-01

The "Law of the Minimum" states that growth is controlled by the scarcest resource (limiting factor). This concept was originally applied to plant or crop growth (Justus von Liebig, 1840, Salisbury, Plant physiology, 4th edn., Wadsworth, Belmont, 1992) and quantitatively supported by many experiments. Some generalizations based on more complicated "dose-response" curves were proposed. Violations of this law in natural and experimental ecosystems were also reported. We study models of adaptation in ensembles of similar organisms under load of environmental factors and prove that violation of Liebig's law follows from adaptation effects. If the fitness of an organism in a fixed environment satisfies the Law of the Minimum then adaptation equalizes the pressure of essential factors and, therefore, acts against the Liebig's law. This is the the Law of the Minimum paradox: if for a randomly chosen pair "organism-environment" the Law of the Minimum typically holds, then in a well-adapted system, we have to expect violations of this law.For the opposite interaction of factors (a synergistic system of factors which amplify each other), adaptation leads from factor equivalence to limitations by a smaller number of factors.For analysis of adaptation, we develop a system of models based on Selye's idea of the universal adaptation resource (adaptation energy). These models predict that under the load of an environmental factor a population separates into two groups (phases): a less correlated, well adapted group and a highly correlated group with a larger variance of attributes, which experiences problems with adaptation. Some empirical data are presented and evidences of interdisciplinary applications to econometrics are discussed. © Society for Mathematical Biology 2010

Molecular mechanisms of hydrogen loaded B-hydroquinone clathrate

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

Daschbach, John L.; Chang, Tsun-Mei; Corrales, Louis R.

2006-09-07

Molecular dynamics simulations are used to investigate the molecular interactions of hydrogen loaded beta-hydroquinone clathrate. It is found that at lower temperatures, higher loadings are more stable, whereas, at higher temperatures, lower loadings are more stable. This trend can be understood based on the interactions in the system. For loadings greater than one, the repulsive forces between the guest molecules shove each other towards the attractive forces between the guest and host molecules leading to a stabilized minimum energy configuration at low temperatures. At higher temperatures greater displacements take the system away from the shallow energy minimum and the trendmore » reverses. The asymmetries of the clathrate cage structure are due to the presence of the attractive forces at loadings greater than one that lead to confined states. The nature of the cavity structure is nearly spherical for a loading of one, leads to preferential occupation near the hydroxyl ring crowns of the cavity with a loading of two, and at higher loadings, leads to occupation of the interstitial sites (the hydroxyl rings) between cages by a single H2 molecule with the remaining molecules occupying the equatorial plane of the cavity. At higher temperatures, the cavity is more uniformly occupied for all loadings, where the occupation of the interstitial positions of the cavities leads to facile diffusion. ACKNOWLEDGEMENT This work was partially supported by NIDO (Japan), LDRD (PNNL), EERE U.S. Department of Energy, and by OBES, U.S. DOE. The Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy« less